Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_acetonitrile.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-100100.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= 100102. 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=acetonitrile) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=2,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 = 0.01060 SCF Done: E(RM062X) = -1794.88217754 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96721 -25.28511 -25.27464 -19.64748 -14.86402 Alpha occ. eigenvalues -- -14.80411 -14.77408 -14.77243 -14.76447 -10.65406 Alpha occ. eigenvalues -- -10.64996 -10.63664 -10.62757 -10.62713 -10.60799 Alpha occ. eigenvalues -- -10.60664 -10.60147 -10.60001 -10.59951 -10.59091 Alpha occ. eigenvalues -- -10.58457 -10.57935 -10.57850 -10.57765 -10.57344 Alpha occ. eigenvalues -- -10.57154 -10.57050 -10.56960 -10.56637 -10.56375 Alpha occ. eigenvalues -- -10.54042 -8.31336 -6.23305 -6.23084 -6.22901 Alpha occ. eigenvalues -- -1.38097 -1.37617 -1.21525 -1.16413 -1.08919 Alpha occ. eigenvalues -- -1.02591 -1.02533 -0.98725 -0.98539 -0.95983 Alpha occ. eigenvalues -- -0.92907 -0.90430 -0.89855 -0.87115 -0.86459 Alpha occ. eigenvalues -- -0.86362 -0.84252 -0.82214 -0.76512 -0.74366 Alpha occ. eigenvalues -- -0.72955 -0.72618 -0.72396 -0.71336 -0.69217 Alpha occ. eigenvalues -- -0.68544 -0.66949 -0.65429 -0.63869 -0.62914 Alpha occ. eigenvalues -- -0.62302 -0.61633 -0.60571 -0.59511 -0.57977 Alpha occ. eigenvalues -- -0.57537 -0.57163 -0.56656 -0.55540 -0.54636 Alpha occ. eigenvalues -- -0.54008 -0.53666 -0.52749 -0.52224 -0.51272 Alpha occ. eigenvalues -- -0.50985 -0.50707 -0.50332 -0.50087 -0.49292 Alpha occ. eigenvalues -- -0.48375 -0.47547 -0.47152 -0.46810 -0.46022 Alpha occ. eigenvalues -- -0.44864 -0.44843 -0.43887 -0.43380 -0.43090 Alpha occ. eigenvalues -- -0.42896 -0.42747 -0.42183 -0.41992 -0.41222 Alpha occ. eigenvalues -- -0.40233 -0.39674 -0.37334 -0.36606 -0.35766 Alpha occ. eigenvalues -- -0.35364 -0.34189 -0.34069 -0.33232 -0.32565 Alpha occ. eigenvalues -- -0.31857 -0.30424 -0.27911 Alpha virt. eigenvalues -- -0.03313 0.00481 0.01607 0.01946 0.02874 Alpha virt. eigenvalues -- 0.03954 0.04962 0.07781 0.07992 0.08824 Alpha virt. eigenvalues -- 0.12287 0.12794 0.13585 0.14472 0.15084 Alpha virt. eigenvalues -- 0.15900 0.16293 0.17126 0.17752 0.18478 Alpha virt. eigenvalues -- 0.18783 0.19159 0.19281 0.19791 0.20508 Alpha virt. eigenvalues -- 0.21145 0.21217 0.21472 0.22432 0.22928 Alpha virt. eigenvalues -- 0.23043 0.23551 0.24487 0.24703 0.25160 Alpha virt. eigenvalues -- 0.25627 0.26099 0.26420 0.27375 0.28917 Alpha virt. eigenvalues -- 0.29391 0.29556 0.29965 0.31060 0.31476 Alpha virt. eigenvalues -- 0.32896 0.33548 0.33950 0.34605 0.36269 Alpha virt. eigenvalues -- 0.36818 0.37190 0.38400 0.39453 0.40965 Alpha virt. eigenvalues -- 0.41746 0.42101 0.42954 0.44268 0.44703 Alpha virt. eigenvalues -- 0.47680 0.47893 0.48661 0.49744 0.52550 Alpha virt. eigenvalues -- 0.52905 0.54130 0.54174 0.55006 0.55877 Alpha virt. eigenvalues -- 0.56085 0.56305 0.56856 0.57264 0.58006 Alpha virt. eigenvalues -- 0.58392 0.59058 0.59239 0.59416 0.60390 Alpha virt. eigenvalues -- 0.60573 0.61500 0.61969 0.62512 0.62605 Alpha virt. eigenvalues -- 0.62938 0.63194 0.63703 0.63915 0.64455 Alpha virt. eigenvalues -- 0.65552 0.65686 0.66375 0.66586 0.67558 Alpha virt. eigenvalues -- 0.67916 0.69373 0.69803 0.69817 0.70294 Alpha virt. eigenvalues -- 0.70594 0.70932 0.71245 0.71593 0.72569 Alpha virt. eigenvalues -- 0.73248 0.74696 0.75302 0.76319 0.77120 Alpha virt. eigenvalues -- 0.77315 0.78137 0.78933 0.79764 0.80593 Alpha virt. eigenvalues -- 0.81092 0.82007 0.82745 0.83079 0.83373 Alpha virt. eigenvalues -- 0.83564 0.84100 0.84375 0.85125 0.85583 Alpha virt. eigenvalues -- 0.86438 0.87053 0.87536 0.87980 0.88301 Alpha virt. eigenvalues -- 0.88796 0.89089 0.89209 0.90249 0.90820 Alpha virt. eigenvalues -- 0.91356 0.91441 0.92362 0.92601 0.92865 Alpha virt. eigenvalues -- 0.93571 0.93922 0.94977 0.95176 0.95533 Alpha virt. eigenvalues -- 0.96653 0.97886 0.98056 0.99337 0.99896 Alpha virt. eigenvalues -- 1.00119 1.00949 1.02121 1.02701 1.03465 Alpha virt. eigenvalues -- 1.03929 1.04353 1.05041 1.06016 1.06757 Alpha virt. eigenvalues -- 1.08059 1.08701 1.09238 1.11091 1.12740 Alpha virt. eigenvalues -- 1.14304 1.15375 1.16458 1.17282 1.18508 Alpha virt. eigenvalues -- 1.19119 1.19851 1.20798 1.21168 1.21837 Alpha virt. eigenvalues -- 1.23060 1.24123 1.25523 1.27101 1.27378 Alpha virt. eigenvalues -- 1.27944 1.28752 1.29081 1.30103 1.31496 Alpha virt. eigenvalues -- 1.31986 1.32781 1.34421 1.35520 1.36632 Alpha virt. eigenvalues -- 1.36996 1.37838 1.39106 1.39797 1.41156 Alpha virt. eigenvalues -- 1.41694 1.42073 1.42313 1.43101 1.43406 Alpha virt. eigenvalues -- 1.43706 1.43793 1.44356 1.45055 1.45847 Alpha virt. eigenvalues -- 1.47941 1.48324 1.48795 1.49274 1.49390 Alpha virt. eigenvalues -- 1.50277 1.51676 1.52633 1.54068 1.54542 Alpha virt. eigenvalues -- 1.55763 1.56467 1.57247 1.57844 1.58528 Alpha virt. eigenvalues -- 1.60993 1.63435 1.65842 1.65955 1.67196 Alpha virt. eigenvalues -- 1.68224 1.70388 1.71443 1.72374 1.74206 Alpha virt. eigenvalues -- 1.76289 1.77006 1.78784 1.79093 1.79785 Alpha virt. eigenvalues -- 1.80837 1.80923 1.81892 1.82560 1.83833 Alpha virt. eigenvalues -- 1.84401 1.84893 1.85583 1.85913 1.86248 Alpha virt. eigenvalues -- 1.87449 1.87625 1.89113 1.89862 1.90507 Alpha virt. eigenvalues -- 1.91108 1.91618 1.92983 1.94594 1.95949 Alpha virt. eigenvalues -- 1.96187 1.97007 1.97076 1.97460 1.97674 Alpha virt. eigenvalues -- 1.98098 1.98444 1.99935 2.00316 2.00971 Alpha virt. eigenvalues -- 2.01248 2.01455 2.02817 2.03252 2.04255 Alpha virt. eigenvalues -- 2.05053 2.05510 2.05716 2.08001 2.09061 Alpha virt. eigenvalues -- 2.09470 2.09870 2.10445 2.10879 2.11724 Alpha virt. eigenvalues -- 2.13066 2.13638 2.14226 2.14498 2.15714 Alpha virt. eigenvalues -- 2.16498 2.16819 2.18953 2.19618 2.20176 Alpha virt. eigenvalues -- 2.22006 2.22414 2.24720 2.25215 2.26256 Alpha virt. eigenvalues -- 2.27210 2.28072 2.28322 2.29063 2.29591 Alpha virt. eigenvalues -- 2.30564 2.30724 2.31290 2.32202 2.32318 Alpha virt. eigenvalues -- 2.33259 2.34521 2.34627 2.36259 2.36532 Alpha virt. eigenvalues -- 2.38318 2.38676 2.38809 2.40426 2.40934 Alpha virt. eigenvalues -- 2.42030 2.42391 2.42943 2.43773 2.44379 Alpha virt. eigenvalues -- 2.44955 2.46691 2.47612 2.48225 2.49188 Alpha virt. eigenvalues -- 2.50253 2.51136 2.51842 2.52119 2.53307 Alpha virt. eigenvalues -- 2.53723 2.55189 2.55913 2.56010 2.57612 Alpha virt. eigenvalues -- 2.58847 2.59506 2.60050 2.60433 2.60659 Alpha virt. eigenvalues -- 2.61061 2.61513 2.62331 2.63667 2.64378 Alpha virt. eigenvalues -- 2.64853 2.66477 2.66832 2.67706 2.68093 Alpha virt. eigenvalues -- 2.68648 2.70371 2.70962 2.71047 2.71590 Alpha virt. eigenvalues -- 2.73988 2.74845 2.76466 2.77127 2.78239 Alpha virt. eigenvalues -- 2.78489 2.79759 2.81126 2.81840 2.84284 Alpha virt. eigenvalues -- 2.84822 2.85740 2.86033 2.87911 2.89726 Alpha virt. eigenvalues -- 2.90552 2.92280 2.92640 2.94322 2.96417 Alpha virt. eigenvalues -- 2.98535 2.99133 3.02788 3.05682 3.05897 Alpha virt. eigenvalues -- 3.06402 3.08482 3.10844 3.11739 3.13416 Alpha virt. eigenvalues -- 3.16285 3.18215 3.19780 3.20223 3.20304 Alpha virt. eigenvalues -- 3.22390 3.24153 3.26245 3.29671 3.30672 Alpha virt. eigenvalues -- 3.35318 3.35836 3.37529 3.39330 3.45305 Alpha virt. eigenvalues -- 3.45633 3.46383 3.47237 3.49880 3.51129 Alpha virt. eigenvalues -- 3.51834 3.55700 3.57607 3.77675 3.81972 Alpha virt. eigenvalues -- 3.82842 4.01133 4.04249 4.06769 4.09983 Alpha virt. eigenvalues -- 4.10284 4.11797 4.15220 4.16741 4.17205 Alpha virt. eigenvalues -- 4.18705 4.20071 4.25038 4.29547 4.33678 Alpha virt. eigenvalues -- 4.37858 4.38386 4.43146 4.43706 4.45196 Alpha virt. eigenvalues -- 4.45902 4.50293 4.53686 4.61954 4.64877 Alpha virt. eigenvalues -- 4.65432 4.77660 4.87978 4.91635 5.33607 Alpha virt. eigenvalues -- 5.75999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.320697 -0.000084 -0.000000 0.000073 0.000109 -0.089560 2 F -0.000084 9.118206 -0.000001 0.000016 -0.001607 -0.000001 3 F -0.000000 -0.000001 9.094756 0.000000 -0.000000 -0.000000 4 O 0.000073 0.000016 0.000000 8.252531 -0.004320 0.002847 5 N 0.000109 -0.001607 -0.000000 -0.004320 6.797072 0.000012 6 N -0.089560 -0.000001 -0.000000 0.002847 0.000012 6.899493 7 N -0.000002 -0.000007 -0.000000 -0.013021 0.260605 0.000002 8 N 0.000000 0.000027 -0.000000 -0.000009 -0.083964 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003855 0.001168 0.000000 0.226073 -0.044210 -0.003436 11 C -0.061546 -0.005253 -0.000000 -0.066672 0.003846 -0.065429 12 C 0.003609 -0.001110 -0.000000 -0.049191 0.232268 -0.003480 13 C -0.000245 -0.061120 0.000033 -0.061428 -0.015584 0.000019 14 C 0.003372 0.000086 -0.000000 -0.003726 -0.000094 -0.006495 15 C 0.318194 -0.000028 0.000000 -0.002839 0.000467 0.457049 16 C -0.000060 0.269258 0.003203 0.003063 0.000568 -0.000001 17 C 0.000004 0.002865 0.003130 -0.007418 0.000280 0.000003 18 C -0.083373 -0.000000 -0.000000 0.000316 -0.000005 0.437173 19 C -0.000001 -0.039682 -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 0.000797 0.000000 -0.000177 0.385185 -0.000000 22 C 0.323090 0.000000 0.000000 -0.000013 -0.000001 -0.118262 23 C -0.000000 0.002402 0.286307 -0.000016 0.000019 0.000000 24 C 0.003873 0.000000 -0.000000 0.000022 -0.000000 -0.070882 25 C 0.000000 -0.000002 0.000000 0.000165 -0.119595 -0.000000 26 C 0.000228 0.000000 0.000000 0.000000 0.000000 0.004818 27 C 0.000104 -0.000000 0.000000 -0.000100 0.000000 -0.009140 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 -0.001085 0.010218 0.000000 0.003146 0.000009 0.003781 33 H -0.002185 0.000200 0.000000 -0.000479 -0.037150 0.001634 34 H 0.001992 0.008635 0.000000 0.003523 -0.032499 0.000210 35 H 0.000221 -0.000001 -0.000000 0.006814 -0.000002 0.007624 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 -0.000324 38 H 0.000006 0.000002 0.000000 0.293290 -0.006323 -0.000006 39 H -0.000000 -0.000019 -0.000021 0.016739 0.000033 -0.000000 40 H 0.000000 -0.000779 -0.001735 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001115 0.000003 -0.000001 0.000000 42 H -0.000000 0.001742 -0.000000 -0.000000 -0.042311 -0.000000 43 H -0.028665 0.000000 -0.000000 -0.000000 0.000000 0.003873 44 H 0.000000 -0.000000 0.000000 0.000003 0.004933 0.000000 45 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000014 46 H 0.000102 -0.000000 -0.000000 0.000430 -0.000000 0.014697 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 -0.003855 -0.061546 0.003609 2 F -0.000007 0.000027 0.000000 0.001168 -0.005253 -0.001110 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.013021 -0.000009 -0.000000 0.226073 -0.066672 -0.049191 5 N 0.260605 -0.083964 0.000000 -0.044210 0.003846 0.232268 6 N 0.000002 0.000000 -0.000000 -0.003436 -0.065429 -0.003480 7 N 6.846143 -0.068707 -0.000000 -0.000375 0.000074 -0.058678 8 N -0.068707 6.766605 0.000000 -0.000120 0.000000 0.005373 9 N -0.000000 0.000000 6.717967 -0.000000 0.000000 0.000000 10 C -0.000375 -0.000120 -0.000000 4.936460 0.355603 0.340863 11 C 0.000074 0.000000 0.000000 0.355603 5.122752 -0.054560 12 C -0.058678 0.005373 0.000000 0.340863 -0.054560 5.028707 13 C -0.000992 -0.000787 -0.000000 0.284965 -0.070756 -0.071494 14 C -0.000001 -0.000000 -0.000000 -0.045681 0.357967 0.005438 15 C -0.000019 0.000000 0.000000 -0.044524 0.319924 -0.008485 16 C 0.000079 -0.000328 0.000000 -0.047802 0.001031 -0.005313 17 C 0.000777 -0.000120 -0.000000 -0.042216 -0.004181 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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 0.462653 -0.000000 0.001509 -0.000008 -0.000000 0.000000 44 H -0.000000 0.495190 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001509 -0.000000 0.533780 -0.000125 -0.003934 0.000015 46 H -0.000008 -0.000000 -0.000125 0.522332 0.000014 -0.003984 47 H -0.000000 0.000000 -0.003934 0.000014 0.515278 -0.000127 48 H 0.000000 0.000000 0.000015 -0.003984 -0.000127 0.517537 Mulliken charges: 1 1 S 0.294331 2 F -0.305918 3 F -0.302682 4 O -0.600275 5 N -0.297798 6 N -0.467140 7 N -0.328911 8 N -0.519930 9 N -0.519722 10 C 0.233516 11 C -0.126391 12 C -0.089273 13 C 0.001309 14 C -0.347623 15 C 0.039475 16 C 0.315725 17 C -0.149570 18 C 0.237713 19 C -0.222307 20 C -0.179422 21 C 0.272552 22 C -0.380506 23 C 0.349414 24 C 0.062918 25 C 0.212354 26 C -0.154164 27 C -0.146377 28 C -0.113748 29 C -0.108728 30 C 0.040887 31 C 0.260804 32 H 0.147400 33 H 0.185861 34 H 0.174365 35 H 0.151724 36 H 0.132354 37 H 0.137858 38 H 0.360412 39 H 0.162274 40 H 0.179819 41 H 0.165219 42 H 0.200076 43 H 0.202503 44 H 0.174734 45 H 0.156963 46 H 0.164585 47 H 0.172413 48 H 0.170925 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294331 2 F -0.305918 3 F -0.302682 4 O -0.239863 5 N -0.297798 6 N -0.467140 7 N -0.328911 8 N -0.519930 9 N -0.519722 10 C 0.233516 11 C 0.021009 12 C 0.270953 13 C 0.001309 14 C 0.074313 15 C 0.039475 16 C 0.315725 17 C 0.012704 18 C 0.237713 19 C -0.042488 20 C -0.014203 21 C 0.472628 22 C -0.178003 23 C 0.349414 24 C 0.062918 25 C 0.387089 26 C 0.002799 27 C 0.018208 28 C 0.058665 29 C 0.062197 30 C 0.040887 31 C 0.260804 Electronic spatial extent (au): = 17288.8837 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7367 Y= -3.2134 Z= 5.2333 Tot= 7.7556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.6895 YY= -190.6957 ZZ= -166.0697 XY= -2.7261 XZ= 26.9387 YZ= -6.5868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8712 YY= 12.1226 ZZ= 36.7486 XY= -2.7261 XZ= 26.9387 YZ= -6.5868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -579.7257 YYY= 15.8126 ZZZ= -38.1121 XYY= 12.1684 XXY= -137.4184 XXZ= 224.3643 XZZ= -28.9237 YZZ= 12.8671 YYZ= -36.9290 XYZ= 22.6579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25594.4093 YYYY= -2712.3064 ZZZZ= -1975.3994 XXXY= -437.8688 XXXZ= 1721.0472 YYYX= 450.3172 YYYZ= 31.7881 ZZZX= 86.9894 ZZZY= 121.4810 XXYY= -3843.7055 XXZZ= -3425.6792 YYZZ= -791.2802 XXYZ= 41.2114 YYXZ= 70.9979 ZZXY= 8.2474 N-N= 3.111018892251D+03 E-N=-1.042216190329D+04 KE= 1.782478581367D+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 0.001059184 0.000495860 -0.001403760 2 9 -0.000322397 0.000062368 -0.001663934 3 9 -0.002433981 -0.000259749 -0.000667081 4 8 0.001234059 0.001290616 -0.001592428 5 7 -0.002189756 0.000972270 0.000794137 6 7 0.001097191 0.000404535 -0.001913642 7 7 -0.001046781 0.001259951 0.000448446 8 7 -0.000490386 0.001290745 -0.001208062 9 7 0.001270975 0.000388526 -0.000624492 10 6 -0.001205891 -0.000808913 0.001879844 11 6 -0.000486613 -0.000057021 0.000534784 12 6 0.000468896 -0.001381066 0.000847644 13 6 0.000280373 0.000154528 -0.000500557 14 6 -0.000222873 -0.000012564 0.000433066 15 6 -0.001882949 -0.000717401 0.002581906 16 6 0.000383327 -0.000360149 0.002017044 17 6 0.000637333 0.000026807 0.000189260 18 6 0.000202224 -0.000033470 0.000568961 19 6 -0.000850303 -0.000013200 0.000000632 20 6 -0.001049983 0.000086962 -0.000866262 21 6 0.002195678 -0.004380494 0.002657743 22 6 -0.000120883 -0.000183151 0.000084854 23 6 0.003585158 0.000305687 0.001087649 24 6 -0.000663896 -0.000005052 0.000178483 25 6 0.001083332 0.001553654 -0.002949926 26 6 0.000439579 -0.000527130 0.001279177 27 6 0.000354176 0.000075300 -0.000210420 28 6 0.001363958 -0.000070473 0.000701737 29 6 -0.000124506 0.000675795 -0.002184884 30 6 -0.000538703 -0.000162027 0.000289891 31 6 -0.002042997 -0.000557299 0.000803165 32 1 0.000422702 -0.000036561 -0.000456879 33 1 -0.000333797 0.000345312 0.000403068 34 1 0.000224520 0.000309380 -0.000187017 35 1 -0.000180858 -0.000461206 -0.000394428 36 1 0.000148565 -0.000063175 -0.000082056 37 1 -0.000151395 0.000075270 0.000023052 38 1 -0.000532745 -0.000189824 -0.000545701 39 1 -0.000582463 0.000145904 -0.000384090 40 1 0.000073472 -0.000073113 0.000300317 41 1 0.000327192 0.000051203 -0.000268591 42 1 0.000274841 -0.000049795 0.000159142 43 1 -0.000016428 -0.000167874 0.000433555 44 1 0.000076797 0.000148562 -0.000328049 45 1 0.000266339 0.000285205 -0.000261090 46 1 0.000833051 0.000397640 -0.000446002 47 1 -0.000371320 -0.000204362 0.000495308 48 1 -0.000461016 -0.000027013 -0.000053515 ------------------------------------------------------------------- Cartesian Forces: Max 0.004380494 RMS 0.001003087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003830195 RMS 0.000635048 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=-5.31708806D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06418700 RMS(Int)= 0.00087364 Iteration 2 RMS(Cart)= 0.00170108 RMS(Int)= 0.00000608 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30329 -0.00106 0.00000 -0.00339 -0.00338 3.29991 R2 3.24584 -0.00092 0.00000 -0.00317 -0.00317 3.24267 R3 2.55841 -0.00168 0.00000 -0.00310 -0.00310 2.55531 R4 2.52650 0.00253 0.00000 0.00437 0.00437 2.53087 R5 2.65348 0.00242 0.00000 0.00538 0.00538 2.65887 R6 1.83928 -0.00002 0.00000 -0.00003 -0.00003 1.83925 R7 2.54789 0.00173 0.00000 0.00276 0.00276 2.55065 R8 2.73803 0.00078 0.00000 0.00204 0.00204 2.74007 R9 2.53983 -0.00220 0.00000 -0.00403 -0.00403 2.53579 R10 2.44409 0.00266 0.00000 0.00406 0.00406 2.44815 R11 2.60690 0.00144 0.00000 0.00313 0.00313 2.61003 R12 2.49906 -0.00082 0.00000 -0.00138 -0.00138 2.49768 R13 2.49270 0.00383 0.00000 0.00639 0.00639 2.49909 R14 2.55913 0.00148 0.00000 0.00303 0.00303 2.56216 R15 2.18721 0.00147 0.00000 0.00113 0.00113 2.18834 R16 2.94120 0.00061 0.00000 0.00226 0.00226 2.94347 R17 2.92426 0.00053 0.00000 0.00191 0.00191 2.92617 R18 2.89462 0.00011 0.00000 0.00038 0.00038 2.89500 R19 2.89248 0.00027 0.00000 0.00091 0.00091 2.89339 R20 2.84689 0.00074 0.00000 0.00234 0.00234 2.84923 R21 2.07105 -0.00056 0.00000 -0.00163 -0.00163 2.06942 R22 2.06569 -0.00020 0.00000 -0.00059 -0.00059 2.06510 R23 2.06027 -0.00035 0.00000 -0.00101 -0.00101 2.05926 R24 2.63178 0.00039 0.00000 0.00083 0.00083 2.63261 R25 2.63662 0.00064 0.00000 0.00140 0.00140 2.63802 R26 2.06042 -0.00003 0.00000 -0.00009 -0.00009 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 2.06349 R29 2.61442 0.00016 0.00000 0.00031 0.00031 2.61473 R30 2.62935 0.00026 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 0.00000 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 0.00018 0.00000 0.00052 0.00052 2.04612 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 2.04340 R39 2.04011 0.00032 0.00000 0.00089 0.00089 2.04101 R40 2.64547 0.00113 0.00000 0.00249 0.00249 2.64796 R41 2.64551 0.00146 0.00000 0.00319 0.00319 2.64870 R42 2.04121 0.00033 0.00000 0.00092 0.00092 2.04212 R43 2.61856 -0.00015 0.00000 -0.00029 -0.00029 2.61827 R44 2.05061 -0.00035 0.00000 -0.00098 -0.00098 2.04963 R45 2.62062 -0.00039 0.00000 -0.00084 -0.00084 2.61978 R46 2.04858 -0.00046 0.00000 -0.00128 -0.00128 2.04729 R47 2.64437 0.00106 0.00000 0.00233 0.00233 2.64670 R48 2.04897 -0.00004 0.00000 -0.00012 -0.00012 2.04885 R49 2.64291 0.00068 0.00000 0.00146 0.00147 2.64438 R50 2.04915 0.00002 0.00000 0.00007 0.00007 2.04921 R51 2.71888 -0.00079 0.00000 -0.00199 -0.00199 2.71689 A1 1.55772 0.00106 0.00000 0.00310 0.00311 1.56082 A2 1.87792 0.00020 0.00000 0.00126 0.00126 1.87918 A3 2.09579 0.00018 0.00000 0.00131 0.00130 2.09710 A4 1.91088 0.00059 0.00000 0.00191 0.00190 1.91278 A5 2.26779 -0.00076 0.00000 -0.00247 -0.00247 2.26532 A6 1.95325 -0.00072 0.00000 -0.00149 -0.00148 1.95177 A7 1.79079 0.00159 0.00000 0.00538 0.00538 1.79617 A8 1.78947 0.00127 0.00000 0.00719 0.00718 1.79665 A9 1.87080 0.00056 0.00000 0.00567 0.00567 1.87647 A10 1.90134 0.00016 0.00000 0.00243 0.00243 1.90377 A11 1.93087 -0.00051 0.00000 -0.00435 -0.00434 1.92653 A12 1.92184 -0.00044 0.00000 -0.00181 -0.00181 1.92003 A13 1.90810 -0.00003 0.00000 -0.00147 -0.00147 1.90663 A14 1.93002 0.00026 0.00000 -0.00032 -0.00033 1.92969 A15 1.93651 0.00025 0.00000 0.00403 0.00400 1.94051 A16 1.94559 0.00015 0.00000 0.00496 0.00493 1.95052 A17 1.85823 -0.00007 0.00000 -0.00250 -0.00248 1.85575 A18 1.91795 0.00012 0.00000 0.00380 0.00376 1.92171 A19 1.91905 -0.00040 0.00000 -0.00796 -0.00795 1.91110 A20 1.88491 -0.00008 0.00000 -0.00299 -0.00298 1.88193 A21 1.92958 -0.00017 0.00000 -0.00055 -0.00055 1.92902 A22 1.90141 -0.00033 0.00000 -0.00339 -0.00339 1.89803 A23 1.87968 0.00005 0.00000 -0.00047 -0.00047 1.87921 A24 1.88807 0.00054 0.00000 0.00492 0.00492 1.89299 A25 1.95202 0.00009 0.00000 0.00119 0.00118 1.95321 A26 1.91265 -0.00020 0.00000 -0.00192 -0.00193 1.91073 A27 2.13616 -0.00055 0.00000 -0.00227 -0.00227 2.13389 A28 2.11230 0.00047 0.00000 0.00182 0.00182 2.11412 A29 2.03472 0.00008 0.00000 0.00045 0.00045 2.03517 A30 1.90913 0.00094 0.00000 0.00662 0.00662 1.91575 A31 1.92950 0.00005 0.00000 -0.00013 -0.00014 1.92936 A32 1.92059 -0.00024 0.00000 -0.00183 -0.00183 1.91875 A33 1.90605 -0.00045 0.00000 -0.00217 -0.00218 1.90388 A34 1.90046 -0.00025 0.00000 -0.00059 -0.00059 1.89987 A35 1.89779 -0.00007 0.00000 -0.00197 -0.00197 1.89582 A36 1.98893 -0.00048 0.00000 -0.00127 -0.00127 1.98765 A37 2.11624 -0.00028 0.00000 -0.00142 -0.00143 2.11481 A38 2.17800 0.00076 0.00000 0.00274 0.00273 2.18072 A39 2.07505 -0.00018 0.00000 -0.00073 -0.00073 2.07432 A40 2.04774 0.00018 0.00000 0.00071 0.00070 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 2.12731 A43 2.05639 0.00070 0.00000 0.00430 0.00429 2.06068 A44 2.09960 -0.00070 0.00000 -0.00442 -0.00442 2.09518 A45 2.00221 0.00013 0.00000 0.00062 0.00062 2.00282 A46 2.07172 0.00127 0.00000 0.00505 0.00504 2.07676 A47 2.20921 -0.00140 0.00000 -0.00561 -0.00561 2.20359 A48 2.04411 -0.00035 0.00000 -0.00159 -0.00159 2.04252 A49 2.11577 -0.00009 0.00000 -0.00083 -0.00083 2.11493 A50 2.12331 0.00044 0.00000 0.00243 0.00243 2.12574 A51 2.06947 -0.00046 0.00000 -0.00199 -0.00199 2.06748 A52 2.12704 -0.00017 0.00000 -0.00152 -0.00152 2.12552 A53 2.08667 0.00063 0.00000 0.00351 0.00351 2.09018 A54 1.92845 -0.00141 0.00000 -0.00581 -0.00581 1.92264 A55 2.13792 0.00047 0.00000 0.00142 0.00142 2.13935 A56 2.21681 0.00094 0.00000 0.00438 0.00438 2.22119 A57 1.92264 0.00001 0.00000 -0.00093 -0.00094 1.92170 A58 2.11267 -0.00033 0.00000 -0.00158 -0.00157 2.11109 A59 2.24783 0.00032 0.00000 0.00251 0.00251 2.25034 A60 2.06835 -0.00024 0.00000 -0.00097 -0.00097 2.06738 A61 2.08429 -0.00049 0.00000 -0.00196 -0.00196 2.08233 A62 2.13055 0.00073 0.00000 0.00293 0.00293 2.13348 A63 2.12205 -0.00126 0.00000 -0.00507 -0.00507 2.11698 A64 2.08069 0.00122 0.00000 0.00483 0.00483 2.08552 A65 2.08044 0.00003 0.00000 0.00024 0.00024 2.08068 A66 2.00495 -0.00204 0.00000 -0.00853 -0.00853 1.99642 A67 2.12364 0.00085 0.00000 0.00319 0.00319 2.12683 A68 2.15458 0.00119 0.00000 0.00533 0.00533 2.15991 A69 2.10633 -0.00015 0.00000 -0.00051 -0.00051 2.10581 A70 2.09739 0.00037 0.00000 0.00208 0.00208 2.09947 A71 2.07937 -0.00021 0.00000 -0.00153 -0.00153 2.07783 A72 2.10296 0.00043 0.00000 0.00201 0.00200 2.10496 A73 2.07132 0.00072 0.00000 0.00480 0.00480 2.07612 A74 2.10891 -0.00115 0.00000 -0.00681 -0.00681 2.10210 A75 2.08902 -0.00052 0.00000 -0.00219 -0.00219 2.08683 A76 2.10603 -0.00041 0.00000 -0.00306 -0.00306 2.10297 A77 2.08812 0.00093 0.00000 0.00525 0.00525 2.09337 A78 2.09179 -0.00099 0.00000 -0.00442 -0.00442 2.08736 A79 2.10437 0.00002 0.00000 -0.00075 -0.00075 2.10362 A80 2.08703 0.00097 0.00000 0.00517 0.00517 2.09220 A81 2.09580 0.00120 0.00000 0.00489 0.00489 2.10069 A82 2.09188 -0.00034 0.00000 -0.00141 -0.00141 2.09047 A83 2.09550 -0.00086 0.00000 -0.00348 -0.00348 2.09203 A84 3.14033 0.00006 0.00000 0.00339 0.00339 3.14372 A85 3.14113 0.00002 0.00000 0.00123 0.00123 3.14236 D1 0.00683 -0.00007 0.00000 -0.00280 -0.00280 0.00402 D2 -3.12781 -0.00019 0.00000 -0.01180 -0.01178 -3.13959 D3 -0.00736 0.00008 0.00000 0.00450 0.00451 -0.00285 D4 3.12446 0.00009 0.00000 0.00417 0.00417 3.12863 D5 -2.86137 -0.00041 0.00000 -0.02801 -0.02802 -2.88939 D6 -0.78226 -0.00053 0.00000 -0.02563 -0.02562 -0.80788 D7 1.34280 -0.00042 0.00000 -0.02720 -0.02720 1.31561 D8 3.02981 -0.00007 0.00000 -0.00050 -0.00052 3.02929 D9 0.01617 -0.00008 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-0.00509 -3.13278 D28 -0.00737 0.00002 0.00000 0.00040 0.00041 -0.00697 D29 3.14015 0.00001 0.00000 0.00078 0.00078 3.14093 D30 -0.89314 -0.00022 0.00000 -0.05301 -0.05301 -0.94615 D31 1.25064 0.00022 0.00000 -0.04172 -0.04171 1.20893 D32 -2.98092 0.00017 0.00000 -0.04413 -0.04413 -3.02504 D33 -2.95899 -0.00050 0.00000 -0.05824 -0.05824 -3.01723 D34 -0.81522 -0.00006 0.00000 -0.04694 -0.04694 -0.86215 D35 1.23641 -0.00011 0.00000 -0.04936 -0.04936 1.18706 D36 1.20048 -0.00052 0.00000 -0.05573 -0.05574 1.14474 D37 -2.93893 -0.00009 0.00000 -0.04444 -0.04444 -2.98336 D38 -0.88729 -0.00014 0.00000 -0.04685 -0.04686 -0.93415 D39 1.29117 -0.00038 0.00000 -0.01542 -0.01542 1.27575 D40 -0.78948 -0.00022 0.00000 -0.01399 -0.01399 -0.80347 D41 -2.89751 -0.00037 0.00000 -0.01560 -0.01560 -2.91312 D42 -2.94503 0.00014 0.00000 -0.00817 -0.00817 -2.95320 D43 1.25750 0.00030 0.00000 -0.00674 -0.00674 1.25076 D44 -0.85053 0.00014 0.00000 -0.00835 -0.00835 -0.85888 D45 -0.83441 -0.00002 0.00000 -0.01140 -0.01140 -0.84581 D46 -2.91507 0.00014 0.00000 -0.00997 -0.00997 -2.92504 D47 1.26009 -0.00002 0.00000 -0.01158 -0.01158 1.24850 D48 -3.02744 -0.00011 0.00000 -0.05471 -0.05470 -3.08214 D49 0.12011 -0.00013 0.00000 -0.05582 -0.05582 0.06429 D50 1.19943 -0.00047 0.00000 -0.05815 -0.05815 1.14128 D51 -1.93620 -0.00049 0.00000 -0.05927 -0.05927 -1.99547 D52 -0.91933 -0.00007 0.00000 -0.05474 -0.05473 -0.97407 D53 2.22822 -0.00008 0.00000 -0.05586 -0.05585 2.17236 D54 1.11132 0.00021 0.00000 0.00832 0.00833 1.11965 D55 -0.98818 0.00012 0.00000 0.00686 0.00686 -0.98132 D56 -3.08478 0.00034 0.00000 0.01058 0.01058 -3.07420 D57 -1.04835 -0.00024 0.00000 -0.00345 -0.00345 -1.05181 D58 3.13533 -0.00033 0.00000 -0.00492 -0.00492 3.13041 D59 1.03873 -0.00011 0.00000 -0.00119 -0.00120 1.03753 D60 -3.12084 0.00003 0.00000 0.00276 0.00276 -3.11808 D61 1.06284 -0.00006 0.00000 0.00129 0.00129 1.06414 D62 -1.03376 0.00016 0.00000 0.00502 0.00502 -1.02874 D63 1.86394 -0.00010 0.00000 0.00281 0.00281 1.86675 D64 -1.26991 -0.00023 0.00000 -0.00718 -0.00719 -1.27710 D65 -2.26488 0.00040 0.00000 0.01410 0.01411 -2.25077 D66 0.88445 0.00028 0.00000 0.00411 0.00412 0.88857 D67 -0.17151 -0.00006 0.00000 0.00486 0.00487 -0.16665 D68 2.97782 -0.00019 0.00000 -0.00513 -0.00513 2.97269 D69 0.01006 -0.00010 0.00000 -0.00468 -0.00468 0.00539 D70 -3.13897 -0.00004 0.00000 -0.00184 -0.00184 -3.14081 D71 -3.13724 -0.00009 0.00000 -0.00360 -0.00360 -3.14084 D72 -0.00309 -0.00002 0.00000 -0.00076 -0.00077 -0.00385 D73 3.13624 0.00004 0.00000 0.00203 0.00204 3.13828 D74 0.00470 -0.00007 0.00000 -0.00273 -0.00274 0.00196 D75 0.00028 0.00002 0.00000 0.00099 0.00099 0.00126 D76 -3.13127 -0.00008 0.00000 -0.00378 -0.00379 -3.13506 D77 3.13748 0.00008 0.00000 0.00342 0.00342 3.14091 D78 -0.00179 0.00004 0.00000 0.00191 0.00191 0.00012 D79 0.00322 0.00002 0.00000 0.00064 0.00064 0.00386 D80 -3.13605 -0.00002 0.00000 -0.00088 -0.00088 -3.13693 D81 0.00218 -0.00003 0.00000 -0.00110 -0.00110 0.00108 D82 -3.14034 -0.00002 0.00000 -0.00080 -0.00079 -3.14113 D83 3.13348 0.00009 0.00000 0.00383 0.00382 3.13730 D84 -0.00904 0.00009 0.00000 0.00414 0.00413 -0.00491 D85 0.00682 -0.00009 0.00000 -0.00548 -0.00549 0.00133 D86 -3.12403 -0.00009 0.00000 -0.00509 -0.00508 -3.12911 D87 3.13692 0.00002 0.00000 0.00098 0.00097 3.13789 D88 0.00607 0.00002 0.00000 0.00138 0.00137 0.00745 D89 -2.95249 0.00005 0.00000 0.00315 0.00315 -2.94933 D90 0.19008 0.00005 0.00000 0.00322 0.00322 0.19329 D91 0.20101 -0.00006 0.00000 -0.00352 -0.00352 0.19749 D92 -2.93962 -0.00005 0.00000 -0.00345 -0.00345 -2.94307 D93 3.14007 0.00003 0.00000 0.00134 0.00134 3.14141 D94 -0.00053 -0.00002 0.00000 -0.00073 -0.00072 -0.00126 D95 -0.00386 0.00007 0.00000 0.00286 0.00286 -0.00100 D96 3.13873 0.00002 0.00000 0.00080 0.00080 3.13952 D97 3.14054 -0.00003 0.00000 -0.00112 -0.00112 3.13942 D98 -0.00206 0.00002 0.00000 0.00096 0.00096 -0.00109 D99 -0.00015 -0.00003 0.00000 -0.00142 -0.00142 -0.00157 D100 3.14044 0.00002 0.00000 0.00067 0.00066 3.14111 D101 -3.13107 -0.00003 0.00000 -0.00130 -0.00130 -3.13237 D102 0.02627 -0.00008 0.00000 -0.00372 -0.00372 0.02254 D103 0.00955 -0.00003 0.00000 -0.00136 -0.00136 0.00819 D104 -3.11629 -0.00008 0.00000 -0.00378 -0.00378 -3.12008 D105 3.13247 0.00004 0.00000 0.00175 0.00175 3.13422 D106 -0.00752 0.00007 0.00000 0.00303 0.00303 -0.00448 D107 -0.00817 0.00004 0.00000 0.00182 0.00182 -0.00636 D108 3.13502 0.00007 0.00000 0.00310 0.00310 3.13812 D109 -0.00444 -0.00000 0.00000 -0.00003 -0.00003 -0.00448 D110 -3.13875 -0.00002 0.00000 -0.00081 -0.00081 -3.13956 D111 3.12156 0.00006 0.00000 0.00240 0.00240 3.12396 D112 -0.01275 0.00004 0.00000 0.00162 0.00162 -0.01113 D113 0.00174 -0.00002 0.00000 -0.00089 -0.00089 0.00085 D114 -3.13878 0.00001 0.00000 0.00023 0.00023 -3.13855 D115 -3.14149 -0.00005 0.00000 -0.00218 -0.00218 3.13951 D116 0.00118 -0.00002 0.00000 -0.00107 -0.00106 0.00011 D117 -0.00212 0.00002 0.00000 0.00098 0.00098 -0.00114 D118 -3.14006 0.00000 0.00000 0.00004 0.00003 -3.14003 D119 3.13226 0.00003 0.00000 0.00171 0.00171 3.13398 D120 -0.00568 0.00002 0.00000 0.00077 0.00077 -0.00491 D121 0.00347 -0.00001 0.00000 -0.00052 -0.00052 0.00295 D122 3.14140 0.00001 0.00000 0.00043 0.00043 -3.14136 D123 -3.13919 -0.00003 0.00000 -0.00163 -0.00163 -3.14082 D124 -0.00126 -0.00001 0.00000 -0.00068 -0.00068 -0.00194 Item Value Threshold Converged? Maximum Force 0.003830 0.000002 NO RMS Force 0.000635 0.000001 NO Maximum Displacement 0.319350 0.000006 NO RMS Displacement 0.064250 0.000004 NO Predicted change in Energy=-2.785229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769161 -1.535325 2.634436 2 9 0 -3.555662 -1.018555 1.719018 3 9 0 -6.917855 -1.021711 -1.535427 4 8 0 -0.780838 0.317954 -1.198774 5 7 0 -2.212014 2.017387 0.791123 6 7 0 1.566263 -1.033685 0.252718 7 7 0 -1.970291 2.762354 -0.308154 8 7 0 -3.828125 3.486332 0.735574 9 7 0 8.684695 0.766546 -1.767550 10 6 0 -1.508850 -0.170943 -0.098475 11 6 0 -0.870857 -1.529002 0.319625 12 6 0 -1.406841 0.843483 1.066973 13 6 0 -2.973168 -0.399259 -0.486509 14 6 0 -0.798051 -2.494518 -0.866458 15 6 0 0.499380 -1.341414 0.920099 16 6 0 -3.930731 -0.815276 0.435868 17 6 0 -3.411511 -0.202768 -1.797238 18 6 0 2.672390 -0.927609 1.072996 19 6 0 -5.260322 -1.031777 0.119923 20 6 0 -4.736964 -0.409230 -2.167875 21 6 0 -3.328093 2.454455 1.394441 22 6 0 2.427956 -1.165341 2.397811 23 6 0 -5.637507 -0.820364 -1.198028 24 6 0 3.974268 -0.574234 0.475673 25 6 0 -2.965284 3.632330 -0.300036 26 6 0 5.163332 -0.674575 1.210200 27 6 0 4.025899 -0.127895 -0.851992 28 6 0 6.377565 -0.328822 0.639429 29 6 0 5.235688 0.218601 -1.433595 30 6 0 6.414947 0.120081 -0.686731 31 6 0 7.672704 0.478201 -1.284082 32 1 0 -1.521436 -1.949387 1.093736 33 1 0 -0.362770 1.149683 1.168824 34 1 0 -1.754122 0.417868 2.008104 35 1 0 -0.132307 -2.091164 -1.629872 36 1 0 -1.789386 -2.644467 -1.300110 37 1 0 -0.411940 -3.461165 -0.536509 38 1 0 -1.017508 1.254605 -1.316941 39 1 0 -2.684833 0.114983 -2.535682 40 1 0 -5.970412 -1.351222 0.872318 41 1 0 -5.075260 -0.256636 -3.185700 42 1 0 -3.721417 1.998070 2.292364 43 1 0 3.114683 -1.134757 3.230872 44 1 0 -3.063462 4.393713 -1.060596 45 1 0 5.146010 -1.036877 2.232373 46 1 0 3.104397 -0.055028 -1.417003 47 1 0 7.296228 -0.409271 1.209596 48 1 0 5.273855 0.566445 -2.459979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450746 0.000000 3 F 8.760238 4.679291 0.000000 4 O 4.531075 4.242572 6.290549 0.000000 5 N 4.990689 3.447220 6.065797 2.982621 0.000000 6 N 2.561171 5.327700 8.670517 3.072887 4.886133 7 N 5.885022 4.573631 6.348522 2.860612 1.349747 8 N 7.068080 4.619027 5.918304 4.802737 2.184651 9 N 9.345147 12.851813 15.706410 9.493211 11.262756 10 C 3.810469 2.865513 5.660916 1.407011 2.464673 11 C 2.836909 3.070348 6.345451 2.392673 3.820718 12 C 3.584781 2.917153 6.373595 2.408666 1.449982 13 C 5.003596 2.363722 4.128950 2.414130 2.837583 14 C 3.953792 4.058026 6.329983 2.832089 5.010405 15 C 1.746235 4.145585 7.819667 2.980282 4.318546 16 C 5.238431 1.352211 3.584902 3.725331 3.332293 17 C 6.236462 3.612526 3.610216 2.747681 3.614899 18 C 2.535685 6.262129 9.939091 4.317077 5.710504 19 C 6.552175 2.337337 2.342584 4.860711 4.363496 20 C 7.392408 4.107881 2.351895 4.137497 4.584704 21 C 5.851788 3.495560 5.792602 4.216386 1.341885 22 C 1.715949 6.023786 10.140768 5.043010 5.851541 23 C 7.499623 3.589222 1.339279 4.988287 4.872736 24 C 3.982043 7.644814 11.085265 5.119649 6.714618 25 C 7.018680 5.104494 6.229695 4.069967 2.089518 26 C 4.698731 8.740599 12.394113 6.490102 7.862443 27 C 4.974172 8.055026 11.001443 4.839810 6.798060 28 C 6.073706 10.015500 13.489933 7.418898 8.905536 29 C 6.290866 9.421112 12.217092 6.021926 7.978299 30 C 6.756140 10.319747 13.408489 7.216694 8.955908 31 C 8.189504 11.719006 14.669605 8.455491 10.216810 32 H 2.791422 2.322823 6.074078 3.308311 4.037793 33 H 3.261680 3.898529 7.416000 2.544028 2.077323 34 H 3.251802 2.322160 6.425973 3.352810 2.061351 35 H 4.393851 4.907639 6.869957 2.531854 5.202556 36 H 4.822553 3.857260 5.384227 3.131034 5.126866 37 H 3.893425 4.575668 7.019666 3.854403 5.917551 38 H 5.156480 4.563610 6.327989 0.973290 2.540200 39 H 6.433018 4.488400 4.495671 2.335320 3.861390 40 H 6.968558 2.580423 2.608345 5.831573 5.047739 41 H 8.346633 5.190950 2.589189 4.766559 5.402266 42 H 5.724263 3.075098 5.829946 4.863933 2.128943 43 H 2.453092 6.840519 11.107754 6.075130 6.652975 44 H 7.968423 6.104193 6.663979 4.673466 3.130616 45 H 4.423450 8.716821 12.638567 6.981107 8.096063 46 H 4.904974 7.424244 10.069460 3.909193 6.118410 47 H 6.775011 10.880912 14.489664 8.459793 9.821937 48 H 7.117779 9.896293 12.329429 6.189644 8.289338 6 7 8 9 10 6 N 0.000000 7 N 5.218401 0.000000 8 N 7.054298 2.250568 0.000000 9 N 7.615404 10.938090 13.047357 0.000000 10 C 3.213095 2.976765 4.410254 10.371743 0.000000 11 C 2.487845 4.474215 5.837125 10.046612 1.557615 12 C 3.609171 2.427039 3.599596 10.482344 1.548463 13 C 4.642777 3.321652 4.162002 11.785836 1.531967 14 C 2.996093 5.414846 6.893361 10.068216 2.548339 15 C 1.295506 4.944573 6.486022 8.869405 2.537810 16 C 5.504379 4.146846 4.313257 12.903727 2.562459 17 C 5.447107 3.617518 4.494237 12.135017 2.550867 18 C 1.381168 6.089162 7.864695 6.861972 4.407682 19 C 6.827876 5.040137 4.779490 14.186613 3.855162 20 C 6.780846 4.601302 4.942814 13.479007 3.841863 21 C 6.117628 2.199377 1.322463 12.536120 3.525785 22 C 2.315443 6.487960 7.971176 7.760748 4.766415 23 C 7.351495 5.203481 5.055720 14.421099 4.321640 24 C 2.461563 6.861851 8.799607 5.386823 5.527827 25 C 6.527798 1.321717 1.355838 12.086701 4.077587 26 C 3.739604 8.062659 9.918907 4.831545 6.817939 27 C 2.844406 6.678593 8.790262 4.831423 5.585973 28 C 4.878012 8.952094 10.895905 3.509448 7.922435 29 C 4.228067 7.724211 9.876035 3.508193 6.886442 30 C 5.071832 8.799838 10.875437 2.595735 7.950931 31 C 6.475815 9.957768 12.058065 1.158020 9.280517 32 H 3.328619 4.936322 5.915754 10.942045 2.141118 33 H 3.054098 2.714093 4.201942 9.519754 2.159537 34 H 4.026580 3.302786 3.916158 11.106126 2.201030 35 H 2.747279 5.355536 7.096680 9.269573 2.815545 36 H 4.033147 5.500038 6.774006 11.025420 2.764226 37 H 3.229370 6.419720 7.845778 10.106323 3.495804 38 H 3.791566 2.049087 4.134367 9.724915 1.938625 39 H 5.212143 3.532850 4.834690 11.414058 2.721152 40 H 7.568765 5.857985 5.292450 15.040811 4.716039 41 H 7.519065 5.199558 5.562512 13.870631 4.717794 42 H 6.427383 3.226959 2.156364 13.111490 3.913590 43 H 3.358157 7.319094 8.705375 7.721671 5.778455 44 H 7.253675 2.102980 2.152737 12.315654 4.917173 45 H 4.090676 8.457552 10.160459 5.636844 7.104214 46 H 2.472163 5.909285 8.076799 5.651336 4.799375 47 H 5.842774 9.911163 11.796255 3.489095 8.904900 48 H 4.864707 7.869563 10.078856 3.486162 7.219801 11 12 13 14 15 11 C 0.000000 12 C 2.544503 0.000000 13 C 2.519103 2.532014 0.000000 14 C 1.531116 3.905257 3.043946 0.000000 15 C 1.507749 2.903279 3.863261 2.490936 0.000000 16 C 3.144160 3.085417 1.393118 3.785444 4.487447 17 C 3.562994 3.649253 1.395981 3.598422 4.896478 18 C 3.672035 4.447126 5.880777 4.273248 2.217338 19 C 4.422048 4.388943 2.449268 4.798376 5.823256 20 C 4.731630 4.808664 2.436815 4.642967 6.150109 21 C 4.802205 2.528572 3.436223 6.000426 5.411393 22 C 3.915773 4.529037 6.170764 4.778001 2.435989 23 C 5.052365 5.079090 2.789676 5.131575 6.513013 24 C 4.940766 5.596061 7.015930 5.316374 3.586214 25 C 5.604459 3.474929 4.035907 6.523496 6.183103 26 C 6.159107 6.744789 8.316083 6.569839 4.720305 27 C 5.226280 5.843002 7.013854 5.373231 4.129077 28 C 7.354069 7.883785 9.418540 7.645090 5.971364 29 C 6.589217 7.125062 8.286376 6.639930 5.514176 30 C 7.537584 8.048550 9.404600 7.674358 6.301731 31 C 8.921501 9.386108 10.711706 8.986944 7.721787 32 H 1.095091 2.795348 2.647187 2.159356 2.117422 33 H 2.855634 1.092802 3.457387 4.196671 2.647779 34 H 2.724229 1.089716 2.894281 4.202282 3.058938 35 H 2.159171 4.184443 3.498615 1.090280 2.731941 36 H 2.170599 4.232637 2.665379 1.092375 3.444666 37 H 2.162597 4.700104 3.992200 1.091950 2.728654 38 H 3.232387 2.450234 2.692488 3.782463 3.747614 39 H 3.761114 3.891414 2.132297 3.627086 4.919627 40 H 5.132498 5.067623 3.425802 5.575283 6.469975 41 H 5.619895 5.723005 3.424144 5.355512 7.007919 42 H 4.945465 2.862153 3.745557 6.221541 5.554313 43 H 4.951294 5.388883 7.170899 5.826367 3.496024 44 H 6.464603 4.458148 4.828075 7.253793 7.036241 45 H 6.332731 6.916196 8.586030 6.859981 4.837972 46 H 4.581607 5.227688 6.158011 4.635009 3.728666 47 H 8.291388 8.793926 10.408523 8.612526 6.866574 48 H 7.062194 7.559619 8.534667 6.984042 6.153086 16 17 18 19 20 16 C 0.000000 17 C 2.373081 0.000000 18 C 6.634739 6.765906 0.000000 19 C 1.383656 2.789420 7.990439 0.000000 20 C 2.755787 1.391698 8.103733 2.428062 0.000000 21 C 3.460228 4.153867 6.895469 4.184701 4.782855 22 C 6.663683 7.254265 1.367992 8.019740 8.529553 23 C 2.362779 2.386532 8.615303 1.387068 1.385862 24 C 7.908774 7.736526 1.475315 9.252759 9.105006 25 C 4.610298 4.141100 7.379813 5.215119 4.791855 26 C 9.128054 9.099187 2.507517 10.486603 10.464112 27 C 8.089440 7.497610 2.485378 9.380592 8.865577 28 C 10.321775 10.088570 3.778207 11.670666 11.463864 29 C 9.412068 8.665092 3.763945 10.683776 10.019337 30 C 10.448358 9.894278 4.266266 11.759650 11.262286 31 C 11.801314 11.116963 5.703968 13.096351 12.472709 32 H 2.742937 3.870503 4.316554 3.971094 4.832165 33 H 4.138676 4.463347 3.679202 5.463056 5.718159 34 H 2.954691 4.196755 4.720037 4.237940 5.198099 35 H 4.508125 3.787773 4.065179 5.520925 4.931654 36 H 3.308310 2.973267 5.337292 4.082236 3.799673 37 H 4.508673 4.604781 4.303778 5.462566 5.539088 38 H 3.980405 2.843567 4.908075 5.029274 4.162546 39 H 3.353767 1.083663 6.542889 3.873040 2.149726 40 H 2.153607 3.872138 8.655504 1.082761 3.413432 41 H 3.838981 2.167669 8.866385 3.400328 1.083373 42 H 3.377175 4.654522 7.136332 4.033324 5.169154 43 H 7.586301 8.291061 2.212456 8.934725 9.556213 44 H 5.488637 4.668128 8.109790 5.971245 5.205280 45 H 9.255472 9.495507 2.734024 10.618578 10.836479 46 H 7.314652 6.528664 2.673597 8.560648 7.885189 47 H 11.260910 11.123819 4.654804 12.619106 12.498200 48 H 9.747794 8.744512 4.634838 10.962622 10.062492 21 22 23 24 25 21 C 0.000000 22 C 6.873266 0.000000 23 C 4.772706 8.837464 0.000000 24 C 7.958742 2.536751 9.759512 0.000000 25 C 2.095298 7.706041 5.270071 8.151951 0.000000 26 C 9.051468 3.022176 11.067020 1.401239 9.322266 27 C 8.111486 3.767086 9.694363 1.401634 7.957424 28 C 10.125042 4.403531 12.164696 2.421338 10.191278 29 C 9.291672 4.947558 10.925260 2.421790 8.955135 30 C 10.232664 5.202193 12.099897 2.791088 10.023681 31 C 11.493372 6.615508 13.373683 4.228804 11.139285 32 H 4.769514 4.232379 4.844474 5.698755 5.931515 33 H 3.247534 3.828564 6.107858 4.718289 3.885121 34 H 2.646064 4.488675 5.185863 6.012244 4.138501 35 H 6.326308 4.861514 5.666450 4.857813 6.523236 36 H 5.968855 5.800725 4.259790 6.376439 6.463828 37 H 6.872196 4.684662 5.892198 5.347682 7.542756 38 H 3.758994 5.614868 5.065968 5.610343 3.237515 39 H 4.618743 7.219363 3.373793 7.340770 4.177140 40 H 4.662364 8.537814 2.163093 9.982870 5.936413 41 H 5.601812 9.396786 2.141203 9.767317 5.282339 42 H 1.081322 6.916147 4.878299 8.315088 3.156435 43 H 7.600282 1.080055 9.814011 2.940101 8.494612 44 H 3.139739 8.545136 5.816459 8.750445 1.080646 45 H 9.203366 2.726112 11.318073 2.161715 9.695756 46 H 7.455109 4.030282 8.778073 2.146735 7.189246 47 H 11.005057 5.067896 13.162338 3.406064 11.131584 48 H 9.613254 5.890361 11.071295 3.407070 9.052537 26 27 28 29 30 26 C 0.000000 27 C 2.417695 0.000000 28 C 1.385528 2.791960 0.000000 29 C 2.791532 1.386330 2.429194 0.000000 30 C 2.407565 2.407562 1.400575 1.399345 0.000000 31 C 3.721194 3.721994 2.455314 2.455360 1.437717 32 H 6.806234 6.154398 8.076313 7.533013 8.392791 33 H 5.819573 4.997632 6.920864 6.243575 7.102156 34 H 7.048493 6.471990 8.279804 7.793744 8.607236 35 H 6.173858 4.663711 7.115758 5.847128 6.974644 36 H 7.649995 6.352282 8.707647 7.587268 8.679289 37 H 6.473000 5.559194 7.569134 6.800084 7.710660 38 H 6.950608 5.250089 7.811640 6.339508 7.544912 39 H 8.732052 6.922986 9.612771 7.997499 9.285723 40 H 11.159402 10.217436 12.392420 11.548084 12.569506 41 H 11.150218 9.396481 12.074933 10.469544 11.764847 42 H 9.340925 8.627144 10.494573 9.863012 10.730691 43 H 2.914077 4.302773 4.243997 5.299763 5.273895 44 H 9.925936 8.411154 10.692307 9.297665 10.404036 45 H 1.084619 3.405026 2.134371 3.876027 3.386727 46 H 3.394886 1.083381 3.875243 2.148848 3.394658 47 H 2.149333 3.876127 1.084206 3.409766 2.157063 48 H 3.875895 2.150611 3.409694 1.084397 2.155398 31 32 33 34 35 31 C 0.000000 32 H 9.802010 0.000000 33 H 8.428314 3.309438 0.000000 34 H 9.985348 2.548354 1.782079 0.000000 35 H 8.224318 3.060689 4.288228 4.707483 0.000000 36 H 9.964059 2.507077 4.746203 4.508150 1.777864 37 H 9.024353 2.484785 4.916350 4.829432 1.774976 38 H 8.724887 4.041148 2.572687 3.506944 3.475007 39 H 10.439205 4.334489 4.492878 4.648006 3.493274 40 H 13.933106 4.494465 6.147202 4.711346 6.394680 41 H 12.909946 5.814521 6.568651 6.201654 5.497170 42 H 12.038562 4.675366 3.641787 2.539309 6.707270 43 H 6.615285 5.169580 4.643639 5.254623 5.923215 44 H 11.430068 6.874149 4.773656 5.190244 7.139284 45 H 4.587494 6.825247 6.021531 7.055381 6.624883 46 H 4.601242 5.593812 4.489886 5.963237 3.829806 47 H 2.673531 8.951903 7.816153 9.123081 8.128620 48 H 2.673013 8.070581 6.729036 8.329364 6.080999 36 37 38 39 40 36 H 0.000000 37 H 1.774102 0.000000 38 H 3.974776 4.818120 0.000000 39 H 3.153257 4.685250 2.358823 0.000000 40 H 4.885990 6.110095 6.009530 4.955729 0.000000 41 H 4.478186 6.247701 4.716086 2.504948 4.297316 42 H 6.179948 6.982722 4.570662 5.284937 4.276945 43 H 6.845357 5.660601 6.592924 8.273414 9.388747 44 H 7.156579 8.306886 3.755748 4.541671 6.722410 45 H 7.947484 6.665935 7.472447 9.240305 11.203722 46 H 5.537867 4.974099 4.326112 5.898774 9.448453 47 H 9.687265 8.472237 8.847037 10.673496 13.304313 48 H 7.845038 7.228391 6.431278 7.971842 11.883399 41 42 43 44 45 41 H 0.000000 42 H 6.076658 0.000000 43 H 10.441199 7.578104 0.000000 44 H 5.494465 4.173051 9.335425 0.000000 45 H 11.594768 9.372607 2.265584 10.379325 0.000000 46 H 8.371124 8.035319 4.771651 7.613200 4.295364 47 H 13.129951 11.329438 4.700766 11.642405 2.462397 48 H 10.407128 10.273716 6.319960 9.279931 4.960358 46 47 48 46 H 0.000000 47 H 4.959431 0.000000 48 H 2.486077 4.302068 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2861177 0.0618408 0.0598359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.3772611292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-100102.chk" B after Tr= 0.008486 -0.007026 -0.009852 Rot= 0.999999 0.000923 0.000164 -0.000462 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2294 2034. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1530 404. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88226983 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 0.000125336 -0.000100500 -0.000426494 2 9 -0.000265682 0.000782866 -0.000392756 3 9 -0.000758143 -0.000148955 -0.000202996 4 8 0.000819957 -0.000609740 0.000399504 5 7 -0.000174675 0.001161637 -0.000640748 6 7 0.000873324 0.000385766 -0.000554796 7 7 0.000703712 -0.000864238 -0.000588007 8 7 -0.001355355 0.001272084 0.000321580 9 7 0.000111941 0.000032053 0.000044004 10 6 -0.000356783 -0.000779634 0.000391274 11 6 -0.000164887 0.000539364 -0.000135829 12 6 0.000468451 -0.000643447 -0.000669349 13 6 -0.000158705 0.000350395 -0.000315419 14 6 0.000186847 0.000358772 0.000246475 15 6 -0.000440110 0.000224597 0.000697023 16 6 0.000360620 -0.000160968 0.001036535 17 6 0.000330607 0.000492048 0.000647979 18 6 -0.000275196 -0.000458922 -0.000520700 19 6 -0.000506378 -0.000085231 -0.000367873 20 6 -0.000576406 -0.000009967 -0.000113918 21 6 0.000563787 -0.000147988 -0.001401694 22 6 -0.000192773 0.000169632 0.000241547 23 6 0.001291034 0.000268453 0.000446935 24 6 -0.000335136 0.000154554 -0.000314696 25 6 -0.000085305 -0.001418608 0.001913579 26 6 -0.000180896 -0.000055918 0.000034436 27 6 -0.000176077 -0.000382578 0.000945256 28 6 0.000289693 0.000161472 -0.000354210 29 6 0.000368052 0.000179782 -0.000310616 30 6 -0.000108468 -0.000122487 0.000470684 31 6 -0.000055360 -0.000009271 -0.000242303 32 1 0.000381574 -0.000034852 -0.000367822 33 1 0.000005857 -0.000006821 0.000143219 34 1 -0.000472509 -0.000339843 0.000201502 35 1 0.000065843 -0.000038720 -0.000353425 36 1 0.000131047 -0.000060159 0.000031418 37 1 0.000122215 -0.000005091 -0.000050016 38 1 0.000023162 0.000112346 0.000308598 39 1 -0.000369367 -0.000339522 -0.000303636 40 1 0.000075110 -0.000018048 -0.000005965 41 1 0.000128159 -0.000005511 0.000051852 42 1 -0.000061945 0.000261677 -0.000037417 43 1 -0.000212524 0.000031113 0.000059985 44 1 -0.000029884 -0.000122117 0.000161147 45 1 0.000066307 0.000041121 -0.000078619 46 1 -0.000061681 0.000043364 -0.000143753 47 1 -0.000071467 -0.000007932 -0.000014215 48 1 -0.000046926 -0.000046029 0.000112741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913579 RMS 0.000468658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001664006 RMS 0.000379730 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= -9.23D-05 DEPred=-2.79D-04 R= 3.31D-01 Trust test= 3.31D-01 RLast= 2.17D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00241 0.00360 0.00534 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 0.09183 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 0.17617 0.18122 0.21711 0.22011 Eigenvalues --- 0.22370 0.22591 0.23331 0.23645 0.23808 Eigenvalues --- 0.23891 0.24291 0.24584 0.24647 0.24794 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26352 0.27466 0.29025 0.29273 Eigenvalues --- 0.29388 0.29975 0.31822 0.32866 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 0.43165 0.44639 0.45624 0.45814 Eigenvalues --- 0.46716 0.46803 0.47222 0.47369 0.47513 Eigenvalues --- 0.47696 0.48053 0.48209 0.49340 0.52146 Eigenvalues --- 0.52708 0.53626 0.55163 0.56636 0.58821 Eigenvalues --- 0.61204 0.65506 1.29312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.12274932D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42044 0.57956 Iteration 1 RMS(Cart)= 0.04447965 RMS(Int)= 0.00062801 Iteration 2 RMS(Cart)= 0.00109029 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29991 -0.00048 0.00196 -0.00415 -0.00219 3.29772 R2 3.24267 -0.00038 0.00184 -0.00374 -0.00190 3.24077 R3 2.55531 -0.00056 0.00180 -0.00359 -0.00179 2.55352 R4 2.53087 0.00080 -0.00253 0.00501 0.00247 2.53334 R5 2.65887 -0.00029 -0.00312 0.00474 0.00162 2.66048 R6 1.83925 0.00006 0.00002 0.00004 0.00006 1.83931 R7 2.55065 -0.00113 -0.00160 0.00139 -0.00021 2.55044 R8 2.74007 0.00042 -0.00118 0.00261 0.00143 2.74150 R9 2.53579 0.00010 0.00234 -0.00373 -0.00139 2.53440 R10 2.44815 0.00064 -0.00235 0.00445 0.00210 2.45025 R11 2.61003 -0.00041 -0.00181 0.00247 0.00066 2.61069 R12 2.49768 0.00040 0.00080 -0.00092 -0.00012 2.49756 R13 2.49909 -0.00032 -0.00370 0.00577 0.00207 2.50116 R14 2.56216 -0.00039 -0.00176 0.00244 0.00069 2.56285 R15 2.18834 0.00009 -0.00066 0.00112 0.00046 2.18880 R16 2.94347 -0.00096 -0.00131 -0.00001 -0.00132 2.94215 R17 2.92617 -0.00106 -0.00110 -0.00049 -0.00160 2.92457 R18 2.89500 0.00014 -0.00022 0.00065 0.00043 2.89543 R19 2.89339 -0.00005 -0.00053 0.00077 0.00024 2.89363 R20 2.84923 -0.00039 -0.00136 0.00148 0.00012 2.84936 R21 2.06942 -0.00047 0.00094 -0.00239 -0.00145 2.06797 R22 2.06510 0.00002 0.00034 -0.00053 -0.00019 2.06491 R23 2.05926 0.00046 0.00058 -0.00016 0.00042 2.05969 R24 2.63261 0.00027 -0.00048 0.00116 0.00069 2.63330 R25 2.63802 -0.00010 -0.00081 0.00122 0.00041 2.63844 R26 2.06033 0.00027 0.00005 0.00039 0.00044 2.06077 R27 2.06429 -0.00012 0.00015 -0.00047 -0.00032 2.06397 R28 2.06349 0.00003 0.00019 -0.00025 -0.00006 2.06343 R29 2.61473 0.00019 -0.00018 0.00054 0.00036 2.61509 R30 2.62993 0.00019 -0.00033 0.00079 0.00046 2.63039 R31 2.04783 -0.00014 0.00014 -0.00048 -0.00033 2.04749 R32 2.58513 0.00029 -0.00000 0.00033 0.00033 2.58546 R33 2.78794 -0.00025 -0.00060 0.00055 -0.00005 2.78789 R34 2.62118 -0.00036 -0.00014 -0.00026 -0.00040 2.62078 R35 2.04612 -0.00005 -0.00030 0.00041 0.00011 2.04623 R36 2.61890 -0.00025 -0.00021 0.00001 -0.00021 2.61869 R37 2.04728 -0.00009 -0.00025 0.00025 0.00001 2.04729 R38 2.04340 -0.00012 -0.00009 -0.00006 -0.00015 2.04325 R39 2.04101 -0.00009 -0.00052 0.00071 0.00019 2.04119 R40 2.64796 0.00007 -0.00144 0.00245 0.00101 2.64897 R41 2.64870 -0.00062 -0.00185 0.00220 0.00035 2.64905 R42 2.04212 -0.00019 -0.00053 0.00055 0.00001 2.04214 R43 2.61827 0.00026 0.00017 0.00007 0.00024 2.61850 R44 2.04963 -0.00009 0.00057 -0.00108 -0.00051 2.04912 R45 2.61978 0.00033 0.00049 -0.00039 0.00009 2.61988 R46 2.04729 0.00013 0.00074 -0.00100 -0.00026 2.04704 R47 2.64670 -0.00032 -0.00135 0.00181 0.00046 2.64716 R48 2.04885 -0.00007 0.00007 -0.00022 -0.00016 2.04870 R49 2.64438 -0.00009 -0.00085 0.00128 0.00043 2.64481 R50 2.04921 -0.00013 -0.00004 -0.00015 -0.00019 2.04902 R51 2.71689 0.00014 0.00115 -0.00169 -0.00053 2.71636 A1 1.56082 -0.00005 -0.00180 0.00277 0.00097 1.56179 A2 1.87918 -0.00040 -0.00073 -0.00033 -0.00106 1.87812 A3 2.09710 0.00003 -0.00076 0.00122 0.00047 2.09756 A4 1.91278 0.00018 -0.00110 0.00199 0.00090 1.91368 A5 2.26532 -0.00023 0.00143 -0.00301 -0.00158 2.26374 A6 1.95177 -0.00046 0.00086 -0.00243 -0.00157 1.95020 A7 1.79617 -0.00108 -0.00312 0.00234 -0.00078 1.79539 A8 1.79665 -0.00166 -0.00416 0.00255 -0.00160 1.79505 A9 1.87647 -0.00131 -0.00328 0.00030 -0.00300 1.87347 A10 1.90377 0.00043 -0.00141 0.00185 0.00044 1.90422 A11 1.92653 0.00082 0.00252 0.00086 0.00338 1.92990 A12 1.92003 0.00045 0.00105 -0.00144 -0.00038 1.91965 A13 1.90663 0.00125 0.00085 0.00480 0.00564 1.91228 A14 1.92969 -0.00163 0.00019 -0.00619 -0.00599 1.92370 A15 1.94051 0.00022 -0.00232 0.00402 0.00172 1.94223 A16 1.95052 -0.00045 -0.00286 0.00186 -0.00098 1.94954 A17 1.85575 0.00022 0.00144 0.00034 0.00178 1.85752 A18 1.92171 -0.00000 -0.00218 0.00226 0.00011 1.92181 A19 1.91110 -0.00002 0.00461 -0.00600 -0.00140 1.90970 A20 1.88193 0.00004 0.00173 -0.00303 -0.00131 1.88062 A21 1.92902 -0.00061 0.00032 -0.00256 -0.00225 1.92678 A22 1.89803 0.00026 0.00196 -0.00149 0.00047 1.89850 A23 1.87921 0.00014 0.00027 -0.00145 -0.00118 1.87803 A24 1.89299 0.00026 -0.00285 0.00638 0.00352 1.89652 A25 1.95321 -0.00004 -0.00069 -0.00031 -0.00101 1.95220 A26 1.91073 0.00000 0.00112 -0.00069 0.00043 1.91116 A27 2.13389 -0.00100 0.00131 -0.00464 -0.00335 2.13054 A28 2.11412 0.00105 -0.00106 0.00426 0.00318 2.11730 A29 2.03517 -0.00005 -0.00026 0.00043 0.00015 2.03532 A30 1.91575 0.00030 -0.00384 0.00749 0.00365 1.91940 A31 1.92936 0.00004 0.00008 0.00002 0.00010 1.92946 A32 1.91875 -0.00001 0.00106 -0.00185 -0.00078 1.91797 A33 1.90388 -0.00016 0.00126 -0.00260 -0.00134 1.90254 A34 1.89987 -0.00014 0.00034 -0.00111 -0.00077 1.89910 A35 1.89582 -0.00003 0.00114 -0.00208 -0.00093 1.89488 A36 1.98765 0.00030 0.00074 -0.00043 0.00032 1.98797 A37 2.11481 -0.00040 0.00083 -0.00239 -0.00155 2.11325 A38 2.18072 0.00010 -0.00158 0.00279 0.00122 2.18194 A39 2.07432 -0.00004 0.00042 -0.00085 -0.00044 2.07389 A40 2.04845 0.00007 -0.00041 0.00079 0.00037 2.04881 A41 2.16041 -0.00003 -0.00002 0.00003 0.00000 2.16041 A42 2.12731 -0.00006 -0.00009 0.00001 -0.00008 2.12724 A43 2.06068 0.00052 -0.00249 0.00599 0.00350 2.06419 A44 2.09518 -0.00046 0.00256 -0.00601 -0.00345 2.09172 A45 2.00282 0.00017 -0.00036 0.00096 0.00061 2.00343 A46 2.07676 -0.00023 -0.00292 0.00425 0.00133 2.07810 A47 2.20359 0.00006 0.00325 -0.00521 -0.00195 2.20164 A48 2.04252 -0.00008 0.00092 -0.00175 -0.00083 2.04169 A49 2.11493 -0.00001 0.00048 -0.00087 -0.00039 2.11454 A50 2.12574 0.00009 -0.00141 0.00262 0.00121 2.12695 A51 2.06748 0.00001 0.00115 -0.00192 -0.00077 2.06671 A52 2.12552 -0.00011 0.00088 -0.00184 -0.00096 2.12457 A53 2.09018 0.00010 -0.00204 0.00376 0.00173 2.09191 A54 1.92264 0.00093 0.00337 -0.00310 0.00026 1.92290 A55 2.13935 -0.00024 -0.00083 0.00099 0.00016 2.13951 A56 2.22119 -0.00069 -0.00254 0.00209 -0.00046 2.22073 A57 1.92170 0.00004 0.00054 -0.00088 -0.00034 1.92136 A58 2.11109 -0.00021 0.00091 -0.00223 -0.00132 2.10978 A59 2.25034 0.00017 -0.00145 0.00313 0.00168 2.25202 A60 2.06738 -0.00011 0.00056 -0.00115 -0.00059 2.06679 A61 2.08233 -0.00010 0.00113 -0.00207 -0.00093 2.08140 A62 2.13348 0.00021 -0.00170 0.00322 0.00151 2.13499 A63 2.11698 0.00030 0.00294 -0.00408 -0.00114 2.11584 A64 2.08552 -0.00018 -0.00280 0.00417 0.00137 2.08689 A65 2.08068 -0.00012 -0.00014 -0.00009 -0.00023 2.08046 A66 1.99642 0.00162 0.00494 -0.00378 0.00116 1.99758 A67 2.12683 -0.00076 -0.00185 0.00107 -0.00078 2.12606 A68 2.15991 -0.00086 -0.00309 0.00271 -0.00038 2.15953 A69 2.10581 0.00006 0.00030 -0.00032 -0.00002 2.10579 A70 2.09947 0.00004 -0.00120 0.00215 0.00094 2.10041 A71 2.07783 -0.00010 0.00089 -0.00180 -0.00091 2.07692 A72 2.10496 0.00014 -0.00116 0.00223 0.00107 2.10604 A73 2.07612 0.00003 -0.00278 0.00478 0.00200 2.07812 A74 2.10210 -0.00017 0.00395 -0.00702 -0.00307 2.09903 A75 2.08683 -0.00001 0.00127 -0.00209 -0.00082 2.08601 A76 2.10297 -0.00002 0.00177 -0.00303 -0.00126 2.10171 A77 2.09337 0.00004 -0.00304 0.00512 0.00208 2.09545 A78 2.08736 -0.00001 0.00256 -0.00426 -0.00170 2.08566 A79 2.10362 -0.00004 0.00043 -0.00085 -0.00042 2.10321 A80 2.09220 0.00005 -0.00300 0.00511 0.00212 2.09431 A81 2.10069 -0.00005 -0.00283 0.00454 0.00171 2.10239 A82 2.09047 0.00013 0.00082 -0.00104 -0.00022 2.09025 A83 2.09203 -0.00007 0.00201 -0.00350 -0.00148 2.09054 A84 3.14372 -0.00019 -0.00197 -0.00390 -0.00586 3.13786 A85 3.14236 -0.00005 -0.00071 -0.00080 -0.00151 3.14085 D1 0.00402 0.00010 0.00162 0.00102 0.00264 0.00667 D2 -3.13959 0.00007 0.00683 -0.00880 -0.00198 -3.14157 D3 -0.00285 -0.00015 -0.00261 -0.00076 -0.00337 -0.00622 D4 3.12863 -0.00008 -0.00242 0.00118 -0.00123 3.12740 D5 -2.88939 0.00052 0.01624 -0.01818 -0.00194 -2.89133 D6 -0.80788 0.00056 0.01485 -0.01871 -0.00387 -0.81175 D7 1.31561 -0.00067 0.01576 -0.02465 -0.00888 1.30672 D8 3.02929 0.00005 0.00030 0.00080 0.00111 3.03040 D9 0.01039 0.00018 0.00335 -0.00051 0.00286 0.01325 D10 -1.03167 -0.00000 0.00439 -0.00195 0.00244 -1.02923 D11 1.04450 0.00011 0.00230 0.00341 0.00571 1.05021 D12 3.11331 0.00033 0.00486 0.00096 0.00582 3.11913 D13 1.95930 -0.00012 0.00038 0.00015 0.00054 1.95984 D14 -2.24771 -0.00001 -0.00171 0.00551 0.00380 -2.24391 D15 -0.17890 0.00021 0.00086 0.00306 0.00391 -0.17499 D16 -0.01563 -0.00023 -0.00386 0.00038 -0.00348 -0.01910 D17 3.13021 -0.00001 -0.00435 0.00641 0.00206 3.13227 D18 -3.01906 -0.00011 -0.00018 -0.00155 -0.00172 -3.02079 D19 0.12678 0.00011 -0.00067 0.00448 0.00381 0.13059 D20 -0.00396 -0.00002 -0.00014 -0.00097 -0.00110 -0.00506 D21 3.13974 0.00001 -0.00556 0.00929 0.00374 -3.13971 D22 0.00170 -0.00010 -0.00200 0.00037 -0.00163 0.00007 D23 -3.13525 0.00001 0.00141 -0.00116 0.00026 -3.13498 D24 -0.00204 -0.00009 -0.00196 0.00057 -0.00139 -0.00343 D25 3.13338 -0.00005 -0.00175 0.00149 -0.00026 3.13312 D26 0.01331 0.00015 0.00242 -0.00001 0.00241 0.01572 D27 -3.13278 -0.00008 0.00295 -0.00640 -0.00345 -3.13623 D28 -0.00697 -0.00003 -0.00024 -0.00035 -0.00059 -0.00756 D29 3.14093 -0.00007 -0.00045 -0.00129 -0.00174 3.13919 D30 -0.94615 -0.00003 0.03072 -0.01613 0.01461 -0.93154 D31 1.20893 -0.00020 0.02417 -0.00888 0.01529 1.22422 D32 -3.02504 -0.00026 0.02558 -0.01131 0.01426 -3.01078 D33 -3.01723 -0.00004 0.03375 -0.01771 0.01604 -3.00119 D34 -0.86215 -0.00021 0.02720 -0.01046 0.01673 -0.84542 D35 1.18706 -0.00027 0.02861 -0.01290 0.01570 1.20276 D36 1.14474 0.00090 0.03230 -0.01222 0.02009 1.16484 D37 -2.98336 0.00073 0.02575 -0.00497 0.02078 -2.96258 D38 -0.93415 0.00067 0.02716 -0.00740 0.01975 -0.91440 D39 1.27575 0.00058 0.00894 -0.00690 0.00204 1.27779 D40 -0.80347 0.00047 0.00811 -0.00748 0.00063 -0.80285 D41 -2.91312 0.00032 0.00904 -0.01069 -0.00164 -2.91475 D42 -2.95320 -0.00048 0.00473 -0.00628 -0.00155 -2.95475 D43 1.25076 -0.00060 0.00390 -0.00687 -0.00297 1.24779 D44 -0.85888 -0.00075 0.00484 -0.01007 -0.00523 -0.86411 D45 -0.84581 0.00032 0.00661 -0.00524 0.00137 -0.84445 D46 -2.92504 0.00020 0.00578 -0.00582 -0.00005 -2.92508 D47 1.24850 0.00005 0.00671 -0.00903 -0.00231 1.24619 D48 -3.08214 0.00050 0.03170 0.03430 0.06602 -3.01613 D49 0.06429 0.00023 0.03235 0.02169 0.05405 0.11834 D50 1.14128 0.00085 0.03370 0.03052 0.06421 1.20549 D51 -1.99547 0.00058 0.03435 0.01791 0.05225 -1.94322 D52 -0.97407 0.00051 0.03172 0.03313 0.06485 -0.90922 D53 2.17236 0.00024 0.03237 0.02051 0.05289 2.22525 D54 1.11965 -0.00032 -0.00483 -0.00334 -0.00817 1.11148 D55 -0.98132 -0.00034 -0.00398 -0.00495 -0.00893 -0.99025 D56 -3.07420 -0.00032 -0.00613 -0.00120 -0.00733 -3.08153 D57 -1.05181 0.00011 0.00200 -0.01021 -0.00821 -1.06001 D58 3.13041 0.00009 0.00285 -0.01182 -0.00896 3.12145 D59 1.03753 0.00011 0.00069 -0.00807 -0.00737 1.03016 D60 -3.11808 0.00007 -0.00160 -0.00423 -0.00583 -3.12391 D61 1.06414 0.00005 -0.00075 -0.00583 -0.00658 1.05755 D62 -1.02874 0.00007 -0.00291 -0.00208 -0.00499 -1.03373 D63 1.86675 0.00001 -0.00163 0.00192 0.00030 1.86705 D64 -1.27710 -0.00002 0.00417 -0.00904 -0.00486 -1.28197 D65 -2.25077 -0.00003 -0.00818 0.01009 0.00190 -2.24887 D66 0.88857 -0.00006 -0.00239 -0.00087 -0.00326 0.88531 D67 -0.16665 -0.00003 -0.00282 0.00230 -0.00052 -0.16717 D68 2.97269 -0.00006 0.00297 -0.00865 -0.00568 2.96701 D69 0.00539 0.00029 0.00271 0.00096 0.00369 0.00908 D70 -3.14081 -0.00010 0.00107 -0.00650 -0.00540 3.13697 D71 -3.14084 0.00055 0.00209 0.01305 0.01513 -3.12571 D72 -0.00385 0.00017 0.00044 0.00559 0.00604 0.00218 D73 3.13828 0.00008 -0.00118 0.00630 0.00514 -3.13977 D74 0.00196 0.00029 0.00159 0.00779 0.00941 0.01137 D75 0.00126 -0.00017 -0.00057 -0.00562 -0.00619 -0.00493 D76 -3.13506 0.00004 0.00220 -0.00412 -0.00192 -3.13698 D77 3.14091 -0.00044 -0.00198 -0.00899 -0.01097 3.12994 D78 0.00012 -0.00035 -0.00110 -0.00767 -0.00878 -0.00866 D79 0.00386 -0.00006 -0.00037 -0.00163 -0.00200 0.00186 D80 -3.13693 0.00004 0.00051 -0.00031 0.00019 -3.13673 D81 0.00108 0.00007 0.00064 0.00181 0.00245 0.00353 D82 -3.14113 0.00011 0.00046 0.00286 0.00332 -3.13781 D83 3.13730 -0.00014 -0.00221 0.00032 -0.00187 3.13543 D84 -0.00491 -0.00010 -0.00239 0.00138 -0.00100 -0.00591 D85 0.00133 0.00017 0.00318 0.00039 0.00357 0.00491 D86 -3.12911 0.00010 0.00295 -0.00170 0.00124 -3.12787 D87 3.13789 0.00005 -0.00056 0.00208 0.00153 3.13942 D88 0.00745 -0.00003 -0.00080 -0.00001 -0.00081 0.00664 D89 -2.94933 -0.00007 -0.00183 0.00001 -0.00182 -2.95115 D90 0.19329 -0.00009 -0.00186 -0.00042 -0.00228 0.19101 D91 0.19749 0.00005 0.00204 -0.00174 0.00030 0.19779 D92 -2.94307 0.00004 0.00200 -0.00216 -0.00016 -2.94323 D93 3.14141 -0.00001 -0.00078 0.00115 0.00037 -3.14141 D94 -0.00126 -0.00005 0.00042 -0.00258 -0.00216 -0.00342 D95 -0.00100 -0.00010 -0.00166 -0.00018 -0.00184 -0.00284 D96 3.13952 -0.00015 -0.00046 -0.00391 -0.00437 3.13515 D97 3.13942 -0.00000 0.00065 -0.00127 -0.00062 3.13880 D98 -0.00109 0.00005 -0.00056 0.00249 0.00193 0.00084 D99 -0.00157 -0.00004 0.00082 -0.00230 -0.00147 -0.00304 D100 3.14111 0.00001 -0.00038 0.00146 0.00108 -3.14100 D101 -3.13237 -0.00001 0.00075 -0.00165 -0.00090 -3.13327 D102 0.02254 -0.00001 0.00216 -0.00395 -0.00179 0.02076 D103 0.00819 0.00000 0.00079 -0.00122 -0.00044 0.00775 D104 -3.12008 0.00000 0.00219 -0.00352 -0.00133 -3.12140 D105 3.13422 0.00001 -0.00102 0.00201 0.00099 3.13521 D106 -0.00448 0.00001 -0.00176 0.00320 0.00144 -0.00304 D107 -0.00636 -0.00000 -0.00105 0.00159 0.00054 -0.00582 D108 3.13812 -0.00000 -0.00180 0.00279 0.00099 3.13911 D109 -0.00448 -0.00000 0.00002 -0.00009 -0.00007 -0.00454 D110 -3.13956 0.00001 0.00047 -0.00061 -0.00014 -3.13970 D111 3.12396 -0.00000 -0.00139 0.00221 0.00082 3.12478 D112 -0.01113 0.00001 -0.00094 0.00169 0.00075 -0.01038 D113 0.00085 0.00001 0.00051 -0.00064 -0.00013 0.00072 D114 -3.13855 -0.00001 -0.00013 0.00004 -0.00009 -3.13864 D115 3.13951 0.00001 0.00126 -0.00184 -0.00058 3.13894 D116 0.00011 -0.00001 0.00062 -0.00116 -0.00054 -0.00043 D117 -0.00114 0.00000 -0.00057 0.00105 0.00048 -0.00066 D118 -3.14003 0.00002 -0.00002 0.00060 0.00058 -3.13945 D119 3.13398 -0.00000 -0.00099 0.00154 0.00054 3.13452 D120 -0.00491 0.00001 -0.00045 0.00109 0.00064 -0.00427 D121 0.00295 -0.00001 0.00030 -0.00068 -0.00038 0.00257 D122 -3.14136 -0.00002 -0.00025 -0.00023 -0.00048 3.14135 D123 -3.14082 0.00001 0.00094 -0.00137 -0.00042 -3.14124 D124 -0.00194 -0.00001 0.00039 -0.00091 -0.00052 -0.00246 Item Value Threshold Converged? Maximum Force 0.001664 0.000002 NO RMS Force 0.000380 0.000001 NO Maximum Displacement 0.273572 0.000006 NO RMS Displacement 0.044619 0.000004 NO Predicted change in Energy=-1.600172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763086 -1.562967 2.604345 2 9 0 -3.558860 -0.876453 1.751992 3 9 0 -6.950142 -0.982711 -1.470519 4 8 0 -0.790590 0.308316 -1.226280 5 7 0 -2.205414 1.999572 0.781662 6 7 0 1.570730 -1.034953 0.231793 7 7 0 -1.976720 2.746248 -0.319107 8 7 0 -3.823581 3.467644 0.747983 9 7 0 8.705842 0.795299 -1.711441 10 6 0 -1.510038 -0.183758 -0.120684 11 6 0 -0.866148 -1.542085 0.284716 12 6 0 -1.396260 0.825127 1.047358 13 6 0 -2.980885 -0.403000 -0.489699 14 6 0 -0.783371 -2.496414 -0.909903 15 6 0 0.500770 -1.351888 0.892058 16 6 0 -3.939481 -0.744909 0.462133 17 6 0 -3.428166 -0.260158 -1.804579 18 6 0 2.671988 -0.934350 1.059867 19 6 0 -5.276992 -0.945943 0.169413 20 6 0 -4.761816 -0.454376 -2.152656 21 6 0 -3.315359 2.432464 1.397536 22 6 0 2.420590 -1.183457 2.381465 23 6 0 -5.660916 -0.794836 -1.154651 24 6 0 3.977312 -0.572016 0.475641 25 6 0 -2.971686 3.615909 -0.296801 26 6 0 5.160623 -0.675751 1.219945 27 6 0 4.039757 -0.114391 -0.847903 28 6 0 6.379105 -0.322855 0.662450 29 6 0 5.253304 0.239457 -1.417239 30 6 0 6.425863 0.136572 -0.660058 31 6 0 7.687400 0.501559 -1.244461 32 1 0 -1.514904 -1.975305 1.052167 33 1 0 -0.351982 1.131986 1.143871 34 1 0 -1.737832 0.395684 1.989099 35 1 0 -0.124271 -2.081456 -1.673198 36 1 0 -1.773378 -2.655354 -1.342961 37 1 0 -0.385726 -3.461043 -0.587949 38 1 0 -1.029977 1.244840 -1.340170 39 1 0 -2.704328 0.001040 -2.567323 40 1 0 -5.987028 -1.206454 0.944319 41 1 0 -5.105550 -0.346253 -3.174351 42 1 0 -3.696701 1.974903 2.299922 43 1 0 3.101181 -1.158307 3.219854 44 1 0 -3.078666 4.378719 -1.054751 45 1 0 5.136133 -1.045251 2.239101 46 1 0 3.124292 -0.037283 -1.421837 47 1 0 7.292169 -0.406242 1.240968 48 1 0 5.298222 0.595696 -2.440360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.458366 0.000000 3 F 8.742717 4.679386 0.000000 4 O 4.537543 4.235222 6.298134 0.000000 5 N 4.982554 3.323383 6.039766 2.982265 0.000000 6 N 2.561267 5.352460 8.689411 3.083209 4.875444 7 N 5.884084 4.462799 6.321851 2.858912 1.349636 8 N 7.056249 4.466463 5.873909 4.803968 2.185140 9 N 9.342098 12.853522 15.758464 9.521278 11.257057 10 C 3.807242 2.860841 5.661723 1.407866 2.462662 11 C 2.834699 3.137939 6.356786 2.390147 3.818890 12 C 3.576308 2.840549 6.360313 2.409017 1.450739 13 C 4.993591 2.362920 4.129537 2.417833 2.826670 14 C 3.951302 4.172925 6.374532 2.822526 5.009739 15 C 1.745076 4.176856 7.825225 2.985170 4.309049 16 C 5.231866 1.351263 3.585495 3.724988 3.262095 17 C 6.221134 3.611938 3.610816 2.759421 3.645565 18 C 2.534655 6.269438 9.949401 4.331297 5.698626 19 C 6.541571 2.336955 2.343110 4.863016 4.299476 20 C 7.374454 4.107496 2.352280 4.148555 4.600790 21 C 5.835544 3.336745 5.753330 4.215552 1.341147 22 C 1.714941 6.020325 10.133544 5.054987 5.838746 23 C 7.482505 3.588018 1.340587 4.994212 4.847527 24 C 3.980529 7.649552 11.107001 5.138522 6.703195 25 C 7.013268 4.972288 6.192983 4.069556 2.088732 26 C 4.694896 8.738006 12.409813 6.509173 7.849073 27 C 4.975235 8.067166 11.041717 4.863548 6.791647 28 C 6.070296 10.012828 13.514947 7.441115 8.893921 29 C 6.291575 9.430987 12.264608 6.047301 7.972806 30 C 6.753651 10.321768 13.447198 7.240669 8.946969 31 C 8.186678 11.719898 14.714340 8.480211 10.208672 32 H 2.787206 2.423838 6.073796 3.306188 4.043466 33 H 3.261768 3.832455 7.405586 2.547240 2.078247 34 H 3.235650 2.233986 6.406021 3.353143 2.061308 35 H 4.399274 4.998036 6.916707 2.520859 5.197335 36 H 4.817487 3.991387 5.441773 3.124552 5.135077 37 H 3.887570 4.714256 7.071960 3.844405 5.916537 38 H 5.163144 4.522897 6.326716 0.973322 2.540362 39 H 6.419909 4.489621 4.494183 2.356949 3.931761 40 H 6.960376 2.580162 2.609424 5.831724 4.960410 41 H 8.325539 5.190589 2.590491 4.779364 5.437253 42 H 5.700780 2.906795 5.792114 4.863856 2.128300 43 H 2.451385 6.825702 11.093220 6.088101 6.639045 44 H 7.965656 5.977058 6.626170 4.672569 3.129748 45 H 4.418707 8.710262 12.642912 6.997646 8.080432 46 H 4.910513 7.445933 10.118816 3.934969 6.116367 47 H 6.769471 10.873228 14.509580 8.481091 9.808312 48 H 7.118730 9.909134 12.387670 6.215320 8.285942 6 7 8 9 10 6 N 0.000000 7 N 5.213959 0.000000 8 N 7.045454 2.251664 0.000000 9 N 7.618123 10.948147 13.045177 0.000000 10 C 3.215573 2.973566 4.409059 10.385243 0.000000 11 C 2.489651 4.470768 5.835958 10.053407 1.556918 12 C 3.595564 2.427935 3.600612 10.472074 1.547616 13 C 4.651571 3.309865 4.150166 11.811357 1.532197 14 C 2.996853 5.409124 6.896481 10.075862 2.549370 15 C 1.296616 4.939595 6.476779 8.871968 2.536439 16 C 5.522645 4.080556 4.223831 12.922881 2.560616 17 C 5.453080 3.654011 4.535244 12.180181 2.553537 18 C 1.381519 6.087599 7.852849 6.861431 4.409811 19 C 6.848584 4.976214 4.682616 14.215807 3.854221 20 C 6.791451 4.621974 4.967517 13.532707 3.843982 21 C 6.103754 2.199381 1.323558 12.524190 3.522612 22 C 2.316335 6.486294 7.955544 7.757045 4.765500 23 C 7.367265 5.177905 5.016428 14.465209 4.321144 24 C 2.462805 6.862435 8.789025 5.386267 5.533296 25 C 6.522536 1.321652 1.356201 12.096351 4.074911 26 C 3.740695 8.063525 9.904867 4.829657 6.821808 27 C 2.847678 6.682879 8.786917 4.831727 5.597668 28 C 4.879858 8.955594 10.884392 3.507040 7.929138 29 C 4.231403 7.730662 9.874169 3.509350 6.899490 30 C 5.073478 8.805115 10.868749 2.595695 7.960657 31 C 6.477178 9.964443 12.052808 1.158265 9.291147 32 H 3.328425 4.938292 5.920153 10.944287 2.141318 33 H 3.037159 2.717705 4.202859 9.503175 2.161337 34 H 4.010166 3.303034 3.915055 11.087110 2.199733 35 H 2.756300 5.345265 7.095036 9.286984 2.816365 36 H 4.035915 5.501539 6.787230 11.038878 2.769855 37 H 3.222672 6.413579 7.849221 10.101252 3.496142 38 H 3.798974 2.047710 4.135875 9.753261 1.938685 39 H 5.213872 3.622161 4.925579 11.469759 2.728832 40 H 7.593209 5.770846 5.154246 15.064545 4.714189 41 H 7.526542 5.244573 5.619071 13.935487 4.720063 42 H 6.409541 3.226859 2.157056 13.088375 3.911603 43 H 3.359465 7.318120 8.686881 7.716636 5.776875 44 H 7.251202 2.102479 2.152859 12.334779 4.914191 45 H 4.091636 8.456510 10.142294 5.633580 7.105093 46 H 2.478586 5.914760 8.078711 5.650731 4.815753 47 H 5.843678 9.913846 11.781763 3.486960 8.909683 48 H 4.867608 7.877142 10.080719 3.490421 7.234698 11 12 13 14 15 11 C 0.000000 12 C 2.542899 0.000000 13 C 2.523756 2.526237 0.000000 14 C 1.531245 3.903734 3.063988 0.000000 15 C 1.507814 2.891753 3.864138 2.491188 0.000000 16 C 3.179990 3.045566 1.393482 3.861513 4.502120 17 C 3.545762 3.666065 1.396200 3.577182 4.888789 18 C 3.672684 4.432444 5.885444 4.273118 2.217360 19 C 4.452440 4.355175 2.449759 4.874578 5.836911 20 C 4.722300 4.817072 2.437167 4.641377 6.145780 21 C 4.799380 2.527667 3.422482 6.002423 5.398118 22 C 3.915051 4.514709 6.166736 4.777272 2.435655 23 C 5.061616 5.065610 2.788954 5.171626 6.516571 24 C 4.943339 5.581591 7.026874 5.318566 3.587193 25 C 5.601460 3.475226 4.023546 6.521128 6.176596 26 C 6.160127 6.728681 8.323547 6.571311 4.720054 27 C 5.233454 5.833095 7.035696 5.379632 4.133194 28 C 7.356826 7.869074 9.430974 7.648379 5.972140 29 C 6.596835 7.115754 8.311134 6.647090 5.518316 30 C 7.542142 8.035856 9.423750 7.679068 6.303277 31 C 8.926256 9.373901 10.733135 8.991870 7.723188 32 H 1.094324 2.802948 2.645485 2.157873 2.115945 33 H 2.855376 1.092701 3.454832 4.191584 2.638224 34 H 2.723913 1.089939 2.885743 4.204692 3.044478 35 H 2.162113 4.179427 3.518257 1.090515 2.739249 36 H 2.170661 4.239056 2.694296 1.092207 3.444718 37 H 2.162117 4.697516 4.011998 1.091918 2.724854 38 H 3.230178 2.451655 2.691602 3.773980 3.750870 39 H 3.727502 3.931423 2.134539 3.560112 4.906158 40 H 5.174084 5.021264 3.426200 5.672759 6.489639 41 H 5.600686 5.740539 3.424147 5.332181 6.998414 42 H 4.943914 2.860581 3.734809 6.227611 5.537904 43 H 4.949952 5.374079 7.163993 5.825390 3.495461 44 H 6.461062 4.458404 4.815982 7.249608 7.031521 45 H 6.331969 6.898603 8.587480 6.860220 4.836852 46 H 4.593513 5.222650 6.186745 4.645345 3.736999 47 H 8.292328 8.777389 10.417815 8.614488 6.865791 48 H 7.070757 7.552013 8.564233 6.992082 6.157405 16 17 18 19 20 16 C 0.000000 17 C 2.373691 0.000000 18 C 6.641136 6.772848 0.000000 19 C 1.383848 2.790179 7.998707 0.000000 20 C 2.756404 1.391941 8.112467 2.428796 0.000000 21 C 3.370491 4.185269 6.877339 4.095109 4.798952 22 C 6.657827 7.251441 1.368165 8.012637 8.525067 23 C 2.362165 2.386097 8.623273 1.386859 1.385751 24 C 7.918692 7.754855 1.475289 9.266916 9.126563 25 C 4.530932 4.183977 7.375395 5.132473 4.818297 26 C 9.131865 9.115249 2.507151 10.493828 10.482282 27 C 8.110609 7.530362 2.486506 9.408943 8.904249 28 C 10.329156 10.112998 3.778172 11.683146 11.491833 29 C 9.434421 8.704457 3.765245 10.714931 10.066025 30 C 10.463110 9.928203 4.265747 11.782048 11.302266 31 C 11.817381 11.155705 5.703168 13.121347 12.518850 32 H 2.782191 3.842304 4.314361 3.999018 4.809007 33 H 4.105807 4.482671 3.663495 5.433514 5.729771 34 H 2.912015 4.204681 4.698827 4.199627 5.198192 35 H 4.571851 3.774932 4.074870 5.588841 4.938026 36 H 3.405902 2.947606 5.338231 4.181468 3.798773 37 H 4.594477 4.580643 4.295240 5.551919 5.535207 38 H 3.958865 2.869147 4.920731 5.011537 4.180202 39 H 3.355540 1.083488 6.552575 3.873642 2.147698 40 H 2.153597 3.872943 8.664061 1.082819 3.414384 41 H 3.839617 2.167327 8.874940 3.401438 1.083377 42 H 3.291472 4.681296 7.110674 3.945595 5.182790 43 H 7.572769 8.287579 2.213573 8.918748 9.549141 44 H 5.412348 4.712067 8.109891 5.889248 5.234233 45 H 9.252814 9.503417 2.734026 10.617279 10.844632 46 H 7.344860 6.567410 2.677342 8.598797 7.930874 47 H 11.263713 11.145505 4.653791 12.626294 12.522682 48 H 9.775318 8.791277 4.635702 11.001032 10.118784 21 22 23 24 25 21 C 0.000000 22 C 6.851578 0.000000 23 C 4.736112 8.829829 0.000000 24 C 7.941024 2.535628 9.777676 0.000000 25 C 2.095097 7.699589 5.236653 8.150090 0.000000 26 C 9.029663 3.019052 11.079648 1.401775 9.319512 27 C 8.101000 3.767416 9.729345 1.401817 7.961104 28 C 10.105186 4.400623 12.185513 2.421897 10.191728 29 C 9.281930 4.947636 10.966262 2.422734 8.961376 30 C 10.217447 5.199572 12.132698 2.790575 10.027545 31 C 11.479079 6.612556 13.411422 4.228009 11.145104 32 H 4.773819 4.228732 4.842827 5.697898 5.933262 33 H 3.246105 3.818386 6.097592 4.700313 3.886934 34 H 2.643296 4.465436 5.166341 5.990816 4.137340 35 H 6.323602 4.870628 5.707777 4.870206 6.516304 36 H 5.981131 5.798896 4.313924 6.381070 6.469864 37 H 6.874469 4.677631 5.937797 5.339832 7.540239 38 H 3.758784 5.626154 5.063624 5.627707 3.237409 39 H 4.690980 7.222073 3.372013 7.364262 4.277152 40 H 4.537064 8.529594 2.163667 9.995512 5.821328 41 H 5.641649 9.392060 2.142159 9.791415 5.341573 42 H 1.081242 6.884993 4.843931 8.288865 3.156188 43 H 7.575386 1.080154 9.800140 2.939736 8.487621 44 H 3.139688 8.543255 5.783050 8.754354 1.080653 45 H 9.177715 2.722781 11.320623 2.162546 9.689888 46 H 7.451015 4.034107 8.821857 2.148024 7.195309 47 H 10.981914 5.063307 13.178483 3.406095 11.130550 48 H 9.607130 5.890343 11.121570 3.407553 9.061341 26 27 28 29 30 26 C 0.000000 27 C 2.418153 0.000000 28 C 1.385653 2.792342 0.000000 29 C 2.793015 1.386379 2.430788 0.000000 30 C 2.407304 2.406610 1.400817 1.399572 0.000000 31 C 3.720746 3.720477 2.455118 2.454257 1.437434 32 H 6.802915 6.158533 8.074518 7.537358 8.393302 33 H 5.801941 4.980762 6.903322 6.226967 7.084080 34 H 7.023408 6.456725 8.255965 7.778401 8.586681 35 H 6.186792 4.678631 7.130346 5.862632 6.989303 36 H 7.652953 6.363498 8.713507 7.599980 8.688426 37 H 6.464389 5.554508 7.561393 6.795592 7.703621 38 H 6.968959 5.271815 7.833432 6.363675 7.568379 39 H 8.755507 6.960777 9.645989 8.043845 9.328259 40 H 11.163680 10.244076 12.400865 11.576385 12.587995 41 H 11.171961 9.439426 12.108629 10.523134 11.812208 42 H 9.308303 8.609688 10.463406 9.845387 10.705477 43 H 2.910979 4.303178 4.240646 5.299812 5.271048 44 H 9.930146 8.420378 10.700608 9.310565 10.415741 45 H 1.084347 3.405603 2.133697 3.877244 3.386035 46 H 3.396070 1.083245 3.875514 2.146927 3.392772 47 H 2.148619 3.876435 1.084123 3.411740 2.158480 48 H 3.877285 2.150320 3.411667 1.084297 2.156813 31 32 33 34 35 31 C 0.000000 32 H 9.802640 0.000000 33 H 8.410305 3.319044 0.000000 34 H 9.965045 2.559126 1.782451 0.000000 35 H 8.238810 3.061494 4.279480 4.706615 0.000000 36 H 9.974072 2.503181 4.748542 4.518044 1.777068 37 H 9.017127 2.484439 4.908794 4.831532 1.774651 38 H 8.749531 4.040763 2.577378 3.508013 3.463447 39 H 10.487540 4.292013 4.537129 4.674488 3.434086 40 H 13.953425 4.539016 6.104251 4.659836 6.479889 41 H 12.965448 5.780139 6.590042 6.209123 5.484299 42 H 12.013790 4.682016 3.637871 2.535293 6.708352 43 H 6.612009 5.164745 4.634596 5.229311 5.932765 44 H 11.444498 6.874451 4.775984 5.189164 7.130554 45 H 4.586588 6.819831 6.004938 7.027815 6.637142 46 H 4.598235 5.603460 4.475995 5.955014 3.846426 47 H 2.675381 8.947745 7.797988 9.096357 8.142622 48 H 2.673426 8.076290 6.712609 8.316620 6.095827 36 37 38 39 40 36 H 0.000000 37 H 1.773345 0.000000 38 H 3.970412 4.808974 0.000000 39 H 3.069554 4.613010 2.419999 0.000000 40 H 5.008574 6.229414 5.983318 4.956389 0.000000 41 H 4.448518 6.218370 4.744059 2.500992 4.298883 42 H 6.197503 6.989410 4.571069 5.345186 4.147805 43 H 6.842642 5.653360 6.605710 8.278855 9.368881 44 H 7.159961 8.302512 3.754968 4.646728 6.606740 45 H 7.947637 6.657266 7.488432 9.255769 11.199427 46 H 5.554070 4.973704 4.348386 5.940238 9.485875 47 H 9.691199 8.463263 8.868284 10.705089 13.306594 48 H 7.860097 7.224668 6.455843 8.025618 11.918921 41 42 43 44 45 41 H 0.000000 42 H 6.110670 0.000000 43 H 10.435311 7.541516 0.000000 44 H 5.561145 4.173024 9.333885 0.000000 45 H 11.605435 9.335094 2.261789 10.380358 0.000000 46 H 8.420040 8.026601 4.775199 7.623157 4.297204 47 H 13.160626 11.293649 4.695314 11.649910 2.460304 48 H 10.472081 10.260659 6.319932 9.295344 4.961484 46 47 48 46 H 0.000000 47 H 4.959623 0.000000 48 H 2.482745 4.304867 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2901273 0.0616746 0.0597177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.0758951811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-100102.chk" B after Tr= -0.002530 0.008296 0.005589 Rot= 1.000000 -0.000420 -0.000175 0.000462 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 2423. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 2311 2049. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 821 244. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88230546 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 -0.000319875 -0.000016090 -0.000030816 2 9 -0.000466961 -0.000958407 0.000275903 3 9 0.000168441 -0.000044621 0.000079439 4 8 -0.000001865 -0.000821982 0.000442728 5 7 0.000397042 0.000438743 -0.000455923 6 7 0.000252153 0.000155719 0.000237962 7 7 0.000613765 -0.000583048 -0.000276702 8 7 -0.000581966 0.000292020 0.000326114 9 7 -0.000503138 -0.000108667 0.000051834 10 6 -0.000111484 0.000005830 0.000022105 11 6 0.000018288 0.000670655 -0.000748711 12 6 0.000847702 0.000247434 0.000087701 13 6 0.000011229 0.000340458 -0.000521893 14 6 0.000066804 0.000219205 0.000157054 15 6 0.000531460 -0.000093149 0.000049874 16 6 -0.000096158 0.000061388 -0.000391859 17 6 0.000358580 -0.000428160 0.000477947 18 6 -0.000336672 -0.000006532 -0.000591775 19 6 -0.000134397 -0.000010509 -0.000165962 20 6 -0.000220315 -0.000110373 0.000188602 21 6 0.000079464 0.001254784 -0.001143610 22 6 0.000013425 -0.000065057 0.000154832 23 6 -0.000075249 0.000108240 -0.000106242 24 6 -0.000006968 0.000133848 -0.000338928 25 6 -0.000464590 -0.001150312 0.001724720 26 6 -0.000281334 0.000164511 -0.000484536 27 6 -0.000287328 -0.000336721 0.000836098 28 6 -0.000240595 0.000153560 -0.000524666 29 6 0.000350718 -0.000117595 0.000569079 30 6 -0.000056020 -0.000038090 0.000013618 31 6 0.000971598 0.000185362 -0.000028346 32 1 -0.000540048 -0.000113014 0.000388607 33 1 0.000032751 0.000049068 -0.000231438 34 1 0.000437492 0.000346446 -0.000279933 35 1 0.000029678 0.000124115 0.000072383 36 1 -0.000124317 0.000040907 0.000019896 37 1 0.000085307 -0.000051856 -0.000004101 38 1 -0.000191171 0.000011312 0.000150125 39 1 0.000280638 0.000101018 0.000041129 40 1 0.000034300 0.000038171 -0.000104844 41 1 0.000002384 0.000018362 0.000139667 42 1 -0.000179251 0.000061265 -0.000135931 43 1 -0.000150473 0.000043858 -0.000111253 44 1 -0.000045887 -0.000082260 0.000175582 45 1 -0.000040828 -0.000078563 0.000050156 46 1 -0.000315891 -0.000088566 0.000028116 47 1 0.000075382 0.000064305 -0.000184103 48 1 0.000114180 -0.000027014 0.000100300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724720 RMS 0.000377148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002315337 RMS 0.000404904 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= -3.56D-05 DEPred=-1.60D-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 0.00710 Eigenvalues --- 0.01039 0.01099 0.01236 0.01454 0.01553 Eigenvalues --- 0.01576 0.01616 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 --- 0.02520 0.02565 0.02654 0.03855 0.04476 Eigenvalues --- 0.04774 0.05209 0.05429 0.05641 0.05706 Eigenvalues --- 0.05784 0.06400 0.07265 0.09058 0.12619 Eigenvalues --- 0.13496 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 0.16823 Eigenvalues --- 0.16879 0.18100 0.18937 0.21422 0.22045 Eigenvalues --- 0.22278 0.22496 0.23305 0.23636 0.23840 Eigenvalues --- 0.23868 0.24329 0.24629 0.24716 0.24853 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26287 0.27155 0.28997 0.29146 0.29318 Eigenvalues --- 0.29712 0.31247 0.32021 0.32731 0.34308 Eigenvalues --- 0.34453 0.34524 0.34572 0.34778 0.35199 Eigenvalues --- 0.35288 0.35366 0.35471 0.35482 0.35543 Eigenvalues --- 0.35607 0.35673 0.35745 0.35854 0.36004 Eigenvalues --- 0.36116 0.38048 0.39834 0.41865 0.42455 Eigenvalues --- 0.42776 0.43107 0.44718 0.45623 0.46060 Eigenvalues --- 0.46715 0.46897 0.47359 0.47382 0.47686 Eigenvalues --- 0.47754 0.48195 0.48510 0.49795 0.51999 Eigenvalues --- 0.52704 0.53103 0.55261 0.56398 0.60015 Eigenvalues --- 0.61275 0.65186 1.29319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.00286105D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.58702 0.36900 0.04398 Iteration 1 RMS(Cart)= 0.02240656 RMS(Int)= 0.00016999 Iteration 2 RMS(Cart)= 0.00035249 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29772 -0.00020 0.00105 -0.00173 -0.00067 3.29704 R2 3.24077 0.00008 0.00093 -0.00117 -0.00024 3.24053 R3 2.55352 0.00022 0.00088 -0.00106 -0.00019 2.55333 R4 2.53334 -0.00017 -0.00121 0.00156 0.00035 2.53369 R5 2.66048 -0.00085 -0.00090 0.00038 -0.00052 2.65996 R6 1.83931 0.00004 -0.00002 0.00007 0.00005 1.83936 R7 2.55044 -0.00098 -0.00004 -0.00078 -0.00082 2.54963 R8 2.74150 0.00026 -0.00068 0.00122 0.00054 2.74204 R9 2.53440 0.00055 0.00075 -0.00056 0.00019 2.53459 R10 2.45025 -0.00038 -0.00104 0.00120 0.00015 2.45040 R11 2.61069 -0.00079 -0.00041 -0.00018 -0.00059 2.61010 R12 2.49756 0.00046 0.00011 0.00021 0.00032 2.49788 R13 2.50116 -0.00109 -0.00114 0.00071 -0.00043 2.50074 R14 2.56285 -0.00070 -0.00042 -0.00006 -0.00047 2.56238 R15 2.18880 -0.00049 -0.00024 0.00017 -0.00007 2.18873 R16 2.94215 -0.00107 0.00044 -0.00237 -0.00193 2.94022 R17 2.92457 0.00048 0.00058 -0.00050 0.00008 2.92465 R18 2.89543 0.00028 -0.00020 0.00065 0.00045 2.89589 R19 2.89363 -0.00040 -0.00014 -0.00034 -0.00048 2.89315 R20 2.84936 -0.00029 -0.00015 -0.00027 -0.00043 2.84893 R21 2.06797 0.00064 0.00067 -0.00031 0.00036 2.06834 R22 2.06491 0.00002 0.00010 -0.00010 0.00000 2.06491 R23 2.05969 -0.00052 -0.00013 -0.00024 -0.00037 2.05931 R24 2.63330 0.00073 -0.00032 0.00106 0.00074 2.63404 R25 2.63844 -0.00064 -0.00023 -0.00022 -0.00046 2.63798 R26 2.06077 0.00001 -0.00018 0.00032 0.00014 2.06092 R27 2.06397 0.00010 0.00014 -0.00011 0.00003 2.06400 R28 2.06343 0.00008 0.00004 0.00004 0.00008 2.06351 R29 2.61509 0.00015 -0.00016 0.00038 0.00022 2.61531 R30 2.63039 0.00006 -0.00021 0.00034 0.00012 2.63051 R31 2.04749 0.00018 0.00015 -0.00004 0.00011 2.04760 R32 2.58546 0.00022 -0.00014 0.00039 0.00026 2.58571 R33 2.78789 -0.00026 -0.00003 -0.00032 -0.00034 2.78755 R34 2.62078 -0.00034 0.00015 -0.00054 -0.00039 2.62039 R35 2.04623 -0.00011 -0.00007 -0.00004 -0.00011 2.04613 R36 2.61869 -0.00043 0.00007 -0.00050 -0.00043 2.61826 R37 2.04729 -0.00013 -0.00002 -0.00013 -0.00015 2.04713 R38 2.04325 -0.00008 0.00006 -0.00019 -0.00013 2.04312 R39 2.04119 -0.00018 -0.00012 -0.00006 -0.00018 2.04102 R40 2.64897 -0.00036 -0.00053 0.00039 -0.00014 2.64883 R41 2.64905 -0.00100 -0.00028 -0.00059 -0.00088 2.64817 R42 2.04214 -0.00017 -0.00005 -0.00017 -0.00022 2.04192 R43 2.61850 0.00022 -0.00008 0.00033 0.00024 2.61875 R44 2.04912 0.00008 0.00026 -0.00027 -0.00001 2.04911 R45 2.61988 0.00043 -0.00000 0.00040 0.00040 2.62028 R46 2.04704 0.00024 0.00016 0.00009 0.00025 2.04729 R47 2.64716 -0.00066 -0.00029 -0.00023 -0.00052 2.64664 R48 2.04870 -0.00004 0.00007 -0.00015 -0.00008 2.04862 R49 2.64481 -0.00032 -0.00024 0.00004 -0.00021 2.64460 R50 2.04902 -0.00010 0.00008 -0.00024 -0.00016 2.04886 R51 2.71636 0.00042 0.00031 0.00003 0.00034 2.71670 A1 1.56179 -0.00035 -0.00054 0.00023 -0.00031 1.56148 A2 1.87812 -0.00043 0.00038 -0.00173 -0.00135 1.87677 A3 2.09756 0.00027 -0.00025 0.00067 0.00042 2.09799 A4 1.91368 -0.00015 -0.00045 0.00039 -0.00006 1.91361 A5 2.26374 -0.00012 0.00076 -0.00129 -0.00053 2.26320 A6 1.95020 -0.00006 0.00071 -0.00129 -0.00058 1.94962 A7 1.79539 -0.00090 0.00009 -0.00187 -0.00178 1.79361 A8 1.79505 -0.00116 0.00035 -0.00315 -0.00280 1.79225 A9 1.87347 0.00033 0.00099 -0.00353 -0.00254 1.87094 A10 1.90422 -0.00065 -0.00029 -0.00175 -0.00204 1.90218 A11 1.92990 -0.00043 -0.00120 0.00033 -0.00087 1.92904 A12 1.91965 -0.00011 0.00024 0.00047 0.00070 1.92035 A13 1.91228 -0.00070 -0.00227 0.00313 0.00086 1.91313 A14 1.92370 0.00153 0.00249 0.00120 0.00369 1.92739 A15 1.94223 -0.00010 -0.00089 0.00063 -0.00026 1.94198 A16 1.94954 0.00003 0.00019 -0.00099 -0.00080 1.94874 A17 1.85752 -0.00005 -0.00062 0.00105 0.00043 1.85795 A18 1.92181 -0.00005 -0.00021 -0.00025 -0.00046 1.92135 A19 1.90970 0.00011 0.00093 -0.00029 0.00064 1.91033 A20 1.88062 0.00008 0.00067 -0.00013 0.00054 1.88117 A21 1.92678 0.00053 0.00095 -0.00054 0.00041 1.92719 A22 1.89850 -0.00001 -0.00005 0.00032 0.00028 1.89878 A23 1.87803 -0.00035 0.00051 -0.00126 -0.00075 1.87728 A24 1.89652 -0.00040 -0.00167 0.00124 -0.00043 1.89609 A25 1.95220 0.00018 0.00036 0.00025 0.00062 1.95282 A26 1.91116 0.00004 -0.00009 -0.00003 -0.00012 1.91104 A27 2.13054 0.00232 0.00148 0.00107 0.00256 2.13310 A28 2.11730 -0.00200 -0.00139 -0.00075 -0.00214 2.11516 A29 2.03532 -0.00032 -0.00008 -0.00032 -0.00040 2.03492 A30 1.91940 -0.00021 -0.00180 0.00192 0.00012 1.91952 A31 1.92946 -0.00009 -0.00004 -0.00011 -0.00015 1.92931 A32 1.91797 0.00008 0.00040 -0.00029 0.00011 1.91808 A33 1.90254 0.00012 0.00065 -0.00073 -0.00008 1.90246 A34 1.89910 0.00005 0.00034 -0.00046 -0.00012 1.89898 A35 1.89488 0.00005 0.00047 -0.00036 0.00011 1.89500 A36 1.98797 0.00038 -0.00007 0.00074 0.00066 1.98863 A37 2.11325 -0.00004 0.00070 -0.00109 -0.00038 2.11287 A38 2.18194 -0.00035 -0.00062 0.00034 -0.00028 2.18166 A39 2.07389 0.00102 0.00021 0.00118 0.00140 2.07528 A40 2.04881 -0.00082 -0.00018 -0.00097 -0.00115 2.04766 A41 2.16041 -0.00019 -0.00000 -0.00020 -0.00020 2.16021 A42 2.12724 0.00033 0.00002 0.00045 0.00047 2.12771 A43 2.06419 -0.00040 -0.00164 0.00160 -0.00003 2.06416 A44 2.09172 0.00007 0.00162 -0.00206 -0.00043 2.09129 A45 2.00343 0.00003 -0.00028 0.00044 0.00017 2.00360 A46 2.07810 -0.00049 -0.00077 0.00016 -0.00061 2.07749 A47 2.20164 0.00046 0.00105 -0.00062 0.00043 2.20207 A48 2.04169 0.00021 0.00041 -0.00019 0.00022 2.04191 A49 2.11454 -0.00006 0.00020 -0.00034 -0.00014 2.11440 A50 2.12695 -0.00015 -0.00061 0.00053 -0.00008 2.12687 A51 2.06671 0.00007 0.00041 -0.00052 -0.00011 2.06660 A52 2.12457 -0.00000 0.00046 -0.00057 -0.00011 2.12446 A53 2.09191 -0.00007 -0.00087 0.00109 0.00022 2.09213 A54 1.92290 0.00089 0.00015 0.00160 0.00175 1.92465 A55 2.13951 -0.00026 -0.00013 -0.00018 -0.00030 2.13920 A56 2.22073 -0.00062 -0.00000 -0.00145 -0.00145 2.21928 A57 1.92136 0.00001 0.00018 -0.00014 0.00005 1.92141 A58 2.10978 -0.00004 0.00061 -0.00103 -0.00042 2.10936 A59 2.25202 0.00003 -0.00080 0.00117 0.00037 2.25238 A60 2.06679 -0.00001 0.00029 -0.00037 -0.00009 2.06670 A61 2.08140 0.00012 0.00047 -0.00041 0.00006 2.08145 A62 2.13499 -0.00011 -0.00075 0.00079 0.00003 2.13503 A63 2.11584 0.00056 0.00070 0.00009 0.00079 2.11663 A64 2.08689 -0.00043 -0.00078 0.00029 -0.00049 2.08640 A65 2.08046 -0.00013 0.00008 -0.00039 -0.00030 2.08015 A66 1.99758 0.00132 -0.00010 0.00296 0.00286 2.00044 A67 2.12606 -0.00057 0.00018 -0.00141 -0.00123 2.12483 A68 2.15953 -0.00075 -0.00008 -0.00155 -0.00163 2.15790 A69 2.10579 0.00014 0.00003 0.00019 0.00023 2.10602 A70 2.10041 -0.00012 -0.00048 0.00042 -0.00006 2.10035 A71 2.07692 -0.00002 0.00044 -0.00062 -0.00017 2.07675 A72 2.10604 -0.00006 -0.00053 0.00061 0.00008 2.10611 A73 2.07812 -0.00019 -0.00104 0.00089 -0.00014 2.07797 A74 2.09903 0.00025 0.00157 -0.00150 0.00007 2.09909 A75 2.08601 0.00018 0.00044 -0.00028 0.00016 2.08617 A76 2.10171 0.00012 0.00065 -0.00050 0.00015 2.10186 A77 2.09545 -0.00030 -0.00109 0.00078 -0.00031 2.09514 A78 2.08566 0.00035 0.00090 -0.00057 0.00033 2.08599 A79 2.10321 -0.00005 0.00021 -0.00029 -0.00009 2.10312 A80 2.09431 -0.00030 -0.00110 0.00086 -0.00024 2.09407 A81 2.10239 -0.00048 -0.00092 0.00043 -0.00049 2.10190 A82 2.09025 0.00011 0.00015 0.00002 0.00018 2.09043 A83 2.09054 0.00037 0.00077 -0.00045 0.00031 2.09085 A84 3.13786 0.00035 0.00227 0.00393 0.00620 3.14406 A85 3.14085 0.00005 0.00057 0.00001 0.00058 3.14143 D1 0.00667 -0.00001 -0.00097 0.00140 0.00043 0.00710 D2 -3.14157 0.00005 0.00133 -0.00001 0.00132 -3.14025 D3 -0.00622 -0.00000 0.00119 -0.00232 -0.00113 -0.00735 D4 3.12740 -0.00003 0.00033 -0.00138 -0.00105 3.12634 D5 -2.89133 -0.00023 0.00203 -0.00258 -0.00054 -2.89187 D6 -0.81175 -0.00053 0.00272 -0.00499 -0.00226 -0.81401 D7 1.30672 0.00067 0.00486 -0.00442 0.00045 1.30717 D8 3.03040 -0.00002 -0.00043 0.00072 0.00029 3.03069 D9 0.01325 0.00002 -0.00093 0.00256 0.00163 0.01488 D10 -1.02923 0.00025 -0.00068 0.00479 0.00411 -1.02512 D11 1.05021 0.00007 -0.00218 0.00618 0.00400 1.05421 D12 3.11913 -0.00008 -0.00203 0.00562 0.00359 3.12271 D13 1.95984 0.00020 -0.00019 0.00272 0.00253 1.96237 D14 -2.24391 0.00003 -0.00170 0.00411 0.00241 -2.24149 D15 -0.17499 -0.00013 -0.00155 0.00355 0.00200 -0.17299 D16 -0.01910 -0.00004 0.00114 -0.00307 -0.00193 -0.02103 D17 3.13227 -0.00009 -0.00118 0.00002 -0.00116 3.13112 D18 -3.02079 -0.00003 0.00070 -0.00121 -0.00052 -3.02130 D19 0.13059 -0.00008 -0.00163 0.00188 0.00025 0.13085 D20 -0.00506 0.00003 0.00044 -0.00004 0.00040 -0.00466 D21 -3.13971 -0.00004 -0.00197 0.00144 -0.00053 -3.14023 D22 0.00007 -0.00003 0.00052 -0.00186 -0.00134 -0.00126 D23 -3.13498 0.00000 -0.00000 0.00019 0.00019 -3.13479 D24 -0.00343 -0.00002 0.00042 -0.00131 -0.00089 -0.00432 D25 3.13312 -0.00002 -0.00003 -0.00054 -0.00057 3.13256 D26 0.01572 0.00002 -0.00081 0.00206 0.00125 0.01697 D27 -3.13623 0.00007 0.00165 -0.00120 0.00044 -3.13578 D28 -0.00756 0.00000 0.00023 -0.00042 -0.00019 -0.00775 D29 3.13919 0.00000 0.00069 -0.00121 -0.00053 3.13866 D30 -0.93154 0.00009 -0.00370 0.01158 0.00787 -0.92367 D31 1.22422 -0.00002 -0.00448 0.01099 0.00651 1.23073 D32 -3.01078 0.00005 -0.00395 0.01094 0.00699 -3.00379 D33 -3.00119 0.00074 -0.00406 0.01547 0.01141 -2.98978 D34 -0.84542 0.00063 -0.00485 0.01488 0.01004 -0.83538 D35 1.20276 0.00070 -0.00431 0.01483 0.01052 1.21328 D36 1.16484 -0.00063 -0.00585 0.01167 0.00582 1.17066 D37 -2.96258 -0.00075 -0.00663 0.01108 0.00445 -2.95813 D38 -0.91440 -0.00068 -0.00610 0.01103 0.00493 -0.90947 D39 1.27779 0.00020 -0.00017 0.02676 0.02659 1.30438 D40 -0.80285 0.00014 0.00036 0.02592 0.02628 -0.77657 D41 -2.91475 0.00024 0.00136 0.02496 0.02632 -2.88843 D42 -2.95475 0.00015 0.00100 0.02172 0.02272 -2.93203 D43 1.24779 0.00009 0.00152 0.02089 0.02241 1.27021 D44 -0.86411 0.00019 0.00253 0.01993 0.02246 -0.84165 D45 -0.84445 0.00019 -0.00006 0.02671 0.02664 -0.81780 D46 -2.92508 0.00013 0.00046 0.02587 0.02633 -2.89875 D47 1.24619 0.00023 0.00146 0.02491 0.02638 1.27257 D48 -3.01613 -0.00069 -0.02486 -0.00694 -0.03180 -3.04793 D49 0.11834 -0.00039 -0.01987 -0.00753 -0.02740 0.09095 D50 1.20549 -0.00040 -0.02396 -0.00474 -0.02870 1.17679 D51 -1.94322 -0.00010 -0.01897 -0.00533 -0.02429 -1.96752 D52 -0.90922 -0.00079 -0.02437 -0.00812 -0.03249 -0.94171 D53 2.22525 -0.00049 -0.01938 -0.00870 -0.02809 2.19716 D54 1.11148 -0.00002 0.00301 -0.00740 -0.00440 1.10708 D55 -0.99025 0.00001 0.00338 -0.00766 -0.00428 -0.99453 D56 -3.08153 -0.00004 0.00256 -0.00696 -0.00440 -3.08593 D57 -1.06001 0.00005 0.00354 -0.00640 -0.00286 -1.06287 D58 3.12145 0.00009 0.00392 -0.00666 -0.00274 3.11871 D59 1.03016 0.00003 0.00310 -0.00596 -0.00286 1.02730 D60 -3.12391 -0.00008 0.00228 -0.00591 -0.00363 -3.12754 D61 1.05755 -0.00004 0.00266 -0.00617 -0.00351 1.05404 D62 -1.03373 -0.00010 0.00184 -0.00547 -0.00363 -1.03736 D63 1.86705 0.00001 -0.00025 -0.00059 -0.00083 1.86621 D64 -1.28197 0.00008 0.00233 -0.00216 0.00016 -1.28180 D65 -2.24887 -0.00014 -0.00141 -0.00066 -0.00207 -2.25094 D66 0.88531 -0.00006 0.00117 -0.00224 -0.00107 0.88424 D67 -0.16717 0.00001 0.00000 -0.00124 -0.00124 -0.16840 D68 2.96701 0.00008 0.00257 -0.00281 -0.00024 2.96677 D69 0.00908 -0.00034 -0.00132 -0.00138 -0.00271 0.00637 D70 3.13697 0.00008 0.00231 -0.00090 0.00141 3.13838 D71 -3.12571 -0.00063 -0.00609 -0.00082 -0.00691 -3.13262 D72 0.00218 -0.00020 -0.00246 -0.00034 -0.00280 -0.00061 D73 -3.13977 -0.00005 -0.00221 0.00148 -0.00073 -3.14050 D74 0.01137 -0.00018 -0.00377 0.00217 -0.00160 0.00976 D75 -0.00493 0.00024 0.00251 0.00093 0.00344 -0.00148 D76 -3.13698 0.00012 0.00096 0.00162 0.00258 -3.13440 D77 3.12994 0.00046 0.00438 0.00012 0.00450 3.13443 D78 -0.00866 0.00036 0.00354 -0.00012 0.00342 -0.00523 D79 0.00186 0.00003 0.00080 -0.00037 0.00043 0.00229 D80 -3.13673 -0.00007 -0.00004 -0.00061 -0.00065 -3.13738 D81 0.00353 -0.00012 -0.00096 -0.00079 -0.00175 0.00178 D82 -3.13781 -0.00010 -0.00134 0.00025 -0.00109 -3.13890 D83 3.13543 0.00001 0.00060 -0.00147 -0.00087 3.13456 D84 -0.00591 0.00002 0.00023 -0.00043 -0.00020 -0.00612 D85 0.00491 0.00002 -0.00123 0.00287 0.00163 0.00654 D86 -3.12787 0.00005 -0.00029 0.00184 0.00155 -3.12632 D87 3.13942 -0.00002 -0.00067 0.00065 -0.00003 3.13939 D88 0.00664 0.00002 0.00027 -0.00038 -0.00011 0.00653 D89 -2.95115 -0.00001 0.00061 -0.00169 -0.00107 -2.95223 D90 0.19101 -0.00004 0.00080 -0.00246 -0.00165 0.18935 D91 0.19779 0.00002 0.00003 0.00062 0.00065 0.19844 D92 -2.94323 0.00000 0.00022 -0.00015 0.00006 -2.94317 D93 -3.14141 -0.00004 -0.00021 -0.00047 -0.00068 3.14110 D94 -0.00342 0.00011 0.00093 0.00053 0.00146 -0.00196 D95 -0.00284 0.00006 0.00063 -0.00023 0.00040 -0.00244 D96 3.13515 0.00021 0.00177 0.00077 0.00254 3.13769 D97 3.13880 0.00008 0.00031 0.00104 0.00134 3.14014 D98 0.00084 -0.00007 -0.00084 0.00002 -0.00082 0.00002 D99 -0.00304 0.00007 0.00067 0.00002 0.00069 -0.00235 D100 -3.14100 -0.00008 -0.00048 -0.00099 -0.00147 3.14072 D101 -3.13327 -0.00001 0.00043 -0.00081 -0.00038 -3.13365 D102 0.02076 0.00001 0.00090 -0.00105 -0.00015 0.02061 D103 0.00775 0.00001 0.00024 -0.00005 0.00019 0.00795 D104 -3.12140 0.00004 0.00071 -0.00028 0.00043 -3.12097 D105 3.13521 0.00001 -0.00049 0.00080 0.00031 3.13552 D106 -0.00304 -0.00001 -0.00073 0.00090 0.00017 -0.00287 D107 -0.00582 -0.00002 -0.00030 0.00004 -0.00026 -0.00608 D108 3.13911 -0.00003 -0.00054 0.00015 -0.00039 3.13871 D109 -0.00454 -0.00000 0.00003 -0.00009 -0.00006 -0.00460 D110 -3.13970 0.00001 0.00009 0.00004 0.00013 -3.13957 D111 3.12478 -0.00002 -0.00044 0.00015 -0.00029 3.12449 D112 -0.01038 -0.00001 -0.00038 0.00028 -0.00010 -0.01048 D113 0.00072 0.00001 0.00009 0.00009 0.00018 0.00091 D114 -3.13864 -0.00001 0.00003 -0.00014 -0.00012 -3.13876 D115 3.13894 0.00002 0.00033 -0.00001 0.00032 3.13926 D116 -0.00043 0.00001 0.00027 -0.00025 0.00002 -0.00041 D117 -0.00066 -0.00001 -0.00024 0.00022 -0.00002 -0.00068 D118 -3.13945 0.00001 -0.00024 0.00051 0.00028 -3.13917 D119 3.13452 -0.00001 -0.00030 0.00009 -0.00021 3.13431 D120 -0.00427 -0.00000 -0.00030 0.00039 0.00009 -0.00418 D121 0.00257 0.00000 0.00018 -0.00022 -0.00004 0.00252 D122 3.14135 -0.00001 0.00018 -0.00052 -0.00034 3.14101 D123 -3.14124 0.00002 0.00025 0.00001 0.00026 -3.14098 D124 -0.00246 0.00000 0.00024 -0.00028 -0.00004 -0.00250 Item Value Threshold Converged? Maximum Force 0.002315 0.000002 NO RMS Force 0.000405 0.000001 NO Maximum Displacement 0.146053 0.000006 NO RMS Displacement 0.022385 0.000004 NO Predicted change in Energy=-1.012819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758630 -1.548573 2.608429 2 9 0 -3.548127 -0.923101 1.741261 3 9 0 -6.948342 -0.969437 -1.472029 4 8 0 -0.785717 0.296953 -1.238418 5 7 0 -2.207779 2.001136 0.774223 6 7 0 1.572144 -1.034818 0.234446 7 7 0 -2.015832 2.739536 -0.338555 8 7 0 -3.845353 3.449772 0.769338 9 7 0 8.707602 0.776688 -1.716473 10 6 0 -1.504846 -0.181015 -0.126794 11 6 0 -0.865266 -1.537987 0.285981 12 6 0 -1.378531 0.838393 1.030833 13 6 0 -2.977548 -0.396306 -0.491703 14 6 0 -0.780894 -2.497043 -0.904408 15 6 0 0.500659 -1.346894 0.894713 16 6 0 -3.932354 -0.760946 0.456068 17 6 0 -3.429214 -0.231204 -1.802214 18 6 0 2.671467 -0.931259 1.064203 19 6 0 -5.270223 -0.960012 0.163090 20 6 0 -4.763539 -0.421609 -2.150069 21 6 0 -3.307879 2.426090 1.413082 22 6 0 2.416723 -1.171393 2.386960 23 6 0 -5.658652 -0.783267 -1.156262 24 6 0 3.977951 -0.573476 0.480219 25 6 0 -3.020768 3.597200 -0.296930 26 6 0 5.160332 -0.672981 1.226433 27 6 0 4.042531 -0.125032 -0.845872 28 6 0 6.379890 -0.324589 0.668137 29 6 0 5.257231 0.224329 -1.416035 30 6 0 6.428888 0.125907 -0.657067 31 6 0 7.691617 0.485878 -1.242451 32 1 0 -1.516539 -1.966742 1.054083 33 1 0 -0.336149 1.158298 1.102250 34 1 0 -1.694427 0.412960 1.983070 35 1 0 -0.122198 -2.084433 -1.669429 36 1 0 -1.770645 -2.659014 -1.336967 37 1 0 -0.381942 -3.459827 -0.578426 38 1 0 -1.021375 1.233559 -1.359412 39 1 0 -2.708378 0.045543 -2.562396 40 1 0 -5.976912 -1.239294 0.934431 41 1 0 -5.110311 -0.295054 -3.168530 42 1 0 -3.661430 1.971835 2.328280 43 1 0 3.094952 -1.141115 3.226971 44 1 0 -3.155954 4.351909 -1.058309 45 1 0 5.134483 -1.035894 2.247912 46 1 0 3.127757 -0.051466 -1.421617 47 1 0 7.292216 -0.404829 1.248186 48 1 0 5.303652 0.573440 -2.441453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437494 0.000000 3 F 8.739734 4.678551 0.000000 4 O 4.537533 4.242397 6.295734 0.000000 5 N 4.976377 3.358997 6.028507 2.996201 0.000000 6 N 2.561551 5.338553 8.689937 3.082605 4.878134 7 N 5.896629 4.482017 6.274623 2.879088 1.349205 8 N 7.040054 4.489431 5.846509 4.830395 2.186370 9 N 9.343328 12.847105 15.754913 9.517447 11.262698 10 C 3.804600 2.866238 5.662413 1.407589 2.463277 11 C 2.833886 3.113466 6.357489 2.386866 3.816558 12 C 3.571256 2.883525 6.368309 2.407090 1.451025 13 C 4.989746 2.364149 4.129978 2.417088 2.818305 14 C 3.950918 4.139377 6.379121 2.813895 5.008735 15 C 1.744720 4.157994 7.825060 2.984501 4.308070 16 C 5.220952 1.351164 3.585696 3.727165 3.271770 17 C 6.223123 3.612351 3.610855 2.754068 3.621225 18 C 2.534691 6.256343 9.948601 4.331592 5.700007 19 C 6.532469 2.336151 2.343029 4.863639 4.303539 20 C 7.376158 4.107454 2.352280 4.143731 4.577455 21 C 5.810619 3.373796 5.753819 4.233789 1.341247 22 C 1.714814 6.004832 10.130994 5.055199 5.835399 23 C 7.479311 3.587409 1.340772 4.991905 4.836134 24 C 3.980467 7.638999 11.106392 5.138472 6.706588 25 C 7.014552 4.986527 6.136846 4.095544 2.087041 26 C 4.695909 8.727249 12.409254 6.509360 7.851399 27 C 4.974200 8.059048 11.041032 4.862524 6.797917 28 C 6.071362 10.003766 13.514360 7.440914 8.897658 29 C 6.291018 9.424408 12.263941 6.045995 7.980016 30 C 6.754197 10.314709 13.446718 7.240011 8.953049 31 C 8.187465 11.714078 14.713907 8.479441 10.215725 32 H 2.786979 2.385110 6.072919 3.303631 4.037350 33 H 3.285463 3.880382 7.407784 2.534315 2.078696 34 H 3.202527 2.297767 6.438350 3.349208 2.060860 35 H 4.400349 4.971769 6.919424 2.509388 5.197399 36 H 4.816270 3.955797 5.448070 3.117297 5.134707 37 H 3.887137 4.673399 7.079420 3.835625 5.914851 38 H 5.162599 4.544209 6.324146 0.973346 2.559127 39 H 6.426412 4.490536 4.494039 2.347924 3.899740 40 H 6.947334 2.578750 2.609128 5.833510 4.973170 41 H 8.330007 5.190463 2.590611 4.772621 5.407632 42 H 5.657622 2.956025 5.822132 4.878144 2.128157 43 H 2.450922 6.810681 11.089537 6.088295 6.633903 44 H 7.973996 5.984740 6.547526 4.700332 3.127833 45 H 4.420509 8.698111 12.642668 6.998553 8.081097 46 H 4.908703 7.438479 10.117954 3.933222 6.123956 47 H 6.770979 10.863920 14.509026 8.481079 9.811382 48 H 7.117687 9.903976 12.386752 6.213225 8.294606 6 7 8 9 10 6 N 0.000000 7 N 5.239051 0.000000 8 N 7.053150 2.253665 0.000000 9 N 7.615931 10.988333 13.072922 0.000000 10 C 3.213617 2.972469 4.411761 10.379709 0.000000 11 C 2.489337 4.473372 5.830291 10.050241 1.555898 12 C 3.584638 2.428111 3.601789 10.453783 1.547659 13 C 4.651310 3.283574 4.139519 11.807570 1.532437 14 C 2.995309 5.409901 6.896154 10.070170 2.548092 15 C 1.296697 4.955057 6.473912 8.870276 2.534719 16 C 5.515761 4.069135 4.223251 12.917149 2.562976 17 C 5.459611 3.600728 4.509505 12.178895 2.552008 18 C 1.381207 6.116637 7.858073 6.861790 4.407145 19 C 6.843148 4.952713 4.673755 14.210154 3.856026 20 C 6.797266 4.563367 4.934936 13.531281 3.843256 21 C 6.097679 2.199060 1.323332 12.525430 3.524080 22 C 2.316308 6.509328 7.948928 7.759404 4.762196 23 C 7.367615 5.133120 4.991453 14.461554 4.321645 24 C 2.461940 6.897237 8.801942 5.386836 5.530239 25 C 6.544677 1.321823 1.355951 12.145989 4.074540 26 C 3.740329 8.098877 9.915059 4.831703 6.818933 27 C 2.845630 6.720632 8.809474 4.830521 5.594068 28 C 4.879235 8.993912 10.900075 3.509618 7.926007 29 C 4.229588 7.770759 9.901332 3.507195 6.895806 30 C 5.072479 8.845666 10.892324 2.595842 7.957356 31 C 6.476241 10.006527 12.080299 1.158228 9.287861 32 H 3.328701 4.933334 5.902802 10.942369 2.140894 33 H 3.033879 2.719847 4.204306 9.480520 2.161055 34 H 3.977968 3.302454 3.914313 11.046317 2.200062 35 H 2.756306 5.350491 7.101893 9.281896 2.813261 36 H 4.035045 5.495570 6.786619 11.033664 2.770496 37 H 3.218676 6.415547 7.845650 10.092720 3.495066 38 H 3.796347 2.073418 4.173491 9.746240 1.937553 39 H 5.226124 3.561276 4.897135 11.470604 2.726165 40 H 7.584196 5.756887 5.153459 15.057438 4.716517 41 H 7.535429 5.176224 5.579484 13.935272 4.718532 42 H 6.388615 3.226355 2.156020 13.068334 3.913184 43 H 3.359382 7.341155 8.676637 7.721233 5.773012 44 H 7.283059 2.101825 2.151608 12.408035 4.913377 45 H 4.091981 8.489446 10.146173 5.636398 7.102868 46 H 2.475775 5.951406 8.104518 5.648668 4.811898 47 H 5.843268 9.952112 11.795451 3.491204 8.906680 48 H 4.865294 7.917639 10.113692 3.486227 7.230663 11 12 13 14 15 11 C 0.000000 12 C 2.542721 0.000000 13 C 2.523879 2.529714 0.000000 14 C 1.530991 3.902238 3.067362 0.000000 15 C 1.507588 2.885371 3.863120 2.490393 0.000000 16 C 3.168557 3.067613 1.393875 3.846638 4.493033 17 C 3.555569 3.657252 1.395958 3.599122 4.895108 18 C 3.671815 4.419872 5.883740 4.271523 2.216729 19 C 4.444413 4.374072 2.450077 4.863753 5.829926 20 C 4.730452 4.812902 2.437331 4.660532 6.151312 21 C 4.790680 2.527702 3.421000 5.999470 5.386007 22 C 3.914071 4.503585 6.163248 4.776527 2.434934 23 C 5.062234 5.072731 2.789210 5.176193 6.516232 24 C 4.942141 5.566727 7.025311 5.316381 3.586298 25 C 5.599654 3.474322 3.998487 6.521186 6.185833 26 C 6.159588 6.714108 8.321877 6.570073 4.719825 27 C 5.231062 5.817054 7.034240 5.375434 4.131275 28 C 7.355995 7.853482 9.429317 7.646521 5.971750 29 C 6.594512 7.099126 8.309704 6.642785 5.516637 30 C 7.540727 8.019503 9.422372 7.676067 6.302465 31 C 8.924819 9.357333 10.731867 8.988634 7.722461 32 H 1.094517 2.808624 2.643912 2.158258 2.116294 33 H 2.866394 1.092703 3.454630 4.193566 2.649398 34 H 2.715476 1.089742 2.902725 4.200022 3.016623 35 H 2.162032 4.172852 3.519920 1.090590 2.739842 36 H 2.170340 4.241708 2.700173 1.092222 3.443962 37 H 2.162006 4.696551 4.016199 1.091961 2.722793 38 H 3.226942 2.448875 2.689980 3.765933 3.749187 39 H 3.744046 3.912595 2.134351 3.595673 4.918170 40 H 5.161263 5.046899 3.426466 5.653482 6.478587 41 H 5.612391 5.731102 3.424081 5.358997 7.007089 42 H 4.930352 2.860015 3.745409 6.222430 5.512900 43 H 4.948763 5.362231 7.159507 5.824862 3.494586 44 H 6.461056 4.457414 4.785229 7.250706 7.047089 45 H 6.332319 6.885752 8.586013 6.860304 4.837375 46 H 4.590193 5.207014 6.185338 4.639602 3.734322 47 H 8.291827 8.762117 10.416110 8.613137 6.865688 48 H 7.067714 7.535154 8.562722 6.986564 6.155195 16 17 18 19 20 16 C 0.000000 17 C 2.373524 0.000000 18 C 6.633950 6.776779 0.000000 19 C 1.383965 2.789784 7.992701 0.000000 20 C 2.756442 1.392007 8.116071 2.428438 0.000000 21 C 3.385711 4.173015 6.866301 4.108401 4.787941 22 C 6.648879 7.253145 1.368301 8.004962 8.526604 23 C 2.362247 2.385880 8.622253 1.386652 1.385524 24 C 7.912563 7.758398 1.475109 9.261679 9.129903 25 C 4.515687 4.133931 7.400079 5.102926 4.756281 26 C 9.125686 9.118562 2.507484 10.488545 10.485570 27 C 8.105444 7.533447 2.485599 9.404392 8.907062 28 C 10.323650 10.115823 3.778534 11.678355 11.494682 29 C 9.429953 8.706950 3.764724 10.710911 10.068361 30 C 10.458533 9.930814 4.265980 11.777991 11.304834 31 C 11.813393 11.157976 5.703581 13.117754 12.521112 32 H 2.765452 3.850824 4.314131 3.987169 4.816330 33 H 4.127195 4.464714 3.662438 5.451087 5.716246 34 H 2.952643 4.213407 4.659643 4.240719 5.215246 35 H 4.559237 3.793210 4.075183 5.578943 4.953589 36 H 3.389783 2.976839 5.336957 4.169392 3.824204 37 H 4.578162 4.605163 4.291292 5.540236 5.558708 38 H 3.968352 2.852944 4.919088 5.018215 4.167555 39 H 3.355543 1.083545 6.561181 3.873302 2.147541 40 H 2.153571 3.872498 8.654836 1.082763 3.413946 41 H 3.839577 2.167253 8.881264 3.401092 1.083295 42 H 3.323653 4.687033 7.080356 3.983967 5.196040 43 H 7.563429 8.287664 2.213808 8.910462 9.549144 44 H 5.388638 4.651127 8.147132 5.846234 5.153905 45 H 9.246288 9.507258 2.734696 10.611793 10.848522 46 H 7.339907 6.570466 2.676105 8.594348 7.933486 47 H 11.258118 11.148279 4.654277 12.621431 12.525560 48 H 9.771388 8.793124 4.634883 10.997362 10.120443 21 22 23 24 25 21 C 0.000000 22 C 6.830914 0.000000 23 C 4.735782 8.827046 0.000000 24 C 7.934163 2.535863 9.776819 0.000000 25 C 2.092384 7.714211 5.185111 8.184165 0.000000 26 C 9.019406 3.020370 11.078800 1.401700 9.353367 27 C 8.101828 3.766873 9.728440 1.401353 8.002908 28 C 10.098220 4.402059 12.184634 2.422100 10.231528 29 C 9.285083 4.947657 10.965365 2.422568 9.008548 30 C 10.216701 5.200631 12.131958 2.790994 10.073508 31 C 11.480644 6.613901 13.410736 4.228610 11.195067 32 H 4.757599 4.228439 4.841831 5.697361 5.919915 33 H 3.245780 3.828348 6.099146 4.690141 3.887560 34 H 2.642121 4.424348 5.196290 5.950419 4.134847 35 H 6.324179 4.871761 5.710402 4.869825 6.524294 36 H 5.981985 5.797819 4.320611 6.379498 6.464109 37 H 6.868131 4.675785 5.944875 5.334830 7.539514 38 H 3.786417 5.624910 5.060948 5.625199 3.273109 39 H 4.672347 7.227982 3.371684 7.372088 4.224239 40 H 4.559374 8.518660 2.163388 9.987438 5.800579 41 H 5.625348 9.396152 2.142020 9.797315 5.268958 42 H 1.081172 6.843046 4.870473 8.261603 3.153408 43 H 7.550589 1.080060 9.796242 2.940501 8.501267 44 H 3.136819 8.569216 5.713416 8.804492 1.080536 45 H 9.162737 2.724686 11.320069 2.162438 9.718534 46 H 7.455951 4.032998 8.820823 2.147628 7.237544 47 H 10.972843 5.065062 13.177615 3.406254 11.169658 48 H 9.615000 5.890024 11.120453 3.407208 9.112523 26 27 28 29 30 26 C 0.000000 27 C 2.417473 0.000000 28 C 1.385782 2.792005 0.000000 29 C 2.792345 1.386592 2.430113 0.000000 30 C 2.407286 2.406931 1.400540 1.399464 0.000000 31 C 3.720987 3.721064 2.455164 2.454542 1.437616 32 H 6.803244 6.156702 8.074603 7.535665 8.392677 33 H 5.794852 4.961346 6.891487 6.204834 7.065886 34 H 6.981368 6.419115 8.213868 7.740482 8.546401 35 H 6.187353 4.675731 7.130106 5.859424 6.987647 36 H 7.652045 6.360445 8.712130 7.596774 8.686219 37 H 6.460714 5.546921 7.556851 6.787847 7.697472 38 H 6.966706 5.268076 7.830549 6.359453 7.564826 39 H 8.762882 6.967806 9.652458 8.049661 9.334150 40 H 11.155456 10.237202 12.393473 11.570344 12.581753 41 H 11.177864 9.444478 12.113860 10.527437 11.816842 42 H 9.275377 8.592037 10.433492 9.829354 10.683364 43 H 2.913262 4.303299 4.243249 5.300697 5.273160 44 H 9.981492 8.479759 10.760231 9.377983 10.482809 45 H 1.084340 3.404927 2.133702 3.876563 3.385878 46 H 3.395558 1.083377 3.875311 2.147267 3.393150 47 H 2.148791 3.876057 1.084082 3.411023 2.158009 48 H 3.876531 2.150388 3.410908 1.084212 2.156496 31 32 33 34 35 31 C 0.000000 32 H 9.802018 0.000000 33 H 8.390161 3.340886 0.000000 34 H 9.925076 2.560789 1.782216 0.000000 35 H 8.236779 3.061953 4.271215 4.695702 0.000000 36 H 9.971645 2.502185 4.751782 4.523879 1.777091 37 H 9.010653 2.486302 4.914656 4.825179 1.774673 38 H 8.745795 4.038820 2.556360 3.506931 3.451622 39 H 10.492667 4.306819 4.505033 4.671654 3.467349 40 H 13.947894 4.520888 6.131462 4.708425 6.463128 41 H 12.969541 5.791390 6.568441 6.221617 5.507309 42 H 11.993743 4.662245 3.636274 2.533449 6.705307 43 H 6.614542 5.164200 4.644803 5.186579 5.934192 44 H 11.517374 6.861139 4.776867 5.186652 7.141682 45 H 4.586650 6.821129 6.004568 6.985938 6.639103 46 H 4.598876 5.600612 4.453322 5.921237 3.841428 47 H 2.675099 8.948263 7.788235 9.053650 8.142916 48 H 2.673509 8.073804 6.686348 8.281019 6.090990 36 37 38 39 40 36 H 0.000000 37 H 1.773466 0.000000 38 H 3.964093 4.800696 0.000000 39 H 3.113784 4.651458 2.388416 0.000000 40 H 4.986736 6.206706 5.994503 4.955999 0.000000 41 H 4.482890 6.251552 4.725353 2.500537 4.298474 42 H 6.201119 6.979035 4.594999 5.342061 4.197097 43 H 6.841607 5.652102 6.604402 8.282727 9.357569 44 H 7.151907 8.303532 3.790936 4.583381 6.571938 45 H 7.947747 6.655417 7.487175 9.263856 11.190608 46 H 5.549848 4.964461 4.344013 5.947374 9.479288 47 H 9.690191 8.459445 8.865645 10.711454 13.299042 48 H 7.855847 7.215545 6.450778 8.030313 11.913595 41 42 43 44 45 41 H 0.000000 42 H 6.119882 0.000000 43 H 10.437653 7.493118 0.000000 44 H 5.465053 4.170041 9.360062 0.000000 45 H 11.612170 9.296289 2.264798 10.425491 0.000000 46 H 8.424773 8.015519 4.774702 7.681583 4.296684 47 H 13.165944 11.260439 4.698374 11.709429 2.460387 48 H 10.475378 10.250784 6.320529 9.367756 4.960718 46 47 48 46 H 0.000000 47 H 4.959378 0.000000 48 H 2.482960 4.304048 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2910074 0.0616373 0.0597097 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.5563666589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-100102.chk" B after Tr= -0.001899 -0.002633 -0.000232 Rot= 1.000000 -0.000094 0.000127 -0.000009 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 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2461 941. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1473 494. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88237276 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 -0.000269034 0.000056450 -0.000035942 2 9 0.000406013 0.000125144 0.000153969 3 9 0.000259979 0.000019727 0.000099970 4 8 -0.000026137 0.000503881 0.000063015 5 7 0.000253384 0.000245708 -0.000155897 6 7 0.000059127 -0.000030765 0.000371491 7 7 0.000484679 -0.000451096 0.000000188 8 7 0.000070698 -0.000333419 0.000032923 9 7 -0.000325899 -0.000130217 0.000246013 10 6 0.000056488 -0.000232060 -0.000010456 11 6 0.000053333 0.000193517 -0.000428870 12 6 -0.000477599 0.000258803 -0.000122493 13 6 -0.000005497 -0.000120946 -0.000263218 14 6 0.000046684 0.000090201 0.000003745 15 6 0.000404136 -0.000110152 -0.000083361 16 6 0.000041895 -0.000024413 -0.000201127 17 6 0.000156694 -0.000142512 0.000278904 18 6 -0.000229894 0.000180923 -0.000307849 19 6 0.000033762 0.000025000 -0.000163428 20 6 -0.000077501 -0.000079281 0.000141249 21 6 -0.000015617 0.000730461 -0.000184439 22 6 0.000137628 -0.000125476 0.000085083 23 6 -0.000330111 0.000008804 -0.000179884 24 6 0.000115097 0.000033236 -0.000145908 25 6 -0.000226156 -0.000264167 0.000425357 26 6 -0.000145039 0.000139809 -0.000370632 27 6 -0.000152724 -0.000141025 0.000368615 28 6 -0.000337313 0.000053163 -0.000289872 29 6 0.000203846 -0.000115014 0.000471142 30 6 0.000109845 -0.000037616 0.000121120 31 6 0.000538126 0.000231993 -0.000424200 32 1 -0.000207657 -0.000079956 0.000188899 33 1 0.000062702 -0.000192808 -0.000022733 34 1 -0.000142146 -0.000113050 0.000167212 35 1 -0.000013392 0.000072702 0.000143711 36 1 -0.000164242 0.000060356 -0.000014849 37 1 0.000029212 -0.000043242 0.000004095 38 1 -0.000215715 -0.000203369 0.000026522 39 1 0.000115086 -0.000008251 0.000039380 40 1 0.000026076 0.000021682 -0.000065514 41 1 -0.000017019 0.000006642 0.000088582 42 1 -0.000138435 0.000001406 -0.000051800 43 1 -0.000049132 0.000015440 -0.000099770 44 1 -0.000010116 0.000004622 0.000061997 45 1 -0.000052724 -0.000072941 0.000073316 46 1 -0.000206150 -0.000072460 0.000052556 47 1 0.000073448 0.000046365 -0.000125239 48 1 0.000097313 -0.000001802 0.000038427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730461 RMS 0.000202393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000672549 RMS 0.000178626 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= -6.73D-05 DEPred=-1.01D-04 R= 6.64D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 5.0454D-01 3.2583D-01 Trust test= 6.64D-01 RLast= 1.09D-01 DXMaxT set to 3.26D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00242 0.00341 0.00483 0.00681 0.00855 Eigenvalues --- 0.01007 0.01098 0.01251 0.01426 0.01499 Eigenvalues --- 0.01577 0.01657 0.01706 0.01730 0.01788 Eigenvalues --- 0.01998 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02172 0.02183 0.02185 0.02192 0.02204 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02274 0.02286 0.02326 0.02389 0.02495 Eigenvalues --- 0.02564 0.02568 0.02669 0.03933 0.04578 Eigenvalues --- 0.04813 0.05185 0.05442 0.05644 0.05706 Eigenvalues --- 0.05784 0.06492 0.07277 0.09160 0.12624 Eigenvalues --- 0.13726 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 0.16162 0.16805 Eigenvalues --- 0.17104 0.18108 0.19638 0.21606 0.22040 Eigenvalues --- 0.22275 0.22500 0.23264 0.23631 0.23824 Eigenvalues --- 0.24012 0.24266 0.24654 0.24839 0.24911 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25448 Eigenvalues --- 0.26114 0.27178 0.28121 0.29179 0.29579 Eigenvalues --- 0.29726 0.31741 0.32252 0.32931 0.34348 Eigenvalues --- 0.34453 0.34561 0.34585 0.34810 0.35190 Eigenvalues --- 0.35370 0.35439 0.35467 0.35482 0.35536 Eigenvalues --- 0.35621 0.35694 0.35724 0.35848 0.35996 Eigenvalues --- 0.36068 0.38312 0.39839 0.41892 0.42482 Eigenvalues --- 0.43009 0.43373 0.44935 0.45700 0.46168 Eigenvalues --- 0.46579 0.46734 0.47358 0.47511 0.47676 Eigenvalues --- 0.47870 0.48146 0.48221 0.49511 0.51908 Eigenvalues --- 0.52744 0.53390 0.54998 0.56794 0.59585 Eigenvalues --- 0.61493 0.65188 1.29559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.26347278D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35001 0.40964 0.24025 0.00010 Iteration 1 RMS(Cart)= 0.02136800 RMS(Int)= 0.00012096 Iteration 2 RMS(Cart)= 0.00026710 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29704 -0.00010 0.00096 -0.00165 -0.00068 3.29636 R2 3.24053 0.00020 0.00061 -0.00062 -0.00000 3.24053 R3 2.55333 0.00025 0.00055 -0.00061 -0.00006 2.55327 R4 2.53369 -0.00028 -0.00082 0.00102 0.00020 2.53389 R5 2.65996 -0.00009 -0.00005 -0.00013 -0.00018 2.65978 R6 1.83936 -0.00015 -0.00004 -0.00005 -0.00009 1.83926 R7 2.54963 -0.00043 0.00058 -0.00130 -0.00072 2.54891 R8 2.74204 -0.00030 -0.00070 0.00076 0.00006 2.74210 R9 2.53459 0.00016 0.00021 -0.00013 0.00008 2.53467 R10 2.45040 -0.00037 -0.00060 0.00063 0.00002 2.45042 R11 2.61010 -0.00048 0.00022 -0.00089 -0.00066 2.60944 R12 2.49788 0.00013 -0.00018 0.00042 0.00024 2.49812 R13 2.50074 -0.00057 -0.00022 -0.00018 -0.00041 2.50033 R14 2.56238 -0.00023 0.00014 -0.00050 -0.00035 2.56202 R15 2.18873 -0.00042 -0.00007 -0.00006 -0.00013 2.18860 R16 2.94022 -0.00034 0.00157 -0.00317 -0.00160 2.93862 R17 2.92465 0.00001 0.00033 -0.00037 -0.00004 2.92461 R18 2.89589 -0.00054 -0.00040 -0.00014 -0.00054 2.89535 R19 2.89315 -0.00023 0.00025 -0.00081 -0.00056 2.89260 R20 2.84893 -0.00005 0.00025 -0.00050 -0.00025 2.84867 R21 2.06834 0.00029 0.00011 0.00032 0.00043 2.06877 R22 2.06491 0.00000 0.00004 -0.00006 -0.00002 2.06489 R23 2.05931 0.00023 0.00014 -0.00003 0.00011 2.05943 R24 2.63404 -0.00051 -0.00065 0.00060 -0.00005 2.63399 R25 2.63798 -0.00045 0.00020 -0.00082 -0.00062 2.63736 R26 2.06092 -0.00008 -0.00020 0.00020 -0.00000 2.06092 R27 2.06400 0.00014 0.00006 0.00011 0.00017 2.06417 R28 2.06351 0.00005 -0.00004 0.00014 0.00010 2.06361 R29 2.61531 0.00000 -0.00023 0.00037 0.00014 2.61545 R30 2.63051 0.00011 -0.00019 0.00040 0.00021 2.63072 R31 2.04760 0.00005 0.00001 0.00008 0.00009 2.04769 R32 2.58571 0.00007 -0.00025 0.00048 0.00023 2.58594 R33 2.78755 -0.00010 0.00023 -0.00052 -0.00029 2.78726 R34 2.62039 -0.00005 0.00035 -0.00061 -0.00026 2.62014 R35 2.04613 -0.00007 0.00004 -0.00017 -0.00012 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 2.04102 -0.00011 0.00007 -0.00027 -0.00020 2.04082 R40 2.64883 -0.00030 -0.00015 -0.00010 -0.00026 2.64857 R41 2.64817 -0.00055 0.00049 -0.00139 -0.00090 2.64727 R42 2.04192 -0.00004 0.00014 -0.00028 -0.00014 2.04177 R43 2.61875 0.00008 -0.00022 0.00042 0.00021 2.61896 R44 2.04911 0.00010 0.00013 -0.00007 0.00006 2.04917 R45 2.62028 0.00023 -0.00028 0.00070 0.00041 2.62069 R46 2.04729 0.00014 -0.00010 0.00037 0.00027 2.04755 R47 2.64664 -0.00036 0.00023 -0.00078 -0.00055 2.64608 R48 2.04862 -0.00001 0.00009 -0.00015 -0.00006 2.04856 R49 2.64460 -0.00025 0.00003 -0.00032 -0.00029 2.64432 R50 2.04886 -0.00003 0.00015 -0.00029 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Maximum Force 0.000673 0.000002 NO RMS Force 0.000179 0.000001 NO Maximum Displacement 0.167840 0.000006 NO RMS Displacement 0.021403 0.000004 NO Predicted change in Energy=-3.149078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756514 -1.561119 2.609800 2 9 0 -3.555525 -0.945829 1.743114 3 9 0 -6.948677 -0.985320 -1.477926 4 8 0 -0.790628 0.296537 -1.224392 5 7 0 -2.189729 2.005267 0.775977 6 7 0 1.566095 -1.037274 0.236590 7 7 0 -1.967038 2.737696 -0.334556 8 7 0 -3.801439 3.483136 0.744571 9 7 0 8.692340 0.799157 -1.722209 10 6 0 -1.510927 -0.187839 -0.116425 11 6 0 -0.869921 -1.545157 0.289763 12 6 0 -1.386583 0.827133 1.045276 13 6 0 -2.982105 -0.404437 -0.485495 14 6 0 -0.785347 -2.497827 -0.905350 15 6 0 0.496458 -1.354673 0.897335 16 6 0 -3.937766 -0.777243 0.458191 17 6 0 -3.430792 -0.235396 -1.796176 18 6 0 2.665945 -0.934187 1.065123 19 6 0 -5.274409 -0.978796 0.160994 20 6 0 -4.763887 -0.427750 -2.148094 21 6 0 -3.291639 2.451253 1.397228 22 6 0 2.413514 -1.179666 2.387469 23 6 0 -5.660250 -0.796408 -1.158206 24 6 0 3.970174 -0.570660 0.480037 25 6 0 -2.957299 3.613051 -0.308351 26 6 0 5.154716 -0.668646 1.222763 27 6 0 4.030301 -0.118484 -0.844490 28 6 0 6.371936 -0.314823 0.662510 29 6 0 5.242766 0.236405 -1.416524 30 6 0 6.416714 0.139665 -0.661170 31 6 0 7.677066 0.505139 -1.248811 32 1 0 -1.520168 -1.978466 1.056500 33 1 0 -0.339965 1.128398 1.133678 34 1 0 -1.725094 0.406186 1.991787 35 1 0 -0.129162 -2.079495 -1.669421 36 1 0 -1.775687 -2.659765 -1.336799 37 1 0 -0.383307 -3.461333 -0.585172 38 1 0 -1.031351 1.232176 -1.342456 39 1 0 -2.708801 0.046075 -2.553588 40 1 0 -5.981956 -1.264400 0.929136 41 1 0 -5.108433 -0.297592 -3.166761 42 1 0 -3.668301 2.004312 2.306739 43 1 0 3.092360 -1.150168 3.226876 44 1 0 -3.067137 4.369007 -1.072458 45 1 0 5.132578 -1.034932 2.243160 46 1 0 3.113732 -0.046496 -1.417840 47 1 0 7.286026 -0.393998 1.239859 48 1 0 5.285687 0.588401 -2.441031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441105 0.000000 3 F 8.741340 4.678690 0.000000 4 O 4.532721 4.241960 6.295157 0.000000 5 N 4.976179 3.392598 6.055682 2.979718 0.000000 6 N 2.561632 5.339379 8.685828 3.076957 4.863559 7 N 5.879352 4.517561 6.323360 2.852194 1.348825 8 N 7.049718 4.546789 5.900144 4.805852 2.186937 9 N 9.344225 12.847710 15.744379 9.509319 11.230096 10 C 3.802564 2.865802 5.662049 1.407494 2.463101 11 C 2.833393 3.111896 6.355267 2.385537 3.818875 12 C 3.569922 2.886985 6.370905 2.405845 1.451057 13 C 4.989593 2.364025 4.129896 2.416589 2.832993 14 C 3.951081 4.134846 6.371982 2.812523 5.007695 15 C 1.744358 4.159454 7.823575 2.980740 4.303432 16 C 5.223041 1.351132 3.585726 3.726737 3.301362 17 C 6.221230 3.612043 3.610982 2.753244 3.629984 18 C 2.534757 6.258314 9.945385 4.324865 5.683446 19 C 6.535120 2.336398 2.342920 4.863133 4.335676 20 C 7.375426 4.107316 2.352300 4.143019 4.593045 21 C 5.827263 3.424827 5.783639 4.215537 1.341291 22 C 1.714813 6.008269 10.130630 5.048885 5.824993 23 C 7.480475 3.587458 1.340878 4.991205 4.861581 24 C 3.980516 7.640175 11.100760 5.130531 6.683366 25 C 7.005715 5.034856 6.200324 4.066062 2.085642 26 C 4.697293 8.730172 12.405085 6.501328 7.828812 27 C 4.973026 8.057602 11.031346 4.853650 6.769416 28 C 6.072738 10.006016 13.508137 7.432125 8.871177 29 C 6.290376 9.422893 12.252660 6.036752 7.948453 30 C 6.754981 10.315252 13.437498 7.231017 8.922820 31 C 8.188549 11.714437 14.703276 8.470299 10.183506 32 H 2.787508 2.383371 6.072756 3.303080 4.049337 33 H 3.258021 3.874745 7.413727 2.540784 2.078094 34 H 3.226547 2.289161 6.423473 3.350978 2.061829 35 H 4.400553 4.966947 6.909390 2.506215 5.187600 36 H 4.816088 3.948578 5.439072 3.118123 5.137876 37 H 3.888168 4.670294 7.073311 3.833549 5.916046 38 H 5.159388 4.542675 6.320632 0.973297 2.535206 39 H 6.422777 4.490263 4.494149 2.347100 3.897932 40 H 6.951234 2.579072 2.608905 5.833017 5.009508 41 H 8.328431 5.190241 2.590682 4.771710 5.419149 42 H 5.690618 3.005615 5.832877 4.864811 2.128240 43 H 2.450681 6.814520 11.089850 6.081475 6.623001 44 H 7.959003 6.034356 6.625676 4.668040 3.126312 45 H 4.422808 8.702937 12.641426 6.991502 8.062977 46 H 4.906368 7.435013 10.106289 3.924172 6.095020 47 H 6.772993 10.867245 14.503889 8.472409 9.785785 48 H 7.116511 9.900907 12.372705 6.203789 8.260659 6 7 8 9 10 6 N 0.000000 7 N 5.201888 0.000000 8 N 7.035806 2.255043 0.000000 9 N 7.615297 10.922722 13.014732 0.000000 10 C 3.211576 2.968901 4.411781 10.375902 0.000000 11 C 2.488964 4.465005 5.838183 10.048914 1.555053 12 C 3.584452 2.427162 3.602264 10.452006 1.547637 13 C 4.648442 3.305472 4.159038 11.801304 1.532154 14 C 2.994415 5.397490 6.898620 10.067965 2.546549 15 C 1.296708 4.932936 6.472994 8.869808 2.533536 16 C 5.514455 4.106948 4.272169 12.913511 2.562642 17 C 5.453808 3.621904 4.518878 12.167419 2.551413 18 C 1.380856 6.075061 7.838530 6.862298 4.404469 19 C 6.841172 4.999659 4.734875 14.204846 3.855694 20 C 6.791680 4.596884 4.958714 13.518755 3.842784 21 C 6.092165 2.199021 1.323118 12.493040 3.525179 22 C 2.316177 6.476448 7.941440 7.760725 4.759668 23 C 7.363663 5.177655 5.038872 14.452016 4.321174 24 C 2.461014 6.845383 8.769334 5.387498 5.526734 25 C 6.510267 1.321949 1.355763 12.067770 4.071313 26 C 3.739870 8.046602 9.883253 4.831365 6.815820 27 C 2.843452 6.662272 8.765439 4.831880 5.589283 28 C 4.878468 8.935910 10.859501 3.508862 7.922271 29 C 4.227641 7.707683 9.849326 3.508518 6.890762 30 C 5.071455 8.783151 10.842765 2.595999 7.953080 31 C 6.475293 9.941274 12.024896 1.158159 9.283412 32 H 3.329131 4.937298 5.927106 10.942200 2.140604 33 H 3.021253 2.718992 4.204521 9.478767 2.160182 34 H 3.999527 3.302476 3.915913 11.066667 2.200747 35 H 2.755540 5.325879 7.089135 9.279457 2.810593 36 H 4.034295 5.493058 6.794924 11.031422 2.769445 37 H 3.217378 6.403044 7.853502 10.090194 3.493854 38 H 3.793483 2.039109 4.134717 9.740733 1.936384 39 H 5.218570 3.566390 4.887238 11.456193 2.725689 40 H 7.583157 5.808034 5.227601 15.053998 4.716173 41 H 7.528562 5.206028 5.594698 13.919444 4.717907 42 H 6.398098 3.226234 2.155230 13.056426 3.915547 43 H 3.359173 7.307311 8.669130 7.723541 5.770094 44 H 7.239359 2.101403 2.150712 12.306555 4.909240 45 H 4.092203 8.442860 10.123011 5.635596 7.100800 46 H 2.472643 5.894019 8.059399 5.650543 4.806363 47 H 5.842770 9.894720 11.756247 3.489296 8.903279 48 H 4.862904 7.852307 10.055019 3.488038 7.224977 11 12 13 14 15 11 C 0.000000 12 C 2.542735 0.000000 13 C 2.522616 2.530952 0.000000 14 C 1.530695 3.901511 3.063381 0.000000 15 C 1.507454 2.885829 3.862068 2.489879 0.000000 16 C 3.166976 3.070380 1.393850 3.841536 4.493174 17 C 3.553122 3.658089 1.395629 3.593124 4.891940 18 C 3.671078 4.418781 5.880946 4.270732 2.216221 19 C 4.442619 4.377046 2.449999 4.857595 5.829784 20 C 4.728078 4.814409 2.437114 4.653860 6.148581 21 C 4.802342 2.528018 3.434447 6.006393 5.393018 22 C 3.913425 4.502161 6.161786 4.776287 2.434385 23 C 5.060088 5.074983 2.789021 5.169472 6.514749 24 C 4.940887 5.564905 7.020974 5.314908 3.585460 25 C 5.596606 3.472866 4.021468 6.512804 6.169311 26 C 6.159140 6.712485 8.318402 6.569560 4.719736 27 C 5.228202 5.814468 7.027409 5.371726 4.129185 28 C 7.355076 7.851444 9.424650 7.645285 5.971405 29 C 6.591685 7.096315 8.302168 6.638936 5.514791 30 C 7.539094 8.017232 9.416194 7.673700 6.301700 31 C 8.923111 9.355012 10.725107 8.986001 7.721787 32 H 1.094744 2.808800 2.644348 2.158369 2.116892 33 H 2.853233 1.092695 3.457196 4.183958 2.630799 34 H 2.726893 1.089802 2.893806 4.208303 3.038707 35 H 2.161630 4.171232 3.513799 1.090589 2.739526 36 H 2.169900 4.240771 2.695675 1.092312 3.443437 37 H 2.161952 4.696367 4.013514 1.092014 2.722100 38 H 3.225488 2.447757 2.686694 3.763575 3.747353 39 H 3.741410 3.912817 2.134166 3.589959 4.913721 40 H 5.159508 5.050292 3.426342 5.647249 6.479120 41 H 5.609720 5.732228 3.423722 5.352017 7.003506 42 H 4.949531 2.860643 3.750934 6.236842 5.533029 43 H 4.947961 5.360040 7.157999 5.824782 3.493894 44 H 6.454513 4.455775 4.810148 7.237949 7.024230 45 H 6.332935 6.884886 8.584355 6.861123 4.838087 46 H 4.585998 5.204133 6.177104 4.634057 3.731152 47 H 8.291400 8.760317 10.412083 8.612496 6.865745 48 H 7.064050 7.531966 8.553726 6.981445 6.152800 16 17 18 19 20 16 C 0.000000 17 C 2.373351 0.000000 18 C 6.633400 6.770934 0.000000 19 C 1.384039 2.789639 7.991787 0.000000 20 C 2.756328 1.392117 8.110712 2.428203 0.000000 21 C 3.423808 4.175557 6.860343 4.150288 4.798488 22 C 6.650024 7.249168 1.368422 8.006354 8.523602 23 C 2.362214 2.385839 8.619031 1.386516 1.385371 24 C 7.910669 7.750345 1.474955 9.259087 9.122024 25 C 4.563287 4.153115 7.361025 5.164721 4.793380 26 C 9.125218 9.111128 2.507857 10.487622 10.478521 27 C 8.100681 7.522451 2.484645 9.398338 8.895660 28 C 10.322090 10.106676 3.778899 11.676032 11.485591 29 C 9.424660 8.694673 3.764155 10.704030 10.055317 30 C 10.455092 9.919792 4.266323 11.773244 11.293305 31 C 11.809433 11.145964 5.704147 13.112221 12.508250 32 H 2.765084 3.850524 4.314410 3.986928 4.816207 33 H 4.126975 4.471821 3.646156 5.452991 5.723872 34 H 2.940805 4.203533 4.683645 4.227010 5.202722 35 H 4.552808 3.783851 4.074566 5.570954 4.943487 36 H 3.382375 2.971189 5.336192 4.160541 3.816992 37 H 4.574617 4.600039 4.290441 5.535579 5.552912 38 H 3.965771 2.849025 4.915238 5.015207 4.163680 39 H 3.355447 1.083591 6.553158 3.873198 2.147630 40 H 2.153560 3.872288 8.655271 1.082697 3.413651 41 H 3.839375 2.167222 8.874404 3.400815 1.083206 42 H 3.350640 4.680451 7.092183 4.010329 5.192376 43 H 7.564877 8.283681 2.213968 8.912454 9.546351 44 H 5.439189 4.675098 8.096996 5.915442 5.200465 45 H 9.247900 9.501936 2.735360 10.613385 10.843975 46 H 7.333288 6.558171 2.674625 8.586199 7.920575 47 H 11.257504 11.139697 4.654834 12.620240 12.517179 48 H 9.764352 8.779036 4.634052 10.988279 10.105064 21 22 23 24 25 21 C 0.000000 22 C 6.834685 0.000000 23 C 4.763178 8.826345 0.000000 24 C 7.918783 2.536213 9.771380 0.000000 25 C 2.090588 7.686561 5.241329 8.131106 0.000000 26 C 9.005838 3.021899 11.074693 1.401565 9.299572 27 C 8.077106 3.766387 9.719299 1.400875 7.939669 28 C 10.078475 4.403696 12.178687 2.422232 10.168844 29 C 9.255205 4.947756 10.954870 2.422351 8.937049 30 C 10.189826 5.201965 12.123380 2.791499 10.003050 31 C 11.449951 6.615594 13.400979 4.229339 11.119052 32 H 4.782950 4.228879 4.841741 5.697200 5.932388 33 H 3.245270 3.805364 6.104346 4.678819 3.886308 34 H 2.643835 4.449670 5.182097 5.972914 4.134362 35 H 6.319278 4.871678 5.700929 4.868399 6.500458 36 H 5.991287 5.797436 4.312055 6.378101 6.465457 37 H 6.880914 4.675982 5.939387 5.333241 7.533192 38 H 3.755119 5.621069 5.057253 5.620227 3.232216 39 H 4.661923 7.221814 3.371635 7.361519 4.222103 40 H 4.611182 8.521609 2.163216 9.986383 5.871069 41 H 5.629111 9.391869 2.141871 9.787482 5.300096 42 H 1.081129 6.865326 4.880342 8.265206 3.151549 43 H 7.554686 1.079957 9.796033 2.941345 8.472571 44 H 3.134889 8.532081 5.780407 8.736950 1.080460 45 H 9.156228 2.726734 11.318627 2.162252 9.672645 46 H 7.429141 4.031719 8.809798 2.147133 7.175003 47 H 10.954780 5.067115 13.172650 3.406378 11.107615 48 H 9.579821 5.889809 11.107514 3.406851 9.035688 26 27 28 29 30 26 C 0.000000 27 C 2.416718 0.000000 28 C 1.385892 2.791568 0.000000 29 C 2.791542 1.386810 2.429250 0.000000 30 C 2.407324 2.407325 1.400247 1.399311 0.000000 31 C 3.721384 3.721731 2.455371 2.454825 1.437839 32 H 6.804216 6.154754 8.075162 7.533842 8.392316 33 H 5.781767 4.956520 6.881461 6.202102 7.060580 34 H 7.005602 6.437726 8.237034 7.758639 8.567278 35 H 6.186646 4.671959 7.128551 5.855336 6.984965 36 H 7.651562 6.356883 8.710898 7.592946 8.683819 37 H 6.460452 5.542727 7.555829 6.783591 7.695015 38 H 6.961387 5.262373 7.824433 6.353077 7.558532 39 H 8.752518 6.954393 9.640193 8.034710 9.320141 40 H 11.156460 10.232504 12.393200 11.564986 12.578850 41 H 11.168609 9.430878 12.102168 10.511698 11.802465 42 H 9.282529 8.585160 10.434952 9.818110 10.676746 43 H 2.915758 4.303502 4.246103 5.301697 5.275594 44 H 9.911855 8.400189 10.679160 9.287156 10.392301 45 H 1.084373 3.404185 2.133781 3.875787 3.385825 46 H 3.394919 1.083518 3.875016 2.147748 3.393655 47 H 2.149001 3.875586 1.084049 3.410086 2.157408 48 H 3.875656 2.150494 3.409943 1.084140 2.156036 31 32 33 34 35 31 C 0.000000 32 H 9.801626 0.000000 33 H 8.386746 3.324370 0.000000 34 H 9.945446 2.569692 1.782280 0.000000 35 H 8.233738 3.061985 4.265252 4.704259 0.000000 36 H 9.968897 2.501467 4.744968 4.525714 1.777188 37 H 9.007938 2.487255 4.901219 4.837231 1.774729 38 H 8.739216 4.037592 2.572941 3.504385 3.447900 39 H 10.477568 4.306315 4.514281 4.664524 3.457505 40 H 13.944304 4.520360 6.131833 4.694779 6.455391 41 H 12.953451 5.791106 6.577652 6.209098 5.496394 42 H 11.983606 4.694687 3.636085 2.535597 6.709160 43 H 6.617503 5.164497 4.621060 5.211099 5.934271 44 H 11.419215 6.871389 4.775568 5.186003 7.111346 45 H 4.586949 6.823302 5.988295 7.011966 6.639676 46 H 4.599662 5.597133 4.451814 5.936726 3.835719 47 H 2.674853 8.949481 7.777191 9.077774 8.141856 48 H 2.673391 8.071010 6.687160 8.296634 6.085527 36 37 38 39 40 36 H 0.000000 37 H 1.773746 0.000000 38 H 3.962482 4.798173 0.000000 39 H 3.110120 4.645912 2.384851 0.000000 40 H 4.977368 6.201976 5.991786 4.955830 0.000000 41 H 4.476139 6.245052 4.721321 2.500464 4.298154 42 H 6.213772 7.001972 4.567967 5.327111 4.235005 43 H 6.841337 5.652739 6.599951 8.276366 9.361403 44 H 7.151318 8.291840 3.749271 4.583655 6.651152 45 H 7.948604 6.656716 7.482676 9.255517 11.194291 46 H 5.544561 4.958198 4.338479 5.932991 9.472229 47 H 9.689556 8.459193 8.859546 10.699555 13.300131 48 H 7.850663 7.209858 6.444089 8.013653 11.905909 41 42 43 44 45 41 H 0.000000 42 H 6.109987 0.000000 43 H 10.433527 7.516910 0.000000 44 H 5.507281 4.167992 9.321211 0.000000 45 H 11.605568 9.311096 2.267921 10.364902 0.000000 46 H 8.409861 8.004641 4.774090 7.603887 4.296006 47 H 13.154855 11.264430 4.701793 11.628457 2.460640 48 H 10.457026 10.233280 6.321272 9.270148 4.959869 46 47 48 46 H 0.000000 47 H 4.959048 0.000000 48 H 2.483425 4.302954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2889401 0.0618523 0.0598098 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3493173238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-100102.chk" B after Tr= 0.001308 -0.001422 -0.000546 Rot= 1.000000 0.000034 -0.000051 -0.000133 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2056. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1364 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2056. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3376 2991. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88238460 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 -0.000172042 -0.000023454 0.000006308 2 9 0.000254149 0.000042657 0.000105489 3 9 0.000333674 0.000068570 0.000111996 4 8 -0.000042371 -0.000149847 0.000041649 5 7 -0.000027477 -0.000704547 0.000275126 6 7 -0.000150514 -0.000207652 0.000375826 7 7 -0.000496375 0.000505194 0.000300897 8 7 0.000718954 -0.000449340 -0.000280418 9 7 -0.000242925 -0.000050121 0.000104349 10 6 0.000189513 0.000065085 -0.000305350 11 6 0.000048376 -0.000059761 -0.000024088 12 6 -0.000125499 0.000121353 -0.000054502 13 6 0.000012550 0.000051760 0.000106491 14 6 -0.000012202 -0.000085980 -0.000114685 15 6 0.000227830 -0.000082110 -0.000170879 16 6 -0.000042117 0.000117282 -0.000056467 17 6 -0.000047020 0.000029574 -0.000013388 18 6 -0.000089164 0.000190285 -0.000015935 19 6 0.000168379 0.000026185 -0.000006273 20 6 0.000077340 -0.000047410 0.000096758 21 6 -0.000075206 0.000137048 0.000194997 22 6 0.000182943 -0.000035173 0.000009035 23 6 -0.000491529 -0.000089743 -0.000234297 24 6 0.000175689 -0.000058218 0.000025977 25 6 -0.000386928 0.000589301 -0.000429865 26 6 0.000009811 0.000107668 -0.000218625 27 6 -0.000030813 0.000044940 -0.000104771 28 6 -0.000298690 -0.000034509 -0.000019892 29 6 0.000006640 -0.000116089 0.000352291 30 6 0.000065556 0.000058143 -0.000131843 31 6 0.000357186 0.000072050 -0.000125864 32 1 -0.000049040 -0.000071930 0.000115264 33 1 0.000010646 -0.000048254 -0.000052535 34 1 -0.000141985 -0.000094037 0.000064213 35 1 -0.000021821 0.000052942 0.000148279 36 1 -0.000075629 0.000012342 -0.000016436 37 1 -0.000007742 -0.000017825 -0.000002564 38 1 0.000159971 0.000187582 -0.000128436 39 1 0.000079912 -0.000005314 0.000055998 40 1 -0.000006960 0.000006333 -0.000033172 41 1 -0.000040630 0.000001447 0.000029509 42 1 -0.000021712 -0.000053841 0.000047377 43 1 0.000043588 0.000001979 -0.000065666 44 1 -0.000012350 0.000051362 -0.000031154 45 1 -0.000047407 -0.000053964 0.000075616 46 1 -0.000087146 -0.000045381 0.000065314 47 1 0.000062885 0.000024212 -0.000051929 48 1 0.000057702 0.000019206 -0.000019727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718954 RMS 0.000181440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693661 RMS 0.000152255 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= -1.18D-05 DEPred=-3.15D-05 R= 3.76D-01 Trust test= 3.76D-01 RLast= 7.59D-02 DXMaxT set to 3.26D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00261 0.00363 0.00621 0.00678 0.00892 Eigenvalues --- 0.00997 0.01098 0.01251 0.01469 0.01526 Eigenvalues --- 0.01580 0.01673 0.01722 0.01736 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 --- 0.02560 0.02567 0.02676 0.03943 0.04749 Eigenvalues --- 0.04990 0.05440 0.05631 0.05645 0.05709 Eigenvalues --- 0.05881 0.06608 0.07267 0.09193 0.12661 Eigenvalues --- 0.14466 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16027 0.16135 0.16854 Eigenvalues --- 0.17031 0.18167 0.20012 0.21751 0.22042 Eigenvalues --- 0.22301 0.22575 0.23100 0.23583 0.23811 Eigenvalues --- 0.23969 0.24139 0.24742 0.24848 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25078 0.25328 Eigenvalues --- 0.26544 0.27986 0.28781 0.29196 0.29528 Eigenvalues --- 0.29947 0.31726 0.32857 0.33982 0.34320 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 --- 0.36848 0.38502 0.39761 0.41876 0.42501 Eigenvalues --- 0.42995 0.43561 0.44865 0.45770 0.45916 Eigenvalues --- 0.46562 0.46839 0.47366 0.47508 0.47644 Eigenvalues --- 0.47903 0.48161 0.48217 0.49275 0.52603 Eigenvalues --- 0.53019 0.53435 0.54766 0.56854 0.59721 Eigenvalues --- 0.61846 0.65454 1.29577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.90913044D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36068 0.42944 0.19763 0.05152 -0.03927 Iteration 1 RMS(Cart)= 0.01365167 RMS(Int)= 0.00002461 Iteration 2 RMS(Cart)= 0.00006309 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 3.29636 0.00004 0.00047 -0.00033 0.00014 3.29650 R2 3.24053 0.00023 -0.00005 0.00060 0.00055 3.24108 R3 2.55327 0.00017 -0.00002 0.00035 0.00033 2.55360 R4 2.53389 -0.00036 -0.00006 -0.00045 -0.00051 2.53338 R5 2.65978 0.00014 0.00042 -0.00051 -0.00009 2.65969 R6 1.83926 0.00015 0.00005 0.00003 0.00008 1.83934 R7 2.54891 0.00052 0.00074 -0.00050 0.00024 2.54915 R8 2.74210 0.00022 -0.00009 0.00013 0.00004 2.74214 R9 2.53467 -0.00005 -0.00023 0.00039 0.00015 2.53483 R10 2.45042 -0.00034 0.00009 -0.00056 -0.00047 2.44995 R11 2.60944 -0.00012 0.00066 -0.00103 -0.00037 2.60907 R12 2.49812 0.00003 -0.00027 0.00038 0.00010 2.49823 R13 2.50033 0.00002 0.00057 -0.00094 -0.00036 2.49997 R14 2.56202 -0.00033 0.00044 -0.00087 -0.00043 2.56159 R15 2.18860 -0.00027 0.00014 -0.00031 -0.00018 2.18843 R16 2.93862 0.00036 0.00153 -0.00122 0.00031 2.93894 R17 2.92461 -0.00000 0.00010 -0.00003 0.00008 2.92468 R18 2.89535 -0.00035 0.00026 -0.00102 -0.00077 2.89458 R19 2.89260 -0.00000 0.00049 -0.00065 -0.00016 2.89243 R20 2.84867 0.00009 0.00034 -0.00031 0.00003 2.84871 R21 2.06877 0.00014 -0.00040 0.00081 0.00042 2.06918 R22 2.06489 -0.00001 -0.00001 0.00002 0.00001 2.06491 R23 2.05943 0.00013 -0.00004 0.00026 0.00022 2.05965 R24 2.63399 -0.00029 -0.00010 -0.00034 -0.00044 2.63355 R25 2.63736 -0.00011 0.00054 -0.00086 -0.00031 2.63704 R26 2.06092 -0.00010 -0.00004 -0.00013 -0.00017 2.06074 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 2.61545 -0.00006 -0.00013 0.00006 -0.00007 2.61538 R30 2.63072 0.00003 -0.00014 0.00018 0.00004 2.63076 R31 2.04769 0.00001 -0.00008 0.00015 0.00006 2.04775 R32 2.58594 -0.00006 -0.00020 0.00018 -0.00002 2.58592 R33 2.78726 0.00003 0.00030 -0.00033 -0.00004 2.78723 R34 2.62014 0.00009 0.00026 -0.00019 0.00007 2.62021 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 2.04082 -0.00002 0.00019 -0.00029 -0.00010 2.04072 R40 2.64857 -0.00017 0.00028 -0.00063 -0.00035 2.64823 R41 2.64727 -0.00008 0.00088 -0.00123 -0.00035 2.64692 R42 2.04177 0.00006 0.00017 -0.00014 0.00003 2.04181 R43 2.61896 -0.00007 -0.00020 0.00016 -0.00004 2.61892 R44 2.04917 0.00009 -0.00007 0.00026 0.00019 2.04936 R45 2.62069 0.00002 -0.00038 0.00050 0.00011 2.62081 R46 2.04755 0.00004 -0.00027 0.00041 0.00014 2.04769 R47 2.64608 -0.00006 0.00055 -0.00081 -0.00026 2.64583 R48 2.04856 0.00002 0.00005 -0.00002 0.00003 2.04859 R49 2.64432 -0.00011 0.00028 -0.00051 -0.00023 2.64409 R50 2.04873 0.00003 0.00013 -0.00011 0.00002 2.04875 R51 2.71712 0.00011 -0.00041 0.00071 0.00029 2.71742 A1 1.56125 -0.00002 0.00033 -0.00047 -0.00014 1.56110 A2 1.87522 0.00039 0.00134 -0.00062 0.00072 1.87594 A3 2.09705 0.00069 0.00055 0.00018 0.00073 2.09779 A4 1.91392 -0.00044 -0.00012 -0.00050 -0.00062 1.91330 A5 2.26362 -0.00025 -0.00023 0.00019 -0.00004 2.26358 A6 1.94933 0.00023 0.00027 0.00016 0.00043 1.94976 A7 1.79217 0.00052 0.00151 -0.00082 0.00069 1.79286 A8 1.79048 0.00061 0.00202 -0.00132 0.00070 1.79118 A9 1.87030 -0.00009 0.00120 -0.00039 0.00081 1.87111 A10 1.90083 0.00020 0.00138 -0.00039 0.00098 1.90182 A11 1.92882 0.00019 0.00011 0.00050 0.00061 1.92943 A12 1.92116 0.00019 -0.00074 0.00110 0.00037 1.92153 A13 1.91275 -0.00006 -0.00006 -0.00150 -0.00156 1.91119 A14 1.92909 -0.00042 -0.00180 0.00067 -0.00113 1.92796 A15 1.94129 -0.00016 0.00063 -0.00132 -0.00069 1.94060 A16 1.94832 0.00023 0.00065 0.00005 0.00069 1.94901 A17 1.85832 -0.00001 -0.00045 0.00028 -0.00016 1.85816 A18 1.92117 -0.00002 0.00036 -0.00038 -0.00002 1.92115 A19 1.91061 0.00004 -0.00060 0.00064 0.00003 1.91064 A20 1.88191 -0.00007 -0.00069 0.00085 0.00016 1.88207 A21 1.92697 0.00038 0.00006 0.00072 0.00078 1.92775 A22 1.89791 0.00010 0.00036 0.00067 0.00103 1.89894 A23 1.87850 -0.00029 -0.00063 -0.00026 -0.00089 1.87761 A24 1.89494 -0.00011 0.00097 -0.00130 -0.00033 1.89461 A25 1.95375 -0.00017 -0.00066 -0.00009 -0.00075 1.95299 A26 1.91107 0.00010 -0.00008 0.00031 0.00023 1.91130 A27 2.13302 -0.00051 -0.00053 -0.00029 -0.00082 2.13220 A28 2.11507 0.00034 0.00054 -0.00004 0.00050 2.11557 A29 2.03510 0.00016 -0.00001 0.00033 0.00032 2.03542 A30 1.91933 -0.00018 0.00032 -0.00132 -0.00101 1.91832 A31 1.92897 -0.00001 0.00024 -0.00035 -0.00010 1.92887 A32 1.91831 0.00004 -0.00023 0.00053 0.00030 1.91860 A33 1.90249 0.00009 -0.00008 0.00042 0.00034 1.90283 A34 1.89900 0.00006 -0.00000 0.00021 0.00021 1.89921 A35 1.89526 0.00001 -0.00026 0.00055 0.00029 1.89555 A36 1.98912 -0.00008 -0.00051 0.00041 -0.00009 1.98903 A37 2.11280 0.00014 0.00009 0.00034 0.00043 2.11323 A38 2.18126 -0.00006 0.00041 -0.00074 -0.00033 2.18092 A39 2.07518 -0.00027 -0.00025 -0.00033 -0.00058 2.07460 A40 2.04795 0.00030 0.00008 0.00061 0.00069 2.04864 A41 2.16002 -0.00003 0.00016 -0.00027 -0.00011 2.15991 A42 2.12767 -0.00010 -0.00007 -0.00018 -0.00025 2.12742 A43 2.06427 -0.00005 0.00006 -0.00055 -0.00049 2.06378 A44 2.09121 0.00015 0.00001 0.00072 0.00073 2.09195 A45 2.00368 -0.00004 -0.00007 -0.00005 -0.00012 2.00356 A46 2.07680 -0.00007 0.00075 -0.00122 -0.00047 2.07633 A47 2.20267 0.00012 -0.00067 0.00126 0.00059 2.20326 A48 2.04193 0.00002 -0.00012 0.00024 0.00012 2.04206 A49 2.11436 0.00002 0.00003 0.00008 0.00010 2.11447 A50 2.12688 -0.00004 0.00009 -0.00031 -0.00022 2.12666 A51 2.06659 0.00003 -0.00004 0.00024 0.00020 2.06679 A52 2.12436 0.00003 0.00004 0.00013 0.00016 2.12452 A53 2.09224 -0.00006 0.00001 -0.00037 -0.00036 2.09188 A54 1.92558 -0.00008 -0.00119 0.00122 0.00003 1.92560 A55 2.13934 0.00002 0.00003 0.00005 0.00008 2.13942 A56 2.21823 0.00005 0.00115 -0.00124 -0.00009 2.21814 A57 1.92137 -0.00009 -0.00002 -0.00005 -0.00007 1.92130 A58 2.10912 0.00012 0.00020 0.00015 0.00034 2.10946 A59 2.25265 -0.00003 -0.00017 -0.00011 -0.00028 2.25237 A60 2.06659 0.00001 0.00006 -0.00002 0.00004 2.06663 A61 2.08154 0.00007 -0.00014 0.00037 0.00024 2.08178 A62 2.13506 -0.00009 0.00007 -0.00035 -0.00028 2.13478 A63 2.11752 0.00008 -0.00092 0.00144 0.00052 2.11803 A64 2.08584 -0.00008 0.00064 -0.00110 -0.00046 2.08538 A65 2.07983 -0.00000 0.00028 -0.00034 -0.00006 2.07978 A66 2.00242 -0.00061 -0.00222 0.00144 -0.00077 2.00165 A67 2.12401 0.00032 0.00091 -0.00044 0.00048 2.12449 A68 2.15674 0.00030 0.00130 -0.00101 0.00029 2.15703 A69 2.10624 0.00002 -0.00021 0.00029 0.00008 2.10632 A70 2.10020 -0.00006 0.00018 -0.00047 -0.00030 2.09991 A71 2.07667 0.00004 0.00004 0.00018 0.00022 2.07689 A72 2.10613 -0.00008 0.00004 -0.00030 -0.00026 2.10587 A73 2.07768 -0.00008 0.00038 -0.00094 -0.00056 2.07712 A74 2.09937 0.00015 -0.00042 0.00124 0.00082 2.10019 A75 2.08645 0.00009 -0.00029 0.00062 0.00033 2.08678 A76 2.10209 0.00004 -0.00028 0.00063 0.00035 2.10244 A77 2.09463 -0.00013 0.00057 -0.00125 -0.00068 2.09395 A78 2.08648 0.00014 -0.00053 0.00112 0.00059 2.08707 A79 2.10307 -0.00001 0.00003 0.00004 0.00007 2.10313 A80 2.09364 -0.00013 0.00050 -0.00116 -0.00066 2.09298 A81 2.10122 -0.00017 0.00071 -0.00139 -0.00068 2.10054 A82 2.09080 0.00005 -0.00033 0.00056 0.00023 2.09103 A83 2.09116 0.00012 -0.00038 0.00083 0.00045 2.09161 A84 3.14153 0.00002 0.00052 -0.00102 -0.00050 3.14103 A85 3.14199 -0.00002 -0.00042 0.00002 -0.00040 3.14160 D1 0.00626 0.00001 0.00030 -0.00079 -0.00049 0.00578 D2 -3.13895 0.00001 -0.00155 0.00239 0.00084 -3.13811 D3 -0.00678 0.00002 0.00009 0.00088 0.00097 -0.00581 D4 3.12589 0.00000 0.00069 -0.00051 0.00018 3.12607 D5 -2.89633 -0.00005 0.00188 -0.00180 0.00008 -2.89624 D6 -0.81858 0.00024 0.00244 -0.00093 0.00151 -0.81707 D7 1.30369 -0.00003 0.00117 -0.00004 0.00113 1.30482 D8 3.02922 -0.00006 0.00085 -0.00183 -0.00099 3.02823 D9 0.01492 -0.00007 -0.00063 -0.00094 -0.00157 0.01335 D10 -1.02053 -0.00012 -0.00412 0.00305 -0.00108 -1.02160 D11 1.05674 0.00003 -0.00268 0.00230 -0.00039 1.05635 D12 3.12550 0.00004 -0.00294 0.00289 -0.00005 3.12545 D13 1.96506 -0.00011 -0.00228 0.00189 -0.00039 1.96467 D14 -2.24086 0.00005 -0.00084 0.00114 0.00030 -2.24056 D15 -0.17210 0.00006 -0.00110 0.00173 0.00063 -0.17146 D16 -0.02079 0.00008 0.00055 0.00114 0.00169 -0.01909 D17 3.12957 0.00004 0.00150 -0.00176 -0.00025 3.12931 D18 -3.01923 -0.00002 -0.00118 0.00216 0.00097 -3.01825 D19 0.13113 -0.00006 -0.00023 -0.00074 -0.00097 0.13015 D20 -0.00381 -0.00003 -0.00060 0.00046 -0.00015 -0.00396 D21 3.14157 -0.00004 0.00133 -0.00287 -0.00154 3.14003 D22 -0.00167 0.00005 0.00069 0.00025 0.00094 -0.00072 D23 -3.13470 0.00001 -0.00020 0.00032 0.00012 -3.13458 D24 -0.00466 0.00004 0.00056 0.00043 0.00099 -0.00367 D25 3.13228 0.00002 0.00042 -0.00021 0.00020 3.13248 D26 0.01653 -0.00003 -0.00017 -0.00082 -0.00099 0.01554 D27 -3.13432 0.00001 -0.00119 0.00225 0.00107 -3.13325 D28 -0.00725 -0.00001 -0.00026 0.00023 -0.00003 -0.00728 D29 3.13909 0.00002 -0.00011 0.00089 0.00077 3.13986 D30 -0.92570 0.00001 -0.00262 -0.00311 -0.00573 -0.93143 D31 1.22765 0.00002 -0.00122 -0.00453 -0.00576 1.22189 D32 -3.00599 0.00006 -0.00197 -0.00332 -0.00528 -3.01128 D33 -2.99028 -0.00029 -0.00456 -0.00302 -0.00758 -2.99786 D34 -0.83693 -0.00027 -0.00316 -0.00444 -0.00760 -0.84454 D35 1.21261 -0.00024 -0.00391 -0.00322 -0.00713 1.20547 D36 1.16778 0.00015 -0.00182 -0.00358 -0.00540 1.16238 D37 -2.96206 0.00017 -0.00042 -0.00501 -0.00542 -2.96749 D38 -0.91252 0.00020 -0.00116 -0.00379 -0.00495 -0.91748 D39 1.27878 0.00029 0.01016 0.00156 0.01172 1.29049 D40 -0.80029 0.00001 0.00909 0.00111 0.01021 -0.79009 D41 -2.91202 0.00006 0.00896 0.00166 0.01062 -2.90140 D42 -2.95872 0.00041 0.01199 0.00149 0.01348 -2.94524 D43 1.24539 0.00013 0.01093 0.00104 0.01197 1.25737 D44 -0.86633 0.00018 0.01080 0.00158 0.01238 -0.85395 D45 -0.84333 0.00019 0.01026 0.00077 0.01103 -0.83230 D46 -2.92240 -0.00010 0.00920 0.00032 0.00952 -2.91288 D47 1.24906 -0.00004 0.00907 0.00087 0.00994 1.25900 D48 -3.04967 0.00002 0.00483 0.00047 0.00530 -3.04437 D49 0.09183 0.00001 0.00233 0.00382 0.00615 0.09798 D50 1.17619 0.00005 0.00334 0.00156 0.00490 1.18109 D51 -1.96549 0.00003 0.00083 0.00492 0.00575 -1.95974 D52 -0.94418 0.00013 0.00545 0.00074 0.00619 -0.93798 D53 2.19732 0.00011 0.00295 0.00410 0.00704 2.20437 D54 1.10505 0.00009 0.00265 -0.00080 0.00184 1.10689 D55 -0.99625 0.00011 0.00238 -0.00024 0.00214 -0.99412 D56 -3.08791 0.00008 0.00269 -0.00104 0.00165 -3.08626 D57 -1.06373 -0.00007 0.00111 0.00034 0.00145 -1.06227 D58 3.11815 -0.00005 0.00085 0.00090 0.00175 3.11990 D59 1.02650 -0.00008 0.00116 0.00011 0.00126 1.02776 D60 -3.12935 0.00000 0.00210 -0.00085 0.00125 -3.12810 D61 1.05253 0.00002 0.00184 -0.00029 0.00154 1.05407 D62 -1.03912 -0.00001 0.00215 -0.00109 0.00106 -1.03807 D63 1.86514 0.00004 0.00096 -0.00170 -0.00074 1.86440 D64 -1.28049 0.00005 -0.00110 0.00184 0.00075 -1.27974 D65 -2.25333 -0.00003 0.00250 -0.00365 -0.00115 -2.25448 D66 0.88422 -0.00002 0.00043 -0.00010 0.00033 0.88456 D67 -0.17013 -0.00003 0.00156 -0.00259 -0.00103 -0.17116 D68 2.96742 -0.00003 -0.00050 0.00096 0.00046 2.96788 D69 0.00680 0.00000 0.00007 0.00012 0.00018 0.00698 D70 3.13932 0.00000 -0.00090 0.00148 0.00058 3.13989 D71 -3.13471 0.00002 0.00246 -0.00309 -0.00063 -3.13534 D72 -0.00219 0.00002 0.00149 -0.00173 -0.00024 -0.00242 D73 -3.14120 -0.00001 0.00062 -0.00132 -0.00070 3.14128 D74 0.00908 0.00001 0.00055 -0.00104 -0.00049 0.00859 D75 0.00031 -0.00003 -0.00175 0.00186 0.00010 0.00041 D76 -3.13260 -0.00001 -0.00182 0.00213 0.00032 -3.13228 D77 3.13531 -0.00001 -0.00124 0.00176 0.00052 3.13584 D78 -0.00462 -0.00000 -0.00093 0.00142 0.00050 -0.00413 D79 0.00266 -0.00000 -0.00028 0.00042 0.00014 0.00280 D80 -3.13728 0.00000 0.00003 0.00009 0.00012 -3.13716 D81 0.00094 0.00002 0.00083 -0.00072 0.00011 0.00105 D82 -3.13946 0.00000 0.00051 -0.00073 -0.00022 -3.13967 D83 3.13372 -0.00000 0.00090 -0.00101 -0.00011 3.13360 D84 -0.00668 -0.00002 0.00058 -0.00102 -0.00044 -0.00712 D85 0.00631 -0.00004 -0.00045 -0.00083 -0.00129 0.00502 D86 -3.12543 -0.00003 -0.00111 0.00070 -0.00041 -3.12584 D87 3.13862 -0.00000 0.00052 -0.00092 -0.00040 3.13822 D88 0.00689 0.00001 -0.00014 0.00061 0.00047 0.00736 D89 -2.95291 0.00001 0.00081 -0.00073 0.00008 -2.95283 D90 0.18821 0.00002 0.00123 -0.00100 0.00023 0.18845 D91 0.19831 -0.00003 -0.00020 -0.00064 -0.00084 0.19747 D92 -2.94375 -0.00002 0.00022 -0.00091 -0.00069 -2.94444 D93 3.14068 0.00001 0.00046 -0.00032 0.00014 3.14082 D94 -0.00128 -0.00001 -0.00075 0.00084 0.00009 -0.00119 D95 -0.00258 0.00001 0.00014 0.00002 0.00016 -0.00241 D96 3.13865 -0.00001 -0.00106 0.00118 0.00012 3.13877 D97 3.14079 -0.00002 -0.00073 0.00047 -0.00026 3.14053 D98 -0.00044 0.00000 0.00048 -0.00069 -0.00022 -0.00065 D99 -0.00198 -0.00001 -0.00042 0.00048 0.00006 -0.00192 D100 3.13998 0.00001 0.00079 -0.00068 0.00011 3.14009 D101 -3.13387 0.00001 0.00018 0.00009 0.00027 -3.13360 D102 0.02067 0.00001 -0.00013 0.00068 0.00054 0.02122 D103 0.00819 0.00000 -0.00024 0.00036 0.00012 0.00831 D104 -3.12045 0.00001 -0.00056 0.00094 0.00039 -3.12006 D105 3.13567 -0.00001 -0.00010 -0.00021 -0.00031 3.13536 D106 -0.00289 -0.00001 0.00008 -0.00054 -0.00046 -0.00336 D107 -0.00638 -0.00000 0.00031 -0.00047 -0.00016 -0.00654 D108 3.13824 -0.00000 0.00050 -0.00081 -0.00031 3.13793 D109 -0.00465 0.00000 0.00004 -0.00002 0.00002 -0.00463 D110 -3.13947 0.00000 -0.00012 0.00017 0.00005 -3.13942 D111 3.12416 -0.00000 0.00035 -0.00060 -0.00025 3.12391 D112 -0.01065 -0.00000 0.00019 -0.00041 -0.00022 -0.01088 D113 0.00108 -0.00000 -0.00019 0.00024 0.00006 0.00114 D114 -3.13885 0.00000 0.00009 -0.00008 0.00001 -3.13884 D115 3.13961 0.00000 -0.00037 0.00058 0.00021 3.13982 D116 -0.00032 0.00000 -0.00009 0.00025 0.00016 -0.00016 D117 -0.00077 -0.00000 0.00009 -0.00021 -0.00012 -0.00089 D118 -3.13900 -0.00000 -0.00017 0.00006 -0.00011 -3.13911 D119 3.13408 -0.00000 0.00025 -0.00040 -0.00014 3.13393 D120 -0.00416 -0.00000 -0.00001 -0.00012 -0.00013 -0.00429 D121 0.00254 0.00000 -0.00002 0.00010 0.00008 0.00263 D122 3.14078 0.00000 0.00024 -0.00017 0.00007 3.14085 D123 -3.14070 0.00000 -0.00029 0.00043 0.00013 -3.14057 D124 -0.00247 0.00000 -0.00003 0.00015 0.00012 -0.00234 Item Value Threshold Converged? Maximum Force 0.000694 0.000002 NO RMS Force 0.000152 0.000001 NO Maximum Displacement 0.081681 0.000006 NO RMS Displacement 0.013644 0.000004 NO Predicted change in Energy=-1.447947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759809 -1.552694 2.614711 2 9 0 -3.556810 -0.926486 1.739923 3 9 0 -6.937134 -0.984804 -1.494917 4 8 0 -0.780902 0.303928 -1.219119 5 7 0 -2.204046 2.005032 0.783556 6 7 0 1.568994 -1.037124 0.239771 7 7 0 -1.991426 2.743052 -0.325402 8 7 0 -3.830751 3.466402 0.758885 9 7 0 8.694564 0.784039 -1.733908 10 6 0 -1.506013 -0.180559 -0.114407 11 6 0 -0.867905 -1.538454 0.295044 12 6 0 -1.388872 0.834130 1.048341 13 6 0 -2.975151 -0.398258 -0.489229 14 6 0 -0.786419 -2.493568 -0.898220 15 6 0 0.499250 -1.350599 0.901726 16 6 0 -3.934580 -0.765306 0.452545 17 6 0 -3.417862 -0.237257 -1.802776 18 6 0 2.669531 -0.933466 1.066993 19 6 0 -5.269927 -0.968548 0.150880 20 6 0 -4.749464 -0.431803 -2.159192 21 6 0 -3.308711 2.439023 1.408574 22 6 0 2.417814 -1.175675 2.390066 23 6 0 -5.650271 -0.794225 -1.171044 24 6 0 3.973579 -0.573796 0.479173 25 6 0 -2.990914 3.607828 -0.295696 26 6 0 5.159138 -0.671274 1.219995 27 6 0 4.032067 -0.125569 -0.846574 28 6 0 6.375868 -0.320647 0.656728 29 6 0 5.244249 0.226086 -1.421348 30 6 0 6.419477 0.130142 -0.668110 31 6 0 7.679513 0.492429 -1.258777 32 1 0 -1.519346 -1.968473 1.062934 33 1 0 -0.344725 1.144288 1.135267 34 1 0 -1.722059 0.408217 1.994653 35 1 0 -0.128088 -2.078336 -1.662008 36 1 0 -1.777239 -2.652148 -1.330040 37 1 0 -0.388132 -3.458119 -0.576410 38 1 0 -1.020366 1.239777 -1.338418 39 1 0 -2.692008 0.039359 -2.558328 40 1 0 -5.980836 -1.249408 0.917612 41 1 0 -5.089849 -0.307796 -3.179988 42 1 0 -3.679290 1.985995 2.317618 43 1 0 3.097598 -1.145365 3.228616 44 1 0 -3.110361 4.364497 -1.057678 45 1 0 5.138021 -1.034999 2.241434 46 1 0 3.114281 -0.054410 -1.418219 47 1 0 7.291040 -0.399369 1.232456 48 1 0 5.286263 0.575125 -2.446914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448662 0.000000 3 F 8.743825 4.679122 0.000000 4 O 4.529800 4.239753 6.295720 0.000000 5 N 4.979455 3.367254 6.044227 2.988277 0.000000 6 N 2.561431 5.341962 8.681365 3.073889 4.877115 7 N 5.887868 4.492382 6.302753 2.865908 1.348951 8 N 7.050437 4.509428 5.877285 4.818228 2.186866 9 N 9.345113 12.848718 15.733274 9.501578 11.252029 10 C 3.803260 2.863689 5.661245 1.407445 2.463818 11 C 2.833816 3.113260 6.351852 2.386342 3.818404 12 C 3.573132 2.877153 6.368666 2.406682 1.451079 13 C 4.991703 2.363571 4.129498 2.416720 2.826727 14 C 3.951804 4.134079 6.361110 2.815846 5.007538 15 C 1.744434 4.163420 7.821605 2.978965 4.310688 16 C 5.228024 1.351307 3.585543 3.726044 3.283152 17 C 6.220732 3.611794 3.610939 2.754468 3.631848 18 C 2.534938 6.262604 9.942537 4.320063 5.697970 19 C 6.539833 2.337006 2.342753 4.862863 4.317648 20 C 7.375543 4.107338 2.352227 4.144215 4.590978 21 C 5.825927 3.390869 5.772201 4.225307 1.341373 22 C 1.715105 6.015057 10.131366 5.044524 5.836040 23 C 7.483071 3.588008 1.340608 4.991894 4.851059 24 C 3.980839 7.643340 11.095478 5.124421 6.701198 25 C 7.012088 5.002397 6.172767 4.080762 2.086361 26 C 4.698534 8.735170 12.401163 6.494949 7.846627 27 C 4.972409 8.057449 11.021887 4.846434 6.788659 28 C 6.073858 10.009917 13.502100 7.424841 8.890433 29 C 6.289994 9.422350 12.241640 6.029046 7.968899 30 C 6.755789 10.317044 13.428544 7.223523 8.943584 31 C 8.189550 11.715821 14.693003 8.462608 10.205089 32 H 2.788446 2.386485 6.071461 3.304069 4.041734 33 H 3.268403 3.869263 7.410179 2.537634 2.078859 34 H 3.223246 2.283118 6.427645 3.350370 2.061282 35 H 4.399431 4.965483 6.898321 2.509482 5.192714 36 H 4.817310 3.945814 5.425102 3.121438 5.132131 37 H 3.889944 4.670661 7.060479 3.836709 5.915494 38 H 5.156951 4.538989 6.323084 0.973339 2.547447 39 H 6.419502 4.489510 4.494536 2.348575 3.907706 40 H 6.957617 2.579996 2.608605 5.832477 4.987334 41 H 8.327473 5.190232 2.590418 4.773493 5.420952 42 H 5.684733 2.971746 5.828775 4.872219 2.128392 43 H 2.451133 6.822409 11.092042 6.076641 6.634060 44 H 7.967296 6.001698 6.591691 4.684086 3.127080 45 H 4.424486 8.709958 12.640103 6.985829 8.079179 46 H 4.904377 7.432215 10.094675 3.916695 6.113405 47 H 6.774788 10.872498 14.499042 8.465287 9.805065 48 H 7.115929 9.898705 12.359252 6.196089 8.281624 6 7 8 9 10 6 N 0.000000 7 N 5.223576 0.000000 8 N 7.050424 2.254336 0.000000 9 N 7.614841 10.955000 13.049621 0.000000 10 C 3.211668 2.971136 4.412186 10.373283 0.000000 11 C 2.488547 4.469737 5.834569 10.047460 1.555220 12 C 3.592263 2.427802 3.602141 10.460359 1.547676 13 C 4.646380 3.295813 4.150354 11.795309 1.531748 14 C 2.994031 5.403921 6.894578 10.066287 2.546014 15 C 1.296458 4.946442 6.478643 8.869409 2.534284 16 C 5.514389 4.085294 4.244052 12.910319 2.561504 17 C 5.447984 3.619336 4.522132 12.155602 2.551269 18 C 1.380660 6.097546 7.855408 6.862645 4.404287 19 C 6.839843 4.975077 4.702094 14.199683 3.854654 20 C 6.785599 4.587947 4.955321 13.505593 3.842426 21 C 6.102599 2.198714 1.322925 12.517699 3.525820 22 C 2.315914 6.493965 7.953251 7.761780 4.760153 23 C 7.359837 5.158933 5.018788 14.442370 4.320642 24 C 2.460491 6.872417 8.792555 5.387870 5.525658 25 C 6.531085 1.322004 1.355533 12.107545 4.073043 26 C 3.739494 8.073192 9.907123 4.831430 6.815105 27 C 2.842149 6.692016 8.792250 4.832559 5.586539 28 C 4.877830 8.964511 10.887023 3.508821 7.920752 29 C 4.226406 7.738941 9.879711 3.509086 6.887632 30 C 5.070892 8.814083 10.873552 2.596060 7.950881 31 C 6.474845 9.973142 12.058261 1.158065 9.280968 32 H 3.329092 4.934451 5.913790 10.941783 2.140782 33 H 3.036905 2.720519 4.205503 9.490558 2.159976 34 H 3.999957 3.302524 3.914869 11.070206 2.200334 35 H 2.753357 5.338945 7.093276 9.275644 2.809858 36 H 4.033595 5.492118 6.783596 11.028561 2.767684 37 H 3.218339 6.409998 7.847524 10.091139 3.493637 38 H 3.792064 2.056452 4.153890 9.733652 1.936856 39 H 5.210021 3.575854 4.903597 11.440640 2.725380 40 H 7.583170 5.779292 5.185261 15.051008 4.715034 41 H 7.521095 5.201592 5.598627 13.902996 4.717823 42 H 6.403217 3.226077 2.155040 13.075620 3.915590 43 H 3.358800 7.324548 8.681589 7.724977 5.770606 44 H 7.263419 2.101744 2.150684 12.354482 4.911337 45 H 4.092018 8.467074 10.143936 5.635712 7.100932 46 H 2.470339 5.923537 8.085133 5.651745 4.802390 47 H 5.842427 9.922999 11.784001 3.488503 8.902250 48 H 4.861657 7.884509 10.087447 3.488344 7.221264 11 12 13 14 15 11 C 0.000000 12 C 2.543230 0.000000 13 C 2.521035 2.529661 0.000000 14 C 1.530609 3.902003 3.057474 0.000000 15 C 1.507470 2.891287 3.861758 2.489805 0.000000 16 C 3.166553 3.064931 1.393616 3.836975 4.494795 17 C 3.549119 3.659719 1.395464 3.582409 4.888520 18 C 3.670882 4.426667 5.879687 4.270781 2.216175 19 C 4.441100 4.372377 2.449687 4.850582 5.830363 20 C 4.723817 4.815022 2.436819 4.641837 6.145112 21 C 4.797688 2.528089 3.429735 6.001143 5.396174 22 C 3.913652 4.508924 6.162693 4.776690 2.434469 23 C 5.057105 5.073139 2.788894 5.159386 6.513259 24 C 4.940085 5.573338 7.018082 5.314162 3.585099 25 C 5.598246 3.473669 4.010788 6.515356 6.180700 26 C 6.158960 6.721022 8.316408 6.569416 4.719887 27 C 5.225827 5.822225 7.021621 5.369161 4.127717 28 C 7.354327 7.859902 9.421295 7.644462 5.971220 29 C 6.589236 7.104039 8.295612 6.636198 5.513403 30 C 7.537760 8.025716 9.411177 7.672141 6.301275 31 C 8.921726 9.363501 10.719487 8.984330 7.721444 32 H 1.094965 2.805677 2.644647 2.158480 2.117188 33 H 2.859510 1.092701 3.455080 4.190961 2.644105 34 H 2.721723 1.089918 2.896604 4.202915 3.036797 35 H 2.160754 4.173492 3.507683 1.090499 2.737862 36 H 2.169815 4.238120 2.687373 1.092401 3.443430 37 H 2.162112 4.697307 4.007869 1.092040 2.722861 38 H 3.226455 2.448870 2.688022 3.766480 3.746668 39 H 3.736118 3.916362 2.133741 3.578121 4.907961 40 H 5.158798 5.044240 3.426047 5.641556 6.480896 41 H 5.604924 5.734108 3.423494 5.338874 6.998989 42 H 4.941299 2.860747 3.749515 6.227103 5.531528 43 H 4.948291 5.366601 7.159527 5.825291 3.493988 44 H 6.457809 4.456718 4.798463 7.242872 7.037817 45 H 6.333486 6.893289 8.584027 6.861766 4.838658 46 H 4.582081 5.210740 6.169476 4.629833 3.728356 47 H 8.291239 8.769052 10.409557 8.612246 6.866049 48 H 7.061114 7.539318 8.545816 6.978022 6.151203 16 17 18 19 20 16 C 0.000000 17 C 2.373248 0.000000 18 C 6.634765 6.765844 0.000000 19 C 1.384002 2.789570 7.992214 0.000000 20 C 2.756162 1.392136 8.105641 2.428046 0.000000 21 C 3.401974 4.181765 6.872390 4.127918 4.800663 22 C 6.653969 7.246769 1.368411 8.009882 8.521676 23 C 2.362303 2.385990 8.616688 1.386554 1.385366 24 C 7.910523 7.742994 1.474936 9.257754 9.114418 25 C 4.535931 4.151897 7.383828 5.131915 4.783694 26 C 9.126529 9.104419 2.508046 10.487934 10.471706 27 C 8.097187 7.511873 2.484138 9.393222 8.884370 28 C 10.322052 10.098181 3.778994 11.674768 11.476705 29 C 9.420469 8.682876 3.763718 10.697988 10.042486 30 C 10.452952 9.909374 4.266608 11.769454 11.282037 31 C 11.806679 11.134636 5.704586 13.107615 12.495776 32 H 2.766504 3.848866 4.314852 3.987299 4.814262 33 H 4.123071 4.470451 3.661620 5.448918 5.721821 34 H 2.941174 4.208664 4.684734 4.228753 5.208189 35 H 4.548051 3.772532 4.072450 5.563874 4.931062 36 H 3.375189 2.957503 5.336047 4.150482 3.801518 37 H 4.570260 4.588811 4.292313 5.528004 5.539404 38 H 3.964915 2.853987 4.911652 5.015324 4.168215 39 H 3.355120 1.083624 6.544879 3.873158 2.148122 40 H 2.153557 3.872182 8.657424 1.082660 3.413426 41 H 3.839174 2.167309 8.867710 3.400545 1.083174 42 H 3.333666 4.689226 7.098933 3.994272 5.199312 43 H 7.569845 8.281956 2.213765 8.917354 9.545367 44 H 5.410637 4.671816 8.123410 5.879261 5.186953 45 H 9.251213 9.497113 2.735519 10.616035 10.839359 46 H 7.327453 6.546007 2.673354 8.578617 7.907588 47 H 11.258628 11.131913 4.655210 12.620287 12.509119 48 H 9.758461 8.765653 4.633646 10.980191 10.090218 21 22 23 24 25 21 C 0.000000 22 C 6.842694 0.000000 23 C 4.753024 8.827288 0.000000 24 C 7.935529 2.536568 9.766796 0.000000 25 C 2.090846 7.703866 5.216942 8.160305 0.000000 26 C 9.022969 3.022969 11.071382 1.401381 9.329061 27 C 8.096286 3.766215 9.710822 1.400691 7.972702 28 C 10.098125 4.404739 12.173457 2.422107 10.201796 29 C 9.276781 4.947781 10.945056 2.422063 8.973359 30 C 10.211817 5.202971 12.115537 2.791810 10.039345 31 C 11.473668 6.616805 13.392025 4.229805 11.157565 32 H 4.769415 4.229779 4.840874 5.697204 5.925076 33 H 3.245959 3.819472 6.101289 4.693615 3.888316 34 H 2.642939 4.450125 5.186363 5.975059 4.134392 35 H 6.320710 4.869878 5.690737 4.865385 6.511147 36 H 5.980421 5.798071 4.298550 6.376889 6.459889 37 H 6.873589 4.677911 5.927902 5.334613 7.535308 38 H 3.771031 5.617569 5.059763 5.615352 3.252382 39 H 4.677074 7.216175 3.372053 7.350675 4.235896 40 H 4.581029 8.527067 2.163088 9.986945 5.831337 41 H 5.636699 9.388488 2.141622 9.777829 5.296865 42 H 1.081168 6.868485 4.877003 8.276402 3.151764 43 H 7.563147 1.079904 9.798241 2.941678 8.490206 44 H 3.135154 8.552261 5.751210 8.771024 1.080478 45 H 9.171138 2.727894 11.317695 2.161989 9.699096 46 H 7.447335 4.030551 8.799193 2.146684 7.207319 47 H 10.974616 5.068633 13.168533 3.406377 11.140532 48 H 9.602733 5.889794 11.095528 3.406632 9.073956 26 27 28 29 30 26 C 0.000000 27 C 2.416359 0.000000 28 C 1.385872 2.791304 0.000000 29 C 2.790912 1.386870 2.428555 0.000000 30 C 2.407418 2.407689 1.400110 1.399191 0.000000 31 C 3.721667 3.722324 2.455554 2.455174 1.437995 32 H 6.805111 6.153105 8.075564 7.532195 8.391997 33 H 5.796201 4.969561 6.895028 6.214177 7.073549 34 H 7.008300 6.439524 8.240007 7.760907 8.570429 35 H 6.183892 4.667454 7.125129 5.850665 6.981105 36 H 7.651135 6.353375 8.709552 7.589061 8.681328 37 H 6.462645 5.542296 7.557517 6.783141 7.695945 38 H 6.955851 5.256725 7.817916 6.346641 7.551945 39 H 8.741922 6.940496 9.627698 8.019461 9.305930 40 H 11.159063 10.229056 12.394305 11.560724 12.577180 41 H 11.159466 9.417397 12.090625 10.496257 11.788380 42 H 9.294281 8.598596 10.449180 9.833956 10.693169 43 H 2.917065 4.303533 4.247566 5.301995 5.276957 44 H 9.946426 8.439166 10.718130 9.330498 10.435485 45 H 1.084473 3.403821 2.133977 3.875254 3.386020 46 H 3.394427 1.083593 3.874822 2.148360 3.394267 47 H 2.149208 3.875337 1.084066 3.409285 2.156885 48 H 3.875034 2.150597 3.409141 1.084149 2.155535 31 32 33 34 35 31 C 0.000000 32 H 9.801295 0.000000 33 H 8.399093 3.327799 0.000000 34 H 9.948942 2.560830 1.782524 0.000000 35 H 8.229828 3.061532 4.272819 4.700517 0.000000 36 H 9.966123 2.502048 4.747921 4.519122 1.777403 37 H 9.008848 2.487194 4.910587 4.830971 1.774809 38 H 8.732283 4.038359 2.566072 3.506169 3.451195 39 H 10.462435 4.303495 4.513673 4.669742 3.444083 40 H 13.941872 4.521401 6.127226 4.695202 6.449513 41 H 12.937852 5.788673 6.576182 6.215432 5.482530 42 H 12.001823 4.677330 3.636723 2.534648 6.705763 43 H 6.619139 5.165642 4.634028 5.212042 5.932428 44 H 11.465371 6.865482 4.777813 5.186160 7.125255 45 H 4.587341 6.825010 6.002783 7.014590 6.637569 46 H 4.600630 5.593770 4.463394 5.937331 3.829970 47 H 2.674408 8.950627 7.790842 9.081249 8.138815 48 H 2.673229 8.068782 6.698059 8.298913 6.080471 36 37 38 39 40 36 H 0.000000 37 H 1.774025 0.000000 38 H 3.964846 4.801104 0.000000 39 H 3.096724 4.633378 2.392398 0.000000 40 H 4.968888 6.195873 5.990991 4.955752 0.000000 41 H 4.460008 6.229710 4.727267 2.501324 4.297769 42 H 6.199643 6.988955 4.581847 5.342188 4.210103 43 H 6.842206 5.654854 6.595781 8.271145 9.368540 44 H 7.147356 8.296714 3.769717 4.597150 6.607370 45 H 7.949303 6.659588 7.477679 9.246692 11.199440 46 H 5.539222 4.955883 4.333197 5.917907 9.466007 47 H 9.688915 8.461538 8.853003 10.687552 13.302796 48 H 7.845748 7.208648 6.437709 7.997015 11.899432 41 42 43 44 45 41 H 0.000000 42 H 6.121669 0.000000 43 H 10.431012 7.520741 0.000000 44 H 5.500263 4.168163 9.341823 0.000000 45 H 11.598705 9.320793 2.269368 10.395889 0.000000 46 H 8.394985 8.017003 4.773211 7.642178 4.295363 47 H 13.143989 11.278993 4.703840 11.667402 2.461210 48 H 10.439379 10.250486 6.321549 9.316255 4.959343 46 47 48 46 H 0.000000 47 H 4.958870 0.000000 48 H 2.484357 4.301922 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892379 0.0617678 0.0598244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7252691036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= 0.000037 0.001042 -0.000652 Rot= 1.000000 -0.000008 0.000031 0.000051 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= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88239808 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 -0.000029703 -0.000032524 -0.000002766 2 9 0.000021002 0.000005304 0.000091827 3 9 0.000140686 0.000037533 0.000048870 4 8 -0.000056110 0.000175115 0.000012492 5 7 0.000098083 -0.000100492 0.000119245 6 7 -0.000079371 -0.000099814 0.000139030 7 7 -0.000147983 0.000009967 -0.000038045 8 7 0.000346562 -0.000215029 -0.000022960 9 7 -0.000058449 -0.000005227 -0.000005311 10 6 0.000018178 0.000084327 -0.000041812 11 6 0.000014920 -0.000100802 0.000008191 12 6 -0.000040011 0.000064761 0.000090471 13 6 -0.000040563 0.000025112 -0.000011784 14 6 -0.000017955 -0.000116978 -0.000087215 15 6 -0.000030569 0.000117566 -0.000037019 16 6 -0.000091694 -0.000009067 -0.000077323 17 6 -0.000056617 0.000021478 -0.000062163 18 6 -0.000033365 0.000004614 0.000042766 19 6 0.000125587 0.000016233 0.000085051 20 6 0.000063288 -0.000014869 0.000035181 21 6 -0.000193721 -0.000132001 0.000196909 22 6 0.000075048 0.000039746 -0.000005333 23 6 -0.000215341 -0.000048609 -0.000126762 24 6 0.000092992 -0.000059210 0.000068079 25 6 -0.000016038 0.000283472 -0.000257075 26 6 0.000070847 0.000034139 -0.000024857 27 6 0.000026862 0.000085222 -0.000216063 28 6 -0.000110253 -0.000053696 0.000099213 29 6 -0.000063613 -0.000042733 0.000091809 30 6 0.000019663 0.000047791 -0.000143642 31 6 0.000051929 0.000002272 0.000045315 32 1 -0.000006772 0.000003864 0.000020484 33 1 0.000027902 -0.000016647 -0.000009881 34 1 0.000010306 -0.000000361 -0.000012589 35 1 0.000010232 0.000019406 0.000018464 36 1 0.000044868 -0.000028792 0.000006546 37 1 0.000003485 0.000009692 -0.000020992 38 1 -0.000041327 -0.000027083 -0.000050683 39 1 0.000036124 0.000029461 0.000030891 40 1 -0.000021287 -0.000003712 -0.000003622 41 1 -0.000022100 0.000002212 -0.000009677 42 1 -0.000002714 -0.000026028 0.000021565 43 1 0.000041566 -0.000005326 -0.000010858 44 1 0.000009745 0.000021143 -0.000026419 45 1 -0.000012291 -0.000010953 0.000027645 46 1 0.000010811 -0.000005821 0.000028956 47 1 0.000021983 -0.000001267 0.000007163 48 1 0.000005177 0.000016611 -0.000031314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346562 RMS 0.000080822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330299 RMS 0.000055368 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= 5.4798D-01 1.2661D-01 Trust test= 9.31D-01 RLast= 4.22D-02 DXMaxT set to 3.26D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00304 0.00371 0.00597 0.00676 0.00909 Eigenvalues --- 0.00989 0.01096 0.01263 0.01476 0.01515 Eigenvalues --- 0.01580 0.01676 0.01723 0.01735 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 0.02413 0.02497 Eigenvalues --- 0.02559 0.02593 0.02710 0.03939 0.04830 Eigenvalues --- 0.05005 0.05445 0.05584 0.05649 0.05716 Eigenvalues --- 0.05998 0.06571 0.07439 0.09136 0.12627 Eigenvalues --- 0.14351 0.15893 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16044 0.16132 0.16850 Eigenvalues --- 0.17228 0.18619 0.19964 0.21831 0.22248 Eigenvalues --- 0.22485 0.22555 0.23275 0.23519 0.23781 Eigenvalues --- 0.24058 0.24488 0.24608 0.24828 0.24986 Eigenvalues --- 0.25000 0.25000 0.25000 0.25155 0.26397 Eigenvalues --- 0.27807 0.28139 0.28864 0.29188 0.29654 Eigenvalues --- 0.30294 0.31856 0.32757 0.33303 0.34257 Eigenvalues --- 0.34457 0.34567 0.34600 0.34840 0.35242 Eigenvalues --- 0.35353 0.35472 0.35481 0.35498 0.35549 Eigenvalues --- 0.35619 0.35701 0.35846 0.35994 0.36069 Eigenvalues --- 0.36377 0.38883 0.39758 0.41884 0.42487 Eigenvalues --- 0.42956 0.43579 0.44652 0.45636 0.46346 Eigenvalues --- 0.46635 0.46917 0.47185 0.47510 0.47587 Eigenvalues --- 0.47917 0.48117 0.48407 0.49318 0.52150 Eigenvalues --- 0.52825 0.53396 0.54922 0.56691 0.60196 Eigenvalues --- 0.61950 0.65273 1.29240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.84983165D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61632 0.24329 0.12113 0.00324 -0.03848 RFO-DIIS coefs: 0.05449 Iteration 1 RMS(Cart)= 0.00548950 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29650 0.00004 0.00027 -0.00005 0.00023 3.29673 R2 3.24108 0.00009 -0.00000 0.00035 0.00035 3.24143 R3 2.55360 0.00009 0.00008 0.00016 0.00024 2.55384 R4 2.53338 -0.00015 -0.00012 -0.00024 -0.00036 2.53302 R5 2.65969 0.00003 -0.00025 0.00019 -0.00006 2.65963 R6 1.83934 -0.00001 -0.00002 0.00002 0.00000 1.83935 R7 2.54915 0.00021 -0.00012 0.00041 0.00028 2.54943 R8 2.74214 -0.00017 -0.00017 -0.00016 -0.00033 2.74181 R9 2.53483 -0.00003 0.00017 -0.00010 0.00006 2.53489 R10 2.44995 -0.00010 -0.00008 -0.00019 -0.00027 2.44968 R11 2.60907 0.00002 0.00007 -0.00012 -0.00006 2.60901 R12 2.49823 -0.00005 -0.00000 -0.00003 -0.00003 2.49819 R13 2.49997 0.00001 -0.00018 0.00003 -0.00015 2.49982 R14 2.56159 0.00005 0.00005 -0.00010 -0.00005 2.56154 R15 2.18843 -0.00005 0.00002 -0.00009 -0.00007 2.18836 R16 2.93894 0.00019 0.00004 0.00054 0.00058 2.93952 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 2.89269 R20 2.84871 0.00004 -0.00010 0.00017 0.00007 2.84878 R21 2.06918 0.00002 -0.00012 0.00025 0.00013 2.06931 R22 2.06491 0.00002 0.00003 0.00002 0.00005 2.06496 R23 2.05965 -0.00002 -0.00004 0.00005 0.00000 2.05965 R24 2.63355 0.00002 0.00011 -0.00018 -0.00007 2.63348 R25 2.63704 0.00002 0.00013 -0.00015 -0.00002 2.63703 R26 2.06074 -0.00000 0.00006 -0.00010 -0.00004 2.06070 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 2.61538 -0.00006 -0.00002 -0.00009 -0.00011 2.61527 R30 2.63076 -0.00001 -0.00008 0.00005 -0.00004 2.63072 R31 2.04775 0.00001 -0.00002 0.00005 0.00003 2.04779 R32 2.58592 -0.00005 -0.00003 -0.00004 -0.00008 2.58584 R33 2.78723 0.00006 0.00001 0.00011 0.00011 2.78734 R34 2.62021 0.00008 0.00001 0.00013 0.00014 2.62035 R35 2.04593 0.00001 0.00002 -0.00001 0.00001 2.04594 R36 2.61796 0.00002 0.00004 0.00001 0.00004 2.61800 R37 2.04690 0.00002 0.00003 -0.00000 0.00002 2.04692 R38 2.04311 0.00003 -0.00002 0.00008 0.00006 2.04317 R39 2.04072 0.00002 0.00002 -0.00000 0.00001 2.04074 R40 2.64823 -0.00001 0.00002 -0.00013 -0.00011 2.64812 R41 2.64692 0.00014 0.00010 0.00004 0.00014 2.64706 R42 2.04181 0.00004 -0.00004 0.00010 0.00006 2.04187 R43 2.61892 -0.00009 -0.00001 -0.00013 -0.00013 2.61879 R44 2.04936 0.00003 -0.00002 0.00012 0.00010 2.04946 R45 2.62081 -0.00007 -0.00007 -0.00002 -0.00009 2.62072 R46 2.04769 -0.00003 -0.00002 0.00001 -0.00002 2.04768 R47 2.64583 0.00010 0.00005 0.00003 0.00008 2.64591 R48 2.04859 0.00002 0.00001 0.00005 0.00005 2.04864 R49 2.64409 0.00000 0.00004 -0.00009 -0.00004 2.64405 R50 2.04875 0.00003 0.00001 0.00006 0.00007 2.04882 R51 2.71742 -0.00002 -0.00006 0.00008 0.00002 2.71744 A1 1.56110 0.00003 -0.00009 0.00012 0.00003 1.56114 A2 1.87594 0.00003 -0.00008 0.00038 0.00030 1.87624 A3 2.09779 -0.00005 -0.00024 0.00019 -0.00005 2.09774 A4 1.91330 0.00003 0.00008 -0.00013 -0.00005 1.91325 A5 2.26358 0.00001 0.00013 -0.00008 0.00004 2.26363 A6 1.94976 0.00010 -0.00001 0.00037 0.00037 1.95012 A7 1.79286 0.00012 -0.00031 0.00082 0.00051 1.79337 A8 1.79118 0.00033 -0.00033 0.00133 0.00100 1.79218 A9 1.87111 0.00013 -0.00043 0.00134 0.00091 1.87202 A10 1.90182 -0.00003 -0.00029 0.00022 -0.00007 1.90175 A11 1.92943 -0.00007 -0.00000 -0.00021 -0.00021 1.92921 A12 1.92153 -0.00012 -0.00016 -0.00022 -0.00038 1.92115 A13 1.91119 0.00003 0.00062 -0.00080 -0.00018 1.91102 A14 1.92796 0.00007 0.00024 -0.00029 -0.00005 1.92791 A15 1.94060 0.00012 0.00012 0.00026 0.00038 1.94098 A16 1.94901 -0.00005 -0.00044 0.00038 -0.00006 1.94895 A17 1.85816 -0.00004 0.00011 -0.00040 -0.00029 1.85787 A18 1.92115 -0.00003 -0.00016 0.00013 -0.00003 1.92112 A19 1.91064 -0.00000 0.00039 -0.00012 0.00027 1.91091 A20 1.88207 0.00000 0.00001 -0.00031 -0.00030 1.88177 A21 1.92775 -0.00013 -0.00021 0.00001 -0.00020 1.92755 A22 1.89894 0.00004 -0.00010 0.00027 0.00017 1.89911 A23 1.87761 0.00006 0.00023 -0.00004 0.00019 1.87780 A24 1.89461 0.00001 -0.00003 -0.00030 -0.00032 1.89429 A25 1.95299 0.00004 0.00010 -0.00003 0.00007 1.95307 A26 1.91130 -0.00001 0.00001 0.00010 0.00010 1.91141 A27 2.13220 0.00001 0.00045 -0.00046 -0.00000 2.13220 A28 2.11557 -0.00002 -0.00029 0.00022 -0.00007 2.11550 A29 2.03542 0.00002 -0.00017 0.00024 0.00007 2.03549 A30 1.91832 -0.00005 -0.00001 -0.00052 -0.00053 1.91779 A31 1.92887 0.00005 0.00010 0.00014 0.00024 1.92911 A32 1.91860 0.00001 -0.00004 0.00014 0.00010 1.91871 A33 1.90283 0.00001 0.00001 0.00018 0.00019 1.90302 A34 1.89921 0.00000 -0.00004 0.00003 -0.00001 1.89920 A35 1.89555 -0.00003 -0.00003 0.00004 0.00001 1.89556 A36 1.98903 -0.00008 0.00002 -0.00026 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0.00009 -0.00012 0.00035 0.00022 2.13965 A56 2.21814 0.00012 -0.00002 0.00036 0.00034 2.21848 A57 1.92130 -0.00005 0.00009 -0.00018 -0.00009 1.92121 A58 2.10946 0.00006 0.00002 0.00029 0.00031 2.10977 A59 2.25237 -0.00001 -0.00010 -0.00011 -0.00021 2.25216 A60 2.06663 0.00000 0.00006 -0.00003 0.00004 2.06667 A61 2.08178 0.00002 0.00002 0.00011 0.00013 2.08191 A62 2.13478 -0.00002 -0.00008 -0.00008 -0.00017 2.13461 A63 2.11803 -0.00005 -0.00004 0.00005 0.00000 2.11804 A64 2.08538 0.00002 -0.00002 -0.00007 -0.00009 2.08529 A65 2.07978 0.00003 0.00006 0.00002 0.00009 2.07986 A66 2.00165 -0.00027 0.00041 -0.00132 -0.00091 2.00074 A67 2.12449 0.00012 -0.00021 0.00062 0.00041 2.12490 A68 2.15703 0.00015 -0.00020 0.00070 0.00050 2.15753 A69 2.10632 -0.00002 -0.00004 -0.00000 -0.00004 2.10628 A70 2.09991 -0.00000 0.00001 -0.00012 -0.00011 2.09980 A71 2.07689 0.00002 0.00003 0.00012 0.00015 2.07704 A72 2.10587 -0.00003 -0.00003 -0.00014 -0.00017 2.10570 A73 2.07712 -0.00000 -0.00004 -0.00018 -0.00021 2.07691 A74 2.10019 0.00004 0.00007 0.00032 0.00038 2.10058 A75 2.08678 0.00001 -0.00004 0.00014 0.00011 2.08688 A76 2.10244 -0.00000 0.00002 0.00009 0.00011 2.10255 A77 2.09395 -0.00001 0.00002 -0.00023 -0.00022 2.09374 A78 2.08707 0.00001 -0.00003 0.00022 0.00019 2.08726 A79 2.10313 0.00000 0.00003 0.00000 0.00004 2.10317 A80 2.09298 -0.00001 0.00000 -0.00023 -0.00022 2.09276 A81 2.10054 0.00000 0.00007 -0.00024 -0.00017 2.10037 A82 2.09103 -0.00002 -0.00006 0.00006 -0.00000 2.09103 A83 2.09161 0.00002 -0.00001 0.00018 0.00017 2.09178 A84 3.14103 0.00006 0.00034 0.00220 0.00254 3.14357 A85 3.14160 0.00000 0.00002 0.00005 0.00007 3.14167 D1 0.00578 0.00002 0.00041 0.00022 0.00063 0.00640 D2 -3.13811 -0.00001 0.00014 -0.00033 -0.00019 -3.13830 D3 -0.00581 -0.00002 -0.00062 0.00024 -0.00038 -0.00619 D4 3.12607 0.00000 -0.00019 0.00026 0.00006 3.12613 D5 -2.89624 0.00001 0.00216 -0.00290 -0.00074 -2.89699 D6 -0.81707 -0.00008 0.00156 -0.00228 -0.00071 -0.81779 D7 1.30482 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-0.00019 -0.00015 -0.00034 3.13215 D26 0.01554 0.00003 0.00061 -0.00000 0.00061 0.01614 D27 -3.13325 0.00000 -0.00029 0.00050 0.00021 -3.13304 D28 -0.00728 -0.00000 -0.00007 0.00003 -0.00004 -0.00732 D29 3.13986 -0.00001 -0.00036 0.00014 -0.00022 3.13964 D30 -0.93143 0.00003 0.00499 0.00028 0.00527 -0.92616 D31 1.22189 0.00003 0.00454 0.00092 0.00547 1.22736 D32 -3.01128 -0.00002 0.00438 0.00052 0.00490 -3.00638 D33 -2.99786 0.00005 0.00567 -0.00065 0.00503 -2.99283 D34 -0.84454 0.00006 0.00523 -0.00001 0.00522 -0.83931 D35 1.20547 0.00001 0.00507 -0.00041 0.00466 1.21013 D36 1.16238 0.00003 0.00508 0.00037 0.00545 1.16783 D37 -2.96749 0.00003 0.00464 0.00101 0.00565 -2.96184 D38 -0.91748 -0.00001 0.00447 0.00061 0.00508 -0.91240 D39 1.29049 -0.00007 -0.00061 -0.00064 -0.00124 1.28925 D40 -0.79009 -0.00005 -0.00034 -0.00080 -0.00114 -0.79122 D41 -2.90140 -0.00006 -0.00039 -0.00070 -0.00109 -2.90249 D42 -2.94524 -0.00001 -0.00139 0.00099 -0.00040 -2.94564 D43 1.25737 0.00002 -0.00113 0.00084 -0.00029 1.25708 D44 -0.85395 0.00001 -0.00118 0.00093 -0.00025 -0.85419 D45 -0.83230 -0.00001 -0.00056 -0.00034 -0.00090 -0.83320 D46 -2.91288 0.00002 -0.00030 -0.00050 -0.00079 -2.91367 D47 1.25900 0.00001 -0.00035 -0.00040 -0.00075 1.25825 D48 -3.04437 0.00006 0.00075 -0.00006 0.00068 -3.04369 D49 0.09798 0.00006 0.00022 0.00065 0.00087 0.09885 D50 1.18109 -0.00007 0.00090 -0.00109 -0.00020 1.18090 D51 -1.95974 -0.00007 0.00037 -0.00038 -0.00002 -1.95975 D52 -0.93798 0.00002 0.00054 -0.00011 0.00043 -0.93756 D53 2.20437 0.00002 0.00001 0.00060 0.00061 2.20498 D54 1.10689 -0.00001 -0.00066 0.00047 -0.00019 1.10670 D55 -0.99412 -0.00002 -0.00073 0.00049 -0.00024 -0.99435 D56 -3.08626 -0.00003 -0.00073 0.00026 -0.00047 -3.08673 D57 -1.06227 0.00000 -0.00006 -0.00031 -0.00037 -1.06264 D58 3.11990 -0.00001 -0.00013 -0.00028 -0.00041 3.11949 D59 1.02776 -0.00002 -0.00013 -0.00051 -0.00065 1.02711 D60 -3.12810 0.00002 -0.00021 0.00006 -0.00015 -3.12825 D61 1.05407 0.00001 -0.00028 0.00008 -0.00019 1.05388 D62 -1.03807 -0.00000 -0.00028 -0.00015 -0.00043 -1.03849 D63 1.86440 -0.00006 0.00029 -0.00174 -0.00145 1.86296 D64 -1.27974 -0.00008 -0.00000 -0.00235 -0.00236 -1.28210 D65 -2.25448 0.00003 0.00002 -0.00103 -0.00102 -2.25550 D66 0.88456 0.00000 -0.00028 -0.00165 -0.00192 0.88263 D67 -0.17116 0.00001 0.00040 -0.00129 -0.00088 -0.17204 D68 2.96788 -0.00001 0.00011 -0.00190 -0.00179 2.96609 D69 0.00698 0.00001 0.00012 0.00023 0.00035 0.00733 D70 3.13989 0.00000 -0.00019 0.00052 0.00033 3.14022 D71 -3.13534 0.00002 0.00062 -0.00045 0.00017 -3.13517 D72 -0.00242 0.00001 0.00031 -0.00016 0.00015 -0.00227 D73 3.14128 -0.00001 0.00019 -0.00076 -0.00057 3.14071 D74 0.00859 -0.00001 0.00031 -0.00092 -0.00061 0.00798 D75 0.00041 -0.00002 -0.00031 -0.00009 -0.00040 0.00001 D76 -3.13228 -0.00002 -0.00019 -0.00025 -0.00044 -3.13272 D77 3.13584 -0.00001 -0.00042 0.00054 0.00012 3.13596 D78 -0.00413 -0.00001 -0.00031 0.00042 0.00012 -0.00401 D79 0.00280 0.00000 -0.00012 0.00026 0.00014 0.00294 D80 -3.13716 0.00000 -0.00000 0.00014 0.00014 -3.13702 D81 0.00105 0.00001 0.00013 0.00022 0.00035 0.00140 D82 -3.13967 0.00000 0.00017 -0.00020 -0.00003 -3.13970 D83 3.13360 0.00001 0.00000 0.00038 0.00038 3.13398 D84 -0.00712 0.00000 0.00004 -0.00004 0.00001 -0.00711 D85 0.00502 0.00001 0.00074 -0.00065 0.00009 0.00511 D86 -3.12584 -0.00001 0.00026 -0.00066 -0.00040 -3.12624 D87 3.13822 0.00002 0.00019 0.00027 0.00046 3.13868 D88 0.00736 -0.00000 -0.00029 0.00026 -0.00003 0.00733 D89 -2.95283 -0.00001 -0.00006 -0.00029 -0.00035 -2.95318 D90 0.18845 0.00000 -0.00004 0.00008 0.00004 0.18849 D91 0.19747 -0.00001 0.00052 -0.00125 -0.00073 0.19674 D92 -2.94444 -0.00000 0.00054 -0.00088 -0.00034 -2.94478 D93 3.14082 0.00001 -0.00006 0.00030 0.00024 3.14106 D94 -0.00119 -0.00001 -0.00009 -0.00011 -0.00020 -0.00139 D95 -0.00241 0.00001 -0.00018 0.00042 0.00024 -0.00217 D96 3.13877 -0.00001 -0.00020 0.00000 -0.00020 3.13857 D97 3.14053 -0.00002 0.00005 -0.00053 -0.00048 3.14004 D98 -0.00065 0.00000 0.00008 -0.00011 -0.00003 -0.00069 D99 -0.00192 -0.00001 0.00001 -0.00013 -0.00011 -0.00203 D100 3.14009 0.00001 0.00004 0.00030 0.00033 3.14042 D101 -3.13360 0.00001 0.00002 0.00027 0.00029 -3.13331 D102 0.02122 0.00000 0.00002 0.00030 0.00032 0.02154 D103 0.00831 -0.00000 -0.00000 -0.00010 -0.00010 0.00821 D104 -3.12006 -0.00001 -0.00000 -0.00006 -0.00007 -3.12013 D105 3.13536 -0.00001 -0.00002 -0.00028 -0.00030 3.13506 D106 -0.00336 -0.00001 -0.00001 -0.00031 -0.00032 -0.00368 D107 -0.00654 0.00000 0.00000 0.00008 0.00008 -0.00646 D108 3.13793 0.00000 0.00001 0.00005 0.00006 3.13799 D109 -0.00463 0.00000 0.00000 0.00009 0.00009 -0.00454 D110 -3.13942 -0.00000 0.00001 -0.00001 0.00000 -3.13942 D111 3.12391 0.00000 0.00000 0.00005 0.00006 3.12397 D112 -0.01088 0.00000 0.00001 -0.00005 -0.00004 -0.01091 D113 0.00114 -0.00000 0.00000 -0.00005 -0.00005 0.00109 D114 -3.13884 0.00000 0.00000 0.00004 0.00004 -3.13880 D115 3.13982 -0.00000 -0.00001 -0.00002 -0.00003 3.13979 D116 -0.00016 0.00000 -0.00001 0.00007 0.00006 -0.00010 D117 -0.00089 -0.00000 -0.00000 -0.00006 -0.00006 -0.00095 D118 -3.13911 -0.00000 0.00000 -0.00019 -0.00018 -3.13930 D119 3.13393 0.00000 -0.00001 0.00004 0.00003 3.13397 D120 -0.00429 -0.00000 -0.00001 -0.00009 -0.00009 -0.00438 D121 0.00263 0.00000 0.00000 0.00004 0.00004 0.00266 D122 3.14085 0.00000 -0.00000 0.00017 0.00016 3.14101 D123 -3.14057 -0.00000 -0.00000 -0.00005 -0.00005 -3.14062 D124 -0.00234 0.00000 -0.00000 0.00008 0.00008 -0.00227 Item Value Threshold Converged? Maximum Force 0.000330 0.000002 NO RMS Force 0.000055 0.000001 NO Maximum Displacement 0.024692 0.000006 NO RMS Displacement 0.005490 0.000004 NO Predicted change in Energy=-2.372905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756279 -1.553656 2.611489 2 9 0 -3.551454 -0.925375 1.742124 3 9 0 -6.942176 -0.985514 -1.481851 4 8 0 -0.785585 0.303650 -1.226614 5 7 0 -2.200550 2.004845 0.780098 6 7 0 1.569050 -1.037688 0.238075 7 7 0 -1.990635 2.742241 -0.329973 8 7 0 -3.825423 3.467616 0.759193 9 7 0 8.695585 0.786236 -1.727822 10 6 0 -1.506694 -0.181064 -0.119425 11 6 0 -0.867744 -1.539300 0.288752 12 6 0 -1.385579 0.833578 1.042926 13 6 0 -2.977112 -0.398559 -0.489295 14 6 0 -0.783275 -2.492792 -0.905780 15 6 0 0.498226 -1.351028 0.898066 16 6 0 -3.933476 -0.765005 0.455768 17 6 0 -3.423998 -0.238152 -1.801490 18 6 0 2.668322 -0.933638 1.066879 19 6 0 -5.269727 -0.968393 0.158502 20 6 0 -4.756668 -0.433172 -2.153549 21 6 0 -3.303338 2.439726 1.407878 22 6 0 2.414671 -1.175923 2.389526 23 6 0 -5.654397 -0.795050 -1.162374 24 6 0 3.973210 -0.573939 0.480795 25 6 0 -2.988786 3.608449 -0.297976 26 6 0 5.157624 -0.670621 1.223442 27 6 0 4.033407 -0.126041 -0.845065 28 6 0 6.374978 -0.319673 0.661898 29 6 0 5.246329 0.225921 -1.417976 30 6 0 6.420503 0.130780 -0.663036 31 6 0 7.681312 0.493600 -1.251749 32 1 0 -1.519943 -1.970863 1.055231 33 1 0 -0.340866 1.142808 1.126630 34 1 0 -1.716343 0.407992 1.990235 35 1 0 -0.124213 -2.075279 -1.667659 36 1 0 -1.773127 -2.652184 -1.339462 37 1 0 -0.384049 -3.457232 -0.584824 38 1 0 -1.025951 1.239308 -1.345608 39 1 0 -2.700281 0.038405 -2.559138 40 1 0 -5.978287 -1.248652 0.927631 41 1 0 -5.100497 -0.309647 -3.173262 42 1 0 -3.672149 1.987202 2.317931 43 1 0 3.093412 -1.145653 3.228931 44 1 0 -3.109562 4.365121 -1.059795 45 1 0 5.134984 -1.034046 2.245015 46 1 0 3.116301 -0.055549 -1.417868 47 1 0 7.289408 -0.397732 1.238946 48 1 0 5.289882 0.574755 -2.443589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439268 0.000000 3 F 8.737530 4.679169 0.000000 4 O 4.534090 4.239569 6.295292 0.000000 5 N 4.975918 3.366991 6.044971 2.987153 0.000000 6 N 2.561234 5.338009 8.683423 3.080390 4.874493 7 N 5.886635 4.492344 6.304026 2.864059 1.349101 8 N 7.045294 4.509943 5.879353 4.816090 2.186400 9 N 9.345442 12.843679 15.739732 9.506665 11.247241 10 C 3.803018 2.863635 5.661078 1.407414 2.463489 11 C 2.834214 3.113116 6.351412 2.387373 3.818214 12 C 3.570270 2.876423 6.368623 2.406580 1.450905 13 C 4.988719 2.363606 4.129336 2.416512 2.826793 14 C 3.952643 4.138962 6.366774 2.814788 5.007953 15 C 1.744555 4.158548 7.820306 2.983353 4.308038 16 C 5.221390 1.351434 3.585424 3.725809 3.283335 17 C 6.219297 3.611886 3.610858 2.754134 3.632142 18 C 2.534986 6.256328 9.942856 4.326715 5.694106 19 C 6.532413 2.337129 2.342677 4.862527 4.318144 20 C 7.372494 4.107441 2.352171 4.143865 4.591726 21 C 5.820333 3.390751 5.772690 4.224032 1.341406 22 C 1.715288 6.006376 10.127902 5.050469 5.831621 23 C 7.477587 3.588240 1.340416 4.991653 4.851976 24 C 3.980998 7.637737 11.098063 5.131426 6.697389 25 C 7.009839 5.003416 6.175383 4.078990 2.086889 26 C 4.698751 8.728228 12.402537 6.501823 7.842028 27 C 4.972466 8.053732 11.027584 4.853132 6.785576 28 C 6.073993 10.003390 13.505020 7.431599 8.885777 29 C 6.289995 9.418742 12.248727 6.035449 7.965683 30 C 6.755980 10.312138 13.434201 7.230160 8.939649 31 C 8.189747 11.711183 14.699902 8.469065 10.201150 32 H 2.788761 2.385771 6.066985 3.304468 4.042917 33 H 3.267943 3.868345 7.410211 2.537660 2.078850 34 H 3.216813 2.281898 6.427018 3.350420 2.061268 35 H 4.399826 4.969394 6.907006 2.508234 5.191349 36 H 4.818161 3.954805 5.432967 3.118482 5.134505 37 H 3.891063 4.675194 7.065626 3.836321 5.915824 38 H 5.160970 4.538514 6.322192 0.973340 2.546440 39 H 6.420113 4.489345 4.494734 2.347773 3.907316 40 H 6.948582 2.580199 2.608433 5.832201 4.987816 41 H 8.325427 5.190345 2.590261 4.773263 5.421773 42 H 5.677572 2.971402 5.828247 4.871386 2.128578 43 H 2.451508 6.812735 11.087386 6.082678 6.629363 44 H 7.965863 6.002947 6.595177 4.682334 3.127685 45 H 4.424630 8.701661 12.639211 6.992479 8.074088 46 H 4.904055 7.429745 10.101578 3.923049 6.111071 47 H 6.775087 10.865352 14.501248 8.472097 9.800113 48 H 7.116003 9.896454 12.368614 6.202082 8.279123 6 7 8 9 10 6 N 0.000000 7 N 5.223207 0.000000 8 N 7.047671 2.253641 0.000000 9 N 7.614391 10.953320 13.044181 0.000000 10 C 3.212757 2.970563 4.411501 10.373481 0.000000 11 C 2.488403 4.469373 5.834242 10.046489 1.555528 12 C 3.588767 2.427744 3.601597 10.455101 1.547652 13 C 4.648133 3.295929 4.150381 11.797862 1.531743 14 C 2.993186 5.403225 6.895887 10.063626 2.546718 15 C 1.296315 4.945438 6.475535 8.869040 2.534523 16 C 5.513578 4.085682 4.244858 12.909981 2.561466 17 C 5.452486 3.619756 4.522273 12.163021 2.551207 18 C 1.380631 6.096652 7.850760 6.862668 4.405047 19 C 6.839591 4.975928 4.703724 14.200946 3.854549 20 C 6.789699 4.589075 4.956554 13.514115 3.842337 21 C 6.099263 2.198825 1.322846 12.511626 3.525497 22 C 2.315799 6.492642 7.947277 7.762248 4.760428 23 C 7.361951 5.160278 5.020746 14.447912 4.320667 24 C 2.460480 6.871814 8.788079 5.387847 5.526659 25 C 6.530529 1.321986 1.355508 12.105117 4.072947 26 C 3.739458 8.072071 9.901296 4.832139 6.815870 27 C 2.842067 6.691893 8.789153 4.831916 5.587691 28 C 4.877716 8.963403 10.881231 3.509845 7.921516 29 C 4.226298 7.738815 9.876504 3.508180 6.888773 30 C 5.070889 8.813507 10.869048 2.596033 7.951931 31 C 6.474887 9.972593 12.053780 1.158029 9.282068 32 H 3.328729 4.934945 5.914383 10.940931 2.140880 33 H 3.031810 2.720591 4.204983 9.483274 2.159733 34 H 3.994229 3.302623 3.914713 11.062335 2.200364 35 H 2.752373 5.336800 7.093113 9.272579 2.810041 36 H 4.033035 5.492376 6.787357 11.025765 2.768738 37 H 3.216512 6.409331 7.848754 10.087280 3.494309 38 H 3.798262 2.054492 4.151215 9.739591 1.937033 39 H 5.216278 3.575403 4.902729 11.450594 2.724889 40 H 7.581708 5.780153 5.187136 15.050406 4.714999 41 H 7.526627 5.202841 5.599798 13.914817 4.717826 42 H 6.398900 3.226293 2.155176 13.067948 3.915518 43 H 3.358654 7.323185 8.674798 7.725668 5.770866 44 H 7.263899 2.101994 2.150974 12.353792 4.911343 45 H 4.091907 8.465538 10.137135 5.636909 7.101410 46 H 2.469966 5.923845 8.083305 5.650936 4.803519 47 H 5.842412 9.921700 11.777543 3.490104 8.903006 48 H 4.861674 7.884877 10.085397 3.486526 7.222634 11 12 13 14 15 11 C 0.000000 12 C 2.543124 0.000000 13 C 2.521127 2.529593 0.000000 14 C 1.530748 3.901917 3.061404 0.000000 15 C 1.507509 2.888288 3.861339 2.489925 0.000000 16 C 3.166408 3.064637 1.393577 3.842243 4.492109 17 C 3.549159 3.659844 1.395454 3.585961 4.889778 18 C 3.670977 4.422413 5.880384 4.270347 2.216309 19 C 4.440760 4.372174 2.449578 4.856412 5.827748 20 C 4.723567 4.815220 2.436752 4.646162 6.145626 21 C 4.797625 2.527984 3.429512 6.002788 5.392738 22 C 3.914019 4.504811 6.161431 4.777033 2.434723 23 C 5.056849 5.073321 2.788924 5.164881 6.512242 24 C 4.940003 5.568995 7.019886 5.313072 3.585177 25 C 5.598427 3.473932 4.011590 6.516046 6.179497 26 C 6.159002 6.716301 8.317536 6.568726 4.720043 27 C 5.225335 5.818142 7.024828 5.367087 4.127542 28 C 7.354165 7.855024 9.423006 7.643339 5.971237 29 C 6.588688 7.099823 8.299241 6.633993 5.513193 30 C 7.537481 8.021169 9.414115 7.670494 6.301282 31 C 8.921445 9.358933 10.722840 8.982620 7.721469 32 H 1.095034 2.807684 2.642166 2.158854 2.117050 33 H 2.858906 1.092728 3.454971 4.188556 2.641124 34 H 2.721601 1.089918 2.896227 4.203816 3.031716 35 H 2.160476 4.171302 3.512686 1.090477 2.737684 36 H 2.170094 4.239870 2.692803 1.092380 3.443629 37 H 2.162304 4.697199 4.011057 1.092033 2.722768 38 H 3.227510 2.449295 2.687547 3.765755 3.750604 39 H 3.736017 3.916070 2.133500 3.579869 4.910522 40 H 5.158517 5.044001 3.425987 5.647781 6.477390 41 H 5.604800 5.734442 3.423500 5.342846 7.000420 42 H 4.941505 2.860925 3.749060 6.229627 5.527371 43 H 4.948774 5.362586 7.157836 5.825746 3.494296 44 H 6.458058 4.457057 4.799549 7.243363 7.037309 45 H 6.333639 6.888452 8.584078 6.861576 4.838829 46 H 4.581123 5.207012 6.173297 4.626995 3.727752 47 H 8.291271 8.764128 10.410968 8.611465 6.866230 48 H 7.060543 7.535552 8.550426 6.975523 6.151037 16 17 18 19 20 16 C 0.000000 17 C 2.373258 0.000000 18 C 6.632167 6.769608 0.000000 19 C 1.383943 2.789540 7.989929 0.000000 20 C 2.756137 1.392116 8.108767 2.428018 0.000000 21 C 3.402042 4.181582 6.867066 4.128305 4.800987 22 C 6.648853 7.248040 1.368370 8.004405 8.521696 23 C 2.362383 2.386061 8.617217 1.386627 1.385388 24 C 7.909034 7.748564 1.474995 9.256962 9.119777 25 C 4.537364 4.152867 7.382158 5.134058 4.785735 26 C 9.123943 9.109416 2.508050 10.485819 10.476337 27 C 8.097633 7.519321 2.484190 9.394945 8.892236 28 C 10.320128 10.104199 3.778923 11.673619 11.482733 29 C 9.421341 8.691203 3.763669 10.700425 10.051637 30 C 10.452705 9.916975 4.266668 11.770496 11.290209 31 C 11.806905 11.142961 5.704657 13.109372 12.505019 32 H 2.763801 3.845590 4.314804 3.983710 4.810109 33 H 4.122700 4.470642 3.656557 5.448680 5.722115 34 H 2.940440 4.208415 4.677376 4.228027 5.207886 35 H 4.553707 3.779091 4.071768 5.571030 4.938850 36 H 3.383992 2.960810 5.335761 4.159958 3.806346 37 H 4.574861 4.591736 4.291109 5.533235 5.543070 38 H 3.964331 2.853303 4.918277 5.014571 4.167517 39 H 3.354980 1.083642 6.550936 3.873146 2.148398 40 H 2.153560 3.872157 8.653466 1.082664 3.413361 41 H 3.839159 2.167377 8.872582 3.400476 1.083186 42 H 3.333255 4.688646 7.092109 3.993862 5.198897 43 H 7.563894 8.282833 2.213622 8.910726 9.544762 44 H 5.412389 4.673233 8.123025 5.881916 5.189689 45 H 9.247202 9.500727 2.735417 10.612061 10.842194 46 H 7.328929 6.554084 2.673143 8.581590 7.916278 47 H 11.256171 11.137628 4.655237 12.618434 12.514720 48 H 9.760715 8.775238 4.633703 10.984421 10.101148 21 22 23 24 25 21 C 0.000000 22 C 6.836094 0.000000 23 C 4.753678 8.824450 0.000000 24 C 7.930309 2.536667 9.769325 0.000000 25 C 2.091601 7.701314 5.219528 8.158936 0.000000 26 C 9.016438 3.023056 11.072822 1.401324 9.326798 27 C 8.092388 3.766316 9.716059 1.400765 7.972259 28 C 10.091609 4.404757 12.176198 2.421970 10.199587 29 C 9.272712 4.947779 10.951417 2.421970 8.972905 30 C 10.206518 5.203104 12.120632 2.791813 10.038037 31 C 11.468372 6.616925 13.398125 4.229819 11.156297 32 H 4.770551 4.230066 4.836737 5.697025 5.925993 33 H 3.246127 3.816334 6.101512 4.687811 3.888492 34 H 2.643035 4.442241 5.185993 5.967714 4.134966 35 H 6.320683 4.869859 5.698880 4.864026 6.510498 36 H 5.984728 5.798478 4.306340 6.375957 6.462047 37 H 6.875116 4.678030 5.932735 5.332413 7.535966 38 H 3.769507 5.623384 5.059120 5.622741 3.250090 39 H 4.676242 7.219875 3.372298 7.358779 4.235718 40 H 4.581498 8.519635 2.163049 9.984347 5.833580 41 H 5.636992 9.390037 2.141516 9.785404 5.298875 42 H 1.081201 6.860019 4.876757 8.269584 3.152522 43 H 7.555765 1.079911 9.794419 2.941625 8.487267 44 H 3.135937 8.550914 5.754483 8.771168 1.080512 45 H 9.163687 2.727840 11.317162 2.161918 9.696143 46 H 7.444663 4.030356 8.805526 2.146612 7.207713 47 H 10.967496 5.068774 13.170660 3.406319 11.137903 48 H 9.599757 5.889881 11.103833 3.406632 9.074321 26 27 28 29 30 26 C 0.000000 27 C 2.416435 0.000000 28 C 1.385802 2.791305 0.000000 29 C 2.790833 1.386825 2.428456 0.000000 30 C 2.407469 2.407763 1.400153 1.399169 0.000000 31 C 3.721691 3.722440 2.455599 2.455286 1.438006 32 H 6.805058 6.152575 8.075327 7.531603 8.391664 33 H 5.790621 4.963045 6.888932 6.207451 7.067051 34 H 7.000200 6.433020 8.231856 7.754216 8.563000 35 H 6.182987 4.664975 7.123796 5.848127 6.979203 36 H 7.650515 6.351509 8.708482 7.586990 8.679748 37 H 6.461050 5.538815 7.555331 6.779448 7.692976 38 H 6.963078 5.264202 7.825232 6.354029 7.559393 39 H 8.749703 6.950369 9.636577 8.030319 9.316246 40 H 11.154826 10.229209 12.390995 11.561498 12.576290 41 H 11.166483 9.427747 12.099383 10.508314 11.799519 42 H 9.285839 8.593365 10.440731 9.828446 10.686164 43 H 2.916952 4.303562 4.247420 5.301888 5.276952 44 H 9.945765 8.440299 10.717650 9.331784 10.435958 45 H 1.084528 3.403901 2.134051 3.875231 3.386169 46 H 3.394383 1.083584 3.874811 2.148544 3.394443 47 H 2.149235 3.875366 1.084094 3.409157 2.156816 48 H 3.874993 2.150609 3.409029 1.084188 2.155409 31 32 33 34 35 31 C 0.000000 32 H 9.800960 0.000000 33 H 8.392467 3.330205 0.000000 34 H 9.941515 2.563543 1.782612 0.000000 35 H 8.227901 3.061551 4.267444 4.699117 0.000000 36 H 9.964441 2.502569 4.747099 4.522696 1.777485 37 H 9.005771 2.487836 4.908290 4.831758 1.774779 38 H 8.739641 4.038966 2.567220 3.506505 3.450121 39 H 10.473488 4.300467 4.513472 4.669210 3.449423 40 H 13.941657 4.518264 6.126924 4.694440 6.456704 41 H 12.950369 5.784476 6.576685 6.215240 5.490692 42 H 11.994771 4.678961 3.637258 2.535047 6.706454 43 H 6.619099 5.166138 4.631521 5.204030 5.932446 44 H 11.465971 6.866216 4.778016 5.186773 7.124645 45 H 4.587467 6.825046 5.997867 7.006074 6.637194 46 H 4.600922 5.592799 4.456740 5.931651 3.826570 47 H 2.674252 8.950595 7.785047 9.072881 8.137831 48 H 2.673202 8.068185 6.691372 8.292996 6.077595 36 37 38 39 40 36 H 0.000000 37 H 1.774012 0.000000 38 H 3.962577 4.800866 0.000000 39 H 3.096206 4.634902 2.391276 0.000000 40 H 4.979255 6.201681 5.990258 4.955744 0.000000 41 H 4.463372 6.233151 4.726680 2.501864 4.297624 42 H 6.205377 6.991384 4.580745 5.341174 4.209746 43 H 6.842737 5.655162 6.601788 8.274697 9.359611 44 H 7.148905 8.297182 3.767471 4.597393 6.610136 45 H 7.949141 6.658794 7.484506 9.253184 11.193138 46 H 5.536711 4.951551 4.340522 5.928233 9.467650 47 H 9.688152 8.459824 8.860306 10.696239 13.298598 48 H 7.843362 7.204541 6.444916 8.008977 11.902166 41 42 43 44 45 41 H 0.000000 42 H 6.121185 0.000000 43 H 10.432024 7.511159 0.000000 44 H 5.503093 4.168937 9.340165 0.000000 45 H 11.603773 9.311221 2.269044 10.394484 0.000000 46 H 8.406054 8.013244 4.773007 7.644077 4.295259 47 H 13.152379 11.269775 4.703808 11.666514 2.461425 48 H 10.453447 10.246222 6.321532 9.318391 4.959359 46 47 48 46 H 0.000000 47 H 4.958888 0.000000 48 H 2.484721 4.301732 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895197 0.0617716 0.0598148 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7920210893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= -0.000440 -0.000093 0.000897 Rot= 1.000000 0.000063 -0.000028 0.000020 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 2310 2047. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 821 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88239945 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 0.000008986 0.000011094 0.000002236 2 9 -0.000028281 0.000000166 0.000007109 3 9 0.000013150 0.000002685 0.000004582 4 8 0.000096888 -0.000022081 0.000044642 5 7 -0.000003434 0.000010196 -0.000074784 6 7 -0.000028088 0.000047594 -0.000036855 7 7 0.000061650 -0.000010489 -0.000011190 8 7 -0.000051884 0.000011214 0.000030938 9 7 0.000067391 -0.000003207 0.000047903 10 6 -0.000053075 0.000035299 0.000000539 11 6 0.000005986 -0.000047805 0.000004413 12 6 0.000022938 0.000027142 0.000038498 13 6 0.000009567 -0.000018375 -0.000045632 14 6 -0.000007942 -0.000000874 -0.000020158 15 6 -0.000014086 -0.000050798 0.000032440 16 6 -0.000070774 -0.000027843 0.000006490 17 6 -0.000016848 -0.000001619 -0.000031304 18 6 -0.000002705 -0.000025101 0.000011030 19 6 0.000052204 -0.000000199 0.000056596 20 6 0.000003810 0.000005160 0.000000231 21 6 -0.000014476 0.000014843 0.000030072 22 6 0.000005594 0.000000657 -0.000013270 23 6 -0.000021341 0.000007199 -0.000034017 24 6 0.000012711 -0.000007413 0.000031299 25 6 0.000005767 -0.000044764 0.000046647 26 6 0.000037209 -0.000009799 0.000042202 27 6 0.000025863 0.000033421 -0.000095858 28 6 -0.000011444 -0.000024922 0.000059584 29 6 -0.000028537 0.000008798 -0.000041073 30 6 0.000050642 -0.000004653 0.000042937 31 6 -0.000148160 0.000016981 -0.000107322 32 1 0.000026303 0.000024231 -0.000022395 33 1 -0.000001042 0.000001270 0.000008660 34 1 0.000017219 0.000020467 -0.000017053 35 1 0.000001484 -0.000003892 -0.000008335 36 1 0.000007331 0.000008741 0.000002190 37 1 -0.000007870 0.000012375 -0.000001123 38 1 -0.000042481 -0.000004027 0.000007259 39 1 -0.000008194 0.000007955 0.000005390 40 1 -0.000013589 -0.000004322 0.000003827 41 1 -0.000004246 0.000003395 -0.000011854 42 1 0.000007280 0.000004569 0.000001402 43 1 0.000009516 -0.000007446 0.000006579 44 1 0.000006794 -0.000009382 0.000004881 45 1 0.000003407 0.000005572 -0.000007919 46 1 0.000030594 0.000007065 0.000001340 47 1 -0.000002670 -0.000006305 0.000012380 48 1 -0.000009118 0.000007227 -0.000014155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148160 RMS 0.000031555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163747 RMS 0.000023799 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= -1.37D-06 DEPred=-2.37D-06 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 5.4798D-01 5.1476D-02 Trust test= 5.79D-01 RLast= 1.72D-02 DXMaxT set to 3.26D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00325 0.00392 0.00545 0.00675 0.00925 Eigenvalues --- 0.00979 0.01092 0.01263 0.01468 0.01490 Eigenvalues --- 0.01579 0.01705 0.01726 0.01780 0.01930 Eigenvalues --- 0.02051 0.02100 0.02106 0.02149 0.02154 Eigenvalues --- 0.02180 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 0.02476 0.02498 Eigenvalues --- 0.02551 0.02685 0.02803 0.03922 0.04896 Eigenvalues --- 0.05009 0.05453 0.05641 0.05666 0.05719 Eigenvalues --- 0.06003 0.06755 0.07524 0.09166 0.12569 Eigenvalues --- 0.14251 0.15884 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16003 0.16022 0.16055 0.16178 0.16858 Eigenvalues --- 0.17195 0.18747 0.19928 0.21885 0.22179 Eigenvalues --- 0.22509 0.22588 0.23259 0.23544 0.23802 Eigenvalues --- 0.24141 0.24384 0.24615 0.24871 0.24987 Eigenvalues --- 0.25000 0.25000 0.25139 0.25605 0.26687 Eigenvalues --- 0.27803 0.28074 0.28678 0.29276 0.29688 Eigenvalues --- 0.30096 0.31803 0.32663 0.33840 0.34322 Eigenvalues --- 0.34458 0.34568 0.34610 0.34840 0.35194 Eigenvalues --- 0.35358 0.35462 0.35482 0.35514 0.35566 Eigenvalues --- 0.35624 0.35705 0.35846 0.35991 0.36068 Eigenvalues --- 0.36790 0.38901 0.39853 0.41898 0.42473 Eigenvalues --- 0.42984 0.43449 0.45110 0.45623 0.46355 Eigenvalues --- 0.46601 0.46860 0.47168 0.47471 0.47623 Eigenvalues --- 0.47947 0.48131 0.49188 0.49487 0.52355 Eigenvalues --- 0.52809 0.53400 0.54900 0.56645 0.60311 Eigenvalues --- 0.62064 0.65490 1.29398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.52046813D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90754 0.24448 -0.11276 -0.03703 0.00673 RFO-DIIS coefs: -0.00567 -0.00330 Iteration 1 RMS(Cart)= 0.00241063 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000268 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 3.29673 0.00000 -0.00006 0.00003 -0.00003 3.29670 R2 3.24143 0.00000 0.00002 0.00009 0.00011 3.24154 R3 2.55384 -0.00000 -0.00000 0.00005 0.00005 2.55389 R4 2.53302 -0.00001 0.00000 -0.00009 -0.00009 2.53293 R5 2.65963 -0.00002 0.00002 -0.00003 -0.00001 2.65961 R6 1.83935 0.00000 0.00001 0.00000 0.00001 1.83936 R7 2.54943 -0.00004 -0.00001 0.00005 0.00004 2.54947 R8 2.74181 -0.00002 0.00006 -0.00016 -0.00010 2.74172 R9 2.53489 0.00004 -0.00000 0.00003 0.00003 2.53492 R10 2.44968 0.00003 -0.00001 -0.00001 -0.00003 2.44965 R11 2.60901 0.00003 -0.00006 0.00004 -0.00003 2.60899 R12 2.49819 0.00001 0.00002 -0.00001 0.00001 2.49820 R13 2.49982 -0.00002 -0.00002 -0.00003 -0.00005 2.49977 R14 2.56154 0.00003 -0.00006 0.00005 -0.00001 2.56153 R15 2.18836 0.00004 -0.00002 0.00001 -0.00001 2.18835 R16 2.93952 0.00001 -0.00008 0.00021 0.00013 2.93965 R17 2.92464 0.00005 0.00001 0.00006 0.00007 2.92470 R18 2.89458 0.00009 -0.00013 0.00029 0.00016 2.89474 R19 2.89269 0.00000 -0.00007 0.00014 0.00008 2.89277 R20 2.84878 0.00000 -0.00000 0.00004 0.00003 2.84881 R21 2.06931 -0.00004 0.00005 -0.00006 -0.00000 2.06931 R22 2.06496 0.00000 -0.00001 0.00002 0.00001 2.06497 R23 2.05965 -0.00003 0.00004 -0.00008 -0.00005 2.05960 R24 2.63348 0.00008 -0.00005 0.00016 0.00011 2.63358 R25 2.63703 0.00004 -0.00006 0.00007 0.00000 2.63703 R26 2.06070 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 2.61527 -0.00003 0.00001 -0.00008 -0.00007 2.61521 R30 2.63072 -0.00000 0.00002 -0.00001 0.00001 2.63073 R31 2.04779 -0.00001 0.00001 -0.00000 0.00000 2.04779 R32 2.58584 -0.00000 0.00002 -0.00002 -0.00001 2.58584 R33 2.78734 0.00003 -0.00002 0.00011 0.00008 2.78742 R34 2.62035 0.00004 -0.00002 0.00009 0.00007 2.62042 R35 2.04594 0.00001 -0.00001 0.00003 0.00002 2.04596 R36 2.61800 0.00000 -0.00002 0.00000 -0.00002 2.61799 R37 2.04692 0.00001 -0.00002 0.00004 0.00002 2.04694 R38 2.04317 -0.00001 0.00000 0.00001 0.00001 2.04318 R39 2.04074 0.00001 -0.00002 0.00003 0.00001 2.04075 R40 2.64812 0.00003 -0.00004 0.00004 0.00000 2.64812 R41 2.64706 0.00010 -0.00009 0.00022 0.00013 2.64719 R42 2.04187 -0.00001 -0.00000 0.00001 0.00001 2.04188 R43 2.61879 -0.00003 0.00002 -0.00010 -0.00008 2.61871 R44 2.04946 -0.00001 0.00001 0.00001 0.00003 2.04949 R45 2.62072 -0.00004 0.00004 -0.00010 -0.00006 2.62066 R46 2.04768 -0.00003 0.00003 -0.00007 -0.00004 2.04764 R47 2.64591 0.00007 -0.00006 0.00016 0.00010 2.64600 R48 2.04864 0.00001 -0.00000 0.00003 0.00002 2.04867 R49 2.64405 0.00002 -0.00003 0.00003 -0.00000 2.64404 R50 2.04882 0.00001 -0.00001 0.00005 0.00004 2.04886 R51 2.71744 -0.00004 0.00005 -0.00009 -0.00004 2.71740 A1 1.56114 0.00000 -0.00002 0.00004 0.00002 1.56116 A2 1.87624 -0.00006 0.00001 -0.00020 -0.00019 1.87605 A3 2.09774 -0.00001 0.00009 -0.00008 0.00001 2.09775 A4 1.91325 0.00004 -0.00006 0.00014 0.00008 1.91333 A5 2.26363 -0.00003 -0.00002 -0.00008 -0.00010 2.26353 A6 1.95012 -0.00001 -0.00000 0.00009 0.00009 1.95021 A7 1.79337 -0.00005 0.00001 -0.00001 -0.00001 1.79337 A8 1.79218 -0.00004 -0.00005 0.00023 0.00017 1.79235 A9 1.87202 -0.00003 -0.00000 -0.00007 -0.00007 1.87195 A10 1.90175 -0.00003 0.00011 -0.00043 -0.00032 1.90143 A11 1.92921 0.00001 0.00012 -0.00015 -0.00003 1.92918 A12 1.92115 0.00002 0.00012 -0.00009 0.00003 1.92118 A13 1.91102 -0.00001 -0.00019 0.00025 0.00006 1.91108 A14 1.92791 0.00003 -0.00015 0.00047 0.00032 1.92823 A15 1.94098 -0.00002 -0.00014 0.00016 0.00002 1.94100 A16 1.94895 -0.00000 0.00010 -0.00019 -0.00009 1.94886 A17 1.85787 0.00001 0.00003 -0.00004 -0.00002 1.85785 A18 1.92112 0.00000 0.00001 -0.00006 -0.00005 1.92107 A19 1.91091 0.00000 -0.00005 0.00016 0.00011 1.91103 A20 1.88177 0.00001 0.00006 -0.00002 0.00004 1.88181 A21 1.92755 -0.00001 0.00011 -0.00022 -0.00011 1.92744 A22 1.89911 0.00000 0.00010 -0.00001 0.00009 1.89919 A23 1.87780 -0.00000 -0.00012 0.00011 -0.00001 1.87779 A24 1.89429 0.00000 -0.00002 -0.00009 -0.00011 1.89417 A25 1.95307 0.00002 -0.00009 0.00023 0.00014 1.95321 A26 1.91141 -0.00001 0.00002 -0.00002 0.00000 1.91141 A27 2.13220 0.00006 -0.00016 0.00026 0.00010 2.13230 A28 2.11550 -0.00003 0.00011 -0.00019 -0.00008 2.11542 A29 2.03549 -0.00003 0.00005 -0.00007 -0.00002 2.03547 A30 1.91779 0.00001 -0.00006 -0.00003 -0.00009 1.91770 A31 1.92911 -0.00001 -0.00005 0.00009 0.00003 1.92914 A32 1.91871 -0.00001 0.00003 -0.00003 0.00000 1.91871 A33 1.90302 -0.00000 0.00002 0.00003 0.00005 1.90307 A34 1.89920 -0.00000 0.00002 -0.00003 -0.00000 1.89919 A35 1.89556 0.00001 0.00004 -0.00003 0.00001 1.89557 A36 1.98879 0.00000 0.00003 -0.00008 -0.00005 1.98874 A37 2.11355 0.00005 0.00001 0.00021 0.00022 2.11378 A38 2.18084 -0.00005 -0.00004 -0.00013 -0.00017 2.18066 A39 2.07454 0.00003 -0.00009 0.00015 0.00006 2.07460 A40 2.04874 -0.00004 0.00011 -0.00015 -0.00004 2.04869 A41 2.15988 0.00001 -0.00002 0.00000 -0.00002 2.15986 A42 2.12736 0.00001 -0.00003 0.00005 0.00002 2.12738 A43 2.06339 -0.00000 0.00001 -0.00011 -0.00009 2.06329 A44 2.09240 -0.00001 0.00002 0.00006 0.00008 2.09248 A45 2.00349 -0.00000 0.00000 -0.00002 -0.00002 2.00347 A46 2.07628 0.00005 -0.00007 0.00015 0.00008 2.07636 A47 2.20339 -0.00004 0.00007 -0.00013 -0.00006 2.20333 A48 2.04215 0.00000 -0.00000 0.00003 0.00003 2.04218 A49 2.11456 0.00001 -0.00000 0.00005 0.00005 2.11461 A50 2.12648 -0.00001 0.00000 -0.00009 -0.00008 2.12639 A51 2.06688 -0.00000 0.00001 -0.00000 0.00000 2.06688 A52 2.12465 0.00000 -0.00000 0.00003 0.00003 2.12468 A53 2.09165 0.00000 -0.00000 -0.00003 -0.00003 2.09162 A54 1.92504 0.00000 0.00008 -0.00023 -0.00015 1.92489 A55 2.13965 -0.00000 0.00000 0.00010 0.00010 2.13975 A56 2.21848 -0.00000 -0.00008 0.00013 0.00005 2.21852 A57 1.92121 0.00001 -0.00001 -0.00003 -0.00004 1.92118 A58 2.10977 -0.00000 -0.00000 0.00008 0.00007 2.10985 A59 2.25216 -0.00001 0.00001 -0.00005 -0.00004 2.25212 A60 2.06667 -0.00000 -0.00001 -0.00001 -0.00002 2.06665 A61 2.08191 -0.00000 0.00001 0.00003 0.00004 2.08195 A62 2.13461 0.00001 -0.00000 -0.00002 -0.00002 2.13459 A63 2.11804 -0.00005 0.00009 -0.00018 -0.00010 2.11794 A64 2.08529 0.00004 -0.00006 0.00011 0.00005 2.08534 A65 2.07986 0.00001 -0.00003 0.00007 0.00004 2.07990 A66 2.00074 0.00006 0.00003 -0.00013 -0.00010 2.00064 A67 2.12490 -0.00004 0.00000 -0.00000 -0.00000 2.12490 A68 2.15753 -0.00002 -0.00004 0.00014 0.00010 2.15763 A69 2.10628 -0.00002 0.00002 -0.00006 -0.00004 2.10624 A70 2.09980 0.00001 -0.00003 0.00002 -0.00000 2.09980 A71 2.07704 0.00000 0.00000 0.00004 0.00004 2.07708 A72 2.10570 0.00000 -0.00001 -0.00003 -0.00004 2.10566 A73 2.07691 0.00002 -0.00004 0.00004 -0.00000 2.07690 A74 2.10058 -0.00002 0.00005 -0.00001 0.00004 2.10062 A75 2.08688 -0.00001 0.00004 -0.00002 0.00002 2.08690 A76 2.10255 -0.00001 0.00003 -0.00004 -0.00001 2.10254 A77 2.09374 0.00002 -0.00007 0.00006 -0.00001 2.09373 A78 2.08726 -0.00003 0.00006 -0.00006 0.00000 2.08726 A79 2.10317 0.00000 -0.00000 0.00000 0.00000 2.10317 A80 2.09276 0.00002 -0.00006 0.00006 -0.00000 2.09275 A81 2.10037 0.00004 -0.00008 0.00009 0.00001 2.10038 A82 2.09103 0.00002 0.00004 0.00003 0.00007 2.09110 A83 2.09178 -0.00006 0.00004 -0.00012 -0.00008 2.09170 A84 3.14357 -0.00016 -0.00044 -0.00521 -0.00565 3.13792 A85 3.14167 -0.00000 -0.00005 -0.00003 -0.00009 3.14158 D1 0.00640 -0.00001 -0.00015 -0.00001 -0.00016 0.00624 D2 -3.13830 -0.00000 0.00014 -0.00011 0.00004 -3.13826 D3 -0.00619 0.00000 0.00019 -0.00014 0.00004 -0.00615 D4 3.12613 0.00001 0.00000 0.00020 0.00020 3.12634 D5 -2.89699 -0.00002 -0.00020 -0.00120 -0.00140 -2.89839 D6 -0.81779 -0.00003 -0.00001 -0.00158 -0.00158 -0.81937 D7 1.30386 -0.00000 -0.00004 -0.00137 -0.00141 1.30245 D8 3.02867 -0.00001 -0.00024 0.00023 -0.00001 3.02867 D9 0.01422 -0.00001 -0.00031 0.00037 0.00007 0.01429 D10 -1.02116 0.00001 -0.00002 0.00068 0.00066 -1.02050 D11 1.05639 0.00000 0.00008 0.00042 0.00051 1.05690 D12 3.12580 -0.00001 0.00010 0.00046 0.00056 3.12636 D13 1.96458 0.00001 0.00006 0.00053 0.00059 1.96517 D14 -2.24106 0.00001 0.00017 0.00027 0.00044 -2.24062 D15 -0.17165 0.00000 0.00018 0.00031 0.00049 -0.17116 D16 -0.02006 0.00001 0.00034 -0.00044 -0.00009 -0.02015 D17 3.12872 0.00001 -0.00000 -0.00004 -0.00005 3.12868 D18 -3.01872 0.00000 0.00026 -0.00028 -0.00003 -3.01875 D19 0.13006 0.00000 -0.00009 0.00011 0.00002 0.13008 D20 -0.00464 0.00001 0.00007 0.00016 0.00023 -0.00442 D21 3.14019 0.00000 -0.00024 0.00026 0.00002 3.14022 D22 -0.00034 -0.00001 0.00009 -0.00028 -0.00019 -0.00053 D23 -3.13454 -0.00001 0.00001 -0.00028 -0.00027 -3.13480 D24 -0.00419 0.00001 0.00018 -0.00020 -0.00001 -0.00420 D25 3.13215 0.00001 0.00006 -0.00005 0.00000 3.13215 D26 0.01614 -0.00001 -0.00021 0.00029 0.00008 0.01622 D27 -3.13304 -0.00000 0.00015 -0.00012 0.00003 -3.13301 D28 -0.00732 -0.00000 0.00002 -0.00006 -0.00004 -0.00736 D29 3.13964 0.00000 0.00014 -0.00020 -0.00006 3.13958 D30 -0.92616 -0.00002 -0.00146 -0.00002 -0.00149 -0.92764 D31 1.22736 -0.00003 -0.00149 -0.00012 -0.00161 1.22575 D32 -3.00638 -0.00002 -0.00134 -0.00028 -0.00162 -3.00800 D33 -2.99283 0.00002 -0.00166 0.00059 -0.00107 -2.99390 D34 -0.83931 0.00001 -0.00168 0.00049 -0.00120 -0.84051 D35 1.21013 0.00002 -0.00154 0.00033 -0.00121 1.20892 D36 1.16783 -0.00003 -0.00143 -0.00011 -0.00153 1.16629 D37 -2.96184 -0.00004 -0.00145 -0.00021 -0.00166 -2.96350 D38 -0.91240 -0.00003 -0.00131 -0.00036 -0.00167 -0.91407 D39 1.28925 0.00002 0.00092 0.00002 0.00094 1.29019 D40 -0.79122 0.00002 0.00074 0.00023 0.00097 -0.79025 D41 -2.90249 0.00002 0.00078 0.00017 0.00095 -2.90154 D42 -2.94564 -0.00002 0.00105 -0.00037 0.00068 -2.94496 D43 1.25708 -0.00002 0.00087 -0.00016 0.00071 1.25779 D44 -0.85419 -0.00002 0.00091 -0.00022 0.00069 -0.85350 D45 -0.83320 0.00000 0.00079 0.00020 0.00099 -0.83221 D46 -2.91367 0.00001 0.00062 0.00040 0.00102 -2.91265 D47 1.25825 0.00000 0.00066 0.00034 0.00100 1.25924 D48 -3.04369 -0.00001 0.00101 -0.00022 0.00079 -3.04289 D49 0.09885 -0.00001 0.00113 -0.00030 0.00083 0.09967 D50 1.18090 0.00003 0.00106 -0.00020 0.00086 1.18176 D51 -1.95975 0.00002 0.00117 -0.00028 0.00090 -1.95886 D52 -0.93756 -0.00001 0.00113 -0.00056 0.00058 -0.93698 D53 2.20498 -0.00002 0.00125 -0.00064 0.00061 2.20559 D54 1.10670 -0.00000 0.00016 -0.00025 -0.00009 1.10661 D55 -0.99435 -0.00000 0.00021 -0.00032 -0.00011 -0.99446 D56 -3.08673 0.00000 0.00018 -0.00032 -0.00015 -3.08687 D57 -1.06264 0.00001 0.00013 -0.00007 0.00006 -1.06258 D58 3.11949 0.00001 0.00018 -0.00014 0.00003 3.11952 D59 1.02711 0.00001 0.00014 -0.00014 -0.00000 1.02711 D60 -3.12825 -0.00000 0.00008 -0.00011 -0.00003 -3.12828 D61 1.05388 -0.00000 0.00013 -0.00018 -0.00005 1.05383 D62 -1.03849 -0.00000 0.00009 -0.00018 -0.00009 -1.03858 D63 1.86296 0.00001 -0.00001 -0.00053 -0.00054 1.86242 D64 -1.28210 0.00002 0.00032 -0.00064 -0.00032 -1.28242 D65 -2.25550 -0.00001 -0.00012 -0.00051 -0.00062 -2.25612 D66 0.88263 -0.00000 0.00021 -0.00061 -0.00040 0.88223 D67 -0.17204 -0.00000 -0.00013 -0.00036 -0.00049 -0.17253 D68 2.96609 0.00001 0.00019 -0.00046 -0.00027 2.96582 D69 0.00733 0.00000 0.00002 0.00021 0.00023 0.00756 D70 3.14022 -0.00000 0.00004 0.00001 0.00005 3.14027 D71 -3.13517 0.00001 -0.00009 0.00028 0.00020 -3.13497 D72 -0.00227 -0.00000 -0.00007 0.00008 0.00002 -0.00225 D73 3.14071 0.00000 -0.00003 -0.00012 -0.00015 3.14056 D74 0.00798 -0.00000 0.00003 -0.00023 -0.00020 0.00778 D75 0.00001 -0.00000 0.00008 -0.00020 -0.00012 -0.00011 D76 -3.13272 -0.00000 0.00014 -0.00031 -0.00017 -3.13289 D77 3.13596 -0.00001 0.00003 -0.00013 -0.00010 3.13585 D78 -0.00401 -0.00000 0.00002 -0.00010 -0.00008 -0.00409 D79 0.00294 0.00000 0.00001 0.00007 0.00008 0.00302 D80 -3.13702 0.00000 0.00001 0.00009 0.00010 -3.13692 D81 0.00140 0.00000 -0.00003 0.00016 0.00013 0.00153 D82 -3.13970 0.00000 -0.00003 0.00002 -0.00001 -3.13971 D83 3.13398 0.00000 -0.00009 0.00027 0.00018 3.13416 D84 -0.00711 0.00000 -0.00009 0.00013 0.00004 -0.00707 D85 0.00511 0.00000 -0.00020 0.00027 0.00007 0.00518 D86 -3.12624 0.00000 0.00001 -0.00011 -0.00010 -3.12635 D87 3.13868 0.00000 -0.00012 0.00027 0.00015 3.13883 D88 0.00733 -0.00000 0.00009 -0.00011 -0.00002 0.00730 D89 -2.95318 -0.00001 0.00001 -0.00063 -0.00062 -2.95380 D90 0.18849 -0.00001 -0.00003 -0.00046 -0.00049 0.18800 D91 0.19674 -0.00001 -0.00007 -0.00063 -0.00070 0.19603 D92 -2.94478 -0.00000 -0.00011 -0.00046 -0.00057 -2.94535 D93 3.14106 -0.00000 -0.00001 0.00009 0.00008 3.14114 D94 -0.00139 -0.00000 0.00004 -0.00011 -0.00007 -0.00145 D95 -0.00217 -0.00000 -0.00001 0.00006 0.00005 -0.00212 D96 3.13857 -0.00000 0.00004 -0.00014 -0.00009 3.13847 D97 3.14004 -0.00000 0.00002 -0.00020 -0.00018 3.13986 D98 -0.00069 -0.00000 -0.00003 -0.00000 -0.00003 -0.00072 D99 -0.00203 -0.00000 0.00002 -0.00006 -0.00004 -0.00208 D100 3.14042 0.00000 -0.00003 0.00014 0.00010 3.14053 D101 -3.13331 -0.00000 -0.00001 0.00008 0.00007 -3.13324 D102 0.02154 -0.00000 0.00003 0.00000 0.00003 0.02156 D103 0.00821 -0.00000 0.00003 -0.00009 -0.00007 0.00814 D104 -3.12013 -0.00000 0.00006 -0.00017 -0.00011 -3.12024 D105 3.13506 0.00000 0.00000 -0.00008 -0.00007 3.13499 D106 -0.00368 0.00000 -0.00002 -0.00007 -0.00008 -0.00376 D107 -0.00646 0.00000 -0.00003 0.00009 0.00006 -0.00640 D108 3.13799 0.00000 -0.00005 0.00010 0.00005 3.13803 D109 -0.00454 0.00000 -0.00001 0.00006 0.00005 -0.00449 D110 -3.13942 -0.00000 0.00001 -0.00002 -0.00001 -3.13943 D111 3.12397 0.00000 -0.00004 0.00013 0.00009 3.12406 D112 -0.01091 0.00000 -0.00003 0.00005 0.00003 -0.01088 D113 0.00109 -0.00000 0.00002 -0.00005 -0.00004 0.00105 D114 -3.13880 0.00000 -0.00001 0.00002 0.00001 -3.13879 D115 3.13979 -0.00000 0.00004 -0.00006 -0.00003 3.13976 D116 -0.00010 0.00000 0.00001 0.00001 0.00002 -0.00008 D117 -0.00095 -0.00000 -0.00001 -0.00002 -0.00003 -0.00098 D118 -3.13930 -0.00000 0.00001 -0.00010 -0.00009 -3.13939 D119 3.13397 0.00000 -0.00002 0.00006 0.00004 3.13400 D120 -0.00438 -0.00000 -0.00000 -0.00002 -0.00002 -0.00441 D121 0.00266 0.00000 0.00000 0.00002 0.00002 0.00269 D122 3.14101 0.00000 -0.00002 0.00010 0.00008 3.14109 D123 -3.14062 -0.00000 0.00003 -0.00006 -0.00003 -3.14065 D124 -0.00227 0.00000 0.00001 0.00003 0.00003 -0.00224 Item Value Threshold Converged? Maximum Force 0.000164 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.009958 0.000006 NO RMS Displacement 0.002410 0.000004 NO Predicted change in Energy=-7.575875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757427 -1.551652 2.612679 2 9 0 -3.554097 -0.924096 1.741498 3 9 0 -6.940293 -0.985698 -1.487120 4 8 0 -0.784436 0.305138 -1.223907 5 7 0 -2.202394 2.004654 0.782288 6 7 0 1.569109 -1.037314 0.238606 7 7 0 -1.993226 2.742119 -0.327902 8 7 0 -3.828224 3.466181 0.761633 9 7 0 8.698312 0.782350 -1.726003 10 6 0 -1.506623 -0.180309 -0.117751 11 6 0 -0.867617 -1.538597 0.290429 12 6 0 -1.386591 0.834012 1.045038 13 6 0 -2.976643 -0.398044 -0.489414 14 6 0 -0.783450 -2.492250 -0.904049 15 6 0 0.498575 -1.350206 0.899251 16 6 0 -3.934286 -0.764325 0.454498 17 6 0 -3.421797 -0.238050 -1.802251 18 6 0 2.668842 -0.932955 1.066738 19 6 0 -5.270073 -0.967925 0.155468 20 6 0 -4.753952 -0.433428 -2.156083 21 6 0 -3.305397 2.438694 1.410306 22 6 0 2.415828 -1.174310 2.389673 23 6 0 -5.652986 -0.795095 -1.166028 24 6 0 3.973598 -0.574014 0.479785 25 6 0 -2.991983 3.607633 -0.295756 26 6 0 5.158168 -0.669839 1.222296 27 6 0 4.033455 -0.127598 -0.846661 28 6 0 6.375349 -0.319580 0.660052 29 6 0 5.246230 0.223664 -1.420239 30 6 0 6.420572 0.129374 -0.665456 31 6 0 7.681172 0.491600 -1.254933 32 1 0 -1.519598 -1.969974 1.057195 33 1 0 -0.342104 1.143954 1.129030 34 1 0 -1.717245 0.407965 1.992149 35 1 0 -0.124593 -2.074731 -1.666097 36 1 0 -1.773394 -2.651754 -1.337448 37 1 0 -0.384062 -3.456615 -0.583111 38 1 0 -1.026036 1.240423 -1.343371 39 1 0 -2.697051 0.038519 -2.558914 40 1 0 -5.979724 -1.247944 0.923692 41 1 0 -5.096447 -0.310218 -3.176294 42 1 0 -3.673751 1.985963 2.320445 43 1 0 3.095065 -1.143712 3.228675 44 1 0 -3.113455 4.364163 -1.057612 45 1 0 5.135728 -1.032020 2.244329 46 1 0 3.116215 -0.057743 -1.419288 47 1 0 7.289925 -0.396951 1.236986 48 1 0 5.289557 0.571357 -2.446270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443199 0.000000 3 F 8.739768 4.679112 0.000000 4 O 4.532593 4.239771 6.295246 0.000000 5 N 4.975760 3.365229 6.044841 2.987270 0.000000 6 N 2.561170 5.340294 8.682783 3.079009 4.875798 7 N 5.886389 4.489974 6.301894 2.864066 1.349121 8 N 7.045084 4.506641 5.878868 4.816556 2.186277 9 N 9.345019 12.847452 15.740045 9.508014 11.252153 10 C 3.802860 2.863944 5.661148 1.407407 2.463379 11 C 2.834393 3.114544 6.351596 2.387361 3.818139 12 C 3.570113 2.876471 6.369205 2.406327 1.450853 13 C 4.989696 2.363716 4.129319 2.416551 2.826597 14 C 3.953024 4.139384 6.365248 2.815615 5.007922 15 C 1.744540 4.161142 7.820767 2.982294 4.308597 16 C 5.223964 1.351458 3.585382 3.725903 3.282399 17 C 6.219571 3.611968 3.610831 2.754126 3.632699 18 C 2.535000 6.259420 9.942859 4.324933 5.695560 19 C 6.535241 2.337089 2.342658 4.862542 4.317382 20 C 7.373385 4.107498 2.352148 4.143850 4.592245 21 C 5.820232 3.388200 5.773561 4.224498 1.341421 22 C 1.715347 6.010220 10.129270 5.048605 5.832451 23 C 7.479598 3.588270 1.340369 4.991658 4.851919 24 C 3.981052 7.640724 11.097352 5.129752 6.699546 25 C 7.009657 5.000295 6.173103 4.079363 2.086905 26 C 4.698647 8.731425 12.402156 6.499925 7.843749 27 C 4.972658 8.056297 11.025864 4.851973 6.788652 28 C 6.073863 10.006441 13.504088 7.429811 8.887896 29 C 6.290114 9.421236 12.246566 6.034411 7.969006 30 C 6.755977 10.314903 13.432469 7.228754 8.942493 31 C 8.189722 11.713840 14.697739 8.467717 10.204140 32 H 2.789152 2.387742 6.068465 3.304545 4.042209 33 H 3.267487 3.868959 7.410516 2.536845 2.078873 34 H 3.217011 2.282813 6.428673 3.350182 2.061201 35 H 4.399942 4.969623 6.904476 2.508924 5.191651 36 H 4.818587 3.954188 5.430928 3.119958 5.134146 37 H 3.891651 4.676171 7.064476 3.836887 5.915751 38 H 5.160112 4.537913 6.320974 0.973345 2.546821 39 H 6.419302 4.489398 4.494759 2.347644 3.908197 40 H 6.952274 2.580184 2.608348 5.832261 4.986744 41 H 8.325935 5.190410 2.590241 4.773250 5.422596 42 H 5.677627 2.969502 5.830833 4.871934 2.128653 43 H 2.451616 6.816985 11.089279 6.080722 6.630241 44 H 7.965653 5.999572 6.591675 4.682699 3.127706 45 H 4.424390 8.705030 12.639468 6.990349 8.075085 46 H 4.904325 7.431971 10.099458 3.922363 6.114575 47 H 6.774909 10.868543 14.500568 8.470196 9.801968 48 H 7.116203 9.898687 12.365825 6.201486 8.282951 6 7 8 9 10 6 N 0.000000 7 N 5.224489 0.000000 8 N 7.048846 2.253568 0.000000 9 N 7.615537 10.959214 13.050111 0.000000 10 C 3.212721 2.970107 4.411353 10.375638 0.000000 11 C 2.488294 4.469212 5.833955 10.047875 1.555598 12 C 3.590036 2.427723 3.601417 10.458805 1.547686 13 C 4.647854 3.294513 4.150005 11.799451 1.531830 14 C 2.992831 5.403158 6.895508 10.064911 2.546824 15 C 1.296301 4.945918 6.475934 8.869917 2.534516 16 C 5.514390 4.083505 4.242966 12.912371 2.561659 17 C 5.450969 3.618829 4.523274 12.163225 2.551228 18 C 1.380617 6.098038 7.852219 6.862666 4.404996 19 C 6.840040 4.973510 4.701878 14.202788 3.854679 20 C 6.788248 4.587804 4.957518 13.513936 3.842397 21 C 6.100518 2.198915 1.322820 12.516746 3.525582 22 C 2.315769 6.493335 7.948136 7.761244 4.760340 23 C 7.361408 5.158312 5.020369 14.448586 4.320784 24 C 2.460565 6.874015 8.790395 5.387777 5.526741 25 C 6.531818 1.321992 1.355501 12.111598 4.072652 26 C 3.739522 8.073848 9.903238 4.830521 6.815776 27 C 2.842251 6.695168 8.792489 4.833439 5.588072 28 C 4.877776 8.965663 10.883713 3.507657 7.921481 29 C 4.226470 7.742451 9.880294 3.510340 6.889172 30 C 5.071013 8.816597 10.872382 2.596004 7.952125 31 C 6.474994 9.975881 12.057399 1.158023 9.282252 32 H 3.328672 4.934231 5.913450 10.941991 2.140926 33 H 3.033731 2.720843 4.204848 9.487418 2.159685 34 H 3.995481 3.302586 3.914471 11.065652 2.200478 35 H 2.751864 5.337097 7.093128 9.274166 2.810021 36 H 4.032703 5.491937 6.786574 11.027270 2.768911 37 H 3.216071 6.409278 7.848292 10.087841 3.494407 38 H 3.798094 2.054684 4.151783 9.742647 1.936902 39 H 5.213796 3.575225 4.904534 11.449949 2.724754 40 H 7.582782 5.777478 5.184417 15.052831 4.715197 41 H 7.524616 5.201929 5.601504 13.913749 4.717880 42 H 6.400143 3.226403 2.155180 13.072504 3.915862 43 H 3.358627 7.323909 8.675791 7.723660 5.770810 44 H 7.265159 2.102002 2.151028 12.360985 4.910954 45 H 4.091909 8.466551 10.138276 5.634490 7.101102 46 H 2.470164 5.927625 8.087008 5.653285 4.804128 47 H 5.842479 9.923686 11.779770 3.486203 8.902892 48 H 4.861905 7.889146 10.089826 3.490403 7.223231 11 12 13 14 15 11 C 0.000000 12 C 2.543235 0.000000 13 C 2.521310 2.529974 0.000000 14 C 1.530789 3.902145 3.060672 0.000000 15 C 1.507527 2.888930 3.861625 2.489928 0.000000 16 C 3.167156 3.064991 1.393633 3.841763 4.493476 17 C 3.548882 3.660386 1.395457 3.584557 4.889204 18 C 3.670967 4.423706 5.880411 4.270096 2.216350 19 C 4.441340 4.372613 2.449584 4.855505 5.828950 20 C 4.723390 4.815879 2.436773 4.644482 6.145290 21 C 4.797472 2.527893 3.429883 6.002554 5.393250 22 C 3.914147 4.505530 6.162019 4.777128 2.434781 23 C 5.057056 5.073946 2.788955 5.163462 6.512697 24 C 4.940004 5.570788 7.019698 5.312639 3.585277 25 C 5.598235 3.473901 4.010385 6.515843 6.179985 26 C 6.158994 6.717653 8.317390 6.568512 4.720070 27 C 5.225362 5.820663 7.024403 5.366326 4.127754 28 C 7.354128 7.856635 9.422695 7.642992 5.971255 29 C 6.588709 7.102424 8.298711 6.633226 5.513377 30 C 7.537476 8.023347 9.413650 7.669926 6.301389 31 C 8.921415 9.361166 10.722243 8.981999 7.721558 32 H 1.095032 2.807165 2.643093 2.158973 2.117093 33 H 2.859282 1.092735 3.455128 4.189293 2.642040 34 H 2.721548 1.089893 2.897221 4.203710 3.032401 35 H 2.160444 4.171772 3.511417 1.090473 2.737569 36 H 2.170146 4.239861 2.691872 1.092367 3.443645 37 H 2.162334 4.697384 4.010624 1.092022 2.722756 38 H 3.227592 2.449422 2.686761 3.766258 3.750354 39 H 3.735356 3.916451 2.133445 3.578441 4.909123 40 H 5.159373 5.044416 3.426032 5.647140 6.479152 41 H 5.604469 5.735149 3.423537 5.341001 6.999708 42 H 4.941444 2.860901 3.750301 6.229413 5.527940 43 H 4.948947 5.363293 7.158621 5.825877 3.494370 44 H 6.457830 4.457034 4.797935 7.243127 7.037761 45 H 6.333601 6.889196 8.584046 6.861576 4.838767 46 H 4.581155 5.209932 6.172794 4.625979 3.728018 47 H 8.291250 8.765503 10.410710 8.611254 6.866236 48 H 7.060611 7.538513 8.549801 6.974637 6.151295 16 17 18 19 20 16 C 0.000000 17 C 2.373294 0.000000 18 C 6.633594 6.768298 0.000000 19 C 1.383907 2.789535 7.991121 0.000000 20 C 2.756170 1.392123 8.107648 2.428032 0.000000 21 C 3.401236 4.183184 6.868594 4.127908 4.802762 22 C 6.651086 7.247529 1.368366 8.006707 8.521652 23 C 2.362409 2.386061 8.617254 1.386667 1.385379 24 C 7.910215 7.746768 1.475040 9.257743 9.117987 25 C 4.534847 4.152535 7.383649 5.131183 4.784927 26 C 9.125304 9.107696 2.508022 10.486906 10.474705 27 C 8.098354 7.517056 2.484324 9.395002 8.889693 28 C 10.321271 10.102161 3.778865 11.674366 11.480632 29 C 9.421924 8.688717 3.763742 10.700251 10.048725 30 C 10.453520 9.914611 4.266675 11.770691 11.287546 31 C 11.807556 11.140370 5.704644 13.109317 12.502001 32 H 2.765421 3.846342 4.314919 3.985383 4.811151 33 H 4.123141 4.470665 3.658309 5.449104 5.722281 34 H 2.941752 4.209548 4.678911 4.229545 5.209352 35 H 4.552785 3.776703 4.071279 5.569478 4.936084 36 H 3.382737 2.959601 5.335526 4.158226 3.804584 37 H 4.574838 4.590565 4.290814 5.532828 5.541645 38 H 3.963492 2.852389 4.917756 5.013499 4.166489 39 H 3.354991 1.083645 6.548429 3.873144 2.148452 40 H 2.153566 3.872162 8.655482 1.082673 3.413351 41 H 3.839203 2.167408 8.870785 3.400494 1.083196 42 H 3.333725 4.691090 7.093683 3.995100 5.201883 43 H 7.566491 8.282507 2.213607 8.913532 9.545009 44 H 5.409402 4.672250 8.124486 5.878242 5.187942 45 H 9.248801 9.499285 2.735336 10.613584 10.841019 46 H 7.329386 6.551700 2.673287 8.581266 7.913503 47 H 11.257450 11.135672 4.655179 12.619400 12.512762 48 H 9.761034 8.772547 4.633825 10.983817 10.097815 21 22 23 24 25 21 C 0.000000 22 C 6.837059 0.000000 23 C 4.754584 8.825677 0.000000 24 C 7.932594 2.536666 9.768761 0.000000 25 C 2.091721 7.702139 5.217503 8.161308 0.000000 26 C 9.018329 3.022861 11.072526 1.401325 9.328784 27 C 8.095586 3.766455 9.714664 1.400832 7.975728 28 C 10.093949 4.404539 12.175448 2.421909 10.202131 29 C 9.276242 4.947821 10.949676 2.421977 8.976852 30 C 10.209614 5.203016 12.119241 2.791775 10.041471 31 C 11.471677 6.616816 13.396389 4.229761 11.160014 32 H 4.769708 4.230385 4.838176 5.697132 5.925209 33 H 3.246008 3.817036 6.101858 4.690226 3.888649 34 H 2.642844 4.443413 5.187628 5.969692 4.134893 35 H 6.320821 4.869678 5.696549 4.863345 6.510686 36 H 5.984133 5.798608 4.304393 6.375520 6.461425 37 H 6.874778 4.678220 5.931697 5.331823 7.535743 38 H 3.770156 5.622543 5.058009 5.622492 3.250558 39 H 4.678208 7.218103 3.372328 7.355709 4.236442 40 H 4.580406 8.522900 2.163044 9.985983 5.830119 41 H 5.639262 9.389404 2.141497 9.782750 5.298662 42 H 1.081204 6.861129 4.879257 8.271847 3.152639 43 H 7.556852 1.079918 9.796088 2.941560 8.488171 44 H 3.136063 8.551692 5.751428 8.773568 1.080516 45 H 9.164826 2.727495 11.317377 2.161928 9.697324 46 H 7.448214 4.030564 8.803790 2.146652 7.211615 47 H 10.969584 5.068510 13.170115 3.406278 11.140181 48 H 9.603820 5.889993 11.101597 3.406673 9.078964 26 27 28 29 30 26 C 0.000000 27 C 2.416524 0.000000 28 C 1.385760 2.791328 0.000000 29 C 2.790894 1.386795 2.428504 0.000000 30 C 2.407490 2.407736 1.400205 1.399166 0.000000 31 C 3.721713 3.722355 2.455678 2.455210 1.437986 32 H 6.805158 6.152676 8.075377 7.531677 8.391727 33 H 5.792369 4.966460 6.891013 6.210893 7.069890 34 H 7.001832 6.435544 8.233705 7.756826 8.565310 35 H 6.182564 4.663922 7.123256 5.847120 6.978434 36 H 7.650283 6.350727 8.708103 7.586172 8.679132 37 H 6.460800 5.537714 7.554872 6.778306 7.692148 38 H 6.962480 5.264661 7.824821 6.354607 7.559495 39 H 8.746645 6.946879 9.633194 8.026617 9.312599 40 H 11.156882 10.230009 12.392708 11.562080 12.577350 41 H 11.163962 9.424205 12.096269 10.504272 11.795730 42 H 9.287734 8.596437 10.443028 9.831809 10.689147 43 H 2.916592 4.303653 4.247032 5.301851 5.276741 44 H 9.947809 8.443858 10.720318 9.335929 10.439582 45 H 1.084541 3.403998 2.134049 3.875307 3.386222 46 H 3.394436 1.083564 3.874812 2.148524 3.394414 47 H 2.149202 3.875401 1.084107 3.409207 2.156868 48 H 3.875075 2.150600 3.409098 1.084209 2.155422 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.395344 3.329894 0.000000 34 H 9.943882 2.562771 1.782601 0.000000 35 H 8.227094 3.061589 4.268487 4.699264 0.000000 36 H 9.963749 2.502708 4.747578 4.522305 1.777502 37 H 9.004874 2.488000 4.909014 4.831596 1.774763 38 H 8.739795 4.038932 2.567068 3.506629 3.450652 39 H 10.469631 4.300777 4.513169 4.669977 3.446809 40 H 13.942471 4.520163 6.127487 4.695994 6.455474 41 H 12.946122 5.785418 6.576792 6.216718 5.487580 42 H 11.997946 4.678206 3.637075 2.534910 6.706584 43 H 6.618864 5.166542 4.632069 5.205289 5.932267 44 H 11.469945 6.865426 4.778235 5.186708 7.124809 45 H 4.587541 6.825131 5.998783 7.007168 6.636991 46 H 4.600828 5.592884 4.460714 5.934402 3.825179 47 H 2.674371 8.950666 7.786778 9.074540 8.137439 48 H 2.673100 8.068285 6.695241 8.295875 6.076469 36 37 38 39 40 36 H 0.000000 37 H 1.773998 0.000000 38 H 3.963284 4.801280 0.000000 39 H 3.095593 4.633539 2.390483 0.000000 40 H 4.977614 6.201621 5.989204 4.955751 0.000000 41 H 4.461706 6.231450 4.725710 2.501974 4.297603 42 H 6.204832 6.991018 4.581459 5.343653 4.210295 43 H 6.842921 5.655401 6.600847 8.272997 9.363526 44 H 7.148228 8.296945 3.767854 4.597662 6.605816 45 H 7.949128 6.658916 7.483510 9.250386 11.195713 46 H 5.535691 4.950097 4.341572 5.924701 9.467958 47 H 9.687910 8.459573 8.859709 10.692904 13.300599 48 H 7.842399 7.203185 6.445987 8.005156 11.902235 41 42 43 44 45 41 H 0.000000 42 H 6.124593 0.000000 43 H 10.431644 7.512431 0.000000 44 H 5.501900 4.169057 9.341020 0.000000 45 H 11.601791 9.312407 2.268417 10.395702 0.000000 46 H 8.402299 8.016606 4.773189 7.648062 4.295315 47 H 13.149402 11.271838 4.703331 11.668920 2.461425 48 H 10.448884 10.250052 6.321571 9.323323 4.959456 46 47 48 46 H 0.000000 47 H 4.958902 0.000000 48 H 2.484729 4.301799 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2895250 0.0617519 0.0598152 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7456024232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= 0.000059 0.000096 -0.000109 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3478. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1363 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3478. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3687 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88239925 A.U. after 8 cycles NFock= 8 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 0.000028002 0.000003638 0.000019840 2 9 -0.000000822 0.000000957 -0.000025674 3 9 -0.000020101 -0.000007878 -0.000007906 4 8 0.000071498 -0.000026452 0.000003635 5 7 -0.000005999 0.000019294 -0.000071625 6 7 0.000009092 0.000027305 -0.000069109 7 7 0.000061163 -0.000018967 0.000019391 8 7 -0.000126038 0.000064155 0.000028427 9 7 -0.000021631 0.000051290 -0.000155546 10 6 -0.000032197 0.000010083 0.000005633 11 6 -0.000011561 -0.000023005 -0.000004814 12 6 0.000011062 -0.000016827 0.000021250 13 6 0.000014271 -0.000012256 0.000015552 14 6 -0.000005978 0.000018952 0.000006743 15 6 -0.000017711 -0.000013507 0.000024073 16 6 -0.000014662 -0.000007789 0.000011607 17 6 -0.000006080 -0.000008588 -0.000020897 18 6 0.000009374 -0.000018868 0.000005741 19 6 0.000013480 -0.000006431 0.000024959 20 6 0.000001653 0.000013802 -0.000008478 21 6 0.000029325 0.000037952 -0.000020396 22 6 -0.000020509 -0.000008110 -0.000013081 23 6 0.000022118 0.000015214 0.000006409 24 6 -0.000026730 0.000015158 -0.000003129 25 6 0.000019504 -0.000080853 0.000076959 26 6 0.000009132 -0.000014777 0.000031470 27 6 -0.000001323 -0.000000105 -0.000024624 28 6 0.000078233 0.000000738 0.000024442 29 6 -0.000030260 0.000005532 -0.000023021 30 6 -0.000089251 0.000043920 -0.000162934 31 6 0.000074050 -0.000094244 0.000318961 32 1 0.000004856 0.000017341 -0.000021786 33 1 -0.000005813 -0.000004333 0.000009458 34 1 0.000004956 0.000010130 -0.000000369 35 1 0.000001651 -0.000004211 -0.000017257 36 1 0.000006855 0.000006532 0.000002328 37 1 -0.000002286 0.000007136 0.000000391 38 1 -0.000028974 -0.000004404 0.000004852 39 1 -0.000017609 0.000000366 -0.000004442 40 1 -0.000005056 -0.000002785 0.000003051 41 1 0.000001717 0.000003061 -0.000006746 42 1 0.000011791 0.000005984 -0.000005052 43 1 -0.000004680 -0.000007916 0.000008688 44 1 0.000002381 -0.000009914 0.000012130 45 1 0.000011365 0.000009672 -0.000020393 46 1 0.000014875 0.000006856 -0.000002296 47 1 -0.000005896 -0.000004103 0.000003311 48 1 -0.000011239 0.000001257 0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318961 RMS 0.000042852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335411 RMS 0.000027863 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= 1.95D-07 DEPred=-7.58D-07 R=-2.58D-01 Trust test=-2.58D-01 RLast= 8.64D-03 DXMaxT set to 1.63D-01 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00297 0.00382 0.00473 0.00690 0.00914 Eigenvalues --- 0.00961 0.01081 0.01272 0.01423 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 0.02530 Eigenvalues --- 0.02625 0.02683 0.03895 0.04880 0.05000 Eigenvalues --- 0.05452 0.05520 0.05640 0.05716 0.05973 Eigenvalues --- 0.06683 0.07355 0.08034 0.09144 0.12302 Eigenvalues --- 0.13769 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 0.16850 Eigenvalues --- 0.17118 0.18772 0.19847 0.21436 0.22141 Eigenvalues --- 0.22468 0.22631 0.23260 0.23531 0.23761 Eigenvalues --- 0.24070 0.24236 0.24592 0.24896 0.24987 Eigenvalues --- 0.25000 0.25129 0.25557 0.25844 0.26763 Eigenvalues --- 0.27682 0.28436 0.28753 0.29276 0.29733 Eigenvalues --- 0.30651 0.31796 0.32495 0.33318 0.34351 Eigenvalues --- 0.34459 0.34569 0.34618 0.34831 0.35163 Eigenvalues --- 0.35371 0.35454 0.35481 0.35502 0.35573 Eigenvalues --- 0.35639 0.35715 0.35865 0.36007 0.36064 Eigenvalues --- 0.36258 0.38829 0.39906 0.41902 0.42450 Eigenvalues --- 0.42991 0.43380 0.45111 0.45544 0.46326 Eigenvalues --- 0.46622 0.46795 0.47161 0.47456 0.47634 Eigenvalues --- 0.47887 0.48134 0.48960 0.49458 0.52361 Eigenvalues --- 0.52802 0.53417 0.54918 0.56597 0.60454 Eigenvalues --- 0.62060 0.65486 1.29514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.57196248D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.48785 0.57828 0.15576 -0.11952 -0.07074 RFO-DIIS coefs: 0.00004 -0.00393 -0.02775 Iteration 1 RMS(Cart)= 0.00144955 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000126 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 3.29670 0.00001 -0.00019 0.00013 -0.00006 3.29664 R2 3.24154 -0.00003 -0.00007 0.00000 -0.00006 3.24147 R3 2.55389 -0.00003 -0.00009 0.00004 -0.00005 2.55383 R4 2.53293 0.00002 0.00014 -0.00007 0.00007 2.53300 R5 2.65961 0.00001 0.00015 -0.00011 0.00003 2.65965 R6 1.83936 0.00000 0.00001 -0.00000 0.00000 1.83936 R7 2.54947 -0.00008 0.00002 -0.00008 -0.00006 2.54941 R8 2.74172 0.00002 0.00016 -0.00011 0.00005 2.74176 R9 2.53492 0.00004 -0.00012 0.00011 -0.00001 2.53491 R10 2.44965 0.00005 0.00008 -0.00000 0.00007 2.44973 R11 2.60899 0.00002 -0.00005 0.00007 0.00002 2.60901 R12 2.49820 0.00002 0.00001 0.00000 0.00001 2.49821 R13 2.49977 0.00000 0.00012 -0.00008 0.00004 2.49981 R14 2.56153 0.00002 -0.00004 0.00006 0.00002 2.56155 R15 2.18835 0.00006 -0.00001 0.00003 0.00002 2.18837 R16 2.93965 -0.00003 -0.00016 0.00007 -0.00009 2.93956 R17 2.92470 0.00004 -0.00002 0.00006 0.00004 2.92475 R18 2.89474 0.00002 -0.00027 0.00033 0.00006 2.89479 R19 2.89277 -0.00002 -0.00010 0.00007 -0.00002 2.89275 R20 2.84881 -0.00000 0.00002 -0.00002 0.00000 2.84882 R21 2.06931 -0.00002 0.00007 -0.00011 -0.00004 2.06927 R22 2.06497 -0.00001 -0.00002 0.00002 -0.00001 2.06496 R23 2.05960 -0.00001 0.00006 -0.00008 -0.00002 2.05958 R24 2.63358 0.00000 -0.00009 0.00014 0.00005 2.63363 R25 2.63703 0.00003 -0.00010 0.00012 0.00002 2.63705 R26 2.06070 0.00001 -0.00002 0.00003 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 2.06362 R29 2.61521 -0.00001 0.00005 -0.00006 -0.00000 2.61520 R30 2.63073 -0.00001 0.00005 -0.00004 0.00001 2.63075 R31 2.04779 -0.00001 0.00001 -0.00002 -0.00001 2.04778 R32 2.58584 0.00001 0.00004 -0.00002 0.00002 2.58585 R33 2.78742 0.00000 -0.00006 0.00007 0.00001 2.78743 R34 2.62042 0.00002 -0.00006 0.00006 0.00000 2.62042 R35 2.04596 0.00001 -0.00002 0.00003 0.00001 2.04596 R36 2.61799 0.00001 -0.00003 0.00002 -0.00001 2.61798 R37 2.04694 0.00001 -0.00003 0.00004 0.00000 2.04695 R38 2.04318 -0.00001 0.00000 -0.00002 -0.00002 2.04316 R39 2.04075 0.00000 -0.00002 0.00003 0.00001 2.04076 R40 2.64812 0.00004 -0.00001 0.00006 0.00005 2.64817 R41 2.64719 0.00003 -0.00015 0.00018 0.00003 2.64721 R42 2.04188 -0.00001 0.00001 -0.00002 -0.00001 2.04187 R43 2.61871 0.00000 0.00005 -0.00005 0.00000 2.61871 R44 2.04949 -0.00002 -0.00000 -0.00002 -0.00003 2.04946 R45 2.62066 -0.00001 0.00008 -0.00009 -0.00001 2.62066 R46 2.04764 -0.00001 0.00004 -0.00006 -0.00002 2.04762 R47 2.64600 0.00001 -0.00010 0.00012 0.00002 2.64603 R48 2.04867 -0.00000 -0.00002 0.00001 -0.00000 2.04866 R49 2.64404 0.00003 -0.00003 0.00006 0.00003 2.64407 R50 2.04886 -0.00000 -0.00003 0.00003 -0.00000 2.04885 R51 2.71740 -0.00003 0.00007 -0.00010 -0.00004 2.71736 A1 1.56116 -0.00000 0.00004 -0.00003 0.00001 1.56117 A2 1.87605 -0.00004 0.00008 -0.00023 -0.00016 1.87589 A3 2.09775 -0.00001 0.00012 -0.00011 0.00001 2.09776 A4 1.91333 0.00001 -0.00007 0.00012 0.00005 1.91337 A5 2.26353 0.00000 -0.00005 0.00001 -0.00004 2.26349 A6 1.95021 -0.00004 -0.00006 -0.00001 -0.00007 1.95014 A7 1.79337 -0.00004 0.00011 -0.00023 -0.00012 1.79325 A8 1.79235 -0.00011 0.00001 -0.00020 -0.00018 1.79217 A9 1.87195 -0.00002 0.00019 -0.00040 -0.00021 1.87174 A10 1.90143 0.00000 0.00026 -0.00033 -0.00007 1.90136 A11 1.92918 0.00002 0.00007 -0.00002 0.00006 1.92924 A12 1.92118 0.00001 0.00008 -0.00004 0.00004 1.92122 A13 1.91108 -0.00001 -0.00026 0.00033 0.00006 1.91114 A14 1.92823 0.00001 -0.00033 0.00043 0.00011 1.92833 A15 1.94100 -0.00000 -0.00005 0.00003 -0.00002 1.94097 A16 1.94886 -0.00000 0.00023 -0.00027 -0.00003 1.94882 A17 1.85785 -0.00000 -0.00001 0.00003 0.00003 1.85788 A18 1.92107 0.00000 0.00009 -0.00010 -0.00001 1.92106 A19 1.91103 0.00000 -0.00025 0.00022 -0.00003 1.91100 A20 1.88181 0.00001 -0.00004 0.00010 0.00007 1.88187 A21 1.92744 0.00002 0.00012 -0.00012 0.00000 1.92744 A22 1.89919 -0.00001 0.00004 -0.00006 -0.00003 1.89917 A23 1.87779 -0.00001 -0.00013 0.00010 -0.00003 1.87776 A24 1.89417 -0.00001 0.00008 -0.00004 0.00004 1.89421 A25 1.95321 0.00000 -0.00012 0.00018 0.00005 1.95326 A26 1.91141 -0.00000 0.00002 -0.00005 -0.00003 1.91138 A27 2.13230 -0.00002 -0.00033 0.00031 -0.00001 2.13228 A28 2.11542 0.00003 0.00022 -0.00019 0.00003 2.11545 A29 2.03547 -0.00001 0.00011 -0.00013 -0.00002 2.03545 A30 1.91770 0.00002 0.00007 0.00006 0.00013 1.91783 A31 1.92914 -0.00001 -0.00007 0.00003 -0.00003 1.92911 A32 1.91871 -0.00001 0.00002 -0.00006 -0.00004 1.91867 A33 1.90307 -0.00001 -0.00004 0.00001 -0.00003 1.90303 A34 1.89919 -0.00000 0.00001 -0.00002 -0.00001 1.89918 A35 1.89557 0.00001 0.00001 -0.00002 -0.00001 1.89556 A36 1.98874 0.00001 0.00003 0.00000 0.00004 1.98878 A37 2.11378 0.00000 -0.00011 0.00010 -0.00000 2.11377 A38 2.18066 -0.00002 0.00007 -0.00011 -0.00003 2.18063 A39 2.07460 -0.00001 -0.00016 0.00017 0.00001 2.07461 A40 2.04869 0.00000 0.00021 -0.00023 -0.00002 2.04868 A41 2.15986 0.00001 -0.00004 0.00005 0.00001 2.15987 A42 2.12738 0.00000 -0.00006 0.00007 0.00002 2.12740 A43 2.06329 0.00002 0.00016 -0.00006 0.00009 2.06339 A44 2.09248 -0.00002 -0.00010 -0.00001 -0.00011 2.09237 A45 2.00347 0.00001 0.00003 -0.00001 0.00002 2.00348 A46 2.07636 0.00002 -0.00006 0.00011 0.00006 2.07642 A47 2.20333 -0.00002 0.00003 -0.00010 -0.00008 2.20325 A48 2.04218 -0.00001 -0.00004 0.00002 -0.00002 2.04216 A49 2.11461 0.00001 -0.00004 0.00004 0.00000 2.11461 A50 2.12639 0.00000 0.00009 -0.00006 0.00002 2.12641 A51 2.06688 -0.00000 -0.00004 0.00001 -0.00003 2.06686 A52 2.12468 -0.00000 -0.00006 0.00003 -0.00003 2.12465 A53 2.09162 0.00001 0.00009 -0.00004 0.00006 2.09168 A54 1.92489 0.00005 0.00004 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-0.00410 D25 3.13215 0.00001 0.00005 0.00004 0.00009 3.13224 D26 0.01622 -0.00001 -0.00027 0.00013 -0.00013 0.01609 D27 -3.13301 -0.00000 0.00015 -0.00024 -0.00009 -3.13310 D28 -0.00736 0.00000 0.00005 -0.00004 0.00001 -0.00735 D29 3.13958 0.00000 0.00018 -0.00016 0.00002 3.13961 D30 -0.92764 -0.00001 -0.00113 -0.00011 -0.00124 -0.92888 D31 1.22575 -0.00001 -0.00087 -0.00041 -0.00128 1.22447 D32 -3.00800 -0.00000 -0.00079 -0.00041 -0.00121 -3.00921 D33 -2.99390 -0.00000 -0.00160 0.00054 -0.00105 -2.99496 D34 -0.84051 -0.00001 -0.00134 0.00024 -0.00110 -0.84161 D35 1.20892 0.00000 -0.00126 0.00024 -0.00102 1.20790 D36 1.16629 -0.00001 -0.00107 -0.00018 -0.00125 1.16504 D37 -2.96350 -0.00001 -0.00082 -0.00048 -0.00130 -2.96480 D38 -0.91407 -0.00000 -0.00074 -0.00048 -0.00122 -0.91529 D39 1.29019 0.00001 -0.00011 0.00016 0.00005 1.29024 D40 -0.79025 0.00001 -0.00027 0.00034 0.00006 -0.79019 D41 -2.90154 0.00002 -0.00027 0.00031 0.00004 -2.90150 D42 -2.94496 -0.00001 0.00033 -0.00055 -0.00022 -2.94518 D43 1.25779 -0.00001 0.00016 -0.00037 -0.00021 1.25758 D44 -0.85350 -0.00001 0.00016 -0.00039 -0.00023 -0.85373 D45 -0.83221 -0.00001 -0.00016 0.00012 -0.00004 -0.83225 D46 -2.91265 -0.00001 -0.00033 0.00029 -0.00003 -2.91268 D47 1.25924 -0.00001 -0.00032 0.00027 -0.00005 1.25919 D48 -3.04289 -0.00002 0.00020 0.00000 0.00021 -3.04269 D49 0.09967 -0.00001 0.00039 -0.00021 0.00018 0.09985 D50 1.18176 0.00001 0.00008 0.00030 0.00039 1.18215 D51 -1.95886 0.00001 0.00027 0.00010 0.00036 -1.95850 D52 -0.93698 0.00000 0.00036 -0.00013 0.00023 -0.93675 D53 2.20559 0.00001 0.00054 -0.00034 0.00020 2.20579 D54 1.10661 -0.00000 0.00007 -0.00019 -0.00012 1.10650 D55 -0.99446 -0.00000 0.00011 -0.00025 -0.00014 -0.99460 D56 -3.08687 0.00000 0.00013 -0.00021 -0.00008 -3.08695 D57 -1.06258 0.00001 -0.00027 0.00021 -0.00006 -1.06264 D58 3.11952 0.00000 -0.00022 0.00015 -0.00008 3.11945 D59 1.02711 0.00001 -0.00020 0.00019 -0.00001 1.02710 D60 -3.12828 -0.00001 -0.00013 0.00001 -0.00012 -3.12840 D61 1.05383 -0.00001 -0.00008 -0.00005 -0.00014 1.05369 D62 -1.03858 -0.00000 -0.00006 -0.00001 -0.00008 -1.03866 D63 1.86242 0.00000 -0.00003 0.00007 0.00003 1.86245 D64 -1.28242 0.00000 -0.00004 0.00017 0.00013 -1.28229 D65 -2.25612 -0.00000 0.00014 -0.00016 -0.00002 -2.25614 D66 0.88223 -0.00000 0.00013 -0.00006 0.00007 0.88230 D67 -0.17253 0.00000 -0.00013 0.00011 -0.00002 -0.17255 D68 2.96582 0.00000 -0.00014 0.00022 0.00008 2.96590 D69 0.00756 -0.00000 -0.00011 0.00013 0.00002 0.00758 D70 3.14027 0.00000 0.00004 -0.00008 -0.00004 3.14023 D71 -3.13497 -0.00000 -0.00028 0.00033 0.00005 -3.13492 D72 -0.00225 -0.00000 -0.00013 0.00012 -0.00001 -0.00227 D73 3.14056 0.00000 0.00001 0.00006 0.00007 3.14062 D74 0.00778 -0.00000 0.00006 0.00000 0.00006 0.00784 D75 -0.00011 0.00000 0.00018 -0.00014 0.00004 -0.00007 D76 -3.13289 0.00000 0.00023 -0.00020 0.00003 -3.13286 D77 3.13585 -0.00000 0.00016 -0.00023 -0.00007 3.13578 D78 -0.00409 -0.00000 0.00010 -0.00017 -0.00007 -0.00415 D79 0.00302 -0.00000 0.00001 -0.00002 -0.00001 0.00300 D80 -3.13692 -0.00000 -0.00004 0.00004 -0.00001 -3.13693 D81 0.00153 -0.00000 -0.00011 0.00007 -0.00004 0.00148 D82 -3.13971 0.00000 -0.00005 0.00007 0.00002 -3.13969 D83 3.13416 -0.00000 -0.00016 0.00013 -0.00003 3.13413 D84 -0.00707 0.00000 -0.00010 0.00013 0.00003 -0.00704 D85 0.00518 0.00000 -0.00033 0.00037 0.00004 0.00522 D86 -3.12635 0.00000 -0.00003 0.00006 0.00004 -3.12631 D87 3.13883 -0.00000 -0.00014 0.00012 -0.00003 3.13880 D88 0.00730 -0.00000 0.00016 -0.00019 -0.00003 0.00727 D89 -2.95380 -0.00000 0.00024 -0.00047 -0.00023 -2.95403 D90 0.18800 -0.00001 0.00015 -0.00044 -0.00029 0.18771 D91 0.19603 -0.00000 0.00004 -0.00021 -0.00017 0.19587 D92 -2.94535 -0.00001 -0.00004 -0.00018 -0.00022 -2.94557 D93 3.14114 -0.00000 -0.00001 -0.00004 -0.00004 3.14110 D94 -0.00145 0.00000 0.00007 -0.00005 0.00002 -0.00144 D95 -0.00212 -0.00000 0.00004 -0.00010 -0.00005 -0.00217 D96 3.13847 0.00000 0.00012 -0.00011 0.00001 3.13848 D97 3.13986 0.00001 0.00006 0.00001 0.00007 3.13994 D98 -0.00072 0.00000 -0.00002 0.00003 0.00001 -0.00070 D99 -0.00208 0.00000 0.00000 0.00001 0.00001 -0.00207 D100 3.14053 -0.00000 -0.00008 0.00003 -0.00005 3.14048 D101 -3.13324 -0.00000 -0.00005 -0.00001 -0.00006 -3.13330 D102 0.02156 -0.00000 -0.00003 -0.00007 -0.00010 0.02146 D103 0.00814 0.00000 0.00003 -0.00003 -0.00000 0.00814 D104 -3.12024 -0.00000 0.00006 -0.00010 -0.00004 -3.12028 D105 3.13499 0.00000 0.00005 0.00001 0.00006 3.13505 D106 -0.00376 0.00000 0.00005 0.00002 0.00007 -0.00369 D107 -0.00640 -0.00000 -0.00003 0.00004 0.00000 -0.00640 D108 3.13803 0.00000 -0.00003 0.00005 0.00002 3.13805 D109 -0.00449 -0.00000 -0.00003 0.00002 -0.00000 -0.00449 D110 -3.13943 -0.00000 0.00000 -0.00001 -0.00001 -3.13944 D111 3.12406 0.00000 -0.00005 0.00009 0.00004 3.12410 D112 -0.01088 0.00000 -0.00002 0.00005 0.00003 -0.01085 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 3.13976 -0.00000 0.00003 -0.00004 -0.00001 3.13975 D116 -0.00008 -0.00000 -0.00001 -0.00000 -0.00001 -0.00009 D117 -0.00098 -0.00000 0.00002 -0.00001 0.00001 -0.00097 D118 -3.13939 -0.00000 0.00005 -0.00005 0.00001 -3.13938 D119 3.13400 0.00000 -0.00001 0.00003 0.00001 3.13401 D120 -0.00441 -0.00000 0.00002 -0.00001 0.00001 -0.00439 D121 0.00269 0.00000 -0.00002 0.00001 -0.00000 0.00268 D122 3.14109 -0.00000 -0.00005 0.00005 -0.00001 3.14109 D123 -3.14065 0.00000 0.00002 -0.00002 -0.00000 -3.14065 D124 -0.00224 0.00000 -0.00002 0.00001 -0.00001 -0.00224 Item Value Threshold Converged? Maximum Force 0.000335 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.009581 0.000006 NO RMS Displacement 0.001450 0.000004 NO Predicted change in Energy=-7.792934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758127 -1.551104 2.613450 2 9 0 -3.555717 -0.924038 1.740935 3 9 0 -6.939074 -0.985888 -1.490621 4 8 0 -0.783445 0.305649 -1.221895 5 7 0 -2.203194 2.004671 0.783466 6 7 0 1.569098 -1.037110 0.239027 7 7 0 -1.993284 2.742269 -0.326457 8 7 0 -3.829158 3.466147 0.762025 9 7 0 8.696175 0.782347 -1.731073 10 6 0 -1.506602 -0.180111 -0.116488 11 6 0 -0.867633 -1.538348 0.291738 12 6 0 -1.387548 0.833980 1.046632 13 6 0 -2.976299 -0.397974 -0.489471 14 6 0 -0.783884 -2.492176 -0.902614 15 6 0 0.498763 -1.349936 0.900101 16 6 0 -3.934760 -0.764334 0.453619 17 6 0 -3.420343 -0.238005 -1.802697 18 6 0 2.669095 -0.932792 1.066828 19 6 0 -5.270275 -0.968009 0.153435 20 6 0 -4.752192 -0.433424 -2.157684 21 6 0 -3.306542 2.438655 1.410903 22 6 0 2.416460 -1.173947 2.389881 23 6 0 -5.652032 -0.795158 -1.168394 24 6 0 3.973750 -0.574020 0.479536 25 6 0 -2.992183 3.607645 -0.294793 26 6 0 5.158437 -0.669683 1.221928 27 6 0 4.033452 -0.128018 -0.847071 28 6 0 6.375565 -0.319673 0.659413 29 6 0 5.246152 0.222997 -1.420953 30 6 0 6.420578 0.128856 -0.666258 31 6 0 7.681127 0.490798 -1.255973 32 1 0 -1.519437 -1.969565 1.058712 33 1 0 -0.343157 1.143970 1.131561 34 1 0 -1.718948 0.407776 1.993401 35 1 0 -0.125307 -2.074883 -1.665038 36 1 0 -1.773990 -2.651736 -1.335607 37 1 0 -0.384426 -3.456489 -0.581620 38 1 0 -1.025541 1.240777 -1.341599 39 1 0 -2.695037 0.038585 -2.558808 40 1 0 -5.980574 -1.248091 0.921042 41 1 0 -5.093775 -0.310242 -3.178207 42 1 0 -3.675352 1.985864 2.320817 43 1 0 3.095913 -1.143313 3.228711 44 1 0 -3.113220 4.364205 -1.056678 45 1 0 5.136151 -1.031494 2.244080 46 1 0 3.116183 -0.058250 -1.419643 47 1 0 7.290191 -0.396921 1.236280 48 1 0 5.289311 0.570360 -2.447101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445643 0.000000 3 F 8.741268 4.679091 0.000000 4 O 4.531429 4.239809 6.295400 0.000000 5 N 4.976123 3.365026 6.045120 2.987278 0.000000 6 N 2.561201 5.341558 8.682356 3.077621 4.876374 7 N 5.886117 4.489667 6.302005 2.864024 1.349089 8 N 7.045833 4.506302 5.879337 4.816747 2.186351 9 N 9.345184 12.848169 15.736756 9.505246 11.252254 10 C 3.802785 2.863969 5.661208 1.407425 2.463418 11 C 2.834361 3.115019 6.351726 2.387153 3.818181 12 C 3.570360 2.876393 6.369381 2.406301 1.450879 13 C 4.990367 2.363721 4.129350 2.416639 2.826794 14 C 3.952988 4.138896 6.364041 2.815984 5.007887 15 C 1.744507 4.162595 7.821094 2.981255 4.309009 16 C 5.225616 1.351430 3.585395 3.725989 3.282455 17 C 6.219822 3.611966 3.610844 2.754292 3.633082 18 C 2.534984 6.261212 9.942851 4.323427 5.696330 19 C 6.537071 2.337050 2.342676 4.862652 4.317494 20 C 7.374045 4.107492 2.352158 4.144018 4.592610 21 C 5.821154 3.388025 5.774221 4.224613 1.341416 22 C 1.715313 6.012527 10.130137 5.047130 5.833128 23 C 7.480905 3.588223 1.340405 4.991771 4.852142 24 C 3.981019 7.642415 11.096886 5.128312 6.700496 25 C 7.009665 4.999791 6.173208 4.079365 2.086785 26 C 4.698507 8.733301 12.401923 6.498423 7.844618 27 C 4.972739 8.057724 11.024810 4.850882 6.789902 28 C 6.073738 10.008262 13.503559 7.428443 8.888929 29 C 6.290167 9.422638 12.245243 6.033447 7.970355 30 C 6.755894 10.316473 13.431401 7.227582 8.943703 31 C 8.189611 11.715370 14.696461 8.466665 10.205436 32 H 2.789196 2.388512 6.069530 3.304460 4.042009 33 H 3.266840 3.868918 7.410685 2.536807 2.078873 34 H 3.218319 2.282802 6.428875 3.350182 2.061191 35 H 4.400029 4.969186 6.902446 2.509274 5.191873 36 H 4.818511 3.952797 5.429289 3.120936 5.133889 37 H 3.891579 4.675966 7.063538 3.837037 5.915712 38 H 5.159311 4.537646 6.320611 0.973347 2.546822 39 H 6.419012 4.489455 4.494710 2.347945 3.908734 40 H 6.954578 2.580149 2.608369 5.832361 4.986782 41 H 8.326331 5.190407 2.590284 4.773408 5.423019 42 H 5.679042 2.969529 5.831831 4.872068 2.128627 43 H 2.451548 6.819512 11.090440 6.079211 6.630955 44 H 7.965429 5.998996 6.591583 4.682630 3.127568 45 H 4.424198 8.707082 12.639666 6.988745 8.075746 46 H 4.904577 7.433242 10.098205 3.921558 6.115970 47 H 6.774703 10.870430 14.500168 8.468756 9.802910 48 H 7.116278 9.899868 12.364068 6.200771 8.284409 6 7 8 9 10 6 N 0.000000 7 N 5.224370 0.000000 8 N 7.049398 2.253714 0.000000 9 N 7.614915 10.958046 13.049992 0.000000 10 C 3.212595 2.970059 4.411491 10.374482 0.000000 11 C 2.488308 4.469109 5.834104 10.047080 1.555551 12 C 3.590955 2.427726 3.601494 10.459435 1.547708 13 C 4.647563 3.294543 4.150306 11.797516 1.531859 14 C 2.992839 5.403148 6.895384 10.063815 2.546754 15 C 1.296340 4.945794 6.476466 8.869457 2.534449 16 C 5.514790 4.083394 4.243022 12.911453 2.561696 17 C 5.449929 3.619090 4.523900 12.159615 2.551285 18 C 1.380627 6.097958 7.853079 6.862627 4.404907 19 C 6.840258 4.973442 4.702014 14.201297 3.854721 20 C 6.787295 4.588026 4.958160 13.509947 3.842461 21 C 6.101319 2.198919 1.322842 12.517211 3.525712 22 C 2.315798 6.493157 7.949096 7.761712 4.760253 23 C 7.360985 5.158360 5.020767 14.445628 4.320808 24 C 2.460619 6.874074 8.791366 5.387747 5.526723 25 C 6.531768 1.321998 1.355512 12.110447 4.072572 26 C 3.739579 8.073787 9.904214 4.831583 6.815701 27 C 2.842375 6.695606 8.793626 4.832309 5.588261 28 C 4.877865 8.965772 10.884821 3.509145 7.921493 29 C 4.226597 7.743002 9.881531 3.508804 6.889398 30 C 5.071082 8.816942 10.873573 2.596001 7.952226 31 C 6.475062 9.976340 12.058677 1.158034 9.282398 32 H 3.328724 4.934025 5.913526 10.941419 2.140888 33 H 3.034872 2.720900 4.204910 9.488676 2.159727 34 H 3.997095 3.302553 3.914448 11.067375 2.200530 35 H 2.751990 5.337236 7.093107 9.272900 2.810008 36 H 4.032707 5.491972 6.786182 11.026045 2.768876 37 H 3.216072 6.409222 7.848213 10.086937 3.494321 38 H 3.797275 2.054633 4.151840 9.740308 1.936813 39 H 5.212279 3.575717 4.905338 11.445438 2.724910 40 H 7.583350 5.777344 5.184392 15.052021 4.715238 41 H 7.523278 5.202244 5.602303 13.908655 4.717931 42 H 6.401287 3.226385 2.155162 13.073673 3.916041 43 H 3.358669 7.323722 8.676882 7.724672 5.770724 44 H 7.264789 2.101941 2.150989 12.359059 4.910804 45 H 4.091960 8.466275 10.139134 5.636101 7.100937 46 H 2.470389 5.928289 8.088189 5.651540 4.804498 47 H 5.842539 9.923688 11.780838 3.488932 8.902840 48 H 4.862018 7.889899 10.091112 3.487744 7.223531 11 12 13 14 15 11 C 0.000000 12 C 2.543249 0.000000 13 C 2.521352 2.530109 0.000000 14 C 1.530776 3.902214 3.059910 0.000000 15 C 1.507528 2.889486 3.861761 2.489915 0.000000 16 C 3.167424 3.065054 1.393659 3.840940 4.494263 17 C 3.548786 3.660612 1.395467 3.583622 4.888854 18 C 3.670954 4.424731 5.880355 4.270064 2.216336 19 C 4.441584 4.372703 2.449610 4.854485 5.829681 20 C 4.723381 4.816096 2.436799 4.643396 6.145126 21 C 4.797641 2.527887 3.430298 6.002437 5.393949 22 C 3.914110 4.506281 6.162358 4.777076 2.434744 23 C 5.057153 5.074076 2.788949 5.162303 6.512966 24 C 4.940059 5.572036 7.019484 5.312696 3.585311 25 C 5.598123 3.473830 4.010379 6.515661 6.179974 26 C 6.159006 6.718754 8.317250 6.568588 4.720051 27 C 5.225567 5.822267 7.024057 5.366475 4.127919 28 C 7.354201 7.857912 9.422496 7.643128 5.971279 29 C 6.588930 7.104101 8.298311 6.633413 5.513538 30 C 7.537595 8.024838 9.413294 7.670069 6.301444 31 C 8.921555 9.362726 10.721856 8.982172 7.721613 32 H 1.095009 2.806671 2.643713 2.158926 2.117128 33 H 2.859232 1.092730 3.455253 4.189709 2.642341 34 H 2.721726 1.089884 2.897381 4.203684 3.033661 35 H 2.160530 4.172277 3.510291 1.090481 2.737691 36 H 2.170108 4.239648 2.690899 1.092361 3.443614 37 H 2.162292 4.697402 4.010089 1.092018 2.722699 38 H 3.227424 2.449526 2.686464 3.766437 3.749735 39 H 3.735203 3.916807 2.133507 3.577742 4.908401 40 H 5.159693 5.044470 3.426063 5.646153 6.480171 41 H 5.604377 5.735383 3.423551 5.339880 6.999289 42 H 4.941712 2.860844 3.750876 6.229280 5.528945 43 H 4.948895 5.364008 7.159063 5.825814 3.494325 44 H 6.457633 4.456943 4.797794 7.242893 7.037529 45 H 6.333559 6.890032 8.584026 6.861639 4.838704 46 H 4.581517 5.211735 6.172436 4.626212 3.728344 47 H 8.291267 8.766655 10.410526 8.611368 6.866203 48 H 7.060867 7.540299 8.549287 6.974831 6.151475 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634403 6.767433 0.000000 19 C 1.383905 2.789553 7.991816 0.000000 20 C 2.756193 1.392130 8.106932 2.428058 0.000000 21 C 3.401498 4.183860 6.869736 4.128297 4.803494 22 C 6.652435 7.247204 1.368375 8.008121 8.521637 23 C 2.362393 2.386042 8.617210 1.386668 1.385374 24 C 7.910842 7.745586 1.475044 9.258162 9.116839 25 C 4.534619 4.152845 7.383742 5.131006 4.785210 26 C 9.126088 9.106600 2.508009 10.487550 10.473689 27 C 8.098710 7.515609 2.484380 9.394995 8.888111 28 C 10.321961 10.100914 3.778866 11.674842 11.479371 29 C 9.422207 8.687138 3.763791 10.700113 10.046917 30 C 10.453944 9.913113 4.266651 11.770771 11.285889 31 C 11.807917 11.138792 5.704602 13.109286 12.500188 32 H 2.766316 3.847000 4.314946 3.986405 4.812031 33 H 4.123207 4.470883 3.659343 5.449190 5.722490 34 H 2.941869 4.209767 4.680873 4.229679 5.209577 35 H 4.551723 3.774961 4.071382 5.568007 4.934081 36 H 3.381204 2.958842 5.335491 4.156463 3.803473 37 H 4.574307 4.589821 4.290737 5.532120 5.540783 38 H 3.963185 2.852102 4.916834 5.013146 4.166158 39 H 3.355042 1.083639 6.546963 3.873157 2.148390 40 H 2.153569 3.872184 8.656641 1.082678 3.413380 41 H 3.839228 2.167400 8.869613 3.400536 1.083199 42 H 3.334263 4.691907 7.095283 3.995834 5.202837 43 H 7.568033 8.282285 2.213647 8.915221 9.545154 44 H 5.409051 4.672388 8.124199 5.877905 5.188033 45 H 9.249787 9.498401 2.735331 10.614544 10.840321 46 H 7.329629 6.550206 2.673435 8.581078 7.911812 47 H 11.258201 11.134459 4.655148 12.619984 12.511567 48 H 9.761100 8.770791 4.633864 10.983361 10.095698 21 22 23 24 25 21 C 0.000000 22 C 6.838278 0.000000 23 C 4.755170 8.826402 0.000000 24 C 7.933871 2.536628 9.768329 0.000000 25 C 2.091592 7.702241 5.217533 8.161503 0.000000 26 C 9.019609 3.022720 11.072291 1.401350 9.328912 27 C 8.097022 3.766496 9.713750 1.400846 7.976199 28 C 10.095360 4.404409 12.174977 2.421934 10.202404 29 C 9.277775 4.947834 10.948554 2.422003 8.977429 30 C 10.211103 5.202907 12.118328 2.791746 10.041914 31 C 11.473240 6.616672 13.395316 4.229713 11.160563 32 H 4.769715 4.230402 4.839171 5.697200 5.925051 33 H 3.245903 3.817276 6.101980 4.691728 3.888640 34 H 2.642769 4.445295 5.187788 5.971810 4.134745 35 H 6.320894 4.869768 5.694650 4.863544 6.510582 36 H 5.983654 5.798533 4.302796 6.375591 6.461203 37 H 6.874710 4.678117 5.930823 5.331827 7.535560 38 H 3.770165 5.621584 5.057614 5.621648 3.250469 39 H 4.678983 7.217144 3.372269 7.353879 4.237010 40 H 4.580667 8.524855 2.163060 9.986884 5.829829 41 H 5.640086 9.388995 2.141528 9.781036 5.299113 42 H 1.081195 6.862897 4.880158 8.273577 3.152508 43 H 7.558198 1.079922 9.797056 2.941540 8.488322 44 H 3.135932 8.551448 5.751267 8.773321 1.080510 45 H 9.165980 2.727320 11.317497 2.161961 9.697284 46 H 7.449692 4.030741 8.802713 2.146700 7.212226 47 H 10.970950 5.068315 13.169745 3.406290 11.140375 48 H 9.605384 5.890015 11.100122 3.406686 9.079685 26 27 28 29 30 26 C 0.000000 27 C 2.416558 0.000000 28 C 1.385760 2.791365 0.000000 29 C 2.790948 1.386792 2.428577 0.000000 30 C 2.407470 2.407706 1.400217 1.399180 0.000000 31 C 3.721650 3.722320 2.455618 2.455207 1.437967 32 H 6.805170 6.152876 8.075434 7.531882 8.391825 33 H 5.793535 4.968667 6.892489 6.213203 7.071826 34 H 7.003893 6.437815 8.235887 7.759160 8.567582 35 H 6.182808 4.664186 7.123565 5.847427 6.978728 36 H 7.650364 6.350922 8.708265 7.586420 8.679324 37 H 6.460837 5.537764 7.554950 6.778385 7.692201 38 H 6.961545 5.264178 7.824029 6.354235 7.558911 39 H 8.744865 6.944809 9.631258 8.024413 9.310442 40 H 11.158076 10.230420 12.393731 11.562370 12.577920 41 H 11.162359 9.421979 12.094345 10.501732 11.793347 42 H 9.289527 8.598236 10.444936 9.833705 10.691066 43 H 2.916420 4.303697 4.246857 5.301858 5.276608 44 H 9.947482 8.443870 10.720109 9.336027 10.439536 45 H 1.084527 3.404032 2.134012 3.875347 3.386183 46 H 3.394489 1.083554 3.874841 2.148457 3.394352 47 H 2.149181 3.875437 1.084105 3.409293 2.156924 48 H 3.875127 2.150583 3.409184 1.084207 2.155480 31 32 33 34 35 31 C 0.000000 32 H 9.801099 0.000000 33 H 8.397386 3.329120 0.000000 34 H 9.946192 2.562264 1.782568 0.000000 35 H 8.227422 3.061618 4.269595 4.699730 0.000000 36 H 9.963991 2.502583 4.747798 4.521718 1.777481 37 H 9.004942 2.487948 4.909268 4.831586 1.774760 38 H 8.739329 4.038778 2.567400 3.506698 3.450890 39 H 10.467410 4.301297 4.513540 4.670295 3.445154 40 H 13.942927 4.521197 6.127539 4.696095 6.454110 41 H 12.943523 5.786254 6.577021 6.216955 5.485373 42 H 11.999928 4.678279 3.636844 2.534774 6.706678 43 H 6.618678 5.166531 4.632160 5.207183 5.932358 44 H 11.470002 6.865250 4.778238 5.186550 7.124576 45 H 4.587445 6.825095 5.999430 7.009046 6.637229 46 H 4.600757 5.593240 4.463296 5.936711 3.825478 47 H 2.674360 8.950658 7.788024 9.076638 8.137740 48 H 2.673182 8.068518 6.697802 8.298203 6.076761 36 37 38 39 40 36 H 0.000000 37 H 1.773982 0.000000 38 H 3.963821 4.801345 0.000000 39 H 3.095542 4.632898 2.390415 0.000000 40 H 4.975744 6.200958 5.988853 4.955769 0.000000 41 H 4.460801 6.230498 4.725391 2.501855 4.297652 42 H 6.204188 6.990961 4.581478 5.344497 4.210924 43 H 6.842828 5.655278 6.599849 8.272084 9.365839 44 H 7.148061 8.296702 3.767677 4.598072 6.605374 45 H 7.949176 6.658976 7.482431 9.248801 11.197273 46 H 5.535975 4.950210 4.341363 5.922613 9.468131 47 H 9.688043 8.459638 8.858833 10.690984 13.301769 48 H 7.842675 7.203251 6.445847 8.002817 11.902161 41 42 43 44 45 41 H 0.000000 42 H 6.125625 0.000000 43 H 10.431376 7.514390 0.000000 44 H 5.502176 4.168929 9.340806 0.000000 45 H 11.600552 9.314125 2.268165 10.395225 0.000000 46 H 8.399967 8.018378 4.773361 7.648223 4.295387 47 H 13.147541 11.273731 4.703068 11.668631 2.461348 48 H 10.445978 10.251920 6.321591 9.323576 4.959494 46 47 48 46 H 0.000000 47 H 4.958929 0.000000 48 H 2.484614 4.301913 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894148 0.0617505 0.0598201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.7085028202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= 0.000030 0.000065 -0.000277 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 3.11D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1623 987. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 3.78D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240003 A.U. after 8 cycles NFock= 8 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 0.000018205 -0.000005431 0.000024467 2 9 0.000011703 -0.000006551 -0.000010439 3 9 0.000004547 -0.000001645 0.000000035 4 8 0.000021455 -0.000004134 -0.000003923 5 7 0.000013727 -0.000015019 -0.000022925 6 7 0.000001676 -0.000005975 -0.000029853 7 7 0.000003231 -0.000006123 0.000022910 8 7 -0.000045378 0.000023991 0.000014146 9 7 0.000026793 0.000008259 -0.000011764 10 6 -0.000008225 0.000015725 -0.000009336 11 6 -0.000009154 -0.000022628 -0.000006946 12 6 0.000001688 -0.000012380 0.000019993 13 6 0.000009018 0.000002224 0.000035324 14 6 -0.000005580 0.000004442 0.000000707 15 6 -0.000008121 0.000015684 -0.000003845 16 6 -0.000003071 0.000005932 -0.000009271 17 6 -0.000009493 -0.000006428 -0.000018601 18 6 0.000008172 -0.000004588 0.000008002 19 6 0.000015204 -0.000004122 0.000016860 20 6 0.000014025 0.000010236 -0.000000629 21 6 0.000000322 0.000020862 -0.000006495 22 6 -0.000010934 -0.000005773 -0.000011454 23 6 -0.000014891 0.000003097 -0.000002927 24 6 -0.000012052 0.000007306 0.000001980 25 6 0.000008756 -0.000016660 0.000020822 26 6 -0.000000304 -0.000009284 0.000019712 27 6 0.000004674 -0.000002119 -0.000011557 28 6 0.000024634 0.000000145 0.000006636 29 6 -0.000009785 0.000008149 -0.000020494 30 6 0.000004773 0.000000790 -0.000000398 31 6 -0.000043809 -0.000006386 0.000015498 32 1 -0.000008260 0.000007360 -0.000008047 33 1 -0.000001744 -0.000006457 0.000001851 34 1 0.000002395 0.000002814 0.000002650 35 1 0.000002085 0.000001786 -0.000008615 36 1 0.000008002 0.000000418 0.000001686 37 1 0.000001192 0.000003439 -0.000002382 38 1 -0.000014121 -0.000001376 -0.000005791 39 1 -0.000006169 0.000002873 -0.000000978 40 1 -0.000003295 -0.000001626 -0.000000379 41 1 -0.000001191 0.000002740 -0.000002358 42 1 0.000008919 -0.000001960 -0.000001518 43 1 -0.000002532 -0.000006899 0.000002678 44 1 0.000000620 -0.000002532 0.000008030 45 1 0.000003810 0.000004153 -0.000012808 46 1 0.000004112 0.000003604 0.000000430 47 1 -0.000003069 -0.000002179 -0.000001429 48 1 -0.000002559 0.000002245 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045378 RMS 0.000011833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037557 RMS 0.000007985 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= -7.80D-07 DEPred=-7.79D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.55D-03 DXMaxT set to 1.63D-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 0.01073 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 0.02434 0.02496 0.02562 Eigenvalues --- 0.02653 0.02757 0.03968 0.04890 0.05013 Eigenvalues --- 0.05452 0.05640 0.05699 0.05727 0.06031 Eigenvalues --- 0.06758 0.07518 0.08460 0.09179 0.12458 Eigenvalues --- 0.14688 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 0.16124 0.16879 Eigenvalues --- 0.17150 0.18929 0.19732 0.21952 0.22285 Eigenvalues --- 0.22560 0.22672 0.23278 0.23560 0.23856 Eigenvalues --- 0.24160 0.24410 0.24596 0.24897 0.24979 Eigenvalues --- 0.25000 0.25068 0.25529 0.25969 0.26558 Eigenvalues --- 0.27900 0.28238 0.28943 0.29353 0.29699 Eigenvalues --- 0.30823 0.31909 0.32792 0.33884 0.34335 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 0.39000 0.39717 0.41885 0.42504 Eigenvalues --- 0.42975 0.43598 0.45191 0.45701 0.45954 Eigenvalues --- 0.46611 0.46875 0.47148 0.47519 0.47606 Eigenvalues --- 0.47910 0.48131 0.49232 0.49486 0.52398 Eigenvalues --- 0.52829 0.53420 0.54918 0.56671 0.60358 Eigenvalues --- 0.62064 0.65460 1.29347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.47577843D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00816 0.07497 0.12332 -0.10175 -0.02869 RFO-DIIS coefs: -0.02610 -0.01825 -0.01252 -0.01914 Iteration 1 RMS(Cart)= 0.00103886 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29664 0.00002 -0.00016 0.00018 0.00002 3.29666 R2 3.24147 -0.00001 0.00000 -0.00004 -0.00003 3.24144 R3 2.55383 -0.00001 -0.00004 0.00002 -0.00002 2.55381 R4 2.53300 -0.00000 0.00006 -0.00007 -0.00001 2.53299 R5 2.65965 0.00001 0.00009 -0.00005 0.00005 2.65969 R6 1.83936 0.00000 0.00001 0.00000 0.00001 1.83937 R7 2.54941 -0.00003 0.00004 -0.00010 -0.00006 2.54935 R8 2.74176 0.00001 0.00004 -0.00002 0.00003 2.74179 R9 2.53491 0.00002 -0.00007 0.00011 0.00003 2.53494 R10 2.44973 0.00001 0.00005 -0.00001 0.00004 2.44976 R11 2.60901 0.00001 -0.00005 0.00006 0.00001 2.60902 R12 2.49821 0.00001 0.00001 0.00001 0.00002 2.49823 R13 2.49981 0.00001 0.00006 -0.00004 0.00002 2.49983 R14 2.56155 0.00001 -0.00003 0.00003 0.00001 2.56155 R15 2.18837 0.00003 -0.00001 0.00003 0.00002 2.18839 R16 2.93956 -0.00000 -0.00005 0.00005 -0.00000 2.93956 R17 2.92475 0.00002 -0.00001 0.00009 0.00008 2.92482 R18 2.89479 -0.00002 -0.00007 0.00003 -0.00003 2.89476 R19 2.89275 -0.00001 0.00000 -0.00001 -0.00001 2.89274 R20 2.84882 0.00000 0.00003 -0.00000 0.00002 2.84884 R21 2.06927 -0.00000 0.00004 -0.00005 -0.00001 2.06926 R22 2.06496 -0.00000 -0.00001 -0.00000 -0.00001 2.06495 R23 2.05958 -0.00000 0.00000 -0.00001 -0.00001 2.05957 R24 2.63363 -0.00002 0.00002 -0.00004 -0.00002 2.63361 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 2.06362 -0.00000 0.00000 -0.00001 -0.00001 2.06361 R29 2.61520 -0.00001 0.00000 -0.00004 -0.00004 2.61516 R30 2.63075 -0.00001 0.00004 -0.00005 -0.00000 2.63074 R31 2.04778 -0.00000 0.00001 -0.00002 -0.00001 2.04777 R32 2.58585 0.00000 0.00002 -0.00002 0.00001 2.58586 R33 2.78743 -0.00000 0.00001 0.00001 0.00002 2.78745 R34 2.62042 0.00001 -0.00000 0.00005 0.00005 2.62047 R35 2.04596 0.00000 -0.00001 0.00002 0.00001 2.04597 R36 2.61798 0.00001 -0.00004 0.00005 0.00001 2.61799 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 2.04076 R40 2.64817 0.00001 -0.00000 0.00005 0.00004 2.64821 R41 2.64721 0.00001 -0.00004 0.00008 0.00005 2.64726 R42 2.04187 -0.00000 0.00001 -0.00002 -0.00001 2.04186 R43 2.61871 0.00001 -0.00001 0.00000 -0.00000 2.61870 R44 2.04946 -0.00001 0.00001 -0.00004 -0.00003 2.04943 R45 2.62066 -0.00001 0.00003 -0.00005 -0.00002 2.62063 R46 2.04762 -0.00000 0.00001 -0.00003 -0.00002 2.04760 R47 2.64603 0.00001 -0.00001 0.00005 0.00004 2.64607 R48 2.04866 -0.00000 0.00000 -0.00000 -0.00000 2.04866 R49 2.64407 0.00001 -0.00002 0.00005 0.00002 2.64409 R50 2.04885 -0.00000 -0.00000 0.00001 0.00000 2.04886 R51 2.71736 -0.00002 0.00003 -0.00008 -0.00005 2.71731 A1 1.56117 -0.00000 0.00005 -0.00006 -0.00001 1.56116 A2 1.87589 -0.00000 -0.00007 -0.00005 -0.00012 1.87577 A3 2.09776 0.00001 0.00006 0.00001 0.00007 2.09783 A4 1.91337 -0.00001 0.00002 -0.00004 -0.00003 1.91335 A5 2.26349 0.00001 -0.00010 0.00009 -0.00001 2.26348 A6 1.95014 -0.00001 -0.00000 -0.00004 -0.00004 1.95010 A7 1.79325 0.00000 0.00006 -0.00009 -0.00003 1.79321 A8 1.79217 -0.00004 0.00011 -0.00024 -0.00013 1.79204 A9 1.87174 0.00000 0.00010 -0.00010 -0.00000 1.87174 A10 1.90136 0.00001 -0.00008 0.00015 0.00007 1.90143 A11 1.92924 0.00000 -0.00002 0.00014 0.00012 1.92936 A12 1.92122 -0.00001 0.00001 -0.00011 -0.00010 1.92112 A13 1.91114 -0.00001 -0.00003 -0.00011 -0.00014 1.91101 A14 1.92833 0.00000 0.00002 0.00003 0.00004 1.92838 A15 1.94097 0.00001 0.00007 0.00001 0.00008 1.94105 A16 1.94882 -0.00000 0.00004 -0.00007 -0.00002 1.94880 A17 1.85788 -0.00001 -0.00002 -0.00011 -0.00013 1.85774 A18 1.92106 -0.00001 0.00003 -0.00004 -0.00002 1.92104 A19 1.91100 0.00000 -0.00007 0.00011 0.00004 1.91104 A20 1.88187 0.00001 -0.00006 0.00011 0.00005 1.88193 A21 1.92744 0.00002 -0.00005 0.00010 0.00006 1.92750 A22 1.89917 -0.00000 0.00005 0.00000 0.00005 1.89922 A23 1.87776 -0.00001 -0.00005 -0.00002 -0.00007 1.87769 A24 1.89421 -0.00001 -0.00001 -0.00006 -0.00008 1.89413 A25 1.95326 0.00000 0.00004 0.00004 0.00008 1.95334 A26 1.91138 0.00000 0.00002 -0.00006 -0.00004 1.91134 A27 2.13228 -0.00003 -0.00011 -0.00003 -0.00014 2.13214 A28 2.11545 0.00002 0.00005 0.00007 0.00012 2.11557 A29 2.03545 0.00000 0.00005 -0.00004 0.00002 2.03547 A30 1.91783 0.00001 0.00001 0.00003 0.00005 1.91787 A31 1.92911 0.00000 0.00001 0.00000 0.00001 1.92912 A32 1.91867 -0.00001 0.00002 -0.00006 -0.00005 1.91863 A33 1.90303 -0.00000 -0.00001 0.00002 0.00001 1.90304 A34 1.89918 -0.00000 -0.00002 0.00001 -0.00001 1.89917 A35 1.89556 0.00000 -0.00001 0.00000 -0.00001 1.89555 A36 1.98878 0.00000 -0.00001 0.00002 0.00002 1.98880 A37 2.11377 0.00000 0.00003 0.00003 0.00006 2.11383 A38 2.18063 -0.00000 -0.00002 -0.00005 -0.00008 2.18055 A39 2.07461 -0.00002 -0.00003 -0.00005 -0.00008 2.07453 A40 2.04868 0.00001 0.00008 -0.00001 0.00007 2.04874 A41 2.15987 0.00001 -0.00004 0.00006 0.00002 2.15988 A42 2.12740 -0.00001 -0.00002 -0.00001 -0.00002 2.12737 A43 2.06339 0.00001 0.00006 -0.00000 0.00006 2.06344 A44 2.09237 -0.00000 -0.00004 0.00001 -0.00004 2.09234 A45 2.00348 0.00000 0.00002 0.00000 0.00002 2.00350 A46 2.07642 -0.00000 0.00000 0.00002 0.00002 2.07644 A47 2.20325 -0.00000 -0.00002 -0.00002 -0.00004 2.20321 A48 2.04216 -0.00000 -0.00001 -0.00001 -0.00002 2.04214 A49 2.11461 0.00001 -0.00000 0.00005 0.00004 2.11465 A50 2.12641 -0.00000 0.00001 -0.00004 -0.00002 2.12639 A51 2.06686 -0.00000 -0.00003 0.00002 -0.00000 2.06685 A52 2.12465 0.00000 -0.00003 0.00002 -0.00001 2.12464 A53 2.09168 0.00000 0.00005 -0.00004 0.00001 2.09169 A54 1.92497 0.00003 -0.00007 0.00016 0.00009 1.92506 A55 2.13972 -0.00002 0.00009 -0.00015 -0.00006 2.13966 A56 2.21847 -0.00001 -0.00002 -0.00001 -0.00003 2.21844 A57 1.92118 0.00001 -0.00006 0.00007 0.00001 1.92120 A58 2.10978 -0.00001 -0.00001 -0.00005 -0.00005 2.10973 A59 2.25218 0.00000 0.00006 -0.00002 0.00004 2.25222 A60 2.06663 0.00000 -0.00004 0.00003 -0.00001 2.06661 A61 2.08192 -0.00000 -0.00000 0.00000 -0.00000 2.08192 A62 2.13464 -0.00000 0.00004 -0.00003 0.00001 2.13465 A63 2.11788 -0.00000 0.00002 -0.00005 -0.00003 2.11786 A64 2.08540 -0.00000 0.00001 0.00000 0.00001 2.08541 A65 2.07990 0.00000 -0.00003 0.00004 0.00002 2.07992 A66 2.00082 0.00002 -0.00011 0.00021 0.00011 2.00093 A67 2.12480 -0.00001 0.00005 -0.00012 -0.00008 2.12472 A68 2.15755 -0.00001 0.00006 -0.00009 -0.00003 2.15753 A69 2.10624 -0.00000 0.00001 -0.00002 -0.00001 2.10623 A70 2.09983 0.00000 0.00000 0.00003 0.00003 2.09987 A71 2.07703 -0.00000 -0.00002 -0.00000 -0.00002 2.07701 A72 2.10568 0.00000 0.00001 -0.00000 0.00001 2.10569 A73 2.07697 0.00000 0.00002 -0.00000 0.00002 2.07700 A74 2.10052 -0.00000 -0.00004 0.00001 -0.00003 2.10050 A75 2.08686 -0.00001 0.00002 -0.00005 -0.00004 2.08682 A76 2.10251 0.00000 -0.00001 0.00001 -0.00001 2.10250 A77 2.09380 0.00001 -0.00000 0.00005 0.00004 2.09385 A78 2.08720 -0.00001 0.00002 -0.00006 -0.00004 2.08716 A79 2.10315 0.00000 -0.00002 0.00002 -0.00000 2.10315 A80 2.09283 0.00001 0.00001 0.00004 0.00004 2.09287 A81 2.10045 0.00001 -0.00003 0.00010 0.00006 2.10052 A82 2.09102 -0.00001 0.00003 -0.00006 -0.00003 2.09099 A83 2.09170 -0.00001 0.00000 -0.00003 -0.00003 2.09167 A84 3.14179 -0.00001 0.00003 -0.00012 -0.00008 3.14170 A85 3.14157 0.00000 0.00001 0.00014 0.00015 3.14172 D1 0.00613 0.00000 0.00005 0.00008 0.00013 0.00626 D2 -3.13828 -0.00000 -0.00007 -0.00006 -0.00013 -3.13841 D3 -0.00611 -0.00000 -0.00001 -0.00007 -0.00007 -0.00619 D4 3.12637 -0.00000 0.00000 0.00001 0.00001 3.12638 D5 -2.89898 -0.00001 -0.00123 -0.00007 -0.00129 -2.90028 D6 -0.82008 -0.00001 -0.00120 -0.00017 -0.00137 -0.82145 D7 1.30187 -0.00000 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0.00010 3.13234 D26 0.01609 -0.00000 0.00005 -0.00022 -0.00017 0.01592 D27 -3.13310 -0.00000 0.00008 -0.00019 -0.00011 -3.13321 D28 -0.00735 0.00000 0.00000 0.00005 0.00005 -0.00730 D29 3.13961 0.00000 -0.00000 0.00005 0.00004 3.13965 D30 -0.92888 0.00001 0.00004 0.00011 0.00015 -0.92873 D31 1.22447 0.00000 0.00016 0.00001 0.00017 1.22464 D32 -3.00921 0.00000 0.00010 0.00004 0.00014 -3.00907 D33 -2.99496 -0.00000 0.00007 0.00004 0.00012 -2.99484 D34 -0.84161 -0.00000 0.00019 -0.00005 0.00013 -0.84148 D35 1.20790 -0.00000 0.00013 -0.00003 0.00010 1.20800 D36 1.16504 0.00001 0.00006 0.00015 0.00021 1.16525 D37 -2.96480 0.00000 0.00018 0.00005 0.00023 -2.96457 D38 -0.91529 0.00000 0.00012 0.00008 0.00020 -0.91509 D39 1.29024 0.00000 0.00020 0.00012 0.00032 1.29056 D40 -0.79019 -0.00000 0.00018 0.00010 0.00027 -0.78991 D41 -2.90150 0.00000 0.00014 0.00019 0.00032 -2.90117 D42 -2.94518 0.00001 0.00028 0.00002 0.00031 -2.94487 D43 1.25758 0.00000 0.00026 -0.00000 0.00026 1.25784 D44 -0.85373 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-0.00000 -0.00036 -0.00007 -0.00043 -1.03909 D63 1.86245 -0.00001 -0.00048 -0.00000 -0.00048 1.86197 D64 -1.28229 -0.00001 -0.00062 -0.00015 -0.00077 -1.28306 D65 -2.25614 0.00000 -0.00034 -0.00007 -0.00041 -2.25655 D66 0.88230 -0.00000 -0.00047 -0.00022 -0.00069 0.88161 D67 -0.17255 0.00000 -0.00045 0.00011 -0.00034 -0.17288 D68 2.96590 -0.00000 -0.00058 -0.00004 -0.00063 2.96527 D69 0.00758 -0.00000 0.00003 0.00000 0.00004 0.00762 D70 3.14023 0.00000 0.00007 0.00013 0.00019 3.14043 D71 -3.13492 -0.00001 -0.00011 -0.00012 -0.00022 -3.13515 D72 -0.00227 -0.00000 -0.00007 0.00001 -0.00007 -0.00234 D73 3.14062 -0.00000 -0.00009 -0.00006 -0.00015 3.14048 D74 0.00784 -0.00000 -0.00008 -0.00010 -0.00018 0.00765 D75 -0.00007 0.00000 0.00005 0.00006 0.00011 0.00004 D76 -3.13286 0.00000 0.00006 0.00001 0.00008 -3.13278 D77 3.13578 0.00000 0.00008 0.00007 0.00015 3.13593 D78 -0.00415 0.00000 0.00005 0.00007 0.00011 -0.00404 D79 0.00300 -0.00000 0.00005 -0.00005 -0.00000 0.00300 D80 -3.13693 -0.00000 0.00001 -0.00006 -0.00004 -3.13697 D81 0.00148 -0.00000 -0.00000 -0.00008 -0.00009 0.00140 D82 -3.13969 0.00000 -0.00004 0.00004 0.00001 -3.13968 D83 3.13413 -0.00000 -0.00001 -0.00003 -0.00005 3.13408 D84 -0.00704 0.00000 -0.00005 0.00009 0.00005 -0.00699 D85 0.00522 -0.00000 -0.00004 0.00005 0.00001 0.00523 D86 -3.12631 -0.00000 -0.00005 -0.00003 -0.00008 -3.12639 D87 3.13880 -0.00000 0.00007 -0.00006 0.00001 3.13882 D88 0.00727 -0.00000 0.00006 -0.00014 -0.00008 0.00720 D89 -2.95403 -0.00000 -0.00022 -0.00041 -0.00063 -2.95467 D90 0.18771 -0.00001 -0.00019 -0.00053 -0.00072 0.18699 D91 0.19587 -0.00000 -0.00033 -0.00030 -0.00064 0.19523 D92 -2.94557 -0.00001 -0.00030 -0.00042 -0.00072 -2.94630 D93 3.14110 -0.00000 0.00004 -0.00013 -0.00009 3.14101 D94 -0.00144 0.00000 0.00001 0.00003 0.00003 -0.00140 D95 -0.00217 -0.00000 0.00008 -0.00013 -0.00005 -0.00222 D96 3.13848 0.00000 0.00004 0.00003 0.00007 3.13856 D97 3.13994 0.00000 -0.00007 0.00020 0.00013 3.14007 D98 -0.00070 0.00000 -0.00003 0.00004 0.00001 -0.00070 D99 -0.00207 0.00000 -0.00003 0.00007 0.00004 -0.00203 D100 3.14048 -0.00000 0.00001 -0.00009 -0.00008 3.14039 D101 -3.13330 -0.00000 0.00000 -0.00009 -0.00008 -3.13339 D102 0.02146 -0.00000 -0.00001 -0.00013 -0.00014 0.02132 D103 0.00814 0.00000 -0.00003 0.00003 0.00000 0.00814 D104 -3.12028 -0.00000 -0.00004 -0.00002 -0.00005 -3.12033 D105 3.13505 0.00000 -0.00001 0.00008 0.00007 3.13512 D106 -0.00369 0.00000 -0.00001 0.00010 0.00009 -0.00360 D107 -0.00640 -0.00000 0.00002 -0.00003 -0.00001 -0.00641 D108 3.13805 -0.00000 0.00002 -0.00001 0.00001 3.13806 D109 -0.00449 -0.00000 0.00002 -0.00001 0.00001 -0.00448 D110 -3.13944 0.00000 -0.00000 -0.00000 -0.00001 -3.13945 D111 3.12410 0.00000 0.00003 0.00003 0.00006 3.12416 D112 -0.01085 0.00000 0.00001 0.00004 0.00005 -0.01080 D113 0.00105 0.00000 -0.00001 0.00001 0.00001 0.00106 D114 -3.13879 -0.00000 -0.00000 0.00000 0.00000 -3.13879 D115 3.13975 -0.00000 -0.00000 -0.00001 -0.00001 3.13974 D116 -0.00009 -0.00000 0.00000 -0.00002 -0.00002 -0.00011 D117 -0.00097 0.00000 -0.00000 -0.00001 -0.00001 -0.00098 D118 -3.13938 0.00000 -0.00001 0.00000 -0.00001 -3.13939 D119 3.13401 -0.00000 0.00002 -0.00001 0.00000 3.13402 D120 -0.00439 0.00000 0.00001 -0.00000 0.00000 -0.00439 D121 0.00268 -0.00000 -0.00000 0.00000 -0.00000 0.00268 D122 3.14109 -0.00000 0.00001 -0.00000 0.00000 3.14109 D123 -3.14065 0.00000 -0.00001 0.00002 0.00001 -3.14064 D124 -0.00224 0.00000 0.00000 0.00001 0.00001 -0.00223 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005185 0.000006 NO RMS Displacement 0.001039 0.000004 NO Predicted change in Energy=-7.325047D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757831 -1.549983 2.613181 2 9 0 -3.555004 -0.924109 1.740620 3 9 0 -6.938988 -0.987199 -1.490298 4 8 0 -0.783527 0.306505 -1.222257 5 7 0 -2.203720 2.004894 0.783878 6 7 0 1.569240 -1.036863 0.238676 7 7 0 -1.994497 2.742794 -0.325936 8 7 0 -3.830071 3.466095 0.763617 9 7 0 8.697108 0.780301 -1.730647 10 6 0 -1.506655 -0.179503 -0.116908 11 6 0 -0.867552 -1.537734 0.291117 12 6 0 -1.387682 0.834334 1.046496 13 6 0 -2.976315 -0.397646 -0.489801 14 6 0 -0.783453 -2.491381 -0.903349 15 6 0 0.498732 -1.349219 0.899732 16 6 0 -3.934466 -0.764390 0.453440 17 6 0 -3.420610 -0.237911 -1.802988 18 6 0 2.669112 -0.932443 1.066641 19 6 0 -5.269937 -0.968590 0.153507 20 6 0 -4.752453 -0.433801 -2.157736 21 6 0 -3.306773 2.438645 1.412032 22 6 0 2.416231 -1.173130 2.389735 23 6 0 -5.651986 -0.795866 -1.168279 24 6 0 3.973947 -0.574059 0.479488 25 6 0 -2.993614 3.607909 -0.293573 26 6 0 5.158380 -0.668967 1.222424 27 6 0 4.034101 -0.129309 -0.847546 28 6 0 6.375693 -0.319434 0.660020 29 6 0 5.246970 0.221228 -1.421329 30 6 0 6.421117 0.127848 -0.666082 31 6 0 7.681833 0.489295 -1.255673 32 1 0 -1.519479 -1.969080 1.057907 33 1 0 -0.343346 1.144532 1.131273 34 1 0 -1.718745 0.407844 1.993247 35 1 0 -0.125075 -2.073764 -1.665780 36 1 0 -1.773495 -2.651336 -1.336299 37 1 0 -0.383573 -3.455542 -0.582443 38 1 0 -1.026688 1.241297 -1.342459 39 1 0 -2.695561 0.038900 -2.559259 40 1 0 -5.980013 -1.248999 0.921209 41 1 0 -5.094241 -0.310812 -3.178220 42 1 0 -3.674916 1.985659 2.322104 43 1 0 3.095540 -1.142397 3.228684 44 1 0 -3.115190 4.364548 -1.055286 45 1 0 5.135756 -1.029754 2.244913 46 1 0 3.117053 -0.060117 -1.420520 47 1 0 7.290107 -0.396090 1.237300 48 1 0 5.290468 0.567617 -2.447795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444505 0.000000 3 F 8.740497 4.679119 0.000000 4 O 4.531326 4.239592 6.295651 0.000000 5 N 4.975368 3.364578 6.045433 2.987650 0.000000 6 N 2.561240 5.341013 8.682267 3.078063 4.876962 7 N 5.885716 4.489099 6.302108 2.864497 1.349058 8 N 7.044911 4.506006 5.880249 4.817483 2.186444 9 N 9.345116 12.847917 15.737514 9.506071 11.253911 10 C 3.802565 2.863666 5.661167 1.407449 2.463515 11 C 2.834431 3.114481 6.351289 2.387170 3.818164 12 C 3.569691 2.875972 6.369482 2.406418 1.450895 13 C 4.990012 2.363646 4.129328 2.416742 2.826899 14 C 3.953197 4.138648 6.363779 2.816002 5.008031 15 C 1.744519 4.161801 7.820677 2.981350 4.308915 16 C 5.224872 1.351419 3.585375 3.726016 3.282317 17 C 6.219602 3.611936 3.610844 2.754604 3.633576 18 C 2.534983 6.260506 9.942661 4.323743 5.696700 19 C 6.536206 2.337071 2.342685 4.862764 4.317483 20 C 7.373652 4.107489 2.352160 4.144340 4.593078 21 C 5.820044 3.387876 5.775198 4.225195 1.341433 22 C 1.715296 6.011573 10.129628 5.047203 5.832886 23 C 7.480233 3.588241 1.340402 4.991997 4.852392 24 C 3.981014 7.641864 11.096977 5.128829 6.701285 25 C 7.009023 4.999229 6.173584 4.079977 2.086742 26 C 4.698428 8.732508 12.401873 6.498790 7.844895 27 C 4.972815 8.057594 11.025325 4.851792 6.791670 28 C 6.073670 10.007601 13.503722 7.428943 8.889554 29 C 6.290217 9.422551 12.245923 6.034384 7.972276 30 C 6.755849 10.316095 13.431867 7.228287 8.945026 31 C 8.189536 11.715033 14.697057 8.467399 10.206908 32 H 2.789384 2.387765 6.068650 3.304400 4.041750 33 H 3.266352 3.868505 7.410763 2.536760 2.078917 34 H 3.217271 2.282492 6.429010 3.350278 2.061151 35 H 4.400384 4.968871 6.902233 2.509174 5.192017 36 H 4.818608 3.952786 5.429124 3.121196 5.134269 37 H 3.891783 4.675762 7.063313 3.836968 5.915753 38 H 5.159733 4.537261 6.320074 0.973351 2.547507 39 H 6.419081 4.489431 4.494689 2.348417 3.909425 40 H 6.953553 2.580243 2.608359 5.832453 4.986689 41 H 8.326020 5.190412 2.590303 4.773796 5.423636 42 H 5.677564 2.969723 5.833220 4.872595 2.128598 43 H 2.451501 6.818484 11.089844 6.079256 6.630586 44 H 7.964899 5.998368 6.591803 4.683188 3.127502 45 H 4.424081 8.706020 12.639346 6.988903 8.075371 46 H 4.904730 7.433414 10.098926 3.922785 6.118355 47 H 6.774596 10.869617 14.500219 8.469157 9.803217 48 H 7.116354 9.900022 12.365025 6.201897 8.286876 6 7 8 9 10 6 N 0.000000 7 N 5.225401 0.000000 8 N 7.050160 2.253802 0.000000 9 N 7.614909 10.960612 13.052397 0.000000 10 C 3.212885 2.970101 4.411800 10.375074 0.000000 11 C 2.488287 4.469192 5.834217 10.047066 1.555548 12 C 3.591286 2.427759 3.601590 10.460327 1.547750 13 C 4.647724 3.294416 4.150717 11.798138 1.531841 14 C 2.992492 5.403389 6.895809 10.063269 2.546819 15 C 1.296359 4.946011 6.476444 8.869449 2.534437 16 C 5.514630 4.083043 4.243126 12.911738 2.561573 17 C 5.450258 3.619403 4.524907 12.160637 2.551372 18 C 1.380633 6.098843 7.853556 6.862584 4.405080 19 C 6.840047 4.973202 4.702327 14.201655 3.854617 20 C 6.787509 4.588307 4.959262 13.511001 3.842506 21 C 6.101755 2.198887 1.322852 12.518774 3.526015 22 C 2.315819 6.493370 7.948772 7.761628 4.760209 23 C 7.360958 5.158379 5.021544 14.446352 4.320770 24 C 2.460649 6.875504 8.792399 5.387694 5.527057 25 C 6.532751 1.322009 1.355515 12.113362 4.072683 26 C 3.739657 8.074725 9.904620 4.831522 6.815870 27 C 2.842371 6.698138 8.795908 4.832276 5.588947 28 C 4.877933 8.967131 10.885706 3.509085 7.921781 29 C 4.226596 7.745775 9.884120 3.508802 6.890105 30 C 5.071080 8.819082 10.875422 2.595984 7.952712 31 C 6.475032 9.978679 12.060796 1.158045 9.282908 32 H 3.328716 4.933803 5.913254 10.941380 2.140780 33 H 3.035325 2.721066 4.205007 9.489629 2.159702 34 H 3.997066 3.302520 3.914408 11.067796 2.200616 35 H 2.751876 5.337523 7.093589 9.272585 2.809980 36 H 4.032486 5.492387 6.786908 11.025660 2.769129 37 H 3.215233 6.409387 7.848522 10.085609 3.494348 38 H 3.798532 2.055351 4.152619 9.742455 1.936754 39 H 5.212891 3.576348 4.906555 11.446798 2.725119 40 H 7.583011 5.777033 5.184515 15.052185 4.715129 41 H 7.523583 5.202734 5.603680 13.909972 4.718013 42 H 6.401365 3.226325 2.155145 13.074581 3.916384 43 H 3.358702 7.323832 8.676339 7.724591 5.770646 44 H 7.265911 2.101902 2.150972 12.362578 4.910839 45 H 4.092075 8.466516 10.138687 5.636010 7.100898 46 H 2.470363 5.931473 8.091178 5.651504 4.805448 47 H 5.842617 9.924726 11.781308 3.488877 8.903023 48 H 4.861998 7.893313 10.094482 3.487798 7.224410 11 12 13 14 15 11 C 0.000000 12 C 2.543195 0.000000 13 C 2.521213 2.530165 0.000000 14 C 1.530772 3.902226 3.059966 0.000000 15 C 1.507542 2.889291 3.861638 2.489906 0.000000 16 C 3.167076 3.064921 1.393649 3.840866 4.493823 17 C 3.548651 3.660883 1.395483 3.583583 4.888859 18 C 3.670940 4.424871 5.880422 4.269819 2.216328 19 C 4.441155 4.372627 2.449597 4.854315 5.829174 20 C 4.723136 4.816321 2.436798 4.643283 6.145002 21 C 4.797691 2.527912 3.430847 6.002773 5.393722 22 C 3.914124 4.505992 6.162196 4.777046 2.434732 23 C 5.056780 5.074157 2.788930 5.162129 6.512619 24 C 4.940067 5.572444 7.019742 5.312364 3.585330 25 C 5.598183 3.473834 4.010396 6.515978 6.180096 26 C 6.159054 6.718764 8.317367 6.568522 4.720084 27 C 5.225554 5.823378 7.024665 5.365755 4.127952 28 C 7.354247 7.858151 9.422752 7.642962 5.971314 29 C 6.588915 7.105257 8.298986 6.632689 5.513564 30 C 7.537578 8.025546 9.413763 7.669582 6.301439 31 C 8.921513 9.363500 10.722376 8.981628 7.721583 32 H 1.095004 2.806534 2.643326 2.158948 2.117174 33 H 2.859232 1.092725 3.455245 4.189659 2.642253 34 H 2.721589 1.089878 2.897554 4.203634 3.033191 35 H 2.160566 4.172248 3.510252 1.090489 2.737873 36 H 2.170098 4.239865 2.691181 1.092344 3.443597 37 H 2.162251 4.697310 4.010190 1.092013 2.722481 38 H 3.227524 2.450111 2.685927 3.766280 3.750347 39 H 3.735243 3.917235 2.133554 3.577781 4.908666 40 H 5.159229 5.044351 3.426069 5.645950 6.479556 41 H 5.604154 5.735692 3.423558 5.339739 6.999238 42 H 4.941710 2.860798 3.751665 6.229606 5.528462 43 H 4.948908 5.363645 7.158855 5.825808 3.494310 44 H 6.457679 4.456925 4.797661 7.243193 7.037731 45 H 6.333646 6.889577 8.583934 6.861848 4.838756 46 H 4.581499 5.213334 6.173273 4.625199 3.728398 47 H 8.291322 8.766663 10.410682 8.611330 6.866235 48 H 7.060832 7.541809 8.550156 6.973901 6.151497 16 17 18 19 20 16 C 0.000000 17 C 2.373329 0.000000 18 C 6.634116 6.767706 0.000000 19 C 1.383886 2.789583 7.991471 0.000000 20 C 2.756199 1.392130 8.107088 2.428093 0.000000 21 C 3.401813 4.184885 6.869842 4.128818 4.804600 22 C 6.651892 7.247225 1.368378 8.007480 8.521510 23 C 2.362380 2.386045 8.617087 1.386692 1.385380 24 C 7.910746 7.746106 1.475053 9.258040 9.117274 25 C 4.534339 4.153431 7.384541 5.130874 4.785816 26 C 9.125804 9.107030 2.508016 10.487237 10.474034 27 C 8.099009 7.516474 2.484417 9.395298 8.888917 28 C 10.321824 10.101515 3.778871 11.674702 11.479916 29 C 9.422578 8.688119 3.763815 10.700519 10.047877 30 C 10.454067 9.913925 4.266625 11.770923 11.286680 31 C 11.808099 11.139687 5.704547 13.109522 12.501092 32 H 2.765650 3.846552 4.314972 3.985580 4.811399 33 H 4.123055 4.471084 3.659631 5.449092 5.722669 34 H 2.941863 4.210076 4.680625 4.229678 5.209838 35 H 4.551594 3.774881 4.071390 5.567838 4.933976 36 H 3.381349 2.958953 5.335304 4.156472 3.803473 37 H 4.574297 4.589823 4.290034 5.532008 5.540721 38 H 3.962727 2.851491 4.918114 5.012651 4.165567 39 H 3.355073 1.083636 6.547547 3.873183 2.148365 40 H 2.153582 3.872220 8.656137 1.082683 3.413408 41 H 3.839240 2.167399 8.869888 3.400581 1.083205 42 H 3.334973 4.693114 7.094941 3.996810 5.204214 43 H 7.567421 8.282272 2.213674 8.914490 9.544979 44 H 5.408648 4.672791 8.125197 5.877625 5.188466 45 H 9.249256 9.498627 2.735349 10.613961 10.840441 46 H 7.330187 6.551254 2.673494 8.581637 7.912791 47 H 11.257936 11.134983 4.655148 12.619710 12.512032 48 H 9.761701 8.771974 4.633891 10.984027 10.096892 21 22 23 24 25 21 C 0.000000 22 C 6.837660 0.000000 23 C 4.756058 8.825981 0.000000 24 C 7.934413 2.536614 9.768466 0.000000 25 C 2.091491 7.702266 5.217785 8.162928 0.000000 26 C 9.019536 3.022611 11.072289 1.401372 9.329787 27 C 8.098674 3.766570 9.714292 1.400871 7.978877 28 C 10.095676 4.404322 12.175169 2.421944 10.203788 29 C 9.279623 4.947881 10.949236 2.422019 8.980461 30 C 10.212257 5.202852 12.118798 2.791710 10.044240 31 C 11.474584 6.616587 13.395896 4.229649 11.163179 32 H 4.769472 4.230499 4.838383 5.697226 5.924726 33 H 3.245836 3.817139 6.102028 4.692270 3.888745 34 H 2.642687 4.444627 5.187924 5.971795 4.134640 35 H 6.321231 4.869968 5.694495 4.863463 6.510981 36 H 5.984327 5.798468 4.302754 6.375363 6.461743 37 H 6.874916 4.677836 5.930706 5.330911 7.535789 38 H 3.770895 5.622493 5.057050 5.623288 3.251125 39 H 4.680118 7.217478 3.372256 7.354729 4.237924 40 H 4.581030 8.524039 2.163074 9.986590 5.829565 41 H 5.641362 9.388978 2.141546 9.781624 5.300019 42 H 1.081183 6.861822 4.881440 8.273602 3.152401 43 H 7.557361 1.079926 9.796560 2.941545 8.488198 44 H 3.135835 8.551647 5.751345 8.775035 1.080505 45 H 9.165140 2.727150 11.317243 2.161986 9.697345 46 H 7.452027 4.030880 8.803466 2.146726 7.215586 47 H 10.970876 5.068192 13.169830 3.406299 11.141387 48 H 9.607890 5.890087 11.101061 3.406704 9.083505 26 27 28 29 30 26 C 0.000000 27 C 2.416611 0.000000 28 C 1.385757 2.791407 0.000000 29 C 2.791008 1.386779 2.428651 0.000000 30 C 2.407462 2.407676 1.400240 1.399192 0.000000 31 C 3.721606 3.722256 2.455591 2.455170 1.437938 32 H 6.805230 6.152866 8.075481 7.531859 8.391800 33 H 5.793624 4.969954 6.892805 6.214491 7.072630 34 H 7.003466 6.438468 8.235676 7.759854 8.567834 35 H 6.183048 4.663600 7.123694 5.846847 6.978476 36 H 7.650343 6.350407 8.708176 7.585894 8.678981 37 H 6.460324 5.536239 7.554242 6.776827 7.691000 38 H 6.962960 5.266412 7.825667 6.356536 7.560890 39 H 8.745661 6.945978 9.632228 8.025705 9.311597 40 H 11.157552 10.230575 12.393377 11.562621 12.577886 41 H 11.162893 9.422931 12.095105 10.502875 11.794351 42 H 9.288889 8.599344 10.444650 9.834966 10.691613 43 H 2.916251 4.303823 4.246729 5.301957 5.276570 44 H 9.948678 8.446909 10.721885 9.339529 10.442330 45 H 1.084510 3.404078 2.133983 3.875391 3.386161 46 H 3.394535 1.083542 3.874871 2.148419 3.394310 47 H 2.149173 3.875478 1.084104 3.409370 2.156970 48 H 3.875189 2.150572 3.409265 1.084209 2.155519 31 32 33 34 35 31 C 0.000000 32 H 9.801041 0.000000 33 H 8.398235 3.329152 0.000000 34 H 9.946506 2.562096 1.782535 0.000000 35 H 8.227107 3.061664 4.269494 4.699642 0.000000 36 H 9.963599 2.502442 4.747932 4.521886 1.777480 37 H 9.003652 2.488092 4.909086 4.831420 1.774754 38 H 8.741361 4.038703 2.568204 3.507210 3.450663 39 H 10.468644 4.301051 4.513908 4.670717 3.445149 40 H 13.942973 4.520350 6.127408 4.696041 6.453916 41 H 12.944668 5.785633 6.577292 6.217275 5.485260 42 H 12.000639 4.678040 3.636610 2.534611 6.706974 43 H 6.618607 5.166631 4.631967 5.206428 5.932587 44 H 11.473162 6.864890 4.778353 5.186436 7.124981 45 H 4.587387 6.825209 5.999023 7.008153 6.637758 46 H 4.600678 5.593225 4.465108 5.937822 3.824438 47 H 2.674373 8.950715 7.788091 9.076188 8.138022 48 H 2.673184 8.068466 6.699434 8.299243 6.075899 36 37 38 39 40 36 H 0.000000 37 H 1.773959 0.000000 38 H 3.963628 4.801200 0.000000 39 H 3.095675 4.632949 2.389873 0.000000 40 H 4.975709 6.200802 5.988421 4.955801 0.000000 41 H 4.460726 6.230392 4.724833 2.501815 4.297686 42 H 6.204920 6.991138 4.582162 5.345719 4.211768 43 H 6.842768 5.655047 6.600766 8.272400 9.364906 44 H 7.148548 8.296935 3.768157 4.598832 6.604972 45 H 7.949363 6.658933 7.483491 9.249412 11.196454 46 H 5.535248 4.948299 4.344004 5.923936 9.468566 47 H 9.688057 8.459142 8.860321 10.691897 13.301258 48 H 7.841980 7.201394 6.448416 8.004288 11.902689 41 42 43 44 45 41 H 0.000000 42 H 6.127139 0.000000 43 H 10.431321 7.513035 0.000000 44 H 5.502953 4.168833 9.340878 0.000000 45 H 11.600866 9.312713 2.267813 10.395572 0.000000 46 H 8.401054 8.020179 4.773561 7.651922 4.295434 47 H 13.148239 11.273032 4.702869 11.670040 2.461309 48 H 10.447360 10.253823 6.321729 9.327961 4.959540 46 47 48 46 H 0.000000 47 H 4.958958 0.000000 48 H 2.484567 4.302001 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894446 0.0617407 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 3107.6792330657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3502 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240008 A.U. after 7 cycles NFock= 7 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 0.000006887 -0.000000608 0.000013456 2 9 -0.000008488 -0.000005912 0.000005699 3 9 0.000003321 0.000003731 0.000000166 4 8 -0.000022171 0.000011222 0.000013723 5 7 0.000006904 -0.000001094 0.000009071 6 7 -0.000012322 0.000003452 -0.000000955 7 7 -0.000022733 -0.000007554 -0.000003088 8 7 0.000014032 -0.000001932 0.000014911 9 7 0.000001124 0.000007582 -0.000002107 10 6 -0.000007331 0.000005566 -0.000002188 11 6 0.000005478 -0.000011804 0.000001130 12 6 0.000002552 0.000004385 -0.000002114 13 6 0.000011299 0.000004836 0.000008264 14 6 0.000001845 0.000009861 0.000002171 15 6 0.000005252 -0.000010155 -0.000023979 16 6 0.000006103 0.000004496 -0.000012204 17 6 -0.000002408 0.000003467 0.000003542 18 6 0.000018606 0.000004418 0.000006842 19 6 -0.000005933 -0.000001305 -0.000002467 20 6 0.000009281 0.000005031 0.000000882 21 6 -0.000015752 -0.000013361 0.000005303 22 6 -0.000006501 -0.000007960 -0.000011361 23 6 -0.000006769 -0.000005214 0.000007861 24 6 -0.000005879 -0.000000337 -0.000006248 25 6 0.000015130 0.000009894 -0.000016024 26 6 -0.000011560 -0.000000899 -0.000003712 27 6 -0.000000377 -0.000007599 0.000014322 28 6 0.000010427 0.000005400 -0.000013540 29 6 0.000002587 0.000004744 -0.000002734 30 6 -0.000002948 0.000001700 0.000006628 31 6 0.000003388 -0.000005911 -0.000000657 32 1 0.000005227 -0.000003093 -0.000005297 33 1 -0.000000155 0.000001568 -0.000000204 34 1 0.000004034 -0.000004188 -0.000000289 35 1 -0.000001319 0.000000926 -0.000001451 36 1 -0.000003007 0.000001860 -0.000003404 37 1 0.000001148 -0.000001048 -0.000002828 38 1 0.000004675 -0.000001014 0.000003580 39 1 0.000000822 0.000002325 -0.000002480 40 1 0.000000731 -0.000000987 -0.000002181 41 1 -0.000001162 0.000002917 0.000002705 42 1 0.000001858 -0.000008157 0.000003926 43 1 -0.000002525 -0.000005523 -0.000001795 44 1 -0.000000938 0.000003001 0.000005525 45 1 0.000001195 -0.000000392 -0.000004234 46 1 -0.000004287 0.000001529 -0.000000003 47 1 -0.000001045 -0.000000010 -0.000005485 48 1 0.000001703 0.000002148 0.000003322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023979 RMS 0.000007222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031556 RMS 0.000005931 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= -4.70D-08 DEPred=-7.33D-08 R= 6.41D-01 Trust test= 6.41D-01 RLast= 3.58D-03 DXMaxT set to 1.63D-01 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00254 0.00407 0.00488 0.00728 0.00828 Eigenvalues --- 0.00967 0.01053 0.01323 0.01450 0.01511 Eigenvalues --- 0.01640 0.01730 0.01731 0.01790 0.02010 Eigenvalues --- 0.02092 0.02102 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 --- 0.02744 0.02830 0.03974 0.04884 0.05029 Eigenvalues --- 0.05455 0.05641 0.05714 0.05824 0.06547 Eigenvalues --- 0.06816 0.07652 0.08349 0.09203 0.12462 Eigenvalues --- 0.14767 0.15822 0.15902 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16006 0.16024 0.16071 0.16189 0.16878 Eigenvalues --- 0.17122 0.19085 0.20379 0.21980 0.22246 Eigenvalues --- 0.22601 0.22937 0.23024 0.23507 0.23938 Eigenvalues --- 0.24217 0.24471 0.24628 0.24899 0.24994 Eigenvalues --- 0.24997 0.25169 0.25820 0.25906 0.26390 Eigenvalues --- 0.27991 0.28772 0.29265 0.29484 0.30238 Eigenvalues --- 0.31621 0.32845 0.33038 0.34006 0.34337 Eigenvalues --- 0.34490 0.34571 0.34603 0.34878 0.35256 Eigenvalues --- 0.35361 0.35476 0.35482 0.35519 0.35591 Eigenvalues --- 0.35653 0.35755 0.35884 0.36080 0.36208 Eigenvalues --- 0.36807 0.39195 0.39811 0.41886 0.42507 Eigenvalues --- 0.43007 0.43637 0.45123 0.45666 0.46578 Eigenvalues --- 0.46696 0.47012 0.47406 0.47537 0.47667 Eigenvalues --- 0.48103 0.49000 0.49284 0.49848 0.52401 Eigenvalues --- 0.52843 0.53491 0.54922 0.56680 0.60885 Eigenvalues --- 0.62215 0.65607 1.29216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.93412058D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90035 0.33417 -0.07620 -0.10343 -0.05007 RFO-DIIS coefs: -0.00072 -0.00032 -0.00378 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041392 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 3.29666 0.00001 -0.00001 0.00005 0.00004 3.29670 R2 3.24144 -0.00000 0.00003 -0.00004 -0.00001 3.24143 R3 2.55381 0.00000 0.00001 -0.00001 0.00000 2.55382 R4 2.53299 -0.00000 -0.00002 0.00001 -0.00001 2.53298 R5 2.65969 -0.00002 -0.00001 -0.00001 -0.00002 2.65968 R6 1.83937 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00001 0.00001 -0.00001 -0.00000 2.54935 R8 2.74179 -0.00001 -0.00002 0.00001 -0.00001 2.74178 R9 2.53494 -0.00000 0.00000 0.00000 0.00001 2.53495 R10 2.44976 -0.00001 -0.00001 0.00000 -0.00000 2.44976 R11 2.60902 0.00001 -0.00001 0.00002 0.00001 2.60903 R12 2.49823 -0.00001 0.00000 -0.00001 -0.00001 2.49823 R13 2.49983 0.00000 -0.00001 0.00002 0.00000 2.49983 R14 2.56155 0.00001 -0.00001 0.00002 0.00001 2.56157 R15 2.18839 0.00000 -0.00000 0.00001 0.00000 2.18839 R16 2.93956 0.00002 0.00002 0.00002 0.00004 2.93960 R17 2.92482 -0.00002 0.00001 -0.00004 -0.00003 2.92480 R18 2.89476 -0.00001 0.00004 -0.00007 -0.00004 2.89472 R19 2.89274 -0.00001 0.00002 -0.00004 -0.00002 2.89272 R20 2.84884 -0.00000 0.00001 -0.00000 0.00000 2.84884 R21 2.06926 -0.00000 0.00000 -0.00001 -0.00001 2.06925 R22 2.06495 0.00000 0.00000 -0.00000 -0.00000 2.06495 R23 2.05957 -0.00000 -0.00001 0.00001 -0.00000 2.05957 R24 2.63361 0.00000 0.00003 -0.00003 -0.00000 2.63361 R25 2.63708 -0.00000 -0.00000 0.00001 0.00000 2.63708 R26 2.06073 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06423 0.00000 -0.00000 0.00000 -0.00000 2.06423 R28 2.06361 0.00000 -0.00000 0.00001 0.00000 2.06361 R29 2.61516 0.00001 -0.00001 0.00001 -0.00000 2.61516 R30 2.63074 -0.00001 0.00000 -0.00002 -0.00001 2.63073 R31 2.04777 0.00000 0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 -0.00000 -0.00000 -0.00000 2.58586 R33 2.78745 -0.00001 0.00002 -0.00002 -0.00001 2.78744 R34 2.62047 -0.00001 0.00001 -0.00001 -0.00000 2.62047 R35 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R36 2.61799 0.00000 -0.00001 0.00001 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 2.04076 -0.00000 0.00000 -0.00001 -0.00000 2.04076 R40 2.64821 -0.00000 -0.00000 0.00000 -0.00000 2.64821 R41 2.64726 -0.00001 0.00002 -0.00003 -0.00001 2.64725 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61870 0.00001 -0.00002 0.00003 0.00001 2.61872 R44 2.04943 -0.00000 0.00001 -0.00002 -0.00001 2.04942 R45 2.62063 0.00001 -0.00001 0.00001 0.00001 2.62064 R46 2.04760 0.00000 -0.00001 0.00001 0.00000 2.04760 R47 2.64607 -0.00001 0.00002 -0.00003 -0.00001 2.64606 R48 2.04866 -0.00000 0.00001 -0.00001 -0.00001 2.04865 R49 2.64409 -0.00000 -0.00000 0.00000 -0.00000 2.64409 R50 2.04886 -0.00000 0.00001 -0.00001 -0.00001 2.04885 R51 2.71731 0.00000 -0.00000 0.00000 -0.00000 2.71731 A1 1.56116 -0.00000 0.00001 -0.00001 -0.00001 1.56115 A2 1.87577 0.00000 -0.00005 0.00004 -0.00000 1.87576 A3 2.09783 -0.00001 -0.00000 -0.00001 -0.00002 2.09781 A4 1.91335 0.00000 0.00002 -0.00003 -0.00001 1.91334 A5 2.26348 0.00001 -0.00002 0.00004 0.00002 2.26350 A6 1.95010 0.00000 0.00002 -0.00002 0.00000 1.95010 A7 1.79321 0.00001 -0.00001 0.00003 0.00002 1.79324 A8 1.79204 0.00001 0.00004 -0.00002 0.00002 1.79205 A9 1.87174 0.00000 -0.00002 0.00003 0.00002 1.87175 A10 1.90143 -0.00001 -0.00009 0.00001 -0.00007 1.90136 A11 1.92936 -0.00001 -0.00002 -0.00004 -0.00006 1.92930 A12 1.92112 0.00001 0.00001 0.00006 0.00007 1.92119 A13 1.91101 0.00000 0.00002 -0.00000 0.00002 1.91103 A14 1.92838 0.00000 0.00008 -0.00007 0.00002 1.92839 A15 1.94105 -0.00001 0.00000 -0.00001 -0.00001 1.94104 A16 1.94880 0.00000 -0.00002 0.00004 0.00002 1.94882 A17 1.85774 0.00000 0.00000 -0.00000 0.00000 1.85775 A18 1.92104 -0.00000 -0.00001 -0.00001 -0.00002 1.92102 A19 1.91104 -0.00000 0.00003 -0.00003 -0.00000 1.91104 A20 1.88193 -0.00000 0.00001 0.00001 0.00002 1.88194 A21 1.92750 -0.00003 -0.00003 -0.00004 -0.00007 1.92742 A22 1.89922 0.00001 0.00001 -0.00002 -0.00001 1.89921 A23 1.87769 0.00001 0.00001 0.00004 0.00004 1.87773 A24 1.89413 0.00001 -0.00003 -0.00000 -0.00003 1.89410 A25 1.95334 0.00001 0.00003 0.00002 0.00006 1.95340 A26 1.91134 -0.00000 0.00000 0.00001 0.00001 1.91135 A27 2.13214 0.00003 0.00003 0.00001 0.00005 2.13219 A28 2.11557 -0.00003 -0.00003 -0.00001 -0.00004 2.11554 A29 2.03547 -0.00001 -0.00000 -0.00000 -0.00001 2.03546 A30 1.91787 0.00000 -0.00002 0.00003 0.00000 1.91788 A31 1.92912 -0.00000 0.00001 -0.00001 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00001 -0.00001 1.91862 A33 1.90304 0.00000 0.00001 -0.00000 0.00001 1.90305 A34 1.89917 -0.00000 -0.00000 0.00000 -0.00000 1.89917 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89556 A36 1.98880 -0.00000 -0.00001 0.00001 -0.00000 1.98879 A37 2.11383 -0.00000 0.00005 -0.00003 0.00001 2.11384 A38 2.18055 0.00000 -0.00004 0.00003 -0.00001 2.18054 A39 2.07453 0.00001 0.00002 -0.00001 0.00001 2.07454 A40 2.04874 -0.00001 -0.00001 -0.00000 -0.00002 2.04872 A41 2.15988 -0.00000 -0.00001 0.00001 0.00001 2.15989 A42 2.12737 0.00000 0.00001 -0.00000 0.00000 2.12738 A43 2.06344 -0.00000 -0.00002 0.00003 0.00001 2.06345 A44 2.09234 -0.00000 0.00002 -0.00003 -0.00001 2.09233 A45 2.00350 -0.00000 -0.00000 -0.00000 -0.00001 2.00349 A46 2.07644 -0.00001 0.00001 -0.00003 -0.00001 2.07643 A47 2.20321 0.00001 -0.00001 0.00003 0.00002 2.20323 A48 2.04214 0.00000 0.00001 -0.00001 0.00000 2.04214 A49 2.11465 0.00000 0.00001 0.00000 0.00001 2.11467 A50 2.12639 -0.00000 -0.00002 0.00000 -0.00001 2.12638 A51 2.06685 0.00000 0.00000 0.00001 0.00001 2.06686 A52 2.12464 -0.00000 0.00001 -0.00000 0.00000 2.12464 A53 2.09169 -0.00000 -0.00001 -0.00000 -0.00001 2.09168 A54 1.92506 -0.00001 -0.00003 0.00002 -0.00001 1.92505 A55 2.13966 0.00000 0.00003 -0.00005 -0.00002 2.13965 A56 2.21844 0.00001 0.00001 0.00002 0.00003 2.21846 A57 1.92120 0.00001 -0.00001 0.00003 0.00002 1.92121 A58 2.10973 -0.00001 0.00002 -0.00005 -0.00003 2.10970 A59 2.25222 0.00000 -0.00001 0.00002 0.00001 2.25223 A60 2.06661 0.00000 -0.00000 0.00001 0.00001 2.06662 A61 2.08192 -0.00000 0.00001 -0.00001 0.00000 2.08192 A62 2.13465 -0.00000 -0.00000 -0.00000 -0.00001 2.13464 A63 2.11786 0.00001 -0.00002 0.00004 0.00002 2.11788 A64 2.08541 -0.00001 0.00001 -0.00003 -0.00002 2.08539 A65 2.07992 -0.00000 0.00001 -0.00001 -0.00001 2.07991 A66 2.00093 -0.00001 -0.00002 -0.00001 -0.00003 2.00090 A67 2.12472 0.00001 -0.00000 0.00001 0.00001 2.12473 A68 2.15753 0.00001 0.00002 -0.00000 0.00001 2.15754 A69 2.10623 0.00000 -0.00000 0.00001 0.00001 2.10624 A70 2.09987 -0.00000 -0.00000 0.00001 0.00000 2.09987 A71 2.07701 -0.00000 0.00001 -0.00001 -0.00001 2.07701 A72 2.10569 0.00000 -0.00001 0.00002 0.00001 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0.00005 0.00000 0.00005 -2.94482 D43 1.25784 0.00000 0.00006 0.00006 0.00012 1.25796 D44 -0.85342 -0.00000 0.00006 0.00004 0.00009 -0.85333 D45 -0.83216 0.00000 0.00014 0.00000 0.00014 -0.83202 D46 -2.91263 0.00001 0.00015 0.00006 0.00021 -2.91242 D47 1.25930 0.00001 0.00015 0.00004 0.00018 1.25948 D48 -3.04279 0.00001 0.00012 0.00003 0.00015 -3.04264 D49 0.10003 0.00001 0.00013 0.00006 0.00020 0.10022 D50 1.18206 0.00001 0.00014 0.00002 0.00016 1.18222 D51 -1.95831 0.00000 0.00015 0.00005 0.00020 -1.95811 D52 -0.93666 -0.00001 0.00006 -0.00002 0.00004 -0.93662 D53 2.20616 -0.00001 0.00007 0.00001 0.00008 2.20624 D54 1.10617 0.00000 -0.00004 -0.00001 -0.00005 1.10612 D55 -0.99497 0.00000 -0.00004 -0.00002 -0.00006 -0.99503 D56 -3.08729 0.00000 -0.00005 -0.00000 -0.00006 -3.08734 D57 -1.06297 -0.00000 0.00000 -0.00005 -0.00005 -1.06303 D58 3.11907 -0.00000 -0.00000 -0.00006 -0.00006 3.11901 D59 1.02675 -0.00000 -0.00001 -0.00004 -0.00006 1.02669 D60 -3.12881 0.00000 -0.00001 -0.00004 -0.00006 -3.12887 D61 1.05323 0.00000 -0.00002 -0.00005 -0.00007 1.05317 D62 -1.03909 0.00000 -0.00003 -0.00003 -0.00006 -1.03915 D63 1.86197 0.00000 -0.00012 0.00005 -0.00007 1.86190 D64 -1.28306 0.00001 -0.00006 0.00007 0.00001 -1.28305 D65 -2.25655 -0.00000 -0.00014 0.00006 -0.00008 -2.25663 D66 0.88161 0.00000 -0.00009 0.00008 -0.00000 0.88160 D67 -0.17288 -0.00000 -0.00011 0.00003 -0.00009 -0.17297 D68 2.96527 -0.00000 -0.00006 0.00004 -0.00001 2.96526 D69 0.00762 -0.00000 0.00005 -0.00005 -0.00000 0.00761 D70 3.14043 -0.00000 0.00001 0.00003 0.00004 3.14047 D71 -3.13515 -0.00000 0.00004 -0.00008 -0.00004 -3.13519 D72 -0.00234 0.00000 -0.00000 0.00000 -0.00000 -0.00234 D73 3.14048 0.00000 -0.00003 0.00001 -0.00003 3.14045 D74 0.00765 0.00000 -0.00004 0.00003 -0.00001 0.00764 D75 0.00004 -0.00000 -0.00002 0.00003 0.00001 0.00006 D76 -3.13278 0.00000 -0.00003 0.00006 0.00003 -3.13276 D77 3.13593 0.00000 -0.00002 0.00006 0.00004 3.13597 D78 -0.00404 0.00000 -0.00001 0.00005 0.00004 -0.00400 D79 0.00300 -0.00000 0.00002 -0.00002 -0.00000 0.00300 D80 -3.13697 0.00000 0.00002 -0.00003 -0.00000 -3.13698 D81 0.00140 -0.00000 0.00003 -0.00004 -0.00002 0.00138 D82 -3.13968 0.00000 -0.00001 0.00001 0.00000 -3.13967 D83 3.13408 -0.00000 0.00004 -0.00007 -0.00003 3.13405 D84 -0.00699 -0.00000 0.00000 -0.00002 -0.00001 -0.00700 D85 0.00523 -0.00000 0.00002 -0.00009 -0.00006 0.00517 D86 -3.12639 -0.00000 -0.00001 -0.00002 -0.00004 -3.12642 D87 3.13882 -0.00000 0.00004 -0.00009 -0.00005 3.13877 D88 0.00720 -0.00000 -0.00000 -0.00002 -0.00002 0.00718 D89 -2.95467 -0.00000 -0.00012 -0.00021 -0.00033 -2.95499 D90 0.18699 -0.00000 -0.00008 -0.00026 -0.00034 0.18665 D91 0.19523 -0.00000 -0.00013 -0.00021 -0.00034 0.19489 D92 -2.94630 -0.00000 -0.00009 -0.00026 -0.00036 -2.94665 D93 3.14101 0.00000 0.00002 -0.00001 0.00001 3.14102 D94 -0.00140 -0.00000 -0.00001 0.00001 0.00000 -0.00140 D95 -0.00222 0.00000 0.00002 -0.00001 0.00001 -0.00220 D96 3.13856 -0.00000 -0.00002 0.00002 0.00000 3.13856 D97 3.14007 -0.00000 -0.00004 0.00004 -0.00000 3.14007 D98 -0.00070 0.00000 -0.00001 0.00002 0.00001 -0.00069 D99 -0.00203 -0.00000 -0.00001 -0.00001 -0.00002 -0.00205 D100 3.14039 0.00000 0.00002 -0.00003 -0.00001 3.14038 D101 -3.13339 -0.00000 0.00002 -0.00004 -0.00002 -3.13341 D102 0.02132 -0.00000 0.00001 -0.00006 -0.00004 0.02128 D103 0.00814 -0.00000 -0.00001 0.00001 -0.00000 0.00814 D104 -3.12033 -0.00000 -0.00002 -0.00001 -0.00003 -3.12036 D105 3.13512 0.00000 -0.00002 0.00003 0.00001 3.13514 D106 -0.00360 0.00000 -0.00002 0.00004 0.00002 -0.00358 D107 -0.00641 0.00000 0.00001 -0.00001 -0.00000 -0.00641 D108 3.13806 0.00000 0.00001 -0.00000 0.00000 3.13806 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 3.12416 0.00000 0.00002 0.00001 0.00002 3.12418 D112 -0.01080 0.00000 0.00000 0.00002 0.00002 -0.01078 D113 0.00106 0.00000 -0.00001 0.00002 0.00001 0.00107 D114 -3.13879 -0.00000 0.00000 -0.00001 -0.00001 -3.13880 D115 3.13974 0.00000 -0.00000 0.00001 0.00000 3.13974 D116 -0.00011 -0.00000 0.00001 -0.00002 -0.00001 -0.00012 D117 -0.00098 0.00000 -0.00001 0.00002 0.00001 -0.00097 D118 -3.13939 0.00000 -0.00002 0.00003 0.00001 -3.13938 D119 3.13402 0.00000 0.00001 0.00000 0.00001 3.13403 D120 -0.00439 0.00000 -0.00001 0.00002 0.00001 -0.00438 D121 0.00268 -0.00000 0.00000 -0.00002 -0.00001 0.00267 D122 3.14109 -0.00000 0.00002 -0.00003 -0.00002 3.14107 D123 -3.14064 0.00000 -0.00001 0.00001 0.00000 -3.14064 D124 -0.00223 -0.00000 0.00001 -0.00001 -0.00000 -0.00223 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001826 0.000006 NO RMS Displacement 0.000414 0.000004 NO Predicted change in Energy=-2.420319D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758025 -1.549995 2.613391 2 9 0 -3.555476 -0.924013 1.740537 3 9 0 -6.938602 -0.987101 -1.491264 4 8 0 -0.783375 0.306782 -1.221711 5 7 0 -2.204006 2.004827 0.784190 6 7 0 1.569273 -1.036920 0.238807 7 7 0 -1.994924 2.742546 -0.325770 8 7 0 -3.830323 3.466062 0.763903 9 7 0 8.696891 0.780339 -1.731219 10 6 0 -1.506628 -0.179406 -0.116535 11 6 0 -0.867529 -1.537688 0.291413 12 6 0 -1.387863 0.834373 1.046923 13 6 0 -2.976193 -0.397527 -0.489734 14 6 0 -0.783528 -2.491277 -0.903090 15 6 0 0.498809 -1.349258 0.899937 16 6 0 -3.934592 -0.764263 0.453256 17 6 0 -3.420148 -0.237819 -1.803040 18 6 0 2.669213 -0.932521 1.066695 19 6 0 -5.269983 -0.968475 0.152979 20 6 0 -4.751894 -0.433710 -2.158130 21 6 0 -3.307069 2.438591 1.412325 22 6 0 2.416421 -1.173241 2.389799 23 6 0 -5.651691 -0.795770 -1.168907 24 6 0 3.973997 -0.574145 0.479433 25 6 0 -2.993962 3.607746 -0.293389 26 6 0 5.158465 -0.668690 1.222359 27 6 0 4.034066 -0.129780 -0.847726 28 6 0 6.375728 -0.319178 0.659816 29 6 0 5.246878 0.220738 -1.421649 30 6 0 6.421060 0.127712 -0.666415 31 6 0 7.681721 0.489118 -1.256147 32 1 0 -1.519427 -1.969048 1.058213 33 1 0 -0.343568 1.144693 1.131749 34 1 0 -1.718930 0.407844 1.993653 35 1 0 -0.125225 -2.073625 -1.665566 36 1 0 -1.773610 -2.651229 -1.335950 37 1 0 -0.383602 -3.455443 -0.582251 38 1 0 -1.026673 1.241538 -1.341903 39 1 0 -2.694904 0.038961 -2.559140 40 1 0 -5.980266 -1.248881 0.920489 41 1 0 -5.093417 -0.310745 -3.178705 42 1 0 -3.675141 1.985685 2.322466 43 1 0 3.095784 -1.142563 3.228703 44 1 0 -3.115567 4.364320 -1.055163 45 1 0 5.135917 -1.029153 2.244959 46 1 0 3.116985 -0.060866 -1.420682 47 1 0 7.290170 -0.395552 1.237084 48 1 0 5.290313 0.566823 -2.448216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445224 0.000000 3 F 8.740887 4.679109 0.000000 4 O 4.531174 4.239612 6.295523 0.000000 5 N 4.975577 3.364398 6.045306 2.987505 0.000000 6 N 2.561253 5.341441 8.682141 3.077922 4.877223 7 N 5.885856 4.488719 6.301476 2.864176 1.349057 8 N 7.045166 4.505786 5.880293 4.817427 2.186441 9 N 9.345143 12.848284 15.736902 9.505751 11.254164 10 C 3.802586 2.863727 5.661148 1.407440 2.463436 11 C 2.834458 3.114742 6.351301 2.387194 3.818169 12 C 3.569855 2.876032 6.369526 2.406337 1.450890 13 C 4.990185 2.363655 4.129328 2.416669 2.826741 14 C 3.953231 4.138692 6.363444 2.816141 5.007956 15 C 1.744538 4.162291 7.820747 2.981250 4.309117 16 C 5.225343 1.351422 3.585372 3.725965 3.282119 17 C 6.219630 3.611941 3.610837 2.754470 3.633486 18 C 2.534992 6.261062 9.942649 4.323545 5.697025 19 C 6.536717 2.337060 2.342685 4.862685 4.317310 20 C 7.373785 4.107483 2.352157 4.144195 4.592977 21 C 5.820340 3.387703 5.775312 4.225137 1.341436 22 C 1.715289 6.012255 10.129845 5.046996 5.833219 23 C 7.480581 3.588235 1.340396 4.991885 4.852264 24 C 3.981022 7.642366 11.096801 5.128597 6.701619 25 C 7.009213 4.998899 6.173145 4.079809 2.086757 26 C 4.698462 8.733067 12.401781 6.498499 7.845105 27 C 4.972805 8.057981 11.024908 4.851617 6.792145 28 C 6.073711 10.008127 13.503506 7.428643 8.889787 29 C 6.290218 9.422914 12.245392 6.034180 7.972727 30 C 6.755871 10.316531 13.431446 7.228022 8.945366 31 C 8.189559 11.715444 14.696542 8.467129 10.207249 32 H 2.789439 2.388129 6.068897 3.304426 4.041710 33 H 3.266514 3.868658 7.410750 2.536591 2.078908 34 H 3.217532 2.282720 6.429269 3.350230 2.061178 35 H 4.400431 4.968880 6.901668 2.509284 5.191956 36 H 4.818629 3.952606 5.428682 3.121449 5.134111 37 H 3.891808 4.675924 7.063076 3.837065 5.915706 38 H 5.159666 4.537168 6.319814 0.973349 2.547350 39 H 6.418923 4.489445 4.494678 2.348274 3.909407 40 H 6.954218 2.580237 2.608351 5.832391 4.986515 41 H 8.326072 5.190404 2.590293 4.773639 5.423570 42 H 5.677907 2.969731 5.833710 4.872598 2.128590 43 H 2.451475 6.819213 11.090139 6.079035 6.630949 44 H 7.965056 5.997993 6.591168 4.682998 3.127518 45 H 4.424134 8.706654 12.639429 6.988601 8.075479 46 H 4.904686 7.433711 10.098402 3.922698 6.118946 47 H 6.774651 10.870179 14.500062 8.468830 9.803383 48 H 7.116349 9.900314 12.364336 6.201743 8.287407 6 7 8 9 10 6 N 0.000000 7 N 5.225573 0.000000 8 N 7.050405 2.253786 0.000000 9 N 7.614879 10.960861 13.052580 0.000000 10 C 3.212906 2.969851 4.411822 10.374975 0.000000 11 C 2.488280 4.469042 5.834287 10.047010 1.555570 12 C 3.591579 2.427742 3.601597 10.460558 1.547736 13 C 4.647672 3.293908 4.150719 11.797862 1.531821 14 C 2.992450 5.403117 6.895775 10.063182 2.546819 15 C 1.296357 4.946102 6.476665 8.869426 2.534471 16 C 5.514785 4.082511 4.242997 12.911703 2.561587 17 C 5.449957 3.618862 4.525061 12.159953 2.551328 18 C 1.380640 6.099119 7.853865 6.862588 4.405096 19 C 6.840137 4.972614 4.702230 14.201483 3.854622 20 C 6.787218 4.587703 4.959414 13.510218 3.842464 21 C 6.102051 2.198883 1.322854 12.519054 3.526033 22 C 2.315817 6.493664 7.949118 7.761673 4.760224 23 C 7.360852 5.157761 5.021588 14.445835 4.320757 24 C 2.460642 6.875813 8.792702 5.387703 5.527047 25 C 6.532937 1.322005 1.355522 12.113531 4.072587 26 C 3.739688 8.074913 9.904780 4.831540 6.815827 27 C 2.842299 6.698613 8.796365 4.832268 5.588952 28 C 4.877952 8.967350 10.885879 3.509100 7.921730 29 C 4.226535 7.746236 9.884551 3.508786 6.890085 30 C 5.071058 8.819421 10.875718 2.595985 7.952668 31 C 6.475006 9.979028 12.061092 1.158048 9.282854 32 H 3.328717 4.933622 5.913314 10.941354 2.140798 33 H 3.035743 2.721116 4.204941 9.489955 2.159666 34 H 3.997388 3.302534 3.914456 11.068097 2.200643 35 H 2.751857 5.337259 7.093532 9.272495 2.809953 36 H 4.032459 5.492017 6.786803 11.025574 2.769144 37 H 3.215138 6.409150 7.848518 10.085502 3.494352 38 H 3.798546 2.055009 4.152515 9.742277 1.936741 39 H 5.212412 3.575931 4.906813 11.445877 2.725069 40 H 7.583215 5.776469 5.184348 15.052183 4.715149 41 H 7.523175 5.202161 5.603912 13.908928 4.717965 42 H 6.401691 3.226316 2.155160 13.074876 3.916477 43 H 3.358701 7.324184 8.676729 7.724687 5.770658 44 H 7.266050 2.101905 2.150987 12.362691 4.910719 45 H 4.092146 8.466597 10.138735 5.636026 7.100854 46 H 2.470223 5.932080 8.091769 5.651497 4.805481 47 H 5.842652 9.924876 11.781398 3.488897 8.902958 48 H 4.861916 7.893873 10.095013 3.487757 7.224403 11 12 13 14 15 11 C 0.000000 12 C 2.543268 0.000000 13 C 2.521234 2.530155 0.000000 14 C 1.530760 3.902271 3.059808 0.000000 15 C 1.507543 2.889529 3.861685 2.489880 0.000000 16 C 3.167216 3.064947 1.393648 3.840762 4.494083 17 C 3.548558 3.660883 1.395484 3.583259 4.888723 18 C 3.670945 4.425175 5.880417 4.269801 2.216333 19 C 4.441258 4.372671 2.449599 4.854120 5.829400 20 C 4.723063 4.816336 2.436794 4.642912 6.144907 21 C 4.797769 2.527921 3.430871 6.002749 5.393982 22 C 3.914125 4.506263 6.162283 4.777030 2.434729 23 C 5.056797 5.074199 2.788936 5.161823 6.512689 24 C 4.940054 5.572747 7.019659 5.312327 3.585325 25 C 5.598143 3.473844 4.010122 6.515814 6.180240 26 C 6.159092 6.718958 8.317298 6.568610 4.720119 27 C 5.225464 5.823796 7.024498 5.365533 4.127892 28 C 7.354268 7.858364 9.422634 7.643013 5.971340 29 C 6.588824 7.105645 8.298771 6.632475 5.513511 30 C 7.537540 8.025844 9.413578 7.669499 6.301425 31 C 8.921466 9.363797 10.722157 8.981528 7.721564 32 H 1.095000 2.806529 2.643480 2.158930 2.117184 33 H 2.859347 1.092725 3.455193 4.189798 2.642560 34 H 2.721691 1.089876 2.897679 4.203689 3.033478 35 H 2.160558 4.172326 3.509971 1.090488 2.737870 36 H 2.170085 4.239847 2.690996 1.092343 3.443575 37 H 2.162235 4.697368 4.010104 1.092015 2.722415 38 H 3.227560 2.450047 2.685769 3.766375 3.750355 39 H 3.735074 3.917234 2.133561 3.577423 4.908377 40 H 5.159382 5.044412 3.426075 5.645801 6.479885 41 H 5.604038 5.735709 3.423556 5.339314 6.999059 42 H 4.941863 2.860798 3.751892 6.229672 5.528769 43 H 4.948904 5.363911 7.158964 5.825789 3.494303 44 H 6.457603 4.456933 4.797325 7.242978 7.037834 45 H 6.333744 6.889683 8.583929 6.862060 4.838835 46 H 4.581334 5.213846 6.173072 4.624803 3.728280 47 H 8.291370 8.766821 10.410577 8.611447 6.866281 48 H 7.060704 7.542256 8.549897 6.973588 6.151423 16 17 18 19 20 16 C 0.000000 17 C 2.373324 0.000000 18 C 6.634370 6.767446 0.000000 19 C 1.383885 2.789581 7.991684 0.000000 20 C 2.756190 1.392124 8.106858 2.428089 0.000000 21 C 3.401745 4.185036 6.870211 4.128811 4.804766 22 C 6.652280 7.247100 1.368376 8.007878 8.521461 23 C 2.362380 2.386047 8.617081 1.386692 1.385382 24 C 7.910917 7.745720 1.475049 9.258144 9.116887 25 C 4.533952 4.153198 7.384810 5.130431 4.785493 26 C 9.126025 9.106662 2.508029 10.487420 10.473688 27 C 8.099051 7.515957 2.484396 9.395219 8.888342 28 C 10.321990 10.101064 3.778888 11.674805 11.479456 29 C 9.422572 8.687524 3.763804 10.700376 10.047195 30 C 10.454128 9.913370 4.266628 11.770876 11.286067 31 C 11.808121 11.139076 5.704549 13.109418 12.500398 32 H 2.765954 3.846644 4.314994 3.985883 4.811545 33 H 4.123095 4.470981 3.660041 5.449131 5.722586 34 H 2.942077 4.210215 4.680987 4.229930 5.210027 35 H 4.551385 3.774335 4.071395 5.567495 4.933357 36 H 3.381086 2.958684 5.335292 4.156104 3.803097 37 H 4.574303 4.589558 4.289970 5.531934 5.540419 38 H 3.962553 2.851293 4.918074 5.012436 4.165328 39 H 3.355074 1.083638 6.547077 3.873183 2.148356 40 H 2.153589 3.872217 8.656498 1.082682 3.413400 41 H 3.839231 2.167395 8.869524 3.400574 1.083204 42 H 3.335187 4.693484 7.095330 3.997156 5.204671 43 H 7.567853 8.282173 2.213675 8.914956 9.544972 44 H 5.408187 4.672448 8.125423 5.877059 5.187985 45 H 9.249568 9.498356 2.735374 10.614275 10.840229 46 H 7.330153 6.550696 2.673449 8.581457 7.912148 47 H 11.258136 11.134548 4.655170 12.619864 12.511604 48 H 9.761618 8.771307 4.633875 10.983770 10.096095 21 22 23 24 25 21 C 0.000000 22 C 6.838064 0.000000 23 C 4.756165 8.826172 0.000000 24 C 7.934783 2.536623 9.768317 0.000000 25 C 2.091511 7.702570 5.217376 8.163205 0.000000 26 C 9.019786 3.022629 11.072208 1.401372 9.329923 27 C 8.099173 3.766583 9.713938 1.400864 7.979321 28 C 10.095946 4.404359 12.174983 2.421954 10.203942 29 C 9.280101 4.947908 10.948789 2.422019 8.980882 30 C 10.212630 5.202889 12.118442 2.791718 10.044522 31 C 11.474959 6.616625 13.395463 4.229655 11.163465 32 H 4.769522 4.230524 4.838621 5.697232 5.924670 33 H 3.245802 3.817466 6.102015 4.692684 3.888732 34 H 2.642737 4.444985 5.188168 5.972151 4.134688 35 H 6.321205 4.869973 5.693980 4.863444 6.510799 36 H 5.984211 5.798450 4.302342 6.375334 6.461499 37 H 6.874927 4.677784 5.930497 5.330828 7.535653 38 H 3.770797 5.622424 5.056812 5.623226 3.250931 39 H 4.680331 7.217138 3.372256 7.354119 4.237841 40 H 4.580975 8.524608 2.163065 9.986849 5.829094 41 H 5.641582 9.388813 2.141542 9.781071 5.299749 42 H 1.081183 6.862250 4.881898 8.273983 3.152425 43 H 7.557805 1.079924 9.796815 2.941572 8.488556 44 H 3.135858 8.551914 5.750773 8.775268 1.080505 45 H 9.165290 2.727159 11.317308 2.161984 9.697370 46 H 7.452629 4.030873 8.803020 2.146710 7.216175 47 H 10.971078 5.068233 13.169691 3.406308 11.141460 48 H 9.608447 5.890116 11.100484 3.406703 9.084036 26 27 28 29 30 26 C 0.000000 27 C 2.416599 0.000000 28 C 1.385765 2.791404 0.000000 29 C 2.791000 1.386782 2.428644 0.000000 30 C 2.407462 2.407679 1.400234 1.399192 0.000000 31 C 3.721604 3.722261 2.455580 2.455174 1.437937 32 H 6.805301 6.152788 8.075536 7.531783 8.391787 33 H 5.793870 4.970541 6.893082 6.215031 7.073036 34 H 7.003741 6.438900 8.235969 7.760269 8.568190 35 H 6.183149 4.663378 7.123755 5.846630 6.978398 36 H 7.650429 6.350210 8.708230 7.585696 8.678906 37 H 6.460427 5.535911 7.554299 6.776518 7.690872 38 H 6.962783 5.266479 7.825488 6.356558 7.560794 39 H 8.745051 6.945247 9.631527 8.024888 9.310805 40 H 11.157915 10.230631 12.393663 11.562618 12.578003 41 H 11.162373 9.422163 12.094446 10.501972 11.793516 42 H 9.289162 8.599835 10.444940 9.835438 10.691994 43 H 2.916269 4.303879 4.246784 5.302035 5.276647 44 H 9.948764 8.447320 10.721987 9.339918 10.442568 45 H 1.084505 3.404064 2.133981 3.875378 3.386152 46 H 3.394519 1.083543 3.874869 2.148428 3.394318 47 H 2.149184 3.875472 1.084101 3.409358 2.156957 48 H 3.875178 2.150577 3.409251 1.084205 2.155510 31 32 33 34 35 31 C 0.000000 32 H 9.801019 0.000000 33 H 8.398636 3.329179 0.000000 34 H 9.946861 2.562122 1.782539 0.000000 35 H 8.227009 3.061651 4.269685 4.699731 0.000000 36 H 9.963505 2.502398 4.748008 4.521856 1.777483 37 H 9.003507 2.488089 4.909241 4.831498 1.774754 38 H 8.741259 4.038716 2.568066 3.507164 3.450750 39 H 10.467797 4.301056 4.513766 4.670816 3.444524 40 H 13.943036 4.520695 6.127494 4.696318 6.453633 41 H 12.943730 5.785745 6.577186 6.217461 5.484548 42 H 12.001020 4.678178 3.636544 2.534651 6.707033 43 H 6.618692 5.166651 4.632267 5.206783 5.932592 44 H 11.473404 6.864807 4.778343 5.186480 7.124737 45 H 4.587375 6.825349 5.999134 7.008356 6.637978 46 H 4.600692 5.593067 4.465837 5.938304 3.824015 47 H 2.674351 8.950804 7.788287 9.076439 8.138145 48 H 2.673181 8.068349 6.700052 8.299697 6.075570 36 37 38 39 40 36 H 0.000000 37 H 1.773963 0.000000 38 H 3.963785 4.801275 0.000000 39 H 3.095496 4.632609 2.389740 0.000000 40 H 4.975344 6.200789 5.988213 4.955800 0.000000 41 H 4.460350 6.230012 4.724599 2.501803 4.297673 42 H 6.204901 6.991243 4.582110 5.346089 4.212073 43 H 6.842744 5.654990 6.600684 8.272074 9.365567 44 H 7.148260 8.296745 3.767952 4.598656 6.604372 45 H 7.949567 6.659212 7.483257 9.248892 11.196965 46 H 5.534896 4.947750 4.344233 5.923184 9.468497 47 H 9.688173 8.459297 8.860085 10.691203 13.301612 48 H 7.841683 7.200956 6.448525 8.003414 11.902558 41 42 43 44 45 41 H 0.000000 42 H 6.127640 0.000000 43 H 10.431195 7.513496 0.000000 44 H 5.502505 4.168861 9.341207 0.000000 45 H 11.600497 9.312894 2.267765 10.395545 0.000000 46 H 8.400225 8.020754 4.773605 7.652488 4.295416 47 H 13.147609 11.273260 4.702919 11.670053 2.461315 48 H 10.446319 10.254362 6.321817 9.328472 4.959524 46 47 48 46 H 0.000000 47 H 4.958953 0.000000 48 H 2.484587 4.301980 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894248 0.0617400 0.0598198 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6795744651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= -0.000002 -0.000001 -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= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 621. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3443 3136. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240010 A.U. after 6 cycles NFock= 6 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 0.000003619 -0.000004441 0.000003890 2 9 -0.000001899 -0.000002197 0.000002381 3 9 -0.000001652 0.000002296 -0.000000666 4 8 -0.000004502 -0.000002492 0.000003445 5 7 -0.000014932 -0.000006496 0.000000368 6 7 -0.000010189 0.000001192 0.000004330 7 7 -0.000003305 0.000013011 0.000010115 8 7 0.000002411 -0.000010663 0.000004715 9 7 -0.000001731 -0.000004031 -0.000000572 10 6 0.000001548 0.000000673 -0.000004434 11 6 0.000002745 0.000001066 0.000000414 12 6 0.000003924 -0.000004919 -0.000003845 13 6 -0.000000533 -0.000003130 0.000008932 14 6 0.000000933 0.000004606 -0.000000524 15 6 0.000000692 0.000002667 -0.000017436 16 6 0.000008758 -0.000000148 -0.000007378 17 6 -0.000002913 0.000003501 0.000000582 18 6 0.000013380 0.000000325 0.000004583 19 6 -0.000009005 -0.000000342 -0.000006280 20 6 0.000004081 0.000002710 -0.000000308 21 6 0.000006795 0.000008003 0.000015401 22 6 -0.000004408 -0.000002465 -0.000007653 23 6 0.000000022 -0.000001937 0.000009299 24 6 -0.000001893 -0.000003787 -0.000003725 25 6 0.000007496 -0.000000962 -0.000006851 26 6 -0.000006066 0.000002061 -0.000005347 27 6 0.000000995 -0.000002346 0.000006778 28 6 0.000001827 0.000001119 -0.000009072 29 6 0.000001866 0.000002388 -0.000001498 30 6 -0.000001429 -0.000005997 0.000003092 31 6 0.000003832 0.000015844 -0.000002828 32 1 0.000000733 -0.000002819 -0.000001707 33 1 0.000001072 0.000000460 0.000003216 34 1 -0.000000434 -0.000003527 0.000000536 35 1 -0.000000917 0.000001373 -0.000002554 36 1 -0.000001382 0.000000601 -0.000003879 37 1 0.000000975 -0.000000825 -0.000004447 38 1 0.000003002 0.000001909 0.000002815 39 1 -0.000001177 0.000002445 0.000000028 40 1 0.000001500 -0.000001302 -0.000000539 41 1 -0.000000945 0.000003330 0.000002094 42 1 0.000000052 -0.000006015 0.000003890 43 1 -0.000000324 -0.000004888 -0.000001595 44 1 -0.000001651 0.000001642 0.000006134 45 1 0.000001050 -0.000001446 -0.000000987 46 1 -0.000002294 0.000002124 -0.000000883 47 1 -0.000000336 -0.000000880 -0.000003091 48 1 0.000000609 0.000002708 0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017436 RMS 0.000004884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010719 RMS 0.000002548 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=-2.42D-08 R= 8.16D-01 Trust test= 8.16D-01 RLast= 1.42D-03 DXMaxT set to 1.63D-01 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00241 0.00400 0.00485 0.00729 0.00764 Eigenvalues --- 0.00961 0.01036 0.01321 0.01468 0.01534 Eigenvalues --- 0.01683 0.01718 0.01786 0.01842 0.02045 Eigenvalues --- 0.02090 0.02105 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 0.02575 Eigenvalues --- 0.02789 0.03428 0.03987 0.04893 0.05031 Eigenvalues --- 0.05463 0.05644 0.05715 0.05829 0.06591 Eigenvalues --- 0.07141 0.07810 0.08470 0.09251 0.12555 Eigenvalues --- 0.14798 0.15734 0.15906 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16007 0.16028 0.16061 0.16167 0.16932 Eigenvalues --- 0.17402 0.19270 0.20413 0.21947 0.22071 Eigenvalues --- 0.22637 0.22772 0.23486 0.23890 0.24095 Eigenvalues --- 0.24188 0.24490 0.24688 0.24970 0.24990 Eigenvalues --- 0.25039 0.25213 0.25669 0.26003 0.27063 Eigenvalues --- 0.27963 0.28666 0.29289 0.29656 0.30466 Eigenvalues --- 0.31520 0.32603 0.32903 0.33913 0.34375 Eigenvalues --- 0.34481 0.34569 0.34606 0.34870 0.35245 Eigenvalues --- 0.35383 0.35467 0.35480 0.35526 0.35584 Eigenvalues --- 0.35638 0.35720 0.35886 0.36058 0.36129 Eigenvalues --- 0.36620 0.39601 0.39870 0.41889 0.42528 Eigenvalues --- 0.43024 0.43608 0.44862 0.45730 0.46475 Eigenvalues --- 0.46674 0.47037 0.47224 0.47546 0.47641 Eigenvalues --- 0.48185 0.48305 0.49260 0.50116 0.52472 Eigenvalues --- 0.52863 0.53354 0.54860 0.56710 0.60912 Eigenvalues --- 0.62286 0.65764 1.29418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.73549737D-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: 1.23031 -0.06517 -0.12975 -0.03539 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031174 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29670 0.00000 0.00001 0.00003 0.00004 3.29674 R2 3.24143 -0.00000 -0.00001 -0.00000 -0.00001 3.24142 R3 2.55382 0.00000 -0.00000 0.00001 0.00001 2.55382 R4 2.53298 0.00000 -0.00000 -0.00001 -0.00001 2.53297 R5 2.65968 -0.00000 0.00000 -0.00002 -0.00002 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 -0.00001 0.00001 0.00000 2.54935 R8 2.74178 0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53495 -0.00000 0.00001 -0.00000 0.00000 2.53495 R10 2.44976 -0.00001 0.00001 -0.00002 -0.00001 2.44975 R11 2.60903 0.00001 0.00001 0.00001 0.00002 2.60905 R12 2.49823 -0.00001 0.00000 -0.00002 -0.00001 2.49821 R13 2.49983 -0.00000 0.00001 -0.00001 -0.00000 2.49983 R14 2.56157 0.00000 0.00000 0.00001 0.00002 2.56158 R15 2.18839 -0.00000 0.00001 -0.00000 0.00000 2.18840 R16 2.93960 -0.00000 0.00001 0.00001 0.00002 2.93962 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 -0.00000 -0.00001 2.89271 R20 2.84884 -0.00000 0.00000 -0.00001 -0.00001 2.84884 R21 2.06925 0.00000 -0.00000 0.00000 -0.00000 2.06925 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 -0.00000 -0.00001 2.63361 R25 2.63708 0.00000 0.00001 0.00000 0.00001 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 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 2.61516 0.00001 -0.00001 0.00001 0.00001 2.61517 R30 2.63073 -0.00000 -0.00000 -0.00001 -0.00001 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 -0.00000 0.00000 -0.00001 -0.00001 2.58585 R33 2.78744 -0.00000 0.00000 -0.00001 -0.00001 2.78743 R34 2.62047 -0.00001 0.00001 -0.00001 -0.00001 2.62046 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 0.00001 0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64821 -0.00000 0.00001 -0.00001 -0.00000 2.64820 R41 2.64725 -0.00001 0.00001 -0.00001 -0.00001 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00001 0.00001 2.61873 R44 2.04942 0.00000 -0.00001 0.00000 -0.00000 2.04941 R45 2.62064 0.00000 -0.00000 0.00001 0.00000 2.62064 R46 2.04760 0.00000 -0.00000 0.00001 0.00000 2.04760 R47 2.64606 -0.00001 0.00001 -0.00002 -0.00001 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64409 -0.00000 0.00000 -0.00001 -0.00000 2.64409 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00001 2.04885 R51 2.71731 0.00000 -0.00001 0.00001 0.00000 2.71731 A1 1.56115 -0.00000 -0.00000 -0.00000 -0.00001 1.56114 A2 1.87576 0.00000 -0.00003 0.00003 -0.00000 1.87576 A3 2.09781 -0.00000 0.00001 -0.00001 0.00000 2.09781 A4 1.91334 0.00000 -0.00000 0.00001 0.00000 1.91334 A5 2.26350 -0.00000 0.00000 0.00001 0.00002 2.26351 A6 1.95010 0.00000 -0.00001 0.00002 0.00001 1.95011 A7 1.79324 0.00000 -0.00000 0.00002 0.00002 1.79326 A8 1.79205 0.00001 -0.00002 0.00005 0.00002 1.79208 A9 1.87175 -0.00000 -0.00000 -0.00001 -0.00002 1.87174 A10 1.90136 0.00000 -0.00001 -0.00002 -0.00003 1.90133 A11 1.92930 0.00000 0.00001 -0.00002 -0.00001 1.92929 A12 1.92119 -0.00000 0.00000 0.00000 0.00001 1.92120 A13 1.91103 0.00000 -0.00002 0.00003 0.00001 1.91104 A14 1.92839 0.00000 0.00002 0.00002 0.00004 1.92843 A15 1.94104 0.00000 0.00001 -0.00001 0.00000 1.94105 A16 1.94882 -0.00000 -0.00000 -0.00002 -0.00002 1.94880 A17 1.85775 0.00000 -0.00002 0.00002 0.00000 1.85775 A18 1.92102 0.00000 -0.00001 0.00000 -0.00000 1.92102 A19 1.91104 -0.00000 0.00000 0.00000 0.00001 1.91104 A20 1.88194 -0.00000 0.00001 -0.00000 0.00001 1.88195 A21 1.92742 0.00001 -0.00001 0.00002 0.00001 1.92743 A22 1.89921 -0.00000 0.00001 -0.00002 -0.00001 1.89920 A23 1.87773 -0.00000 -0.00000 0.00001 0.00001 1.87774 A24 1.89410 -0.00000 -0.00002 0.00000 -0.00002 1.89408 A25 1.95340 -0.00000 0.00003 -0.00001 0.00002 1.95342 A26 1.91135 0.00000 -0.00001 0.00000 -0.00001 1.91135 A27 2.13219 0.00001 -0.00001 0.00005 0.00004 2.13222 A28 2.11554 -0.00000 0.00001 -0.00004 -0.00002 2.11551 A29 2.03546 -0.00000 0.00000 -0.00001 -0.00001 2.03545 A30 1.91788 0.00000 0.00001 -0.00001 0.00001 1.91788 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91862 0.00000 -0.00001 0.00001 -0.00000 1.91861 A33 1.90305 -0.00000 0.00000 -0.00000 0.00000 1.90305 A34 1.89917 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 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Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001873 0.000006 NO RMS Displacement 0.000312 0.000004 NO Predicted change in Energy=-8.663376D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757997 -1.550049 2.613379 2 9 0 -3.555687 -0.923943 1.740488 3 9 0 -6.938547 -0.987019 -1.491582 4 8 0 -0.783372 0.306835 -1.221607 5 7 0 -2.204007 2.004767 0.784380 6 7 0 1.569255 -1.036946 0.238797 7 7 0 -1.995019 2.742494 -0.325593 8 7 0 -3.830193 3.466134 0.764340 9 7 0 8.696866 0.780013 -1.731447 10 6 0 -1.506648 -0.179423 -0.116488 11 6 0 -0.867538 -1.537739 0.291366 12 6 0 -1.387861 0.834292 1.047022 13 6 0 -2.976194 -0.397517 -0.489748 14 6 0 -0.783507 -2.491231 -0.903205 15 6 0 0.498792 -1.349319 0.899903 16 6 0 -3.934679 -0.764214 0.453165 17 6 0 -3.420052 -0.237837 -1.803095 18 6 0 2.669197 -0.932531 1.066698 19 6 0 -5.270056 -0.968405 0.152793 20 6 0 -4.751768 -0.433714 -2.158281 21 6 0 -3.306901 2.438658 1.412726 22 6 0 2.416379 -1.173255 2.389792 23 6 0 -5.651660 -0.795731 -1.169124 24 6 0 3.973971 -0.574142 0.479432 25 6 0 -2.993994 3.607752 -0.293100 26 6 0 5.158389 -0.668151 1.222502 27 6 0 4.034083 -0.130293 -0.847893 28 6 0 6.375644 -0.318640 0.659924 29 6 0 5.246881 0.220224 -1.421852 30 6 0 6.421013 0.127723 -0.666477 31 6 0 7.681660 0.489153 -1.256226 32 1 0 -1.519436 -1.969163 1.058127 33 1 0 -0.343562 1.144614 1.131814 34 1 0 -1.718877 0.407721 1.993749 35 1 0 -0.125266 -2.073477 -1.665678 36 1 0 -1.773591 -2.651239 -1.336038 37 1 0 -0.383486 -3.455386 -0.582445 38 1 0 -1.026721 1.241578 -1.341788 39 1 0 -2.694750 0.038898 -2.559157 40 1 0 -5.980410 -1.248769 0.920251 41 1 0 -5.093211 -0.310774 -3.178885 42 1 0 -3.674847 1.985780 2.322932 43 1 0 3.095723 -1.142605 3.228712 44 1 0 -3.115664 4.364323 -1.054868 45 1 0 5.135822 -1.028162 2.245258 46 1 0 3.117034 -0.061778 -1.420950 47 1 0 7.290046 -0.394593 1.237306 48 1 0 5.290351 0.565905 -2.448551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445427 0.000000 3 F 8.740967 4.679102 0.000000 4 O 4.531109 4.239641 6.295485 0.000000 5 N 4.975482 3.364301 6.045383 2.987501 0.000000 6 N 2.561260 5.341617 8.682131 3.077886 4.877211 7 N 5.885794 4.488556 6.301370 2.864152 1.349058 8 N 7.045035 4.505662 5.880614 4.817496 2.186429 9 N 9.345178 12.848458 15.736775 9.505722 11.254264 10 C 3.802552 2.863779 5.661151 1.407431 2.463445 11 C 2.834477 3.114939 6.351326 2.387179 3.818188 12 C 3.569770 2.876066 6.369600 2.406303 1.450892 13 C 4.990181 2.363660 4.129337 2.416650 2.826772 14 C 3.953279 4.138899 6.363439 2.816124 5.007969 15 C 1.744557 4.162491 7.820772 2.981207 4.309102 16 C 5.225444 1.351425 3.585374 3.725956 3.282100 17 C 6.219585 3.611941 3.610834 2.754429 3.633602 18 C 2.535002 6.261250 9.942661 4.323494 5.696977 19 C 6.536835 2.337052 2.342686 4.862669 4.317327 20 C 7.373767 4.107473 2.352156 4.144145 4.593095 21 C 5.820202 3.387685 5.775736 4.225231 1.341438 22 C 1.715283 6.012431 10.129876 5.046908 5.833107 23 C 7.480643 3.588228 1.340392 4.991857 4.852347 24 C 3.981032 7.642538 11.096775 5.128544 6.701581 25 C 7.009134 4.998723 6.173150 4.079832 2.086769 26 C 4.698483 8.733205 12.401766 6.498368 7.844828 27 C 4.972811 8.058177 11.024832 4.851661 6.792390 28 C 6.073740 10.008264 13.503459 7.428519 8.889551 29 C 6.290233 9.423095 12.245283 6.034198 7.972941 30 C 6.755896 10.316687 13.431355 7.227960 8.945348 31 C 8.189585 11.715593 14.696426 8.467066 10.207232 32 H 2.789474 2.388393 6.068969 3.304413 4.041744 33 H 3.266447 3.868742 7.410797 2.536513 2.078901 34 H 3.217407 2.282837 6.429447 3.350203 2.061184 35 H 4.400506 4.969022 6.901557 2.509221 5.191919 36 H 4.818656 3.952775 5.428682 3.121511 5.134182 37 H 3.891861 4.676226 7.063158 3.837023 5.915723 38 H 5.159626 4.537133 6.319713 0.973348 2.547361 39 H 6.418827 4.489456 4.494667 2.348233 3.909566 40 H 6.954392 2.580229 2.608348 5.832380 4.986499 41 H 8.326029 5.190394 2.590282 4.773583 5.423716 42 H 5.677724 2.969836 5.834363 4.872704 2.128585 43 H 2.451451 6.819376 11.090174 6.078947 6.630826 44 H 7.964991 5.997782 6.591056 4.683011 3.127532 45 H 4.424165 8.706778 12.639464 6.988435 8.075018 46 H 4.904673 7.433924 10.098306 3.922854 6.119442 47 H 6.774683 10.870296 14.500023 8.468668 9.803016 48 H 7.116363 9.900509 12.364195 6.201824 8.287796 6 7 8 9 10 6 N 0.000000 7 N 5.225586 0.000000 8 N 7.050387 2.253767 0.000000 9 N 7.614857 10.961030 13.052640 0.000000 10 C 3.212904 2.969820 4.411893 10.374985 0.000000 11 C 2.488276 4.469031 5.834361 10.046969 1.555579 12 C 3.591558 2.427745 3.601595 10.460619 1.547735 13 C 4.647661 3.293830 4.150884 11.797827 1.531814 14 C 2.992424 5.403080 6.895882 10.063026 2.546823 15 C 1.296352 4.946096 6.476655 8.869413 2.534461 16 C 5.514855 4.082370 4.243064 12.911743 2.561605 17 C 5.449870 3.618854 4.525410 12.159805 2.551308 18 C 1.380650 6.099114 7.853772 6.862596 4.405086 19 C 6.840195 4.972473 4.702375 14.201487 3.854640 20 C 6.787135 4.587669 4.959821 13.510036 3.842445 21 C 6.102035 2.198886 1.322854 12.519080 3.526154 22 C 2.315811 6.493600 7.948942 7.761726 4.760177 23 C 7.360845 5.157674 5.021903 14.445739 4.320764 24 C 2.460641 6.875826 8.792609 5.387714 5.527034 25 C 6.532945 1.321997 1.355530 12.113676 4.072602 26 C 3.739729 8.074673 9.904384 4.831543 6.815751 27 C 2.842234 6.698939 8.796614 4.832274 5.589013 28 C 4.877980 8.967151 10.885519 3.509097 7.921662 29 C 4.226484 7.746531 9.884767 3.508791 6.890126 30 C 5.071049 8.819457 10.875635 2.595988 7.952649 31 C 6.474996 9.979066 12.061005 1.158049 9.282833 32 H 3.328715 4.933616 5.913405 10.941322 2.140806 33 H 3.035712 2.721133 4.204888 9.490023 2.159653 34 H 3.997340 3.302539 3.914459 11.068125 2.200655 35 H 2.751877 5.337170 7.093571 9.272365 2.809919 36 H 4.032452 5.492029 6.787006 11.025440 2.769194 37 H 3.215041 6.409113 7.848634 10.085217 3.494359 38 H 3.798554 2.054994 4.152574 9.742332 1.936733 39 H 5.212267 3.576012 4.907219 11.445667 2.725047 40 H 7.583316 5.776300 5.184405 15.052238 4.715175 41 H 7.523053 5.202165 5.604397 13.908671 4.717941 42 H 6.401648 3.226317 2.155177 13.074829 3.916626 43 H 3.358699 7.324120 8.676515 7.724794 5.770607 44 H 7.266068 2.101908 2.151002 12.362884 4.910715 45 H 4.092232 8.466169 10.138108 5.636019 7.100747 46 H 2.470088 5.932692 8.092318 5.651508 4.805611 47 H 5.842696 9.924536 11.780858 3.488887 8.902858 48 H 4.861844 7.894372 10.095459 3.487754 7.224488 11 12 13 14 15 11 C 0.000000 12 C 2.543282 0.000000 13 C 2.521245 2.530181 0.000000 14 C 1.530754 3.902272 3.059814 0.000000 15 C 1.507540 2.889508 3.861681 2.489869 0.000000 16 C 3.167313 3.064991 1.393644 3.840861 4.494172 17 C 3.548498 3.660933 1.395489 3.583148 4.888652 18 C 3.670955 4.425129 5.880409 4.269804 2.216347 19 C 4.441341 4.372734 2.449607 4.854200 5.829483 20 C 4.723016 4.816397 2.436796 4.642810 6.144851 21 C 4.797882 2.527934 3.431131 6.002904 5.393984 22 C 3.914122 4.506164 6.162254 4.777045 2.434730 23 C 5.056820 5.074274 2.788950 5.161816 6.512710 24 C 4.940051 5.572709 7.019637 5.312298 3.585327 25 C 5.598168 3.473855 4.010133 6.515832 6.180239 26 C 6.159140 6.718744 8.317241 6.568742 4.720160 27 C 5.225391 5.823968 7.024505 5.365282 4.127844 28 C 7.354300 7.858187 9.422571 7.643099 5.971372 29 C 6.588753 7.105787 8.298758 6.632236 5.513471 30 C 7.537520 8.025822 9.413533 7.669424 6.301421 31 C 8.921442 9.363775 10.722105 8.981445 7.721559 32 H 1.094998 2.806563 2.643507 2.158928 2.117188 33 H 2.859357 1.092726 3.455197 4.189776 2.642545 34 H 2.721709 1.089875 2.897760 4.203710 3.033437 35 H 2.160557 4.172290 3.509907 1.090488 2.737893 36 H 2.170083 4.239893 2.691046 1.092344 3.443567 37 H 2.162227 4.697368 4.010149 1.092016 2.722368 38 H 3.227558 2.450044 2.685712 3.766347 3.750348 39 H 3.734965 3.917287 2.133570 3.577231 4.908253 40 H 5.159501 5.044474 3.426082 5.645928 6.480013 41 H 5.603963 5.735773 3.423557 5.339163 6.998970 42 H 4.942006 2.860800 3.752251 6.229882 5.528757 43 H 4.948896 5.363806 7.158930 5.825801 3.494301 44 H 6.457611 4.456945 4.797283 7.242967 7.037835 45 H 6.333853 6.889335 8.583867 6.862349 4.838923 46 H 4.581190 5.214202 6.173110 4.624340 3.728178 47 H 8.291427 8.766552 10.410496 8.611616 6.866330 48 H 7.060599 7.542517 8.549904 6.973229 6.151363 16 17 18 19 20 16 C 0.000000 17 C 2.373315 0.000000 18 C 6.634451 6.767368 0.000000 19 C 1.383889 2.789578 7.991761 0.000000 20 C 2.756177 1.392118 8.106789 2.428081 0.000000 21 C 3.401948 4.185444 6.870110 4.129103 4.805232 22 C 6.652352 7.247016 1.368372 8.007959 8.521398 23 C 2.362380 2.386051 8.617092 1.386688 1.385385 24 C 7.910978 7.745619 1.475046 9.258195 9.116785 25 C 4.533860 4.153332 7.384778 5.130350 4.785616 26 C 9.126062 9.106539 2.508037 10.487464 10.473579 27 C 8.099122 7.515857 2.484383 9.395255 8.888214 28 C 10.322018 10.100923 3.778899 11.674832 11.479321 29 C 9.422624 8.687398 3.763799 10.700388 10.047036 30 C 10.454162 9.913228 4.266633 11.770888 11.285908 31 C 11.808145 11.138922 5.704555 13.109415 12.500221 32 H 2.766094 3.846611 4.315012 3.986012 4.811533 33 H 4.123144 4.470980 3.659984 5.449191 5.722598 34 H 2.942212 4.210317 4.680907 4.230097 5.210162 35 H 4.551405 3.774131 4.071445 5.567484 4.933153 36 H 3.381185 2.958629 5.335304 4.156178 3.803030 37 H 4.574480 4.589481 4.289912 5.532108 5.540365 38 H 3.962484 2.851229 4.918065 5.012354 4.165242 39 H 3.355070 1.083639 6.546940 3.873181 2.148345 40 H 2.153596 3.872212 8.656624 1.082681 3.413390 41 H 3.839217 2.167390 8.869416 3.400563 1.083204 42 H 3.335567 4.693985 7.095178 3.997675 5.205284 43 H 7.567919 8.282090 2.213676 8.915037 9.544911 44 H 5.408035 4.672513 8.125412 5.876890 5.188016 45 H 9.249608 9.498250 2.735395 10.614343 10.840154 46 H 7.330238 6.550612 2.673418 8.581487 7.912018 47 H 11.258151 11.134398 4.655183 12.619889 12.511468 48 H 9.761678 8.771188 4.633868 10.983774 10.095922 21 22 23 24 25 21 C 0.000000 22 C 6.837874 0.000000 23 C 4.756586 8.826192 0.000000 24 C 7.934678 2.536633 9.768296 0.000000 25 C 2.091538 7.702472 5.217400 8.163184 0.000000 26 C 9.019401 3.022634 11.072187 1.401370 9.329616 27 C 8.099381 3.766609 9.713888 1.400859 7.979639 28 C 10.095598 4.404383 12.174936 2.421960 10.203672 29 C 9.280273 4.947945 10.948709 2.422023 8.981171 30 C 10.212533 5.202924 12.118368 2.791726 10.044519 31 C 11.474858 6.616663 13.395370 4.229665 11.163461 32 H 4.769660 4.230537 4.838684 5.697236 5.924703 33 H 3.245743 3.817368 6.102062 4.692634 3.888730 34 H 2.642748 4.444848 5.188337 5.972079 4.134707 35 H 6.321292 4.870031 5.693876 4.863461 6.510755 36 H 5.984463 5.798457 4.302347 6.375322 6.461584 37 H 6.875087 4.677773 5.930567 5.330720 7.535675 38 H 3.770884 5.622370 5.056728 5.623220 3.250951 39 H 4.680751 7.216997 3.372256 7.353957 4.238075 40 H 4.581190 8.524747 2.163055 9.986948 5.828953 41 H 5.642089 9.388716 2.141538 9.780922 5.299936 42 H 1.081184 6.861997 4.882524 8.273821 3.152456 43 H 7.557570 1.079923 9.796836 2.941601 8.488445 44 H 3.135885 8.551839 5.750694 8.775274 1.080506 45 H 9.164689 2.727144 11.317323 2.161983 9.696848 46 H 7.453110 4.030888 8.802959 2.146698 7.216797 47 H 10.970569 5.068251 13.169646 3.406313 11.141023 48 H 9.608819 5.890157 11.100387 3.406706 9.084556 26 27 28 29 30 26 C 0.000000 27 C 2.416586 0.000000 28 C 1.385771 2.791397 0.000000 29 C 2.790994 1.386784 2.428636 0.000000 30 C 2.407462 2.407679 1.400228 1.399191 0.000000 31 C 3.721604 3.722266 2.455573 2.455179 1.437938 32 H 6.805366 6.152717 8.075586 7.531717 8.391777 33 H 5.793600 4.970755 6.892860 6.215203 7.073004 34 H 7.003507 6.439017 8.235773 7.760365 8.568139 35 H 6.183328 4.663145 7.123884 5.846407 6.978356 36 H 7.650563 6.350003 8.708325 7.585492 8.678852 37 H 6.460564 5.535487 7.554369 6.776115 7.690704 38 H 6.962631 5.266660 7.825353 6.356701 7.560784 39 H 8.744865 6.945088 9.631322 8.024702 9.310600 40 H 11.158016 10.230708 12.393747 11.562674 12.578065 41 H 11.162224 9.421974 12.094262 10.501744 11.793296 42 H 9.288722 8.599971 10.444535 9.835539 10.691835 43 H 2.916261 4.303952 4.246819 5.302125 5.276721 44 H 9.948475 8.447680 10.721734 9.340256 10.442597 45 H 1.084503 3.404053 2.133978 3.875370 3.386146 46 H 3.394504 1.083544 3.874862 2.148435 3.394321 47 H 2.149189 3.875462 1.084098 3.409347 2.156947 48 H 3.875169 2.150583 3.409237 1.084203 2.155502 31 32 33 34 35 31 C 0.000000 32 H 9.801006 0.000000 33 H 8.398604 3.329222 0.000000 34 H 9.946812 2.562175 1.782536 0.000000 35 H 8.226957 3.061651 4.269628 4.699718 0.000000 36 H 9.963444 2.502368 4.748029 4.521915 1.777483 37 H 9.003330 2.488116 4.909204 4.831526 1.774752 38 H 8.741245 4.038715 2.568037 3.507164 3.450669 39 H 10.467581 4.300978 4.513753 4.670900 3.444224 40 H 13.943083 4.520869 6.127569 4.696490 6.453671 41 H 12.943486 5.785706 6.577192 6.217597 5.484286 42 H 12.000855 4.678365 3.636452 2.534650 6.707168 43 H 6.618771 5.166656 4.632174 5.206632 5.932652 44 H 11.473434 6.864818 4.778353 5.186499 7.124664 45 H 4.587366 6.825484 5.998696 7.007989 6.638309 46 H 4.600703 5.592924 4.466286 5.938572 3.823524 47 H 2.674335 8.950886 7.787956 9.076156 8.138355 48 H 2.673179 8.068244 6.700365 8.299899 6.075207 36 37 38 39 40 36 H 0.000000 37 H 1.773964 0.000000 38 H 3.963821 4.801232 0.000000 39 H 3.095382 4.632424 2.389717 0.000000 40 H 4.975448 6.201033 5.988128 4.955797 0.000000 41 H 4.460240 6.229896 4.724518 2.501789 4.297659 42 H 6.205222 6.991464 4.582202 5.346562 4.212534 43 H 6.842744 5.654977 6.600632 8.271938 9.365706 44 H 7.148309 8.296736 3.767962 4.598843 6.604140 45 H 7.949846 6.659585 7.483017 9.248723 11.197094 46 H 5.534504 4.947050 4.344619 5.923047 9.468561 47 H 9.688347 8.459494 8.859876 10.690987 13.301697 48 H 7.841363 7.200386 6.448787 8.003238 11.902601 41 42 43 44 45 41 H 0.000000 42 H 6.128288 0.000000 43 H 10.431102 7.513179 0.000000 44 H 5.502606 4.168895 9.341127 0.000000 45 H 11.600392 9.312238 2.267661 10.395034 0.000000 46 H 8.400028 8.021147 4.773678 7.653164 4.295402 47 H 13.147427 11.272695 4.702932 11.669625 2.461312 48 H 10.446067 10.254651 6.321923 9.329063 4.959512 46 47 48 46 H 0.000000 47 H 4.958944 0.000000 48 H 2.484604 4.301962 0.000000 Symmetry turned off 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 0.0617394 0.0598209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6737906884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= -0.000019 -0.000005 -0.000002 Rot= 1.000000 -0.000010 -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= 41515200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 51. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3232 505. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 51. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 2632 2174. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240011 A.U. after 5 cycles NFock= 5 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 -0.000000311 -0.000004945 -0.000003668 2 9 0.000002920 -0.000001704 -0.000000859 3 9 -0.000004370 0.000000699 -0.000000974 4 8 -0.000000615 -0.000002017 -0.000004075 5 7 -0.000008762 0.000002293 0.000004897 6 7 -0.000004919 -0.000001818 0.000005452 7 7 -0.000000192 -0.000000073 0.000001751 8 7 -0.000000519 -0.000001841 0.000006640 9 7 -0.000006648 0.000010588 0.000006271 10 6 0.000004859 -0.000000579 -0.000000733 11 6 0.000001468 0.000007312 0.000001004 12 6 0.000004628 -0.000003739 -0.000002561 13 6 -0.000005070 -0.000003009 0.000004793 14 6 0.000000165 0.000000747 -0.000002026 15 6 0.000002886 0.000004333 -0.000008029 16 6 0.000008038 -0.000000007 0.000000498 17 6 -0.000000962 0.000002430 0.000000033 18 6 0.000004213 0.000001619 0.000000392 19 6 -0.000008181 -0.000000307 -0.000007709 20 6 -0.000001150 0.000001405 -0.000001234 21 6 0.000004439 0.000001674 -0.000000594 22 6 -0.000000542 -0.000003397 -0.000003008 23 6 0.000005367 0.000001522 0.000007863 24 6 0.000000190 -0.000002860 -0.000002057 25 6 0.000002911 -0.000003889 0.000010487 26 6 -0.000000259 0.000001310 -0.000006141 27 6 0.000001073 -0.000000955 -0.000000255 28 6 -0.000004542 -0.000000156 -0.000003423 29 6 0.000000750 0.000002428 0.000000912 30 6 -0.000002600 0.000008780 0.000004620 31 6 0.000009623 -0.000013277 -0.000015325 32 1 -0.000001386 -0.000003334 0.000000749 33 1 0.000000912 -0.000001316 0.000003765 34 1 -0.000002684 -0.000004040 0.000001608 35 1 -0.000000742 0.000001743 -0.000002305 36 1 -0.000001184 0.000000947 -0.000003844 37 1 0.000000075 -0.000000167 -0.000004907 38 1 0.000002664 0.000003281 0.000003006 39 1 -0.000001328 0.000002830 0.000001363 40 1 0.000002112 -0.000001603 0.000001030 41 1 -0.000000493 0.000003700 0.000001456 42 1 -0.000001593 -0.000003695 0.000002922 43 1 0.000001107 -0.000004482 -0.000001730 44 1 -0.000001810 0.000001021 0.000007157 45 1 0.000001132 -0.000002529 0.000000165 46 1 -0.000000413 0.000002131 -0.000001485 47 1 0.000000378 -0.000000882 -0.000001197 48 1 -0.000000637 0.000003826 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015325 RMS 0.000003980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018365 RMS 0.000002260 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -4.99D-09 DEPred=-8.66D-09 R= 5.76D-01 Trust test= 5.76D-01 RLast= 1.22D-03 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00172 0.00375 0.00474 0.00645 0.00740 Eigenvalues --- 0.00946 0.01019 0.01331 0.01413 0.01522 Eigenvalues --- 0.01691 0.01729 0.01794 0.02031 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 0.02288 Eigenvalues --- 0.02395 0.02425 0.02497 0.02571 0.02733 Eigenvalues --- 0.02791 0.03942 0.04766 0.04893 0.05240 Eigenvalues --- 0.05516 0.05645 0.05716 0.05846 0.07131 Eigenvalues --- 0.07243 0.07814 0.08506 0.09243 0.12545 Eigenvalues --- 0.14836 0.15728 0.15934 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16020 0.16053 0.16096 0.16168 0.16954 Eigenvalues --- 0.17455 0.19198 0.20328 0.21991 0.22072 Eigenvalues --- 0.22629 0.22748 0.23467 0.23897 0.24122 Eigenvalues --- 0.24225 0.24518 0.24631 0.24953 0.24987 Eigenvalues --- 0.25128 0.25134 0.25674 0.26042 0.27075 Eigenvalues --- 0.27986 0.28909 0.29290 0.29749 0.30935 Eigenvalues --- 0.31537 0.32805 0.33635 0.33929 0.34473 Eigenvalues --- 0.34560 0.34574 0.34697 0.34874 0.35225 Eigenvalues --- 0.35455 0.35477 0.35494 0.35525 0.35615 Eigenvalues --- 0.35660 0.35714 0.35890 0.36084 0.36253 Eigenvalues --- 0.36806 0.39542 0.39984 0.41888 0.42586 Eigenvalues --- 0.43040 0.43662 0.44782 0.45829 0.46339 Eigenvalues --- 0.46674 0.46950 0.47180 0.47542 0.47615 Eigenvalues --- 0.48074 0.48659 0.49255 0.50654 0.52629 Eigenvalues --- 0.52977 0.53448 0.55052 0.56721 0.60819 Eigenvalues --- 0.62735 0.65813 1.29923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.84819891D-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: 1.84297 -0.84297 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037939 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00003 0.00001 0.00004 3.29677 R2 3.24142 0.00000 -0.00001 -0.00000 -0.00001 3.24140 R3 2.55382 -0.00000 0.00000 0.00000 0.00001 2.55383 R4 2.53297 0.00000 -0.00001 0.00000 -0.00001 2.53297 R5 2.65966 0.00000 -0.00001 0.00000 -0.00001 2.65965 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00001 -0.00000 2.54934 R8 2.74179 0.00000 0.00000 0.00000 0.00001 2.74179 R9 2.53495 -0.00000 0.00000 0.00000 0.00000 2.53495 R10 2.44975 -0.00001 -0.00001 -0.00001 -0.00001 2.44974 R11 2.60905 0.00000 0.00002 0.00000 0.00002 2.60907 R12 2.49821 -0.00000 -0.00001 -0.00000 -0.00001 2.49820 R13 2.49983 -0.00000 -0.00000 -0.00001 -0.00001 2.49983 R14 2.56158 -0.00000 0.00001 0.00000 0.00001 2.56160 R15 2.18840 -0.00001 0.00000 -0.00000 0.00000 2.18840 R16 2.93962 -0.00001 0.00001 -0.00001 0.00001 2.93963 R17 2.92480 -0.00000 -0.00000 -0.00000 -0.00000 2.92479 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 2.84884 -0.00000 -0.00000 -0.00000 -0.00001 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06495 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05956 0.00000 -0.00000 0.00000 -0.00000 2.05956 R24 2.63361 -0.00001 -0.00001 -0.00001 -0.00001 2.63359 R25 2.63709 0.00000 0.00001 0.00001 0.00001 2.63710 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 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 2.61517 0.00000 0.00001 0.00000 0.00001 2.61518 R30 2.63072 0.00000 -0.00001 -0.00000 -0.00001 2.63071 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00001 -0.00000 -0.00001 2.58584 R33 2.78743 -0.00000 -0.00001 0.00000 -0.00000 2.78743 R34 2.62046 -0.00000 -0.00001 -0.00000 -0.00001 2.62045 R35 2.04597 -0.00000 -0.00000 -0.00000 -0.00000 2.04597 R36 2.61800 0.00000 0.00001 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 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00001 0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61873 -0.00000 0.00001 -0.00000 0.00001 2.61873 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 2.04760 0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64605 -0.00000 -0.00001 0.00000 -0.00001 2.64604 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 2.04884 R51 2.71731 0.00000 0.00000 0.00000 0.00000 2.71731 A1 1.56114 0.00000 -0.00001 -0.00000 -0.00001 1.56114 A2 1.87576 0.00000 -0.00000 -0.00000 -0.00000 1.87576 A3 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A4 1.91334 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26351 -0.00000 0.00001 0.00000 0.00002 2.26353 A6 1.95011 0.00000 0.00001 0.00000 0.00001 1.95012 A7 1.79326 -0.00000 0.00002 -0.00001 0.00001 1.79326 A8 1.79208 -0.00000 0.00002 -0.00001 0.00001 1.79208 A9 1.87174 -0.00000 -0.00002 0.00000 -0.00001 1.87172 A10 1.90133 0.00000 -0.00003 0.00002 -0.00001 1.90132 A11 1.92929 0.00000 -0.00001 0.00002 0.00002 1.92931 A12 1.92120 -0.00000 0.00001 -0.00002 -0.00002 1.92118 A13 1.91104 0.00000 0.00001 -0.00002 -0.00001 1.91103 A14 1.92843 -0.00000 0.00003 -0.00001 0.00002 1.92846 A15 1.94105 -0.00000 0.00000 0.00000 0.00000 1.94105 A16 1.94880 -0.00000 -0.00002 -0.00000 -0.00002 1.94878 A17 1.85775 0.00000 0.00000 -0.00001 -0.00000 1.85774 A18 1.92102 0.00000 -0.00000 0.00001 0.00000 1.92103 A19 1.91104 -0.00000 0.00001 -0.00000 0.00000 1.91105 A20 1.88195 -0.00000 0.00001 -0.00000 0.00001 1.88196 A21 1.92743 0.00001 0.00001 0.00001 0.00002 1.92745 A22 1.89920 -0.00000 -0.00001 0.00001 -0.00000 1.89920 A23 1.87774 -0.00000 0.00001 -0.00001 -0.00001 1.87773 A24 1.89408 0.00000 -0.00001 0.00001 -0.00001 1.89408 A25 1.95342 -0.00000 0.00002 -0.00001 0.00000 1.95342 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00001 1.91134 A27 2.13222 -0.00001 0.00003 -0.00001 0.00002 2.13224 A28 2.11551 0.00001 -0.00002 0.00001 -0.00001 2.11550 A29 2.03545 0.00000 -0.00001 -0.00000 -0.00001 2.03544 A30 1.91788 -0.00000 0.00001 0.00000 0.00001 1.91789 A31 1.92912 0.00000 0.00000 0.00000 0.00001 1.92913 A32 1.91861 0.00000 -0.00000 0.00000 -0.00000 1.91861 A33 1.90305 -0.00000 0.00000 -0.00000 -0.00000 1.90305 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00001 1.89916 A35 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98879 -0.00000 -0.00001 -0.00000 -0.00001 1.98878 A37 2.11385 -0.00000 0.00000 -0.00000 -0.00000 2.11385 A38 2.18055 0.00001 0.00000 0.00001 0.00001 2.18056 A39 2.07455 -0.00000 0.00001 -0.00001 -0.00000 2.07455 A40 2.04870 0.00000 -0.00002 0.00000 -0.00001 2.04869 A41 2.15990 0.00000 0.00001 0.00000 0.00001 2.15991 A42 2.12738 -0.00000 0.00000 -0.00000 0.00000 2.12738 A43 2.06346 0.00000 0.00001 0.00000 0.00001 2.06346 A44 2.09232 0.00000 -0.00001 -0.00000 -0.00001 2.09231 A45 2.00348 -0.00000 -0.00001 -0.00001 -0.00002 2.00346 A46 2.07642 -0.00000 -0.00001 -0.00000 -0.00001 2.07641 A47 2.20326 0.00000 0.00002 0.00001 0.00003 2.20329 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11468 -0.00000 0.00001 -0.00000 0.00000 2.11468 A50 2.12637 0.00000 -0.00001 0.00000 -0.00000 2.12637 A51 2.06687 -0.00000 0.00001 0.00000 0.00001 2.06688 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 0.00000 -0.00001 -0.00000 -0.00001 2.09166 A54 1.92503 0.00000 -0.00001 0.00001 -0.00001 1.92502 A55 2.13963 0.00000 -0.00001 -0.00000 -0.00001 2.13962 A56 2.21849 -0.00000 0.00003 -0.00000 0.00002 2.21852 A57 1.92123 -0.00000 0.00002 0.00000 0.00002 1.92126 A58 2.10967 0.00000 -0.00002 -0.00001 -0.00003 2.10964 A59 2.25223 0.00000 0.00001 0.00000 0.00001 2.25224 A60 2.06663 0.00000 0.00001 0.00000 0.00001 2.06665 A61 2.08192 -0.00000 -0.00000 -0.00000 -0.00000 2.08192 A62 2.13463 0.00000 -0.00001 -0.00000 -0.00001 2.13462 A63 2.11790 -0.00000 0.00002 -0.00000 0.00001 2.11791 A64 2.08538 0.00000 -0.00001 0.00000 -0.00000 2.08538 A65 2.07990 -0.00000 -0.00001 -0.00000 -0.00001 2.07989 A66 2.00088 0.00000 -0.00002 0.00001 -0.00001 2.00087 A67 2.12474 -0.00000 0.00001 -0.00000 0.00001 2.12475 A68 2.15755 -0.00000 0.00001 -0.00001 -0.00000 2.15755 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09987 0.00000 0.00000 0.00000 0.00001 2.09988 A71 2.07700 -0.00000 -0.00001 -0.00000 -0.00001 2.07698 A72 2.10571 0.00000 0.00001 0.00000 0.00001 2.10571 A73 2.07696 0.00000 -0.00001 0.00000 -0.00001 2.07695 A74 2.10051 -0.00000 0.00001 -0.00000 0.00000 2.10051 A75 2.08682 0.00000 0.00000 0.00000 0.00000 2.08682 A76 2.10251 -0.00000 0.00000 -0.00000 -0.00000 2.10251 A77 2.09384 -0.00000 -0.00000 0.00000 -0.00000 2.09384 A78 2.08716 0.00000 -0.00000 -0.00000 -0.00000 2.08716 A79 2.10317 -0.00000 0.00001 0.00000 0.00001 2.10318 A80 2.09285 -0.00000 -0.00001 0.00000 -0.00001 2.09285 A81 2.10051 -0.00000 -0.00000 0.00000 -0.00000 2.10051 A82 2.09098 0.00000 -0.00000 0.00000 -0.00000 2.09098 A83 2.09169 -0.00000 0.00001 -0.00000 0.00001 2.09169 A84 3.14177 -0.00000 0.00001 -0.00001 -0.00001 3.14176 A85 3.14189 -0.00002 0.00037 -0.00081 -0.00045 3.14145 D1 0.00620 0.00000 -0.00001 0.00002 0.00001 0.00621 D2 -3.13836 0.00000 0.00003 -0.00001 0.00002 -3.13834 D3 -0.00612 -0.00000 -0.00000 -0.00001 -0.00002 -0.00614 D4 3.12646 0.00000 0.00004 0.00002 0.00006 3.12652 D5 -2.90051 0.00000 -0.00007 0.00001 -0.00006 -2.90057 D6 -0.82165 0.00000 -0.00008 -0.00000 -0.00009 -0.82173 D7 1.30044 0.00000 -0.00007 0.00001 -0.00005 1.30039 D8 3.02883 0.00000 0.00003 0.00008 0.00011 3.02894 D9 0.01402 0.00000 -0.00009 0.00005 -0.00004 0.01398 D10 -1.01975 -0.00000 0.00008 -0.00001 0.00006 -1.01969 D11 1.05753 0.00000 0.00006 0.00001 0.00007 1.05759 D12 3.12689 -0.00000 0.00005 0.00000 0.00005 3.12694 D13 1.96645 -0.00000 0.00022 0.00002 0.00025 1.96669 D14 -2.23946 0.00000 0.00020 0.00005 0.00025 -2.23921 D15 -0.17010 0.00000 0.00019 0.00004 0.00024 -0.16986 D16 -0.01984 -0.00000 0.00009 -0.00004 0.00005 -0.01979 D17 3.12898 -0.00000 0.00003 -0.00002 0.00001 3.12898 D18 -3.01893 -0.00000 -0.00004 -0.00008 -0.00011 -3.01905 D19 0.12988 -0.00000 -0.00011 -0.00005 -0.00016 0.12972 D20 -0.00437 -0.00000 0.00002 -0.00002 -0.00000 -0.00437 D21 3.14033 0.00000 -0.00002 0.00001 -0.00001 3.14032 D22 -0.00056 0.00000 -0.00002 0.00001 -0.00001 -0.00057 D23 -3.13479 -0.00000 -0.00002 -0.00001 -0.00003 -3.13482 D24 -0.00406 -0.00000 0.00005 -0.00004 0.00002 -0.00404 D25 3.13230 0.00000 0.00003 -0.00001 0.00003 3.13232 D26 0.01602 -0.00000 -0.00006 0.00002 -0.00004 0.01598 D27 -3.13321 0.00000 0.00001 -0.00000 0.00001 -3.13320 D28 -0.00733 0.00000 0.00000 0.00001 0.00001 -0.00732 D29 3.13961 -0.00000 0.00002 -0.00002 0.00000 3.13962 D30 -0.92896 -0.00000 0.00000 -0.00001 -0.00001 -0.92896 D31 1.22437 0.00000 -0.00001 -0.00000 -0.00001 1.22436 D32 -3.00930 0.00000 -0.00001 -0.00001 -0.00002 -3.00931 D33 -2.99499 -0.00000 0.00004 -0.00003 0.00001 -2.99498 D34 -0.84166 -0.00000 0.00002 -0.00002 0.00001 -0.84165 D35 1.20785 -0.00000 0.00003 -0.00002 0.00001 1.20786 D36 1.16497 0.00000 -0.00001 0.00001 -0.00000 1.16497 D37 -2.96489 0.00000 -0.00002 0.00002 -0.00000 -2.96490 D38 -0.91538 0.00000 -0.00002 0.00001 -0.00001 -0.91538 D39 1.29063 0.00000 0.00003 0.00000 0.00003 1.29066 D40 -0.78975 0.00000 0.00005 -0.00002 0.00003 -0.78973 D41 -2.90103 0.00000 0.00005 -0.00002 0.00003 -2.90100 D42 -2.94482 0.00000 0.00000 0.00000 0.00000 -2.94482 D43 1.25798 -0.00000 0.00002 -0.00002 -0.00000 1.25798 D44 -0.85330 0.00000 0.00002 -0.00002 0.00001 -0.85329 D45 -0.83198 -0.00000 0.00004 -0.00004 -0.00000 -0.83198 D46 -2.91236 -0.00000 0.00005 -0.00006 -0.00001 -2.91237 D47 1.25955 -0.00000 0.00006 -0.00006 0.00000 1.25955 D48 -3.04255 -0.00000 0.00007 -0.00006 0.00002 -3.04253 D49 0.10033 -0.00000 0.00009 -0.00005 0.00004 0.10038 D50 1.18232 -0.00000 0.00009 -0.00006 0.00003 1.18235 D51 -1.95798 -0.00000 0.00011 -0.00006 0.00005 -1.95793 D52 -0.93655 0.00000 0.00006 -0.00002 0.00004 -0.93651 D53 2.20633 0.00000 0.00008 -0.00001 0.00006 2.20640 D54 1.10604 -0.00000 -0.00007 -0.00000 -0.00008 1.10596 D55 -0.99512 0.00000 -0.00008 -0.00000 -0.00009 -0.99521 D56 -3.08744 -0.00000 -0.00008 -0.00000 -0.00008 -3.08752 D57 -1.06309 -0.00000 -0.00005 -0.00001 -0.00006 -1.06315 D58 3.11894 0.00000 -0.00006 -0.00001 -0.00007 3.11887 D59 1.02662 0.00000 -0.00006 -0.00001 -0.00007 1.02655 D60 -3.12895 -0.00000 -0.00007 -0.00001 -0.00008 -3.12903 D61 1.05308 0.00000 -0.00007 -0.00001 -0.00009 1.05299 D62 -1.03923 0.00000 -0.00007 -0.00001 -0.00008 -1.03932 D63 1.86183 0.00000 -0.00007 -0.00000 -0.00007 1.86176 D64 -1.28308 -0.00000 -0.00002 -0.00004 -0.00006 -1.28314 D65 -2.25672 0.00000 -0.00008 0.00000 -0.00007 -2.25679 D66 0.88156 -0.00000 -0.00004 -0.00003 -0.00007 0.88150 D67 -0.17305 0.00000 -0.00007 0.00001 -0.00006 -0.17311 D68 2.96523 -0.00000 -0.00003 -0.00003 -0.00005 2.96518 D69 0.00763 -0.00000 0.00002 -0.00001 0.00001 0.00764 D70 3.14048 -0.00000 0.00001 0.00000 0.00001 3.14048 D71 -3.13519 0.00000 -0.00000 -0.00001 -0.00002 -3.13521 D72 -0.00235 -0.00000 -0.00001 -0.00001 -0.00002 -0.00237 D73 3.14043 0.00000 -0.00001 -0.00000 -0.00002 3.14042 D74 0.00763 0.00000 -0.00000 -0.00001 -0.00001 0.00762 D75 0.00006 -0.00000 0.00000 0.00000 0.00001 0.00007 D76 -3.13274 -0.00000 0.00001 -0.00000 0.00001 -3.13273 D77 3.13597 -0.00000 0.00000 0.00001 0.00001 3.13598 D78 -0.00400 -0.00000 0.00000 0.00001 0.00001 -0.00399 D79 0.00301 0.00000 0.00001 0.00000 0.00001 0.00302 D80 -3.13696 0.00000 0.00001 -0.00000 0.00001 -3.13695 D81 0.00138 0.00000 0.00000 0.00000 0.00000 0.00139 D82 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13404 0.00000 -0.00001 0.00001 -0.00000 3.13404 D84 -0.00701 -0.00000 -0.00001 0.00000 -0.00000 -0.00702 D85 0.00518 0.00000 0.00001 0.00001 0.00002 0.00520 D86 -3.12646 -0.00000 -0.00003 -0.00003 -0.00006 -3.12653 D87 3.13878 0.00000 0.00001 0.00003 0.00004 3.13883 D88 0.00714 -0.00000 -0.00003 -0.00001 -0.00004 0.00710 D89 -2.95545 -0.00000 -0.00038 -0.00019 -0.00057 -2.95602 D90 0.18621 -0.00000 -0.00037 -0.00019 -0.00056 0.18565 D91 0.19444 -0.00000 -0.00038 -0.00022 -0.00060 0.19383 D92 -2.94710 -0.00000 -0.00037 -0.00021 -0.00059 -2.94768 D93 3.14104 -0.00000 0.00001 -0.00001 0.00001 3.14105 D94 -0.00141 0.00000 -0.00000 0.00000 -0.00000 -0.00141 D95 -0.00219 -0.00000 0.00001 -0.00000 0.00001 -0.00218 D96 3.13855 0.00000 -0.00001 0.00001 0.00000 3.13855 D97 3.14004 -0.00000 -0.00002 0.00000 -0.00002 3.14003 D98 -0.00069 -0.00000 -0.00000 -0.00001 -0.00001 -0.00070 D99 -0.00207 0.00000 -0.00002 0.00001 -0.00001 -0.00209 D100 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D101 -3.13342 0.00000 -0.00001 -0.00000 -0.00001 -3.13343 D102 0.02124 -0.00000 -0.00004 -0.00002 -0.00005 0.02119 D103 0.00811 -0.00000 -0.00002 -0.00001 -0.00003 0.00809 D104 -3.12041 -0.00000 -0.00005 -0.00002 -0.00007 -3.12048 D105 3.13514 -0.00000 0.00000 0.00000 0.00001 3.13515 D106 -0.00357 -0.00000 0.00001 0.00000 0.00001 -0.00356 D107 -0.00639 0.00000 0.00001 0.00001 0.00002 -0.00637 D108 3.13808 0.00000 0.00002 0.00001 0.00002 3.13811 D109 -0.00447 -0.00000 0.00001 -0.00000 0.00001 -0.00446 D110 -3.13945 0.00000 -0.00000 0.00000 -0.00000 -3.13945 D111 3.12423 0.00000 0.00004 0.00001 0.00005 3.12428 D112 -0.01075 0.00000 0.00002 0.00001 0.00004 -0.01072 D113 0.00107 0.00000 -0.00000 0.00001 0.00000 0.00107 D114 -3.13880 -0.00000 -0.00000 -0.00000 -0.00001 -3.13881 D115 3.13974 0.00000 -0.00001 0.00001 -0.00000 3.13973 D116 -0.00013 -0.00000 -0.00001 -0.00000 -0.00001 -0.00015 D117 -0.00097 0.00000 -0.00000 0.00001 0.00001 -0.00096 D118 -3.13940 0.00000 -0.00002 0.00003 0.00001 -3.13940 D119 3.13404 0.00000 0.00001 0.00001 0.00003 3.13407 D120 -0.00439 0.00000 -0.00000 0.00002 0.00002 -0.00437 D121 0.00267 -0.00000 -0.00000 -0.00002 -0.00002 0.00265 D122 3.14109 -0.00000 0.00002 -0.00003 -0.00001 3.14108 D123 -3.14064 -0.00000 -0.00000 -0.00001 -0.00001 -3.14065 D124 -0.00221 -0.00000 0.00002 -0.00002 -0.00000 -0.00221 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002485 0.000006 NO RMS Displacement 0.000379 0.000004 NO Predicted change in Energy=-7.067030D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757942 -1.550050 2.613328 2 9 0 -3.555768 -0.924011 1.740399 3 9 0 -6.938525 -0.987034 -1.491781 4 8 0 -0.783373 0.306931 -1.221566 5 7 0 -2.204031 2.004728 0.784559 6 7 0 1.569239 -1.036951 0.238755 7 7 0 -1.995101 2.742510 -0.325386 8 7 0 -3.830047 3.466276 0.764834 9 7 0 8.696841 0.780154 -1.731418 10 6 0 -1.506673 -0.179401 -0.116502 11 6 0 -0.867552 -1.537742 0.291270 12 6 0 -1.387883 0.834224 1.047085 13 6 0 -2.976206 -0.397497 -0.489794 14 6 0 -0.783493 -2.491154 -0.903357 15 6 0 0.498764 -1.349324 0.899828 16 6 0 -3.934716 -0.764242 0.453064 17 6 0 -3.420031 -0.237799 -1.803157 18 6 0 2.669178 -0.932522 1.066678 19 6 0 -5.270086 -0.968447 0.152651 20 6 0 -4.751726 -0.433694 -2.158386 21 6 0 -3.306774 2.438721 1.413103 22 6 0 2.416315 -1.173231 2.389762 23 6 0 -5.651654 -0.795748 -1.169269 24 6 0 3.973959 -0.574169 0.479412 25 6 0 -2.993971 3.607871 -0.292716 26 6 0 5.158295 -0.667511 1.222693 27 6 0 4.034166 -0.131013 -0.848138 28 6 0 6.375557 -0.318053 0.660090 29 6 0 5.246966 0.219453 -1.422125 30 6 0 6.421016 0.127596 -0.666544 31 6 0 7.681674 0.488958 -1.256316 32 1 0 -1.519456 -1.969218 1.057996 33 1 0 -0.343580 1.144537 1.131894 34 1 0 -1.718886 0.407582 1.993784 35 1 0 -0.125311 -2.073314 -1.665833 36 1 0 -1.773579 -2.651218 -1.336166 37 1 0 -0.383385 -3.455299 -0.582666 38 1 0 -1.026766 1.241665 -1.341725 39 1 0 -2.694719 0.038964 -2.559198 40 1 0 -5.980459 -1.248839 0.920079 41 1 0 -5.093142 -0.310740 -3.178998 42 1 0 -3.674633 1.985814 2.323331 43 1 0 3.095635 -1.142629 3.228704 44 1 0 -3.115670 4.364495 -1.054426 45 1 0 5.135671 -1.026922 2.245657 46 1 0 3.117176 -0.062991 -1.421350 47 1 0 7.289892 -0.393490 1.237641 48 1 0 5.290510 0.564591 -2.449001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445450 0.000000 3 F 8.740967 4.679102 0.000000 4 O 4.531053 4.239649 6.295495 0.000000 5 N 4.975352 3.364273 6.045477 2.987527 0.000000 6 N 2.561263 5.341665 8.682125 3.077879 4.877220 7 N 5.885691 4.488487 6.301381 2.864170 1.349055 8 N 7.044864 4.505727 5.881063 4.817621 2.186422 9 N 9.345201 12.848506 15.736741 9.505700 11.254275 10 C 3.802516 2.863794 5.661155 1.407426 2.463460 11 C 2.834491 3.114987 6.351319 2.387168 3.818193 12 C 3.569656 2.876074 6.369650 2.406293 1.450895 13 C 4.990151 2.363656 4.129346 2.416656 2.826820 14 C 3.953324 4.138948 6.363414 2.816120 5.007988 15 C 1.744577 4.162533 7.820761 2.981168 4.309066 16 C 5.225444 1.351428 3.585377 3.725958 3.282126 17 C 6.219549 3.611938 3.610832 2.754441 3.633711 18 C 2.535012 6.261303 9.942667 4.323472 5.696945 19 C 6.536843 2.337051 2.342688 4.862680 4.317380 20 C 7.373734 4.107463 2.352156 4.144151 4.593210 21 C 5.820030 3.387785 5.776137 4.225348 1.341440 22 C 1.715277 6.012451 10.129861 5.046838 5.832984 23 C 7.480637 3.588224 1.340389 4.991873 4.852444 24 C 3.981043 7.642595 11.096772 5.128535 6.701595 25 C 7.009001 4.998712 6.173362 4.079916 2.086766 26 C 4.698494 8.733195 12.401754 6.498257 7.844530 27 C 4.972832 8.058317 11.024835 4.851796 6.792804 28 C 6.073760 10.008270 13.503438 7.428425 8.889326 29 C 6.290259 9.423226 12.245271 6.034307 7.973331 30 C 6.755921 10.316757 13.431335 7.227962 8.945432 31 C 8.189614 11.715669 14.696402 8.467075 10.207345 32 H 2.789498 2.388451 6.068967 3.304402 4.041739 33 H 3.266313 3.868762 7.410840 2.536489 2.078905 34 H 3.217272 2.282866 6.429521 3.350192 2.061180 35 H 4.400586 4.969039 6.901462 2.509180 5.191909 36 H 4.818679 3.952808 5.428663 3.121584 5.134257 37 H 3.891912 4.676330 7.063191 3.836998 5.915737 38 H 5.159583 4.537124 6.319692 0.973348 2.547410 39 H 6.418789 4.489461 4.494657 2.348256 3.909695 40 H 6.954413 2.580225 2.608352 5.832389 4.986529 41 H 8.325990 5.190384 2.590272 4.773591 5.423849 42 H 5.677513 2.970021 5.834886 4.872815 2.128579 43 H 2.451426 6.819385 11.090155 6.078884 6.630698 44 H 7.964869 5.997752 6.591233 4.683094 3.127531 45 H 4.424179 8.706721 12.639471 6.988267 8.074461 46 H 4.904688 7.434124 10.098314 3.923142 6.120191 47 H 6.774697 10.870260 14.499996 8.468524 9.802617 48 H 7.116393 9.900689 12.364186 6.202019 8.288428 6 7 8 9 10 6 N 0.000000 7 N 5.225619 0.000000 8 N 7.050397 2.253762 0.000000 9 N 7.614864 10.961085 13.052565 0.000000 10 C 3.212917 2.969808 4.412004 10.374988 0.000000 11 C 2.488273 4.469025 5.834452 10.046966 1.555584 12 C 3.591554 2.427745 3.601601 10.460623 1.547734 13 C 4.647661 3.293818 4.151129 11.797818 1.531809 14 C 2.992403 5.403081 6.896037 10.062994 2.546828 15 C 1.296345 4.946070 6.476637 8.869419 2.534447 16 C 5.514873 4.082327 4.243282 12.911752 2.561609 17 C 5.449849 3.618905 4.525800 12.159767 2.551304 18 C 1.380662 6.099115 7.853691 6.862603 4.405092 19 C 6.840210 4.972448 4.702685 14.201492 3.854649 20 C 6.787106 4.587716 4.960290 13.509984 3.842438 21 C 6.102040 2.198890 1.322852 12.519010 3.526276 22 C 2.315803 6.493508 7.948740 7.761755 4.760136 23 C 7.360842 5.157691 5.022335 14.445718 4.320772 24 C 2.460642 6.875881 8.792564 5.387724 5.527050 25 C 6.532971 1.321990 1.355538 12.113667 4.072657 26 C 3.739778 8.074396 9.903945 4.831543 6.815679 27 C 2.842169 6.699438 8.797046 4.832281 5.589144 28 C 4.878015 8.966946 10.885149 3.509092 7.921607 29 C 4.226435 7.747012 9.885182 3.508800 6.890238 30 C 5.071043 8.819592 10.875658 2.595990 7.952675 31 C 6.474990 9.979234 12.061062 1.158050 9.282866 32 H 3.328710 4.933595 5.913490 10.941325 2.140807 33 H 3.035698 2.721158 4.204837 9.490023 2.159650 34 H 3.997320 3.302534 3.914451 11.068121 2.200657 35 H 2.751909 5.337141 7.093678 9.272375 2.809892 36 H 4.032452 5.492089 6.787267 11.025436 2.769241 37 H 3.214947 6.409107 7.848785 10.085098 3.494365 38 H 3.798585 2.055032 4.152695 9.742350 1.936727 39 H 5.212242 3.576107 4.907609 11.445619 2.725050 40 H 7.583340 5.776255 5.184658 15.052255 4.715184 41 H 7.523014 5.202239 5.604914 13.908601 4.717933 42 H 6.401621 3.226316 2.155188 13.074707 3.916758 43 H 3.358697 7.324032 8.676274 7.724857 5.770567 44 H 7.266107 2.101906 2.151009 12.362897 4.910760 45 H 4.092333 8.465624 10.137345 5.636007 7.100621 46 H 2.469951 5.933579 8.093148 5.651521 4.805847 47 H 5.842746 9.924145 11.780254 3.488876 8.902758 48 H 4.861772 7.895138 10.096191 3.487762 7.224664 11 12 13 14 15 11 C 0.000000 12 C 2.543270 0.000000 13 C 2.521238 2.530198 0.000000 14 C 1.530749 3.902262 3.059808 0.000000 15 C 1.507536 2.889464 3.861663 2.489866 0.000000 16 C 3.167329 3.065015 1.393638 3.840874 4.494181 17 C 3.548467 3.660975 1.395495 3.583096 4.888616 18 C 3.670968 4.425100 5.880409 4.269813 2.216361 19 C 4.441353 4.372773 2.449614 4.854206 5.829492 20 C 4.722980 4.816441 2.436798 4.642749 6.144811 21 C 4.797976 2.527949 3.431388 6.003050 5.393965 22 C 3.914119 4.506060 6.162215 4.777062 2.434731 23 C 5.056813 5.074325 2.788962 5.161793 6.512699 24 C 4.940051 5.572716 7.019641 5.312271 3.585330 25 C 5.598216 3.473860 4.010252 6.515919 6.180221 26 C 6.159195 6.718518 8.317188 6.568911 4.720205 27 C 5.225321 5.824274 7.024581 5.364993 4.127800 28 C 7.354339 7.858021 9.422527 7.643214 5.971406 29 C 6.588687 7.106065 8.298821 6.631964 5.513433 30 C 7.537505 8.025880 9.413541 7.669347 6.301419 31 C 8.921424 9.363852 10.722116 8.981353 7.721557 32 H 1.094997 2.806549 2.643498 2.158927 2.117191 33 H 2.859338 1.092728 3.455207 4.189752 2.642488 34 H 2.721692 1.089874 2.897786 4.203696 3.033386 35 H 2.160558 4.172264 3.509848 1.090487 2.737927 36 H 2.170083 4.239924 2.691081 1.092344 3.443565 37 H 2.162223 4.697351 4.010174 1.092018 2.722335 38 H 3.227556 2.450067 2.685694 3.766336 3.750336 39 H 3.734930 3.917338 2.133580 3.577162 4.908211 40 H 5.159523 5.044506 3.426086 5.645948 6.480034 41 H 5.603918 5.735823 3.423560 5.339085 6.998921 42 H 4.942107 2.860802 3.752552 6.230044 5.528720 43 H 4.948888 5.363706 7.158890 5.825812 3.494299 44 H 6.457656 4.456951 4.797376 7.243051 7.037824 45 H 6.333976 6.888918 8.583788 6.862708 4.839019 46 H 4.581050 5.214760 6.173249 4.623798 3.728083 47 H 8.291491 8.766263 10.410419 8.611830 6.866379 48 H 7.060497 7.542960 8.550011 6.972811 6.151305 16 17 18 19 20 16 C 0.000000 17 C 2.373305 0.000000 18 C 6.634474 6.767352 0.000000 19 C 1.383894 2.789576 7.991786 0.000000 20 C 2.756165 1.392112 8.106768 2.428075 0.000000 21 C 3.402199 4.185800 6.870028 4.129423 4.805642 22 C 6.652343 7.246967 1.368368 8.007957 8.521349 23 C 2.362379 2.386056 8.617099 1.386683 1.385390 24 C 7.911002 7.745602 1.475043 9.258218 9.116759 25 C 4.533934 4.153569 7.384739 5.130471 4.785883 26 C 9.126036 9.106486 2.508042 10.487454 10.473532 27 C 8.099209 7.515884 2.484378 9.395317 8.888209 28 C 10.321999 10.100869 3.778906 11.674824 11.479269 29 C 9.422700 8.687410 3.763799 10.700440 10.047016 30 C 10.454190 9.913204 4.266639 11.770908 11.285868 31 C 11.808176 11.138899 5.704562 13.109436 12.500179 32 H 2.766115 3.846582 4.315027 3.986029 4.811499 33 H 4.123167 4.471009 3.659937 5.449227 5.722631 34 H 2.942259 4.210364 4.680866 4.230159 5.210219 35 H 4.551369 3.774010 4.071510 5.567435 4.933019 36 H 3.381203 2.958627 5.335322 4.156183 3.803001 37 H 4.574546 4.589457 4.289858 5.532176 5.540342 38 H 3.962462 2.851219 4.918078 5.012337 4.165224 39 H 3.355065 1.083639 6.546919 3.873179 2.148333 40 H 2.153602 3.872210 8.656660 1.082680 3.413385 41 H 3.839205 2.167386 8.869385 3.400554 1.083204 42 H 3.335918 4.694378 7.095054 3.998123 5.205760 43 H 7.567905 8.282043 2.213677 8.915029 9.544863 44 H 5.408078 4.672723 8.125388 5.876973 5.188258 45 H 9.249557 9.498191 2.735414 10.614324 10.840117 46 H 7.330373 6.550680 2.673401 8.581579 7.912033 47 H 11.258101 11.134322 4.655189 12.619859 12.511402 48 H 9.761792 8.771229 4.633868 10.983851 10.095917 21 22 23 24 25 21 C 0.000000 22 C 6.837676 0.000000 23 C 4.756984 8.826172 0.000000 24 C 7.934630 2.536645 9.768299 0.000000 25 C 2.091548 7.702326 5.217612 8.163191 0.000000 26 C 9.018998 3.022624 11.072168 1.401367 9.329244 27 C 8.099762 3.766651 9.713912 1.400858 7.980129 28 C 10.095264 4.404395 12.174914 2.421965 10.203371 29 C 9.280632 4.947993 10.948721 2.422029 8.981647 30 C 10.212548 5.202960 12.118360 2.791734 10.044603 31 C 11.474902 6.616704 13.395361 4.229674 11.163582 32 H 4.769752 4.230542 4.838678 5.697238 5.924739 33 H 3.245691 3.817238 6.102106 4.692636 3.888714 34 H 2.642745 4.444734 5.188407 5.972072 4.134703 35 H 6.321394 4.870099 5.693787 4.863489 6.510800 36 H 5.984701 5.798466 4.302335 6.375316 6.461759 37 H 6.875229 4.677765 5.930595 5.330607 7.535754 38 H 3.771002 5.622324 5.056716 5.623259 3.251038 39 H 4.681092 7.216945 3.372256 7.353934 4.238348 40 H 4.581459 8.524758 2.163049 9.986982 5.829031 41 H 5.642521 9.388660 2.141536 9.780883 5.300250 42 H 1.081184 6.861751 4.883027 8.273724 3.152470 43 H 7.557335 1.079924 9.796813 2.941634 8.488283 44 H 3.135893 8.551708 5.750870 8.775301 1.080506 45 H 9.163989 2.727099 11.317311 2.161985 9.696170 46 H 7.453847 4.030933 8.803003 2.146690 7.217698 47 H 10.970029 5.068248 13.169610 3.406313 11.140499 48 H 9.609449 5.890217 11.100414 3.406711 9.085359 26 27 28 29 30 26 C 0.000000 27 C 2.416576 0.000000 28 C 1.385774 2.791388 0.000000 29 C 2.790990 1.386784 2.428630 0.000000 30 C 2.407463 2.407677 1.400224 1.399190 0.000000 31 C 3.721606 3.722270 2.455569 2.455184 1.437940 32 H 6.805433 6.152646 8.075636 7.531650 8.391767 33 H 5.793306 4.971138 6.892646 6.215545 7.073070 34 H 7.003287 6.439271 8.235612 7.760601 8.568183 35 H 6.183555 4.662875 7.124053 5.846156 6.978322 36 H 7.650734 6.349765 8.708451 7.585262 8.678802 37 H 6.460751 5.534990 7.554472 6.775644 7.690517 38 H 6.962483 5.266963 7.825239 6.356972 7.560852 39 H 8.744805 6.945106 9.631260 8.024704 9.310565 40 H 11.158017 10.230779 12.393752 11.562736 12.578097 41 H 11.162174 9.421940 12.094201 10.501693 11.793236 42 H 9.288280 8.600276 10.444160 9.835822 10.691794 43 H 2.916228 4.304051 4.246834 5.302236 5.276798 44 H 9.948108 8.448213 10.721437 9.340785 10.442708 45 H 1.084501 3.404047 2.133972 3.875366 3.386139 46 H 3.394492 1.083544 3.874854 2.148437 3.394321 47 H 2.149190 3.875451 1.084097 3.409340 2.156942 48 H 3.875163 2.150587 3.409227 1.084200 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800993 0.000000 33 H 8.398693 3.329206 0.000000 34 H 9.946875 2.562157 1.782533 0.000000 35 H 8.226905 3.061653 4.269600 4.699694 0.000000 36 H 9.963378 2.502342 4.748049 4.521926 1.777482 37 H 9.003119 2.488145 4.909154 4.831512 1.774749 38 H 8.741327 4.038709 2.568067 3.507185 3.450616 39 H 10.467546 4.300945 4.513790 4.670950 3.444078 40 H 13.943117 4.520898 6.127603 4.696549 6.453639 41 H 12.943422 5.785664 6.577230 6.217657 5.484130 42 H 12.000840 4.678476 3.636369 2.534633 6.707282 43 H 6.618855 5.166651 4.632056 5.206515 5.932719 44 H 11.473587 6.864848 4.778347 5.186496 7.124707 45 H 4.587357 6.825626 5.998158 7.007581 6.638721 46 H 4.600709 5.592783 4.466992 5.939030 3.822943 47 H 2.674328 8.950966 7.787594 9.075878 8.138624 48 H 2.673179 8.068138 6.700904 8.300279 6.074785 36 37 38 39 40 36 H 0.000000 37 H 1.773963 0.000000 38 H 3.963874 4.801205 0.000000 39 H 3.095381 4.632365 2.389727 0.000000 40 H 4.975454 6.201124 5.988108 4.955794 0.000000 41 H 4.460198 6.229847 4.724505 2.501776 4.297649 42 H 6.205481 6.991626 4.582313 5.346920 4.212948 43 H 6.842743 5.654960 6.600596 8.271890 9.365709 44 H 7.148483 8.296813 3.768040 4.599104 6.604180 45 H 7.950190 6.660061 7.482742 9.248661 11.197086 46 H 5.534046 4.946218 4.345196 5.923109 9.468659 47 H 9.688567 8.459751 8.859665 10.690905 13.301680 48 H 7.840994 7.199709 6.449222 8.003268 11.902687 41 42 43 44 45 41 H 0.000000 42 H 6.128781 0.000000 43 H 10.431048 7.512881 0.000000 44 H 5.502910 4.168909 9.340981 0.000000 45 H 11.600363 9.311502 2.267491 10.394352 0.000000 46 H 8.400002 8.021777 4.773792 7.654126 4.295396 47 H 13.147361 11.272117 4.702907 11.669092 2.461301 48 H 10.446020 10.255185 6.322057 9.329951 4.959506 46 47 48 46 H 0.000000 47 H 4.958933 0.000000 48 H 2.484613 4.301950 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894027 0.0617385 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 3107.6645204362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= -0.000012 0.000001 0.000003 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 5.14D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1310 824. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240011 A.U. after 6 cycles NFock= 6 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 -0.000004107 -0.000003917 -0.000010254 2 9 0.000003553 -0.000001326 -0.000002625 3 9 -0.000006153 -0.000000297 -0.000000875 4 8 -0.000001955 -0.000000250 -0.000008401 5 7 -0.000003695 0.000003575 0.000007510 6 7 0.000001917 -0.000002050 0.000005015 7 7 0.000003494 -0.000005573 -0.000001078 8 7 0.000000049 0.000003847 0.000004899 9 7 -0.000005801 -0.000005666 0.000001377 10 6 0.000007012 -0.000003476 0.000004902 11 6 0.000000081 0.000010533 0.000001080 12 6 0.000002008 -0.000001639 -0.000001996 13 6 -0.000007024 -0.000000703 -0.000003630 14 6 0.000000197 -0.000002386 -0.000003095 15 6 0.000005195 0.000001122 0.000001547 16 6 0.000005529 -0.000000316 0.000008399 17 6 0.000001860 0.000002277 0.000001982 18 6 -0.000005359 0.000001554 -0.000004808 19 6 -0.000005986 -0.000000335 -0.000007413 20 6 -0.000006011 0.000000524 -0.000001394 21 6 0.000005580 -0.000004785 -0.000007346 22 6 0.000003795 -0.000005201 0.000001912 23 6 0.000009973 0.000003955 0.000005004 24 6 0.000001393 -0.000001375 -0.000001496 25 6 -0.000005201 -0.000003311 0.000017214 26 6 0.000004351 0.000002687 -0.000005384 27 6 -0.000000266 0.000002298 -0.000004062 28 6 -0.000008435 -0.000003496 -0.000000222 29 6 0.000001161 -0.000000270 0.000002676 30 6 0.000000604 -0.000003655 -0.000003203 31 6 0.000005154 0.000017626 -0.000004967 32 1 -0.000001028 -0.000003827 0.000001426 33 1 -0.000000106 -0.000001626 0.000003281 34 1 -0.000003039 -0.000004852 0.000002062 35 1 -0.000000390 0.000002273 -0.000002113 36 1 -0.000001032 0.000001608 -0.000003476 37 1 -0.000000598 0.000000497 -0.000005082 38 1 0.000002720 0.000003797 0.000003464 39 1 -0.000000452 0.000003118 0.000002007 40 1 0.000002331 -0.000001877 0.000002116 41 1 -0.000000080 0.000003944 0.000001029 42 1 -0.000002699 -0.000001847 0.000002719 43 1 0.000001835 -0.000003807 -0.000002256 44 1 -0.000001667 0.000001088 0.000007401 45 1 0.000001028 -0.000002946 0.000000396 46 1 0.000000734 0.000002287 -0.000001664 47 1 0.000001072 -0.000001519 -0.000000426 48 1 -0.000001541 0.000003719 -0.000002155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017626 RMS 0.000004316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013095 RMS 0.000002519 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -4.83D-09 DEPred=-7.07D-09 R= 6.83D-01 Trust test= 6.83D-01 RLast= 1.40D-03 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00136 0.00358 0.00470 0.00566 0.00741 Eigenvalues --- 0.00925 0.01010 0.01326 0.01373 0.01520 Eigenvalues --- 0.01710 0.01758 0.01794 0.02027 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 0.02569 0.02790 Eigenvalues --- 0.03485 0.04068 0.04891 0.05103 0.05473 Eigenvalues --- 0.05646 0.05714 0.05827 0.06492 0.06976 Eigenvalues --- 0.07360 0.07847 0.08475 0.09240 0.12476 Eigenvalues --- 0.14767 0.15781 0.15943 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16023 0.16048 0.16115 0.16385 0.17047 Eigenvalues --- 0.17340 0.19255 0.20263 0.21984 0.22338 Eigenvalues --- 0.22694 0.23218 0.23471 0.23969 0.24100 Eigenvalues --- 0.24254 0.24476 0.24722 0.24917 0.24999 Eigenvalues --- 0.25054 0.25202 0.25749 0.26030 0.26920 Eigenvalues --- 0.28106 0.29240 0.29340 0.30084 0.31026 Eigenvalues --- 0.31593 0.32881 0.33813 0.34056 0.34487 Eigenvalues --- 0.34563 0.34591 0.34774 0.34883 0.35235 Eigenvalues --- 0.35445 0.35479 0.35513 0.35545 0.35615 Eigenvalues --- 0.35692 0.35862 0.35908 0.36119 0.36377 Eigenvalues --- 0.37630 0.39281 0.39830 0.41889 0.42596 Eigenvalues --- 0.43018 0.43692 0.45167 0.45861 0.46671 Eigenvalues --- 0.46683 0.46913 0.47211 0.47538 0.47598 Eigenvalues --- 0.48037 0.49158 0.49257 0.51046 0.52751 Eigenvalues --- 0.53071 0.53951 0.56070 0.56694 0.61233 Eigenvalues --- 0.63477 0.65693 1.30346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.95865452D-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: 1.31206 -0.31206 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017415 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 3.29677 -0.00001 0.00001 -0.00000 0.00001 3.29678 R2 3.24140 0.00000 -0.00000 -0.00000 -0.00000 3.24140 R3 2.55383 -0.00000 0.00000 -0.00000 0.00000 2.55383 R4 2.53297 0.00001 -0.00000 0.00001 0.00001 2.53297 R5 2.65965 0.00001 -0.00000 0.00000 -0.00000 2.65965 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 -0.00000 -0.00000 -0.00000 -0.00000 2.54934 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74180 R9 2.53495 -0.00000 0.00000 -0.00000 -0.00000 2.53495 R10 2.44974 -0.00000 -0.00000 -0.00001 -0.00001 2.44973 R11 2.60907 -0.00001 0.00001 0.00000 0.00001 2.60908 R12 2.49820 0.00000 -0.00000 0.00000 -0.00000 2.49820 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49982 R14 2.56160 -0.00001 0.00000 -0.00000 0.00000 2.56160 R15 2.18840 -0.00001 0.00000 -0.00000 -0.00000 2.18839 R16 2.93963 -0.00000 0.00000 -0.00001 -0.00000 2.93962 R17 2.92479 -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 2.84883 0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 -0.00000 -0.00001 -0.00001 2.63358 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63711 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06423 0.00000 0.00000 0.00000 0.00000 2.06423 R28 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06362 R29 2.61518 0.00000 0.00000 0.00001 0.00001 2.61519 R30 2.63071 0.00000 -0.00000 0.00000 -0.00000 2.63071 R31 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R32 2.58584 0.00000 -0.00000 0.00000 -0.00000 2.58584 R33 2.78743 0.00000 -0.00000 -0.00000 -0.00000 2.78743 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 2.61801 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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61873 -0.00001 0.00000 -0.00000 -0.00000 2.61873 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 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64604 0.00000 -0.00000 -0.00000 -0.00000 2.64604 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64409 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R51 2.71731 0.00000 0.00000 0.00000 0.00001 2.71732 A1 1.56114 0.00000 -0.00000 0.00000 -0.00000 1.56114 A2 1.87576 0.00000 -0.00000 0.00001 0.00001 1.87577 A3 2.09781 0.00000 -0.00000 -0.00001 -0.00001 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00001 0.00001 0.00001 2.26354 A6 1.95012 0.00000 0.00000 0.00000 0.00001 1.95013 A7 1.79326 -0.00001 0.00000 -0.00001 -0.00001 1.79326 A8 1.79208 -0.00000 0.00000 -0.00001 -0.00001 1.79207 A9 1.87172 -0.00000 -0.00000 0.00001 0.00001 1.87173 A10 1.90132 0.00000 -0.00000 0.00003 0.00003 1.90135 A11 1.92931 0.00000 0.00001 0.00001 0.00001 1.92932 A12 1.92118 -0.00000 -0.00001 -0.00001 -0.00001 1.92117 A13 1.91103 0.00000 -0.00000 -0.00000 -0.00001 1.91102 A14 1.92846 -0.00001 0.00001 -0.00004 -0.00003 1.92843 A15 1.94105 -0.00000 0.00000 -0.00001 -0.00001 1.94105 A16 1.94878 0.00000 -0.00001 0.00001 0.00001 1.94879 A17 1.85774 0.00000 -0.00000 0.00000 0.00000 1.85775 A18 1.92103 0.00000 0.00000 0.00001 0.00001 1.92104 A19 1.91105 0.00000 0.00000 -0.00001 -0.00001 1.91104 A20 1.88196 -0.00000 0.00000 -0.00001 -0.00001 1.88195 A21 1.92745 0.00000 0.00001 -0.00000 0.00000 1.92745 A22 1.89920 0.00000 -0.00000 0.00001 0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 -0.00001 -0.00001 1.87772 A24 1.89408 0.00000 -0.00000 0.00003 0.00003 1.89410 A25 1.95342 -0.00000 0.00000 -0.00002 -0.00002 1.95340 A26 1.91134 0.00000 -0.00000 0.00000 0.00000 1.91134 A27 2.13224 -0.00001 0.00001 -0.00001 -0.00001 2.13224 A28 2.11550 0.00001 -0.00000 0.00001 0.00001 2.11551 A29 2.03544 0.00000 -0.00000 0.00000 -0.00000 2.03544 A30 1.91789 -0.00000 0.00000 0.00000 0.00000 1.91789 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91861 0.00000 -0.00000 0.00001 0.00001 1.91862 A33 1.90305 0.00000 -0.00000 -0.00000 -0.00001 1.90304 A34 1.89916 -0.00000 -0.00000 0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98877 A37 2.11385 -0.00000 -0.00000 -0.00002 -0.00002 2.11383 A38 2.18056 0.00000 0.00000 0.00002 0.00002 2.18058 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04869 0.00001 -0.00000 0.00000 0.00000 2.04869 A41 2.15991 -0.00000 0.00000 -0.00000 0.00000 2.15992 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06346 -0.00000 0.00000 -0.00000 0.00000 2.06347 A44 2.09231 0.00000 -0.00000 0.00000 -0.00000 2.09231 A45 2.00346 0.00000 -0.00001 -0.00000 -0.00001 2.00345 A46 2.07641 -0.00000 -0.00000 -0.00000 -0.00001 2.07641 A47 2.20329 0.00000 0.00001 0.00000 0.00001 2.20330 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11468 -0.00000 0.00000 -0.00001 -0.00001 2.11467 A50 2.12637 0.00000 -0.00000 0.00001 0.00001 2.12638 A51 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 A52 2.12465 0.00000 0.00000 -0.00000 0.00000 2.12465 A53 2.09166 0.00000 -0.00000 0.00000 0.00000 2.09166 A54 1.92502 0.00000 -0.00000 0.00001 0.00001 1.92503 A55 2.13962 0.00000 -0.00000 0.00000 -0.00000 2.13962 A56 2.21852 -0.00001 0.00001 -0.00001 -0.00000 2.21851 A57 1.92126 -0.00000 0.00001 -0.00000 0.00001 1.92126 A58 2.10964 0.00000 -0.00001 0.00000 -0.00001 2.10964 A59 2.25224 0.00000 0.00000 0.00000 0.00000 2.25225 A60 2.06665 -0.00000 0.00000 0.00000 0.00000 2.06665 A61 2.08192 -0.00000 -0.00000 -0.00000 -0.00000 2.08191 A62 2.13462 0.00000 -0.00000 0.00000 0.00000 2.13462 A63 2.11791 -0.00000 0.00000 -0.00000 0.00000 2.11791 A64 2.08538 0.00000 -0.00000 0.00001 0.00001 2.08539 A65 2.07989 -0.00000 -0.00000 -0.00000 -0.00001 2.07989 A66 2.00087 0.00001 -0.00000 0.00001 0.00001 2.00088 A67 2.12475 -0.00000 0.00000 0.00000 0.00000 2.12476 A68 2.15755 -0.00000 -0.00000 -0.00001 -0.00001 2.15754 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09988 0.00000 0.00000 0.00000 0.00001 2.09989 A71 2.07698 -0.00000 -0.00000 -0.00000 -0.00001 2.07697 A72 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10572 A73 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D79 0.00302 -0.00000 0.00000 -0.00001 -0.00000 0.00302 D80 -3.13695 -0.00000 0.00000 -0.00001 -0.00000 -3.13695 D81 0.00139 0.00000 0.00000 0.00000 0.00001 0.00139 D82 -3.13967 -0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13404 0.00000 -0.00000 0.00001 0.00001 3.13405 D84 -0.00702 0.00000 -0.00000 0.00000 0.00000 -0.00702 D85 0.00520 -0.00000 0.00001 -0.00002 -0.00001 0.00519 D86 -3.12653 -0.00000 -0.00002 -0.00002 -0.00004 -3.12657 D87 3.13883 0.00000 0.00001 0.00001 0.00002 3.13885 D88 0.00710 0.00000 -0.00001 0.00001 -0.00001 0.00710 D89 -2.95602 -0.00000 -0.00018 -0.00011 -0.00029 -2.95631 D90 0.18565 -0.00000 -0.00018 -0.00011 -0.00028 0.18536 D91 0.19383 -0.00000 -0.00019 -0.00014 -0.00032 0.19351 D92 -2.94768 -0.00000 -0.00018 -0.00014 -0.00032 -2.94800 D93 3.14105 -0.00000 0.00000 -0.00001 -0.00000 3.14104 D94 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00140 D95 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D96 3.13855 0.00000 0.00000 0.00001 0.00001 3.13856 D97 3.14003 0.00000 -0.00001 0.00001 0.00000 3.14003 D98 -0.00070 -0.00000 -0.00000 -0.00000 -0.00001 -0.00070 D99 -0.00209 0.00000 -0.00000 0.00001 0.00001 -0.00208 D100 3.14038 0.00000 -0.00000 0.00000 0.00000 3.14038 D101 -3.13343 -0.00000 -0.00000 -0.00001 -0.00001 -3.13344 D102 0.02119 -0.00000 -0.00002 -0.00001 -0.00003 0.02116 D103 0.00809 -0.00000 -0.00001 -0.00001 -0.00001 0.00807 D104 -3.12048 -0.00000 -0.00002 -0.00001 -0.00003 -3.12051 D105 3.13515 0.00000 0.00000 0.00001 0.00001 3.13516 D106 -0.00356 0.00000 0.00000 0.00000 0.00001 -0.00355 D107 -0.00637 0.00000 0.00001 0.00001 0.00001 -0.00636 D108 3.13811 -0.00000 0.00001 0.00000 0.00001 3.13812 D109 -0.00446 0.00000 0.00000 0.00001 0.00001 -0.00445 D110 -3.13945 -0.00000 -0.00000 -0.00000 -0.00000 -3.13946 D111 3.12428 0.00000 0.00002 0.00001 0.00003 3.12431 D112 -0.01072 -0.00000 0.00001 0.00000 0.00001 -0.01070 D113 0.00107 -0.00000 0.00000 -0.00001 -0.00001 0.00106 D114 -3.13881 0.00000 -0.00000 0.00000 -0.00000 -3.13881 D115 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 0.00000 -0.00015 D117 -0.00096 -0.00000 0.00000 -0.00001 -0.00000 -0.00097 D118 -3.13940 -0.00000 0.00000 -0.00002 -0.00001 -3.13941 D119 3.13407 -0.00000 0.00001 0.00000 0.00001 3.13408 D120 -0.00437 -0.00000 0.00001 -0.00001 0.00000 -0.00437 D121 0.00265 0.00000 -0.00001 0.00001 0.00000 0.00265 D122 3.14108 0.00000 -0.00000 0.00002 0.00001 3.14109 D123 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D124 -0.00221 0.00000 -0.00000 0.00001 0.00001 -0.00220 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001067 0.000006 NO RMS Displacement 0.000174 0.000004 NO Predicted change in Energy=-4.485808D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757928 -1.550151 2.613256 2 9 0 -3.555669 -0.924170 1.740367 3 9 0 -6.938574 -0.987023 -1.491669 4 8 0 -0.783396 0.306951 -1.221626 5 7 0 -2.204053 2.004703 0.784549 6 7 0 1.569246 -1.036924 0.238720 7 7 0 -1.995065 2.742538 -0.325347 8 7 0 -3.829984 3.466351 0.764903 9 7 0 8.696905 0.780025 -1.731394 10 6 0 -1.506676 -0.179399 -0.116557 11 6 0 -0.867548 -1.537737 0.291202 12 6 0 -1.387910 0.834189 1.047057 13 6 0 -2.976217 -0.397504 -0.489812 14 6 0 -0.783508 -2.491141 -0.903433 15 6 0 0.498766 -1.349328 0.899761 16 6 0 -3.934678 -0.764319 0.453060 17 6 0 -3.420101 -0.237724 -1.803148 18 6 0 2.669179 -0.932522 1.066660 19 6 0 -5.270064 -0.968521 0.152692 20 6 0 -4.751809 -0.433613 -2.158331 21 6 0 -3.306804 2.438694 1.413080 22 6 0 2.416299 -1.173310 2.389726 23 6 0 -5.651690 -0.795739 -1.169195 24 6 0 3.973964 -0.574157 0.479412 25 6 0 -2.993867 3.607972 -0.292612 26 6 0 5.158253 -0.667200 1.222801 27 6 0 4.034228 -0.131289 -0.848232 28 6 0 6.375521 -0.317747 0.660209 29 6 0 5.247035 0.219172 -1.422208 30 6 0 6.421038 0.127608 -0.666521 31 6 0 7.681704 0.488982 -1.256276 32 1 0 -1.519446 -1.969226 1.057929 33 1 0 -0.343612 1.144499 1.131932 34 1 0 -1.718965 0.407507 1.993722 35 1 0 -0.125322 -2.073310 -1.665910 36 1 0 -1.773600 -2.651181 -1.336244 37 1 0 -0.383422 -3.455300 -0.582757 38 1 0 -1.026691 1.241721 -1.341699 39 1 0 -2.694828 0.039102 -2.559202 40 1 0 -5.980389 -1.248974 0.920141 41 1 0 -5.093272 -0.310595 -3.178919 42 1 0 -3.674722 1.985725 2.323254 43 1 0 3.095610 -1.142779 3.228678 44 1 0 -3.115507 4.364667 -1.054260 45 1 0 5.135596 -1.026357 2.245854 46 1 0 3.117277 -0.063487 -1.421532 47 1 0 7.289816 -0.392951 1.237854 48 1 0 5.290619 0.564083 -2.449159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445325 0.000000 3 F 8.740920 4.679108 0.000000 4 O 4.531095 4.239641 6.295515 0.000000 5 N 4.975388 3.364336 6.045435 2.987535 0.000000 6 N 2.561261 5.341574 8.682151 3.077911 4.877214 7 N 5.885706 4.488586 6.301446 2.864183 1.349053 8 N 7.044901 4.505936 5.881156 4.817656 2.186424 9 N 9.345215 12.848462 15.736840 9.505776 11.254363 10 C 3.802535 2.863777 5.661157 1.407426 2.463459 11 C 2.834478 3.114889 6.351320 2.387174 3.818183 12 C 3.569689 2.876054 6.369600 2.406312 1.450897 13 C 4.990137 2.363650 4.129349 2.416665 2.826806 14 C 3.953301 4.138834 6.363429 2.816126 5.007979 15 C 1.744580 4.162430 7.820757 2.981188 4.309064 16 C 5.225374 1.351428 3.585382 3.725959 3.282138 17 C 6.219567 3.611936 3.610833 2.754461 3.633652 18 C 2.535015 6.261205 9.942683 4.323520 5.696953 19 C 6.536770 2.337055 2.342689 4.862691 4.317375 20 C 7.373731 4.107461 2.352157 4.144171 4.593146 21 C 5.820082 3.387906 5.776059 4.225351 1.341439 22 C 1.715275 6.012333 10.129837 5.046889 5.833011 23 C 7.480593 3.588223 1.340392 4.991890 4.852401 24 C 3.981047 7.642505 11.096806 5.128582 6.701606 25 C 7.009013 4.998894 6.173527 4.079950 2.086757 26 C 4.698492 8.733061 12.401769 6.498260 7.844405 27 C 4.972847 8.058291 11.024912 4.851905 6.792981 28 C 6.073760 10.008148 13.503468 7.428435 8.889225 29 C 6.290275 9.423201 12.245358 6.034405 7.973495 30 C 6.755932 10.316687 13.431400 7.228013 8.945462 31 C 8.189628 11.715606 14.696480 8.467128 10.207378 32 H 2.789462 2.388319 6.068948 3.304409 4.041724 33 H 3.266320 3.868707 7.410816 2.536559 2.078910 34 H 3.217335 2.282769 6.429385 3.350203 2.061176 35 H 4.400578 4.968956 6.901506 2.509201 5.191923 36 H 4.818657 3.952704 5.428677 3.121568 5.134229 37 H 3.891885 4.676181 7.063182 3.837012 5.915730 38 H 5.159562 4.537174 6.319823 0.973348 2.547401 39 H 6.418845 4.489458 4.494656 2.348282 3.909619 40 H 6.954299 2.580220 2.608365 5.832393 4.986533 41 H 8.326003 5.190382 2.590272 4.773614 5.423769 42 H 5.677579 2.970088 5.834690 4.872804 2.128576 43 H 2.451418 6.819265 11.090122 6.078948 6.630750 44 H 7.964876 5.997957 6.591491 4.683141 3.127523 45 H 4.424174 8.706552 12.639471 6.988247 8.074230 46 H 4.904712 7.434150 10.098415 3.923320 6.120519 47 H 6.774688 10.870109 14.500011 8.468510 9.802438 48 H 7.116411 9.900699 12.364298 6.202146 8.288689 6 7 8 9 10 6 N 0.000000 7 N 5.225592 0.000000 8 N 7.050393 2.253770 0.000000 9 N 7.614865 10.961142 13.052616 0.000000 10 C 3.212923 2.969820 4.412054 10.375031 0.000000 11 C 2.488280 4.469024 5.834494 10.046974 1.555582 12 C 3.591552 2.427740 3.601612 10.460699 1.547728 13 C 4.647671 3.293869 4.151218 11.797875 1.531809 14 C 2.992443 5.403096 6.896091 10.063015 2.546821 15 C 1.296340 4.946054 6.476653 8.869419 2.534450 16 C 5.514838 4.082409 4.243440 12.911767 2.561598 17 C 5.449911 3.618920 4.525822 12.159885 2.551310 18 C 1.380666 6.099092 7.853678 6.862609 4.405107 19 C 6.840193 4.972534 4.702842 14.201528 3.854646 20 C 6.787162 4.587745 4.960321 13.510111 3.842441 21 C 6.102041 2.198888 1.322849 12.519102 3.526281 22 C 2.315799 6.493506 7.948746 7.761775 4.760153 23 C 7.360864 5.157751 5.022426 14.445805 4.320771 24 C 2.460641 6.875857 8.792543 5.387731 5.527063 25 C 6.532945 1.321988 1.355539 12.113692 4.072703 26 C 3.739797 8.074220 9.903753 4.831540 6.815653 27 C 2.842143 6.699602 8.797218 4.832289 5.589212 28 C 4.878027 8.966793 10.884975 3.509086 7.921587 29 C 4.226416 7.747161 9.885338 3.508811 6.890298 30 C 5.071043 8.819583 10.875644 2.595992 7.952696 31 C 6.474993 9.979228 12.061047 1.158049 9.282889 32 H 3.328710 4.933597 5.913539 10.941322 2.140809 33 H 3.035697 2.721156 4.204818 9.490122 2.159664 34 H 3.997342 3.302526 3.914451 11.068225 2.200637 35 H 2.751958 5.337175 7.093745 9.272405 2.809899 36 H 4.032488 5.492100 6.787322 11.025461 2.769222 37 H 3.215008 6.409122 7.848836 10.085121 3.494363 38 H 3.798531 2.055035 4.152734 9.742348 1.936735 39 H 5.212344 3.576080 4.907575 11.445777 2.725062 40 H 7.583291 5.776350 5.184847 15.052257 4.715171 41 H 7.523095 5.202247 5.604904 13.908765 4.717938 42 H 6.401631 3.226313 2.155183 13.074824 3.916741 43 H 3.358696 7.324053 8.676296 7.724894 5.770593 44 H 7.266078 2.101906 2.151001 12.362898 4.910820 45 H 4.092377 8.465340 10.137025 5.635995 7.100571 46 H 2.469902 5.933923 8.093497 5.651528 4.805969 47 H 5.842764 9.923906 11.779976 3.488869 8.902714 48 H 4.861742 7.895406 10.096472 3.487779 7.224751 11 12 13 14 15 11 C 0.000000 12 C 2.543251 0.000000 13 C 2.521229 2.530168 0.000000 14 C 1.530750 3.902247 3.059799 0.000000 15 C 1.507534 2.889462 3.861656 2.489874 0.000000 16 C 3.167279 3.064977 1.393632 3.840815 4.494130 17 C 3.548501 3.660937 1.395497 3.583155 4.888650 18 C 3.670976 4.425114 5.880421 4.269849 2.216365 19 C 4.441321 4.372730 2.449614 4.854169 5.829454 20 C 4.723005 4.816393 2.436798 4.642801 6.144835 21 C 4.797977 2.527956 3.431371 6.003043 5.393976 22 C 3.914111 4.506088 6.162211 4.777065 2.434730 23 C 5.056810 5.074274 2.788962 5.161803 6.512692 24 C 4.940056 5.572733 7.019659 5.312309 3.585328 25 C 5.598249 3.473857 4.010366 6.515978 6.180216 26 C 6.159221 6.718431 8.317174 6.569031 4.720220 27 C 5.225306 5.824419 7.024647 5.364936 4.127783 28 C 7.354359 7.857956 9.422521 7.643319 5.971415 29 C 6.588675 7.106196 8.298887 6.631921 5.513419 30 C 7.537513 8.025913 9.413573 7.669384 6.301419 31 C 8.921434 9.363889 10.722154 8.981394 7.721558 32 H 1.094999 2.806520 2.643482 2.158922 2.117185 33 H 2.859322 1.092728 3.455204 4.189761 2.642475 34 H 2.721665 1.089876 2.897700 4.203659 3.033406 35 H 2.160561 4.172274 3.509862 1.090487 2.737937 36 H 2.170084 4.239892 2.691058 1.092346 3.443572 37 H 2.162228 4.697340 4.010154 1.092018 2.722357 38 H 3.227550 2.450044 2.685781 3.766361 3.750293 39 H 3.734993 3.917308 2.133583 3.577268 4.908280 40 H 5.159466 5.044456 3.426080 5.645881 6.479965 41 H 5.603959 5.735774 3.423561 5.339165 6.998963 42 H 4.942089 2.860807 3.752470 6.230005 5.528735 43 H 4.948877 5.363752 7.158889 5.825803 3.494298 44 H 6.457705 4.456949 4.797528 7.243140 7.037820 45 H 6.334029 6.888751 8.583754 6.862900 4.839057 46 H 4.581015 5.215023 6.173357 4.623641 3.728054 47 H 8.291519 8.766140 10.410393 8.611973 6.866391 48 H 7.060471 7.543158 8.550103 6.972710 6.151281 16 17 18 19 20 16 C 0.000000 17 C 2.373303 0.000000 18 C 6.634435 6.767413 0.000000 19 C 1.383899 2.789576 7.991759 0.000000 20 C 2.756163 1.392111 8.106821 2.428074 0.000000 21 C 3.402228 4.185710 6.870042 4.129417 4.805535 22 C 6.652282 7.247005 1.368368 8.007899 8.521370 23 C 2.362378 2.386057 8.617112 1.386678 1.385393 24 C 7.910971 7.745674 1.475042 9.258203 9.116828 25 C 4.534102 4.153645 7.384701 5.130658 4.785987 26 C 9.125970 9.106535 2.508040 10.487408 10.473583 27 C 8.099232 7.515998 2.484381 9.395353 8.888318 28 C 10.321945 10.100928 3.778905 11.674790 11.479332 29 C 9.422725 8.687527 3.763802 10.700481 10.047133 30 C 10.454178 9.913295 4.266642 11.770916 11.285963 31 C 11.808171 11.138997 5.704569 13.109454 12.500285 32 H 2.766046 3.846603 4.315021 3.985976 4.811508 33 H 4.123131 4.471020 3.659943 5.449192 5.722628 34 H 2.942142 4.210274 4.680911 4.230029 5.210102 35 H 4.551338 3.774094 4.071557 5.567427 4.933099 36 H 3.381141 2.958672 5.335356 4.156144 3.803047 37 H 4.574463 4.589507 4.289913 5.532109 5.540382 38 H 3.962543 2.851334 4.918026 5.012444 4.165350 39 H 3.355061 1.083638 6.547023 3.873179 2.148331 40 H 2.153599 3.872209 8.656596 1.082679 3.413388 41 H 3.839203 2.167384 8.869463 3.400552 1.083203 42 H 3.335857 4.694224 7.095088 3.998003 5.205566 43 H 7.567842 8.282083 2.213679 8.914963 9.544882 44 H 5.408286 4.672859 8.125338 5.877222 5.188443 45 H 9.249467 9.498227 2.735419 10.614256 10.840156 46 H 7.330438 6.550825 2.673409 8.581652 7.912166 47 H 11.258023 11.134367 4.655183 12.619804 12.511453 48 H 9.761845 8.771367 4.633871 10.983921 10.096055 21 22 23 24 25 21 C 0.000000 22 C 6.837713 0.000000 23 C 4.756910 8.826150 0.000000 24 C 7.934645 2.536652 9.768327 0.000000 25 C 2.091537 7.702305 5.217767 8.163142 0.000000 26 C 9.018868 3.022611 11.072174 1.401366 9.329021 27 C 8.099944 3.766680 9.713986 1.400858 7.980283 28 C 10.095157 4.404391 12.174933 2.421964 10.203165 29 C 9.280803 4.948022 10.948802 2.422032 8.981783 30 C 10.212579 5.202976 12.118416 2.791739 10.044560 31 C 11.474935 6.616723 13.395428 4.229682 11.163537 32 H 4.769752 4.230515 4.838656 5.697232 5.924780 33 H 3.245688 3.817249 6.102082 4.692656 3.888686 34 H 2.642744 4.444796 5.188272 5.972122 4.134691 35 H 6.321407 4.870115 5.693826 4.863539 6.510873 36 H 5.984674 5.798466 4.302343 6.375353 6.461828 37 H 6.875223 4.677774 5.930584 5.330665 7.535809 38 H 3.771003 5.622285 5.056839 5.623202 3.251078 39 H 4.680981 7.217026 3.372256 7.354050 4.238359 40 H 4.581478 8.524658 2.163051 9.986930 5.829237 41 H 5.642385 9.388703 2.141539 9.780982 5.300324 42 H 1.081185 6.861812 4.882842 8.273762 3.152459 43 H 7.557397 1.079924 9.796784 2.941650 8.488277 44 H 3.135879 8.551673 5.751107 8.775234 1.080505 45 H 9.163744 2.727063 11.317301 2.161989 9.695824 46 H 7.454176 4.030975 8.803105 2.146691 7.218044 47 H 10.969835 5.068228 13.169613 3.406310 11.140191 48 H 9.609721 5.890251 11.100520 3.406713 9.085629 26 27 28 29 30 26 C 0.000000 27 C 2.416570 0.000000 28 C 1.385774 2.791382 0.000000 29 C 2.790988 1.386785 2.428626 0.000000 30 C 2.407463 2.407677 1.400222 1.399189 0.000000 31 C 3.721610 3.722272 2.455573 2.455187 1.437943 32 H 6.805448 6.152622 8.075646 7.531629 8.391765 33 H 5.793188 4.971335 6.892564 6.215722 7.073117 34 H 7.003246 6.439428 8.235591 7.760748 8.568248 35 H 6.183685 4.662821 7.124169 5.846117 6.978370 36 H 7.650849 6.349715 8.708554 7.585225 8.678841 37 H 6.460937 5.534904 7.554635 6.775579 7.690573 38 H 6.962339 5.267026 7.825108 6.357022 7.560805 39 H 8.744902 6.945261 9.631365 8.024860 9.310698 40 H 11.157931 10.230784 12.393679 11.562747 12.578071 41 H 11.162261 9.422075 12.094303 10.501839 11.793366 42 H 9.288189 8.600464 10.444093 9.836002 10.691852 43 H 2.916199 4.304105 4.246826 5.302291 5.276829 44 H 9.947854 8.448359 10.721195 9.340911 10.442638 45 H 1.084503 3.404047 2.133967 3.875364 3.386137 46 H 3.394488 1.083544 3.874848 2.148433 3.394318 47 H 2.149186 3.875446 1.084097 3.409338 2.156943 48 H 3.875160 2.150587 3.409223 1.084200 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800994 0.000000 33 H 8.398746 3.329165 0.000000 34 H 9.946944 2.562104 1.782536 0.000000 35 H 8.226955 3.061652 4.269644 4.699687 0.000000 36 H 9.963422 2.502343 4.748046 4.521861 1.777480 37 H 9.003179 2.488135 4.909164 4.831480 1.774748 38 H 8.741284 4.038713 2.568053 3.507162 3.450654 39 H 10.467685 4.300993 4.513822 4.670883 3.444215 40 H 13.943101 4.520815 6.127547 4.696407 6.453604 41 H 12.943565 5.785687 6.577233 6.217542 5.484240 42 H 12.000903 4.678450 3.636372 2.534630 6.707267 43 H 6.618891 5.166615 4.632087 5.206596 5.932730 44 H 11.473513 6.864907 4.778318 5.186486 7.124806 45 H 4.587356 6.825669 5.997930 7.007464 6.638921 46 H 4.600709 5.592742 4.467343 5.939279 3.822768 47 H 2.674335 8.950984 7.787438 9.075803 8.138779 48 H 2.673181 8.068104 6.701168 8.300480 6.074680 36 37 38 39 40 36 H 0.000000 37 H 1.773963 0.000000 38 H 3.963911 4.801228 0.000000 39 H 3.095466 4.632470 2.389831 0.000000 40 H 4.975393 6.201018 5.988206 4.955793 0.000000 41 H 4.460271 6.229921 4.724632 2.501773 4.297653 42 H 6.205408 6.991588 4.582301 5.346766 4.212850 43 H 6.842733 5.654949 6.600572 8.271976 9.365596 44 H 7.148591 8.296896 3.768098 4.599166 6.604451 45 H 7.950376 6.660358 7.482546 9.248747 11.196973 46 H 5.533906 4.945991 4.345390 5.923292 9.468703 47 H 9.688710 8.459975 8.859488 10.690998 13.301582 48 H 7.840899 7.199558 6.449346 8.003442 11.902730 41 42 43 44 45 41 H 0.000000 42 H 6.128562 0.000000 43 H 10.431089 7.512970 0.000000 44 H 5.503071 4.168895 9.340958 0.000000 45 H 11.600441 9.311301 2.267386 10.393970 0.000000 46 H 8.400154 8.022090 4.773866 7.654478 4.295399 47 H 13.147453 11.271969 4.702870 11.668739 2.461286 48 H 10.446186 10.255453 6.322126 9.330226 4.959504 46 47 48 46 H 0.000000 47 H 4.958928 0.000000 48 H 2.484608 4.301950 0.000000 Symmetry turned off 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 0.0617383 0.0598216 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612591764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= 0.000007 -0.000017 -0.000002 Rot= 1.000000 -0.000004 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 -0.000004421 -0.000003162 -0.000010800 2 9 0.000000835 -0.000001720 -0.000001548 3 9 -0.000004129 0.000000168 0.000000138 4 8 -0.000001777 0.000000065 -0.000005874 5 7 -0.000003632 -0.000002754 0.000004502 6 7 0.000005013 0.000000510 0.000002647 7 7 0.000006712 0.000000936 0.000004247 8 7 0.000000870 -0.000000197 -0.000000128 9 7 -0.000004550 0.000001596 0.000001510 10 6 0.000005910 -0.000004873 0.000006329 11 6 -0.000001197 0.000007743 -0.000000626 12 6 -0.000001328 -0.000000793 -0.000000145 13 6 -0.000005742 0.000000727 -0.000008966 14 6 0.000000403 -0.000003167 -0.000003957 15 6 0.000003774 -0.000001670 0.000005640 16 6 0.000000556 -0.000002049 0.000008688 17 6 0.000002524 0.000002299 0.000003130 18 6 -0.000008792 -0.000000675 -0.000007267 19 6 -0.000001488 -0.000000245 -0.000003213 20 6 -0.000006648 0.000000617 0.000000045 21 6 0.000009437 -0.000003387 0.000002578 22 6 0.000005286 -0.000004755 0.000003577 23 6 0.000007705 0.000003619 0.000000429 24 6 0.000001657 -0.000000352 -0.000001491 25 6 -0.000009808 0.000000513 0.000010803 26 6 0.000005640 0.000001315 -0.000003848 27 6 -0.000001200 0.000002036 -0.000005576 28 6 -0.000007390 -0.000003019 0.000001649 29 6 0.000001060 0.000000440 0.000003447 30 6 0.000001203 0.000002735 -0.000004178 31 6 0.000003033 0.000003512 -0.000005090 32 1 0.000000194 -0.000002780 -0.000000032 33 1 -0.000000684 -0.000001005 0.000002312 34 1 -0.000000814 -0.000004060 0.000001217 35 1 0.000000076 0.000002683 -0.000002263 36 1 -0.000000181 0.000001862 -0.000002772 37 1 -0.000000507 0.000001035 -0.000004834 38 1 0.000000886 0.000002777 0.000002941 39 1 0.000000463 0.000003296 0.000002062 40 1 0.000001381 -0.000001912 0.000001710 41 1 -0.000000263 0.000003860 0.000000826 42 1 -0.000002004 -0.000001484 0.000003262 43 1 0.000001660 -0.000003433 -0.000002546 44 1 -0.000001004 0.000001259 0.000006482 45 1 0.000000877 -0.000002765 -0.000000942 46 1 0.000000887 0.000002054 -0.000001107 47 1 0.000001185 -0.000001262 -0.000000832 48 1 -0.000001668 0.000003861 -0.000002134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010803 RMS 0.000003702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007365 RMS 0.000001639 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= -5.42D-09 DEPred=-4.49D-09 R= 1.21D+00 Trust test= 1.21D+00 RLast= 7.65D-04 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00164 0.00313 0.00439 0.00519 0.00742 Eigenvalues --- 0.00914 0.00993 0.01320 0.01394 0.01521 Eigenvalues --- 0.01720 0.01764 0.01797 0.02032 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 0.02293 Eigenvalues --- 0.02411 0.02490 0.02511 0.02562 0.02792 Eigenvalues --- 0.03927 0.04614 0.04896 0.05133 0.05519 Eigenvalues --- 0.05649 0.05713 0.05811 0.06705 0.07030 Eigenvalues --- 0.07303 0.07843 0.08474 0.09248 0.12433 Eigenvalues --- 0.14756 0.15822 0.15943 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16003 0.16010 Eigenvalues --- 0.16017 0.16045 0.16101 0.16481 0.16999 Eigenvalues --- 0.17336 0.19335 0.20345 0.21997 0.22339 Eigenvalues --- 0.22692 0.23312 0.23638 0.23911 0.24107 Eigenvalues --- 0.24277 0.24388 0.24816 0.24940 0.25014 Eigenvalues --- 0.25145 0.25382 0.25820 0.25986 0.27016 Eigenvalues --- 0.28068 0.29266 0.29344 0.30270 0.31273 Eigenvalues --- 0.31613 0.33282 0.33658 0.34045 0.34504 Eigenvalues --- 0.34548 0.34592 0.34604 0.34876 0.35295 Eigenvalues --- 0.35441 0.35479 0.35501 0.35550 0.35610 Eigenvalues --- 0.35686 0.35887 0.35956 0.36172 0.36337 Eigenvalues --- 0.37081 0.39601 0.39863 0.41894 0.42580 Eigenvalues --- 0.43047 0.43792 0.45205 0.45825 0.46670 Eigenvalues --- 0.46754 0.47215 0.47429 0.47574 0.47763 Eigenvalues --- 0.48083 0.49332 0.49939 0.51517 0.52880 Eigenvalues --- 0.53242 0.54318 0.55818 0.56719 0.61760 Eigenvalues --- 0.63342 0.65402 1.29862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.99865736D-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: 2.18442 -1.18442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023382 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29678 -0.00001 0.00001 -0.00002 -0.00001 3.29677 R2 3.24140 0.00000 -0.00000 0.00001 0.00000 3.24140 R3 2.55383 -0.00000 0.00000 -0.00000 -0.00000 2.55383 R4 2.53297 0.00000 0.00001 0.00000 0.00001 2.53298 R5 2.65965 0.00000 -0.00000 0.00000 0.00000 2.65965 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54934 0.00000 -0.00000 0.00001 0.00000 2.54934 R8 2.74180 0.00000 0.00000 -0.00000 0.00000 2.74180 R9 2.53495 -0.00000 -0.00000 -0.00001 -0.00001 2.53494 R10 2.44973 -0.00000 -0.00001 0.00000 -0.00001 2.44972 R11 2.60908 -0.00001 0.00001 -0.00001 -0.00000 2.60908 R12 2.49820 0.00001 -0.00000 0.00001 0.00000 2.49820 R13 2.49982 0.00000 -0.00001 0.00001 0.00000 2.49982 R14 2.56160 -0.00001 0.00000 -0.00001 -0.00001 2.56159 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93962 -0.00000 -0.00001 -0.00000 -0.00001 2.93962 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 2.89270 R20 2.84883 0.00000 -0.00001 0.00000 -0.00000 2.84882 R21 2.06925 0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63358 0.00000 -0.00001 0.00001 -0.00000 2.63358 R25 2.63711 -0.00000 0.00001 -0.00001 -0.00000 2.63711 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06423 0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R29 2.61519 -0.00000 0.00001 -0.00000 0.00001 2.61520 R30 2.63071 0.00000 -0.00000 0.00000 0.00000 2.63071 R31 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58584 0.00000 -0.00000 0.00001 0.00000 2.58584 R33 2.78743 0.00000 -0.00000 0.00000 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 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61873 -0.00001 -0.00000 -0.00001 -0.00001 2.61872 R44 2.04941 0.00000 0.00000 -0.00000 0.00000 2.04942 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 -0.00000 0.00001 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 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Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001303 0.000006 NO RMS Displacement 0.000234 0.000004 NO Predicted change in Energy=-2.619267D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757900 -1.550409 2.613123 2 9 0 -3.555540 -0.924352 1.740393 3 9 0 -6.938710 -0.986917 -1.491373 4 8 0 -0.783499 0.306903 -1.221775 5 7 0 -2.203991 2.004678 0.784469 6 7 0 1.569251 -1.036909 0.238663 7 7 0 -1.994921 2.742568 -0.325376 8 7 0 -3.829844 3.466418 0.764849 9 7 0 8.696946 0.780166 -1.731211 10 6 0 -1.506691 -0.179442 -0.116645 11 6 0 -0.867543 -1.537779 0.291075 12 6 0 -1.387887 0.834133 1.046968 13 6 0 -2.976263 -0.397528 -0.489799 14 6 0 -0.783502 -2.491145 -0.903596 15 6 0 0.498767 -1.349396 0.899650 16 6 0 -3.934646 -0.764398 0.453130 17 6 0 -3.420255 -0.237625 -1.803082 18 6 0 2.669170 -0.932578 1.066630 19 6 0 -5.270062 -0.968560 0.152852 20 6 0 -4.751995 -0.433468 -2.158172 21 6 0 -3.306718 2.438716 1.412999 22 6 0 2.416275 -1.173539 2.389664 23 6 0 -5.651794 -0.795665 -1.168985 24 6 0 3.973959 -0.574153 0.479425 25 6 0 -2.993698 3.608035 -0.292639 26 6 0 5.158186 -0.666825 1.222961 27 6 0 4.034302 -0.131610 -0.848326 28 6 0 6.375459 -0.317344 0.660408 29 6 0 5.247119 0.218879 -1.422262 30 6 0 6.421056 0.127680 -0.666431 31 6 0 7.681729 0.489097 -1.256147 32 1 0 -1.519430 -1.969313 1.057788 33 1 0 -0.343584 1.144417 1.131879 34 1 0 -1.718981 0.407436 1.993614 35 1 0 -0.125294 -2.073299 -1.666046 36 1 0 -1.773591 -2.651139 -1.336432 37 1 0 -0.383449 -3.455329 -0.582957 38 1 0 -1.026665 1.241721 -1.341735 39 1 0 -2.695038 0.039264 -2.559167 40 1 0 -5.980314 -1.249070 0.920349 41 1 0 -5.093542 -0.310356 -3.178720 42 1 0 -3.674700 1.985723 2.323135 43 1 0 3.095575 -1.143130 3.228629 44 1 0 -3.115289 4.364772 -1.054253 45 1 0 5.135482 -1.025697 2.246115 46 1 0 3.117407 -0.064086 -1.421746 47 1 0 7.289699 -0.392261 1.238181 48 1 0 5.290754 0.563535 -2.449297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445151 0.000000 3 F 8.740836 4.679110 0.000000 4 O 4.531220 4.239651 6.295497 0.000000 5 N 4.975481 3.364476 6.045384 2.987516 0.000000 6 N 2.561255 5.341474 8.682219 3.078009 4.877142 7 N 5.885784 4.488790 6.301559 2.864182 1.349054 8 N 7.045002 4.506195 5.881137 4.817616 2.186427 9 N 9.345227 12.848378 15.737021 9.505910 11.254265 10 C 3.802572 2.863785 5.661159 1.407427 2.463456 11 C 2.834455 3.114826 6.351349 2.387180 3.818185 12 C 3.569774 2.876079 6.369539 2.406335 1.450898 13 C 4.990114 2.363655 4.129348 2.416656 2.826793 14 C 3.953254 4.138805 6.363550 2.816080 5.007971 15 C 1.744576 4.162321 7.820770 2.981270 4.309058 16 C 5.225263 1.351427 3.585388 3.725952 3.282185 17 C 6.219586 3.611941 3.610834 2.754436 3.633545 18 C 2.535016 6.261073 9.942720 4.323659 5.696910 19 C 6.536652 2.337056 2.342690 4.862680 4.317393 20 C 7.373721 4.107467 2.352159 4.144147 4.593040 21 C 5.820183 3.388116 5.775959 4.225316 1.341435 22 C 1.715275 6.012172 10.129808 5.047053 5.833058 23 C 7.480519 3.588221 1.340397 4.991868 4.852345 24 C 3.981052 7.642384 11.096881 5.128717 6.701528 25 C 7.009100 4.999142 6.173626 4.079920 2.086756 26 C 4.698487 8.732873 12.401813 6.498346 7.844160 27 C 4.972868 8.058263 11.025064 4.852109 6.793088 28 C 6.073756 10.007975 13.503540 7.428524 8.888990 29 C 6.290293 9.423172 12.245536 6.034591 7.973567 30 C 6.755944 10.316590 13.431538 7.228149 8.945371 31 C 8.189642 11.715516 14.696639 8.467258 10.207280 32 H 2.789405 2.388228 6.068931 3.304416 4.041773 33 H 3.266411 3.868689 7.410784 2.536660 2.078907 34 H 3.217435 2.282702 6.429224 3.350218 2.061177 35 H 4.400538 4.968953 6.901694 2.509178 5.191908 36 H 4.818614 3.952719 5.428820 3.121448 5.134208 37 H 3.891828 4.676105 7.063266 3.836993 5.915734 38 H 5.159609 4.537245 6.319928 0.973348 2.547340 39 H 6.418912 4.489459 4.494662 2.348240 3.909461 40 H 6.954123 2.580203 2.608380 5.832378 4.986578 41 H 8.326017 5.190387 2.590275 4.773585 5.423630 42 H 5.677699 2.970240 5.834451 4.872768 2.128577 43 H 2.451417 6.819093 11.090072 6.079137 6.630838 44 H 7.964961 5.998225 6.591676 4.683120 3.127524 45 H 4.424165 8.706313 12.639480 6.988306 8.073874 46 H 4.904752 7.434205 10.098612 3.923606 6.120820 47 H 6.774670 10.869891 14.500058 8.468573 9.802107 48 H 7.116432 9.900719 12.364518 6.202356 8.288868 6 7 8 9 10 6 N 0.000000 7 N 5.225506 0.000000 8 N 7.050323 2.253772 0.000000 9 N 7.614867 10.960995 13.052460 0.000000 10 C 3.212929 2.969862 4.412070 10.375060 0.000000 11 C 2.488290 4.469045 5.834524 10.046988 1.555579 12 C 3.591493 2.427744 3.601619 10.460643 1.547722 13 C 4.647705 3.293975 4.151243 11.797961 1.531812 14 C 2.992491 5.403112 6.896119 10.063067 2.546814 15 C 1.296336 4.946043 6.476658 8.869419 2.534464 16 C 5.514812 4.082574 4.243578 12.911783 2.561598 17 C 5.450023 3.618943 4.525701 12.160084 2.551311 18 C 1.380665 6.099026 7.853624 6.862616 4.405129 19 C 6.840193 4.972698 4.702956 14.201587 3.854647 20 C 6.787276 4.587788 4.960194 13.510337 3.842442 21 C 6.101976 2.198883 1.322849 12.518977 3.526282 22 C 2.315798 6.493534 7.948787 7.761791 4.760197 23 C 7.360922 5.157857 5.022406 14.445957 4.320767 24 C 2.460636 6.875745 8.792440 5.387736 5.527080 25 C 6.532862 1.321990 1.355536 12.113524 4.072732 26 C 3.739821 8.073924 9.903446 4.831536 6.815620 27 C 2.842109 6.699695 8.797325 4.832295 5.589297 28 C 4.878040 8.966499 10.884666 3.509084 7.921560 29 C 4.226392 7.747213 9.885404 3.508817 6.890373 30 C 5.071042 8.819446 10.875508 2.595992 7.952720 31 C 6.474994 9.979080 12.060894 1.158047 9.282913 32 H 3.328708 4.933666 5.913627 10.941321 2.140816 33 H 3.035615 2.721138 4.204807 9.490056 2.159684 34 H 3.997306 3.302529 3.914457 11.068188 2.200611 35 H 2.752000 5.337179 7.093758 9.272455 2.809911 36 H 4.032525 5.492112 6.787345 11.025509 2.769188 37 H 3.215098 6.409143 7.848872 10.085211 3.494360 38 H 3.798499 2.055005 4.152683 9.742348 1.936744 39 H 5.212501 3.576009 4.907367 11.446037 2.725054 40 H 7.583248 5.776535 5.185029 15.052260 4.715163 41 H 7.523244 5.202246 5.604702 13.909064 4.717938 42 H 6.401590 3.226311 2.155176 13.074736 3.916725 43 H 3.358697 7.324121 8.676380 7.724924 5.770650 44 H 7.265997 2.101912 2.150991 12.362708 4.910863 45 H 4.092431 8.464930 10.136583 5.635982 7.100511 46 H 2.469845 5.934243 8.093821 5.651529 4.806129 47 H 5.842784 9.923509 11.779544 3.488871 8.902658 48 H 4.861701 7.895587 10.096671 3.487796 7.224856 11 12 13 14 15 11 C 0.000000 12 C 2.543246 0.000000 13 C 2.521237 2.530134 0.000000 14 C 1.530753 3.902237 3.059846 0.000000 15 C 1.507533 2.889458 3.861665 2.489879 0.000000 16 C 3.167255 3.064952 1.393631 3.840842 4.494080 17 C 3.548554 3.660870 1.395497 3.583280 4.888715 18 C 3.670980 4.425084 5.880447 4.269878 2.216363 19 C 4.441316 4.372692 2.449611 4.854232 5.829420 20 C 4.723058 4.816322 2.436798 4.642944 6.144892 21 C 4.798000 2.527959 3.431344 6.003062 5.393982 22 C 3.914104 4.506133 6.162221 4.777051 2.434728 23 C 5.056833 5.074209 2.788956 5.161913 6.512701 24 C 4.940060 5.572680 7.019699 5.312348 3.585324 25 C 5.598273 3.473860 4.010450 6.515997 6.180209 26 C 6.159252 6.718253 8.317171 6.569174 4.720235 27 C 5.225287 5.824511 7.024761 5.364857 4.127763 28 C 7.354383 7.857791 9.422532 7.643444 5.971421 29 C 6.588662 7.106260 8.299003 6.631865 5.513402 30 C 7.537523 8.025858 9.413642 7.669429 6.301418 31 C 8.921445 9.363831 10.722229 8.981441 7.721558 32 H 1.095001 2.806552 2.643463 2.158918 2.117174 33 H 2.859312 1.092728 3.455204 4.189749 2.642460 34 H 2.721663 1.089878 2.897597 4.203655 3.033418 35 H 2.160564 4.172260 3.509956 1.090488 2.737934 36 H 2.170085 4.239868 2.691090 1.092347 3.443575 37 H 2.162239 4.697344 4.010176 1.092018 2.722385 38 H 3.227539 2.450002 2.685864 3.766349 3.750285 39 H 3.735061 3.917227 2.133579 3.577409 4.908379 40 H 5.159435 5.044418 3.426071 5.645917 6.479891 41 H 5.604026 5.735693 3.423560 5.339333 6.999045 42 H 4.942112 2.860817 3.752373 6.230021 5.528758 43 H 4.948867 5.363828 7.158900 5.825776 3.494296 44 H 6.457738 4.456956 4.797649 7.243170 7.037816 45 H 6.334093 6.888489 8.583719 6.863133 4.839099 46 H 4.580978 5.215268 6.173534 4.623439 3.728026 47 H 8.291551 8.765906 10.410375 8.612148 6.866401 48 H 7.060438 7.543297 8.550254 6.972578 6.151251 16 17 18 19 20 16 C 0.000000 17 C 2.373306 0.000000 18 C 6.634384 6.767518 0.000000 19 C 1.383902 2.789575 7.991727 0.000000 20 C 2.756170 1.392111 8.106920 2.428075 0.000000 21 C 3.402291 4.185556 6.869995 4.129434 4.805365 22 C 6.652200 7.247078 1.368370 8.007817 8.521421 23 C 2.362378 2.386054 8.617143 1.386674 1.385394 24 C 7.910937 7.745805 1.475043 9.258193 9.116961 25 C 4.534283 4.153612 7.384636 5.130840 4.785976 26 C 9.125884 9.106636 2.508040 10.487352 10.473691 27 C 8.099280 7.516197 2.484389 9.395426 8.888522 28 C 10.321875 10.101047 3.778903 11.674753 11.479465 29 C 9.422778 8.687738 3.763809 10.700565 10.047358 30 C 10.454176 9.913467 4.266649 11.770948 11.286153 31 C 11.808178 11.139180 5.704578 13.109499 12.500491 32 H 2.765990 3.846617 4.315005 3.985933 4.811517 33 H 4.123106 4.471012 3.659898 5.449161 5.722608 34 H 2.942016 4.210148 4.680898 4.229888 5.209954 35 H 4.551406 3.774288 4.071583 5.567538 4.933315 36 H 3.381195 2.958768 5.335380 4.156242 3.803184 37 H 4.574450 4.589610 4.289976 5.532127 5.540500 38 H 3.962626 2.851418 4.918027 5.012540 4.165443 39 H 3.355061 1.083638 6.547183 3.873178 2.148335 40 H 2.153592 3.872209 8.656509 1.082679 3.413395 41 H 3.839209 2.167385 8.869603 3.400554 1.083203 42 H 3.335814 4.694006 7.095067 3.997887 5.205302 43 H 7.567750 8.282156 2.213684 8.914862 9.544925 44 H 5.408505 4.672880 8.125271 5.877464 5.188502 45 H 9.249341 9.498300 2.735426 10.614159 10.840235 46 H 7.330556 6.551074 2.673427 8.581788 7.912411 47 H 11.257918 11.134465 4.655175 12.619733 12.511567 48 H 9.761941 8.771610 4.633875 10.984050 10.096315 21 22 23 24 25 21 C 0.000000 22 C 6.837756 0.000000 23 C 4.756811 8.826126 0.000000 24 C 7.934557 2.536662 9.768390 0.000000 25 C 2.091528 7.702338 5.217857 8.163027 0.000000 26 C 9.018597 3.022587 11.072203 1.401366 9.328702 27 C 8.100046 3.766723 9.714126 1.400860 7.980383 28 C 10.094890 4.404377 12.174986 2.421964 10.202843 29 C 9.280868 4.948058 10.948961 2.422034 8.981842 30 C 10.212468 5.202995 12.118533 2.791745 10.044410 31 C 11.474813 6.616744 13.395561 4.229689 11.163371 32 H 4.769831 4.230475 4.838636 5.697219 5.924857 33 H 3.245674 3.817299 6.102048 4.692586 3.888671 34 H 2.642749 4.444849 5.188112 5.972089 4.134693 35 H 6.321413 4.870105 5.693999 4.863575 6.510879 36 H 5.984686 5.798454 4.302473 6.375386 6.461843 37 H 6.875254 4.677766 5.930658 5.330745 7.535834 38 H 3.770941 5.622335 5.056936 5.623190 3.251039 39 H 4.680772 7.217156 3.372257 7.354240 4.238215 40 H 4.581549 8.524512 2.163058 9.986865 5.829467 41 H 5.642165 9.388787 2.141543 9.781165 5.300245 42 H 1.081185 6.861876 4.882615 8.273706 3.152449 43 H 7.557479 1.079924 9.796745 2.941669 8.488353 44 H 3.135869 8.551705 5.751272 8.775111 1.080505 45 H 9.163350 2.727004 11.317295 2.161995 9.695376 46 H 7.454474 4.031044 8.803294 2.146696 7.218376 47 H 10.969459 5.068192 13.169640 3.406307 11.139750 48 H 9.609899 5.890297 11.100720 3.406713 9.085829 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385769 2.791378 0.000000 29 C 2.790982 1.386784 2.428621 0.000000 30 C 2.407463 2.407678 1.400223 1.399188 0.000000 31 C 3.721613 3.722274 2.455580 2.455186 1.437945 32 H 6.805462 6.152590 8.075654 7.531601 8.391760 33 H 5.792959 4.971453 6.892357 6.215804 7.073050 34 H 7.003097 6.439523 8.235454 7.760819 8.568215 35 H 6.183825 4.662731 7.124293 5.846053 6.978412 36 H 7.650983 6.349637 8.708673 7.585166 8.678881 37 H 6.461178 5.534804 7.554849 6.775510 7.690657 38 H 6.962227 5.267151 7.825005 6.357127 7.560798 39 H 8.745067 6.945516 9.631550 8.025128 9.310931 40 H 11.157812 10.230809 12.393580 11.562783 12.578048 41 H 11.162428 9.422325 12.094500 10.502119 11.793618 42 H 9.287964 8.600580 10.443873 9.836086 10.691778 43 H 2.916151 4.304177 4.246802 5.302358 5.276862 44 H 9.947515 8.448462 10.720848 9.340970 10.442472 45 H 1.084504 3.404050 2.133958 3.875361 3.386134 46 H 3.394488 1.083543 3.874843 2.148428 3.394315 47 H 2.149177 3.875443 1.084098 3.409337 2.156948 48 H 3.875156 2.150583 3.409222 1.084202 2.155496 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398677 3.329177 0.000000 34 H 9.946908 2.562133 1.782539 0.000000 35 H 8.226998 3.061651 4.269630 4.699681 0.000000 36 H 9.963464 2.502354 4.748023 4.521844 1.777478 37 H 9.003265 2.488120 4.909167 4.831493 1.774749 38 H 8.741276 4.038721 2.568041 3.507119 3.450654 39 H 10.467928 4.301024 4.513815 4.670766 3.444441 40 H 13.943091 4.520744 6.127500 4.696261 6.453686 41 H 12.943839 5.785708 6.577213 6.217389 5.484491 42 H 12.000818 4.678526 3.636374 2.534642 6.707273 43 H 6.618927 5.166566 4.632176 5.206675 5.932711 44 H 11.473327 6.864992 4.778306 5.186490 7.124824 45 H 4.587354 6.825716 5.997591 7.007232 6.639145 46 H 4.600703 5.592696 4.467655 5.939501 3.822529 47 H 2.674351 8.950999 7.787149 9.075600 8.138952 48 H 2.673183 8.068059 6.701344 8.300615 6.074533 36 37 38 39 40 36 H 0.000000 37 H 1.773963 0.000000 38 H 3.963873 4.801224 0.000000 39 H 3.095547 4.632606 2.389878 0.000000 40 H 4.975477 6.201001 5.988297 4.955792 0.000000 41 H 4.460421 6.230074 4.724717 2.501779 4.297664 42 H 6.205412 6.991620 4.582237 5.346524 4.212785 43 H 6.842708 5.654915 6.600652 8.272112 9.365423 44 H 7.148621 8.296930 3.768082 4.599064 6.604744 45 H 7.950598 6.660733 7.482374 9.248888 11.196807 46 H 5.533714 4.945715 4.345672 5.923591 9.468798 47 H 9.688879 8.460267 8.859332 10.691166 13.301443 48 H 7.840764 7.199380 6.449529 8.003738 11.902816 41 42 43 44 45 41 H 0.000000 42 H 6.128255 0.000000 43 H 10.431168 7.513073 0.000000 44 H 5.503059 4.168881 9.341033 0.000000 45 H 11.600581 9.310956 2.267233 10.393499 0.000000 46 H 8.400434 8.022380 4.773972 7.654824 4.295408 47 H 13.147637 11.271645 4.702804 11.668264 2.461264 48 H 10.446499 10.255637 6.322212 9.330440 4.959502 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484594 4.301955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894042 0.0617385 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6569124492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= 0.000003 -0.000021 0.000011 Rot= 1.000000 -0.000007 -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 3.55D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3386 3165. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3359 2815. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002184 -0.000003630 -0.000008786 2 9 0.000000465 -0.000001986 -0.000001280 3 9 -0.000000962 0.000001048 0.000001317 4 8 0.000002530 0.000000751 -0.000000748 5 7 0.000001936 0.000002375 0.000006702 6 7 0.000006057 0.000002771 -0.000001033 7 7 0.000002093 -0.000002067 0.000000657 8 7 0.000002552 -0.000001738 0.000000583 9 7 -0.000001033 0.000003012 -0.000001107 10 6 0.000002103 -0.000003869 0.000003155 11 6 -0.000002031 0.000003944 -0.000002242 12 6 -0.000001539 0.000000309 0.000002502 13 6 -0.000003367 0.000000427 -0.000007944 14 6 0.000000208 -0.000001849 -0.000004842 15 6 -0.000000551 -0.000002945 0.000007490 16 6 -0.000003760 -0.000003380 0.000005366 17 6 0.000001583 0.000002011 0.000002715 18 6 -0.000007343 -0.000002898 -0.000007084 19 6 0.000003001 -0.000000152 0.000001793 20 6 -0.000005253 0.000001069 0.000001974 21 6 0.000001644 -0.000008101 0.000004569 22 6 0.000004515 -0.000002213 0.000002497 23 6 0.000002309 0.000002303 -0.000004170 24 6 0.000001657 -0.000000418 -0.000001819 25 6 -0.000006129 0.000004645 0.000009784 26 6 0.000003800 -0.000000080 -0.000002075 27 6 -0.000001806 0.000001577 -0.000003735 28 6 -0.000003335 -0.000002063 0.000001758 29 6 0.000000698 0.000001376 0.000001950 30 6 0.000001452 0.000003012 -0.000005268 31 6 -0.000000842 0.000001277 -0.000000711 32 1 0.000000590 -0.000001115 -0.000001499 33 1 0.000000211 -0.000001764 0.000001375 34 1 0.000000788 -0.000002684 0.000000739 35 1 -0.000000009 0.000002588 -0.000001856 36 1 0.000000025 0.000002028 -0.000002511 37 1 -0.000000334 0.000001253 -0.000003915 38 1 -0.000000534 0.000002351 0.000001953 39 1 -0.000000030 0.000002843 0.000001916 40 1 0.000000053 -0.000001740 0.000000395 41 1 -0.000000681 0.000003649 0.000000886 42 1 -0.000000444 -0.000001700 0.000003901 43 1 0.000001109 -0.000003307 -0.000002666 44 1 0.000000086 0.000000866 0.000005657 45 1 0.000000527 -0.000002286 -0.000002500 46 1 0.000000397 0.000001884 -0.000000426 47 1 0.000000908 -0.000000963 -0.000002035 48 1 -0.000001129 0.000003579 -0.000001383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009784 RMS 0.000003021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005724 RMS 0.000001149 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= -3.23D-09 DEPred=-2.62D-09 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.01D-03 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00140 0.00288 0.00440 0.00514 0.00743 Eigenvalues --- 0.00908 0.00986 0.01343 0.01415 0.01526 Eigenvalues --- 0.01750 0.01780 0.01800 0.02035 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 --- 0.02416 0.02497 0.02522 0.02641 0.02800 Eigenvalues --- 0.03982 0.04727 0.04903 0.05139 0.05523 Eigenvalues --- 0.05644 0.05714 0.05815 0.06694 0.07090 Eigenvalues --- 0.07516 0.07912 0.08515 0.09261 0.12419 Eigenvalues --- 0.14768 0.15839 0.15937 0.15965 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16014 0.16080 0.16148 0.16320 0.17083 Eigenvalues --- 0.17410 0.19300 0.20334 0.22004 0.22239 Eigenvalues --- 0.22678 0.23043 0.23556 0.23898 0.24169 Eigenvalues --- 0.24245 0.24623 0.24839 0.24972 0.25008 Eigenvalues --- 0.25194 0.25479 0.25822 0.26018 0.27190 Eigenvalues --- 0.28351 0.29073 0.29353 0.30318 0.31561 Eigenvalues --- 0.31648 0.33038 0.33504 0.34055 0.34490 Eigenvalues --- 0.34523 0.34570 0.34623 0.34882 0.35305 Eigenvalues --- 0.35468 0.35478 0.35507 0.35553 0.35605 Eigenvalues --- 0.35676 0.35820 0.35895 0.36101 0.36284 Eigenvalues --- 0.37142 0.39639 0.39977 0.41901 0.42597 Eigenvalues --- 0.43052 0.43831 0.45016 0.45810 0.46618 Eigenvalues --- 0.46715 0.47185 0.47416 0.47571 0.47803 Eigenvalues --- 0.48348 0.49289 0.49436 0.52140 0.52884 Eigenvalues --- 0.53290 0.53850 0.54909 0.56728 0.61704 Eigenvalues --- 0.63710 0.66406 1.29828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.23983701D-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: 1.53183 -0.53183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015250 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 3.29677 -0.00001 -0.00000 -0.00001 -0.00002 3.29675 R2 3.24140 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55383 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00001 -0.00000 0.00000 2.53299 R5 2.65965 0.00000 0.00000 0.00000 0.00001 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54934 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74180 -0.00000 0.00000 -0.00000 0.00000 2.74180 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00001 2.53494 R10 2.44972 0.00000 -0.00000 0.00001 0.00000 2.44972 R11 2.60908 -0.00001 -0.00000 -0.00001 -0.00001 2.60907 R12 2.49820 0.00000 0.00000 0.00000 0.00001 2.49821 R13 2.49982 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56159 -0.00000 -0.00000 -0.00000 -0.00001 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93962 -0.00000 -0.00000 -0.00001 -0.00002 2.93960 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 2.89270 0.00000 0.00000 0.00000 0.00000 2.89271 R20 2.84882 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63358 0.00000 -0.00000 0.00001 0.00001 2.63359 R25 2.63711 -0.00000 -0.00000 -0.00000 -0.00001 2.63710 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 0.00000 2.06424 R28 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R29 2.61520 -0.00000 0.00000 -0.00000 -0.00000 2.61520 R30 2.63071 0.00000 0.00000 0.00000 0.00000 2.63071 R31 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R32 2.58584 0.00000 0.00000 0.00000 0.00001 2.58585 R33 2.78743 0.00000 0.00000 0.00000 0.00000 2.78743 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 -0.00001 -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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00001 2.61872 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R45 2.62064 -0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64604 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04884 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87578 -0.00000 0.00001 -0.00000 0.00001 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09781 A4 1.91334 0.00000 -0.00000 0.00000 0.00000 1.91334 A5 2.26355 -0.00000 0.00001 -0.00001 -0.00001 2.26354 A6 1.95013 -0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 0.00000 0.00000 1.79325 A8 1.79206 0.00000 -0.00000 0.00001 0.00001 1.79207 A9 1.87174 -0.00000 0.00000 -0.00001 -0.00001 1.87173 A10 1.90138 -0.00000 0.00002 -0.00001 0.00001 1.90139 A11 1.92931 0.00000 -0.00001 0.00002 0.00001 1.92931 A12 1.92117 -0.00000 0.00000 -0.00001 -0.00001 1.92117 A13 1.91103 -0.00000 0.00000 -0.00000 0.00000 1.91103 A14 1.92839 0.00000 -0.00002 0.00001 -0.00001 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 -0.00000 1.94103 A16 1.94881 -0.00000 0.00001 -0.00001 0.00000 1.94881 A17 1.85776 -0.00000 0.00001 -0.00000 0.00001 1.85776 A18 1.92104 -0.00000 0.00000 -0.00000 -0.00000 1.92104 A19 1.91103 0.00000 -0.00001 0.00001 0.00000 1.91103 A20 1.88194 0.00000 -0.00001 0.00001 -0.00000 1.88194 A21 1.92745 0.00000 0.00000 0.00001 0.00001 1.92746 A22 1.89919 -0.00000 -0.00000 0.00000 -0.00000 1.89919 A23 1.87772 -0.00000 -0.00000 0.00000 -0.00000 1.87772 A24 1.89414 -0.00000 0.00002 -0.00001 0.00001 1.89415 A25 1.95337 -0.00000 -0.00002 -0.00000 -0.00002 1.95335 A26 1.91134 0.00000 0.00000 -0.00000 -0.00000 1.91134 A27 2.13223 -0.00000 -0.00000 -0.00001 -0.00001 2.13222 A28 2.11551 0.00000 -0.00000 0.00001 0.00001 2.11551 A29 2.03544 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91789 -0.00000 -0.00000 -0.00001 -0.00001 1.91789 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00001 -0.00000 0.00000 1.91863 A33 1.90304 0.00000 -0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 -0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11381 0.00000 -0.00001 0.00001 -0.00000 2.11380 A38 2.18060 -0.00000 0.00001 -0.00001 0.00000 2.18060 A39 2.07455 0.00000 0.00001 -0.00000 0.00000 2.07456 A40 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 A41 2.15991 -0.00000 -0.00000 -0.00000 -0.00001 2.15990 A42 2.12738 0.00000 -0.00000 0.00000 0.00000 2.12738 A43 2.06346 -0.00000 -0.00000 -0.00000 -0.00001 2.06345 A44 2.09231 0.00000 0.00000 0.00000 0.00001 2.09232 A45 2.00345 0.00000 -0.00000 0.00000 0.00000 2.00345 A46 2.07640 0.00000 -0.00000 0.00000 -0.00000 2.07640 A47 2.20331 -0.00000 0.00001 -0.00000 0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 -0.00001 0.00000 -0.00001 2.11464 A50 2.12640 -0.00000 0.00001 -0.00000 0.00000 2.12640 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 0.00000 0.00000 -0.00000 0.00000 2.12465 A53 2.09166 0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92504 -0.00000 0.00000 -0.00001 -0.00000 1.92504 A55 2.13962 0.00000 0.00000 0.00001 0.00001 2.13964 A56 2.21850 -0.00000 -0.00001 -0.00000 -0.00001 2.21849 A57 1.92126 -0.00000 -0.00000 -0.00001 -0.00001 1.92125 A58 2.10963 0.00000 -0.00000 0.00000 0.00000 2.10963 A59 2.25225 0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06665 -0.00000 -0.00000 -0.00000 -0.00000 2.06665 A61 2.08191 0.00000 -0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 -0.00000 0.00000 0.00000 2.11791 A64 2.08539 0.00000 0.00000 -0.00000 0.00000 2.08540 A65 2.07988 0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 0.00000 -0.00001 -0.00000 2.00088 A67 2.12476 -0.00000 0.00000 -0.00000 0.00000 2.12476 A68 2.15753 0.00000 -0.00001 0.00001 0.00000 2.15753 A69 2.10625 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 0.00000 2.09990 A71 2.07696 -0.00000 -0.00001 0.00000 -0.00001 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 -0.00000 0.00000 2.07696 A74 2.10050 0.00000 -0.00000 0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 -0.00000 0.00000 2.08683 A76 2.10250 0.00000 -0.00000 0.00000 -0.00000 2.10249 A77 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A78 2.08716 0.00000 0.00000 0.00000 0.00001 2.08717 A79 2.10317 -0.00000 -0.00000 -0.00000 -0.00001 2.10316 A80 2.09285 0.00000 0.00000 -0.00000 0.00000 2.09285 A81 2.10050 -0.00000 -0.00000 -0.00000 -0.00001 2.10049 A82 2.09099 0.00000 0.00000 0.00000 0.00001 2.09100 A83 2.09169 0.00000 -0.00000 0.00000 0.00000 2.09169 A84 3.14172 0.00000 -0.00001 0.00001 -0.00000 3.14172 A85 3.14163 -0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00621 0.00000 -0.00000 0.00002 0.00002 0.00623 D2 -3.13838 0.00000 -0.00001 0.00003 0.00002 -3.13836 D3 -0.00612 -0.00000 0.00001 -0.00004 -0.00002 -0.00614 D4 3.12658 -0.00000 0.00002 -0.00001 0.00001 3.12659 D5 -2.90024 0.00000 0.00010 -0.00003 0.00007 -2.90017 D6 -0.82137 -0.00000 0.00011 -0.00005 0.00006 -0.82131 D7 1.30071 0.00000 0.00009 -0.00003 0.00007 1.30077 D8 3.02906 -0.00000 0.00001 0.00001 0.00002 3.02908 D9 0.01399 0.00000 -0.00003 0.00006 0.00003 0.01402 D10 -1.01981 -0.00000 -0.00004 0.00002 -0.00003 -1.01983 D11 1.05755 0.00000 -0.00002 0.00001 -0.00001 1.05754 D12 3.12689 0.00000 -0.00002 0.00001 -0.00001 3.12688 D13 1.96671 -0.00000 0.00000 -0.00004 -0.00004 1.96667 D14 -2.23912 -0.00000 0.00002 -0.00005 -0.00002 -2.23915 D15 -0.16978 -0.00000 0.00002 -0.00005 -0.00003 -0.16980 D16 -0.01981 -0.00000 0.00003 -0.00004 -0.00001 -0.01982 D17 3.12894 -0.00000 -0.00000 -0.00001 -0.00002 3.12893 D18 -3.01919 0.00000 -0.00002 0.00002 0.00000 -3.01919 D19 0.12956 0.00000 -0.00004 0.00004 -0.00000 0.12956 D20 -0.00440 0.00000 -0.00001 0.00000 -0.00000 -0.00440 D21 3.14033 -0.00000 0.00001 -0.00001 -0.00001 3.14032 D22 -0.00053 -0.00000 0.00001 -0.00003 -0.00002 -0.00055 D23 -3.13486 -0.00000 -0.00001 -0.00001 -0.00002 -3.13487 D24 -0.00404 -0.00000 0.00002 -0.00006 -0.00004 -0.00408 D25 3.13232 -0.00000 0.00001 -0.00001 -0.00000 3.13232 D26 0.01600 -0.00000 -0.00001 0.00000 -0.00001 0.01598 D27 -3.13316 -0.00000 0.00002 -0.00002 -0.00001 -3.13317 D28 -0.00733 0.00000 -0.00001 0.00004 0.00003 -0.00730 D29 3.13961 -0.00000 0.00001 -0.00001 -0.00001 3.13960 D30 -0.92889 -0.00000 0.00004 -0.00004 0.00000 -0.92889 D31 1.22446 -0.00000 0.00005 -0.00005 -0.00000 1.22446 D32 -3.00921 -0.00000 0.00005 -0.00005 -0.00000 -3.00921 D33 -2.99498 0.00000 0.00002 -0.00002 -0.00000 -2.99498 D34 -0.84162 0.00000 0.00003 -0.00003 -0.00001 -0.84163 D35 1.20789 0.00000 0.00003 -0.00003 -0.00000 1.20788 D36 1.16505 0.00000 0.00004 -0.00003 0.00001 1.16506 D37 -2.96478 -0.00000 0.00005 -0.00004 0.00001 -2.96478 D38 -0.91527 -0.00000 0.00005 -0.00004 0.00001 -0.91527 D39 1.29055 0.00000 -0.00004 0.00002 -0.00003 1.29052 D40 -0.78988 0.00000 -0.00005 0.00001 -0.00004 -0.78992 D41 -2.90116 0.00000 -0.00006 0.00002 -0.00003 -2.90119 D42 -2.94488 -0.00000 -0.00003 -0.00001 -0.00003 -2.94491 D43 1.25788 -0.00000 -0.00004 -0.00001 -0.00004 1.25784 D44 -0.85340 -0.00000 -0.00004 0.00000 -0.00004 -0.85344 D45 -0.83209 -0.00000 -0.00003 -0.00001 -0.00004 -0.83212 D46 -2.91251 -0.00000 -0.00004 -0.00001 -0.00005 -2.91256 D47 1.25939 -0.00000 -0.00004 -0.00000 -0.00005 1.25935 D48 -3.04263 -0.00000 -0.00003 -0.00002 -0.00005 -3.04268 D49 0.10022 -0.00000 -0.00005 -0.00001 -0.00006 0.10016 D50 1.18223 -0.00000 -0.00003 -0.00001 -0.00004 1.18218 D51 -1.95811 -0.00000 -0.00005 -0.00000 -0.00006 -1.95817 D52 -0.93658 0.00000 -0.00003 -0.00001 -0.00003 -0.93662 D53 2.20627 0.00000 -0.00005 0.00000 -0.00005 2.20622 D54 1.10602 -0.00000 0.00002 0.00002 0.00004 1.10606 D55 -0.99513 0.00000 0.00003 0.00002 0.00004 -0.99509 D56 -3.08744 -0.00000 0.00003 0.00002 0.00004 -3.08740 D57 -1.06313 0.00000 0.00001 0.00003 0.00004 -1.06309 D58 3.11891 0.00000 0.00002 0.00003 0.00005 3.11895 D59 1.02659 0.00000 0.00001 0.00003 0.00004 1.02664 D60 -3.12896 0.00000 0.00002 0.00002 0.00004 -3.12892 D61 1.05307 0.00000 0.00003 0.00002 0.00005 1.05312 D62 -1.03924 0.00000 0.00003 0.00002 0.00005 -1.03920 D63 1.86188 0.00000 0.00004 -0.00001 0.00003 1.86192 D64 -1.28306 0.00000 0.00003 0.00001 0.00004 -1.28302 D65 -2.25666 -0.00000 0.00004 -0.00002 0.00003 -2.25663 D66 0.88159 -0.00000 0.00003 -0.00000 0.00003 0.88162 D67 -0.17300 0.00000 0.00003 -0.00001 0.00003 -0.17298 D68 2.96524 0.00000 0.00002 0.00001 0.00003 2.96527 D69 0.00760 0.00000 -0.00001 0.00001 -0.00000 0.00760 D70 3.14045 -0.00000 -0.00001 0.00000 -0.00001 3.14044 D71 -3.13519 0.00000 0.00001 0.00000 0.00001 -3.13519 D72 -0.00235 -0.00000 0.00001 -0.00001 0.00000 -0.00234 D73 3.14045 0.00000 0.00001 -0.00000 0.00001 3.14046 D74 0.00765 0.00000 0.00001 0.00000 0.00001 0.00766 D75 0.00005 0.00000 -0.00001 0.00001 -0.00000 0.00005 D76 -3.13276 -0.00000 -0.00001 0.00001 -0.00000 -3.13276 D77 3.13597 -0.00000 -0.00000 -0.00000 -0.00001 3.13597 D78 -0.00400 -0.00000 -0.00000 -0.00000 -0.00001 -0.00401 D79 0.00301 0.00000 -0.00001 0.00000 -0.00000 0.00300 D80 -3.13697 0.00000 -0.00001 0.00001 -0.00000 -3.13697 D81 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 0.00000 0.00001 -0.00001 0.00000 3.13406 D84 -0.00701 -0.00000 0.00000 -0.00001 -0.00000 -0.00701 D85 0.00515 0.00000 -0.00002 0.00004 0.00003 0.00518 D86 -3.12661 0.00000 -0.00002 0.00002 -0.00001 -3.12662 D87 3.13887 0.00000 0.00001 0.00002 0.00003 3.13890 D88 0.00710 0.00000 0.00000 -0.00001 -0.00000 0.00710 D89 -2.95669 -0.00000 -0.00020 -0.00006 -0.00026 -2.95695 D90 0.18497 -0.00000 -0.00021 -0.00005 -0.00026 0.18471 D91 0.19308 -0.00000 -0.00023 -0.00003 -0.00026 0.19282 D92 -2.94844 -0.00000 -0.00023 -0.00003 -0.00026 -2.94870 D93 3.14103 0.00000 -0.00000 0.00000 0.00000 3.14104 D94 -0.00140 -0.00000 0.00000 -0.00000 0.00000 -0.00140 D95 -0.00219 0.00000 -0.00000 0.00000 -0.00000 -0.00219 D96 3.13856 -0.00000 0.00000 -0.00000 -0.00000 3.13856 D97 3.14004 -0.00000 0.00001 -0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 0.00000 0.00001 -0.00001 0.00000 -0.00206 D100 3.14038 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13346 -0.00000 -0.00001 0.00000 -0.00001 -3.13347 D102 0.02112 -0.00000 -0.00002 -0.00000 -0.00002 0.02110 D103 0.00806 -0.00000 -0.00001 -0.00000 -0.00001 0.00805 D104 -3.12055 -0.00000 -0.00002 -0.00000 -0.00002 -3.12057 D105 3.13517 -0.00000 0.00001 -0.00000 0.00001 3.13518 D106 -0.00354 -0.00000 0.00001 -0.00000 0.00000 -0.00353 D107 -0.00635 0.00000 0.00001 0.00000 0.00001 -0.00634 D108 3.13812 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00444 0.00000 0.00001 0.00000 0.00001 -0.00443 D110 -3.13946 0.00000 -0.00000 0.00000 -0.00000 -3.13947 D111 3.12434 0.00000 0.00002 0.00000 0.00002 3.12436 D112 -0.01069 0.00000 0.00001 0.00000 0.00001 -0.01068 D113 0.00106 0.00000 -0.00000 0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00097 0.00000 -0.00000 0.00000 -0.00000 -0.00097 D118 -3.13942 -0.00000 -0.00001 0.00000 -0.00001 -3.13943 D119 3.13409 0.00000 0.00001 0.00000 0.00001 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14110 -0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D124 -0.00220 0.00000 0.00000 0.00000 0.00001 -0.00219 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000955 0.000006 NO RMS Displacement 0.000153 0.000004 NO Predicted change in Energy=-9.491868D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757893 -1.550521 2.613078 2 9 0 -3.555512 -0.924490 1.740370 3 9 0 -6.938743 -0.986861 -1.491336 4 8 0 -0.783491 0.306890 -1.221777 5 7 0 -2.203952 2.004665 0.784496 6 7 0 1.569239 -1.036903 0.238648 7 7 0 -1.994819 2.742598 -0.325311 8 7 0 -3.829770 3.466437 0.764863 9 7 0 8.696930 0.780201 -1.731212 10 6 0 -1.506694 -0.179463 -0.116654 11 6 0 -0.867553 -1.537801 0.291044 12 6 0 -1.387891 0.834087 1.046982 13 6 0 -2.976277 -0.397538 -0.489807 14 6 0 -0.783513 -2.491145 -0.903646 15 6 0 0.498759 -1.349432 0.899623 16 6 0 -3.934641 -0.764465 0.453123 17 6 0 -3.420292 -0.237553 -1.803069 18 6 0 2.669153 -0.932593 1.066615 19 6 0 -5.270062 -0.968608 0.152855 20 6 0 -4.752041 -0.433372 -2.158147 21 6 0 -3.306700 2.438691 1.412991 22 6 0 2.416260 -1.173595 2.389645 23 6 0 -5.651818 -0.795630 -1.168965 24 6 0 3.973943 -0.574147 0.479417 25 6 0 -2.993564 3.608105 -0.292565 26 6 0 5.158137 -0.666543 1.223044 27 6 0 4.034323 -0.131867 -0.848419 28 6 0 6.375407 -0.317059 0.660495 29 6 0 5.247143 0.218626 -1.422350 30 6 0 6.421044 0.127699 -0.666434 31 6 0 7.681715 0.489126 -1.256149 32 1 0 -1.519439 -1.969349 1.057752 33 1 0 -0.343583 1.144339 1.131941 34 1 0 -1.719030 0.407366 1.993603 35 1 0 -0.125270 -2.073300 -1.666067 36 1 0 -1.773597 -2.651091 -1.336512 37 1 0 -0.383502 -3.455351 -0.583020 38 1 0 -1.026600 1.241730 -1.341694 39 1 0 -2.695085 0.039383 -2.559145 40 1 0 -5.980297 -1.249164 0.920351 41 1 0 -5.093607 -0.310193 -3.178681 42 1 0 -3.674749 1.985665 2.323084 43 1 0 3.095558 -1.143214 3.228612 44 1 0 -3.115101 4.364884 -1.054147 45 1 0 5.135410 -1.025192 2.246275 46 1 0 3.117460 -0.064550 -1.421912 47 1 0 7.289618 -0.391763 1.238343 48 1 0 5.290802 0.563077 -2.449454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445109 0.000000 3 F 8.740831 4.679109 0.000000 4 O 4.531220 4.239659 6.295521 0.000000 5 N 4.975498 3.364574 6.045402 2.987520 0.000000 6 N 2.561250 5.341430 8.682229 3.077980 4.877094 7 N 5.885781 4.488912 6.301656 2.864200 1.349057 8 N 7.045028 4.506337 5.881157 4.817602 2.186424 9 N 9.345236 12.848353 15.737036 9.505889 11.254213 10 C 3.802576 2.863784 5.661166 1.407430 2.463464 11 C 2.834444 3.114773 6.351359 2.387170 3.818182 12 C 3.569790 2.876102 6.369526 2.406346 1.450898 13 C 4.990118 2.363658 4.129347 2.416673 2.826820 14 C 3.953233 4.138744 6.363577 2.816062 5.007971 15 C 1.744567 4.162276 7.820779 2.981260 4.309045 16 C 5.225243 1.351425 3.585388 3.725968 3.282251 17 C 6.219604 3.611942 3.610836 2.754458 3.633527 18 C 2.535015 6.261028 9.942723 4.323634 5.696861 19 C 6.536632 2.337056 2.342689 4.862697 4.317447 20 C 7.373736 4.107470 2.352159 4.144172 4.593031 21 C 5.820217 3.388225 5.775921 4.225300 1.341431 22 C 1.715278 6.012127 10.129806 5.047040 5.833027 23 C 7.480514 3.588221 1.340399 4.991887 4.852364 24 C 3.981054 7.642344 11.096888 5.128691 6.701472 25 C 7.009109 4.999303 6.173751 4.079936 2.086761 26 C 4.698485 8.732802 12.401813 6.498282 7.843980 27 C 4.972881 8.058268 11.025087 4.852138 6.793177 28 C 6.073753 10.007910 13.503541 7.428465 8.888823 29 C 6.290304 9.423176 12.245562 6.034614 7.973639 30 C 6.755953 10.316563 13.431554 7.228129 8.945320 31 C 8.189651 11.715489 14.696654 8.467237 10.207227 32 H 2.789390 2.388156 6.068936 3.304411 4.041783 33 H 3.266387 3.868685 7.410785 2.536696 2.078906 34 H 3.217486 2.282681 6.429158 3.350223 2.061177 35 H 4.400495 4.968917 6.901761 2.509174 5.191915 36 H 4.818605 3.952666 5.428846 3.121397 5.134193 37 H 3.891812 4.676007 7.063262 3.836985 5.915733 38 H 5.159583 4.537291 6.320003 0.973349 2.547333 39 H 6.418936 4.489455 4.494667 2.348255 3.909408 40 H 6.954087 2.580199 2.608382 5.832393 4.986646 41 H 8.326039 5.190390 2.590278 4.773611 5.423600 42 H 5.677765 2.970316 5.834327 4.872751 2.128581 43 H 2.451420 6.819050 11.090066 6.079128 6.630811 44 H 7.964963 5.998396 6.591854 4.683142 3.127529 45 H 4.424157 8.706216 12.639477 6.988220 8.073602 46 H 4.904775 7.434251 10.098649 3.923703 6.121055 47 H 6.774662 10.869805 14.500053 8.468494 9.801873 48 H 7.116445 9.900745 12.364549 6.202408 8.289025 6 7 8 9 10 6 N 0.000000 7 N 5.225436 0.000000 8 N 7.050267 2.253768 0.000000 9 N 7.614867 10.960887 13.052374 0.000000 10 C 3.212912 2.969890 4.412068 10.375051 0.000000 11 C 2.488292 4.469053 5.834520 10.046989 1.555570 12 C 3.591465 2.427749 3.601615 10.460634 1.547723 13 C 4.647703 3.294051 4.151259 11.797962 1.531820 14 C 2.992506 5.403129 6.896114 10.063069 2.546806 15 C 1.296337 4.946019 6.476645 8.869421 2.534460 16 C 5.514790 4.082690 4.243668 12.911773 2.561601 17 C 5.450045 3.618984 4.525649 12.160101 2.551319 18 C 1.380660 6.098945 7.853568 6.862622 4.405114 19 C 6.840180 4.972817 4.703044 14.201581 3.854650 20 C 6.787301 4.587848 4.960150 13.510361 3.842453 21 C 6.101935 2.198883 1.322851 12.518934 3.526268 22 C 2.315797 6.493472 7.948756 7.761803 4.760189 23 C 7.360927 5.157950 5.022426 14.445965 4.320772 24 C 2.460633 6.875646 8.792368 5.387740 5.527066 25 C 6.532799 1.321993 1.355531 12.113397 4.072763 26 C 3.739838 8.073687 9.903228 4.831537 6.815571 27 C 2.842086 6.699758 8.797411 4.832296 5.589331 28 C 4.878052 8.966271 10.884456 3.509089 7.921516 29 C 4.226375 7.747254 9.885471 3.508816 6.890401 30 C 5.071044 8.819344 10.875430 2.595990 7.952713 31 C 6.474994 9.978973 12.060811 1.158046 9.282904 32 H 3.328711 4.933689 5.913644 10.941323 2.140813 33 H 3.035568 2.721139 4.204805 9.490053 2.159692 34 H 3.997310 3.302533 3.914453 11.068219 2.200600 35 H 2.751985 5.337202 7.093761 9.272428 2.809917 36 H 4.032528 5.492117 6.787325 11.025492 2.769157 37 H 3.215155 6.409159 7.848866 10.085261 3.494352 38 H 3.798424 2.055015 4.152670 9.742267 1.936750 39 H 5.212532 3.575997 4.907264 11.446059 2.725055 40 H 7.583222 5.776666 5.185156 15.052245 4.715163 41 H 7.523281 5.202282 5.604619 13.909099 4.717949 42 H 6.401578 3.226315 2.155173 13.074743 3.916704 43 H 3.358696 7.324060 8.676354 7.724943 5.770645 44 H 7.265925 2.101915 2.150990 12.362542 4.910902 45 H 4.092466 8.464600 10.136260 5.635980 7.100439 46 H 2.469802 5.934477 8.094064 5.651526 4.806215 47 H 5.842802 9.923205 11.779248 3.488880 8.902594 48 H 4.861673 7.895731 10.096840 3.487796 7.224906 11 12 13 14 15 11 C 0.000000 12 C 2.543235 0.000000 13 C 2.521238 2.530136 0.000000 14 C 1.530756 3.902229 3.059847 0.000000 15 C 1.507534 2.889450 3.861669 2.489881 0.000000 16 C 3.167230 3.064959 1.393633 3.840814 4.494061 17 C 3.548582 3.660855 1.395494 3.583329 4.888740 18 C 3.670978 4.425060 5.880443 4.269885 2.216360 19 C 4.441302 4.372691 2.449609 4.854219 5.829407 20 C 4.723087 4.816307 2.436798 4.642997 6.144919 21 C 4.797988 2.527953 3.431328 6.003046 5.393973 22 C 3.914103 4.506118 6.162221 4.777054 2.434727 23 C 5.056840 5.074196 2.788952 5.161934 6.512706 24 C 4.940060 5.572658 7.019696 5.312356 3.585323 25 C 5.598291 3.473867 4.010534 6.516026 6.180195 26 C 6.159274 6.718137 8.317145 6.569260 4.720248 27 C 5.225268 5.824605 7.024792 5.364773 4.127752 28 C 7.354399 7.857691 9.422508 7.643515 5.971430 29 C 6.588647 7.106340 8.299032 6.631796 5.513394 30 C 7.537527 8.025849 9.413645 7.669436 6.301422 31 C 8.921447 9.363822 10.722231 8.981444 7.721561 32 H 1.095002 2.806541 2.643464 2.158921 2.117174 33 H 2.859287 1.092728 3.455217 4.189737 2.642424 34 H 2.721652 1.089878 2.897561 4.203642 3.033434 35 H 2.160563 4.172259 3.509987 1.090488 2.737912 36 H 2.170085 4.239844 2.691068 1.092347 3.443576 37 H 2.162242 4.697337 4.010160 1.092017 2.722408 38 H 3.227525 2.449994 2.685917 3.766342 3.750246 39 H 3.735098 3.917200 2.133572 3.577479 4.908413 40 H 5.159407 5.044419 3.426069 5.645887 6.479864 41 H 5.604065 5.735672 3.423560 5.339406 6.999081 42 H 4.942099 2.860820 3.752316 6.229997 5.528769 43 H 4.948864 5.363818 7.158900 5.825776 3.494293 44 H 6.457762 4.456963 4.797751 7.243209 7.037799 45 H 6.334134 6.888300 8.583679 6.863283 4.839125 46 H 4.580941 5.215475 6.173600 4.623262 3.728009 47 H 8.291575 8.765756 10.410337 8.612256 6.866413 48 H 7.060408 7.543437 8.550298 6.972452 6.151234 16 17 18 19 20 16 C 0.000000 17 C 2.373308 0.000000 18 C 6.634361 6.767534 0.000000 19 C 1.383902 2.789575 7.991708 0.000000 20 C 2.756174 1.392114 8.106938 2.428076 0.000000 21 C 3.402332 4.185479 6.869960 4.129458 4.805288 22 C 6.652177 7.247094 1.368373 8.007796 8.521437 23 C 2.362379 2.386052 8.617142 1.386674 1.385391 24 C 7.910917 7.745822 1.475046 9.258178 9.116982 25 C 4.534429 4.153650 7.384557 5.130998 4.786040 26 C 9.125841 9.106637 2.508045 10.487320 10.473703 27 C 8.099296 7.516237 2.484393 9.395439 8.888560 28 C 10.321835 10.101050 3.778906 11.674724 11.479477 29 C 9.422793 8.687778 3.763812 10.700579 10.047397 30 C 10.454166 9.913489 4.266657 11.770943 11.286180 31 C 11.808168 11.139199 5.704585 13.109493 12.500516 32 H 2.765957 3.846642 4.315003 3.985911 4.811543 33 H 4.123109 4.471023 3.659849 5.449160 5.722618 34 H 2.941972 4.210099 4.680914 4.229833 5.209897 35 H 4.551409 3.774375 4.071556 5.567559 4.933409 36 H 3.381163 2.958791 5.335380 4.156228 3.803221 37 H 4.574390 4.589644 4.290024 5.532076 5.540534 38 H 3.962687 2.851475 4.917950 5.012607 4.165510 39 H 3.355060 1.083638 6.547207 3.873177 2.148341 40 H 2.153588 3.872208 8.656477 1.082680 3.413397 41 H 3.839214 2.167387 8.869632 3.400555 1.083203 42 H 3.335793 4.693888 7.095072 3.997830 5.205164 43 H 7.567727 8.282171 2.213688 8.914840 9.544940 44 H 5.408672 4.672949 8.125177 5.877656 5.188607 45 H 9.249281 9.498295 2.735433 10.614116 10.840243 46 H 7.330605 6.551139 2.673434 8.581826 7.912467 47 H 11.257862 11.134457 4.655178 12.619691 12.511572 48 H 9.761973 8.771658 4.633876 10.984076 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837744 0.000000 23 C 4.756775 8.826123 0.000000 24 C 7.934514 2.536667 9.768392 0.000000 25 C 2.091532 7.702280 5.217975 8.162925 0.000000 26 C 9.018426 3.022573 11.072194 1.401368 9.328447 27 C 8.100146 3.766748 9.714147 1.400860 7.980449 28 C 10.094732 4.404368 12.174978 2.421965 10.202591 29 C 9.280952 4.948078 10.948984 2.422034 8.981884 30 C 10.212429 5.203006 12.118542 2.791750 10.044295 31 C 11.474771 6.616756 13.395569 4.229694 11.163248 32 H 4.769833 4.230472 4.838639 5.697219 5.924896 33 H 3.245674 3.817247 6.102049 4.692548 3.888671 34 H 2.642742 4.444875 5.188049 5.972107 4.134698 35 H 6.321405 4.870077 5.694057 4.863549 6.510913 36 H 5.984651 5.798460 4.302488 6.375383 6.461863 37 H 6.875236 4.677800 5.930649 5.330800 7.535860 38 H 3.770923 5.622275 5.057005 5.623103 3.251053 39 H 4.680664 7.217180 3.372257 7.354264 4.238189 40 H 4.581603 8.524477 2.163061 9.986839 5.829648 41 H 5.642061 9.388814 2.141543 9.781197 5.300273 42 H 1.081185 6.861906 4.882500 8.273707 3.152451 43 H 7.557475 1.079924 9.796738 2.941678 8.488294 44 H 3.135873 8.551632 5.751435 8.774987 1.080506 45 H 9.163081 2.726967 11.317280 2.161998 9.695018 46 H 7.454712 4.031083 8.803334 2.146697 7.218618 47 H 10.969226 5.068172 13.169624 3.406308 11.139410 48 H 9.610070 5.890322 11.100750 3.406711 9.085983 26 27 28 29 30 26 C 0.000000 27 C 2.416567 0.000000 28 C 1.385766 2.791378 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407463 2.407681 1.400225 1.399186 0.000000 31 C 3.721614 3.722276 2.455584 2.455185 1.437944 32 H 6.805487 6.152569 8.075672 7.531585 8.391764 33 H 5.792798 4.971578 6.892226 6.215912 7.073040 34 H 7.003033 6.439638 8.235404 7.760923 8.568245 35 H 6.183875 4.662610 7.124330 5.845951 6.978388 36 H 7.651058 6.349540 8.708732 7.585079 8.678872 37 H 6.461352 5.534724 7.555002 6.775451 7.690712 38 H 6.962065 5.267166 7.824851 6.357130 7.560718 39 H 8.745077 6.945563 9.631560 8.025173 9.310959 40 H 11.157767 10.230812 12.393537 11.562787 12.578032 41 H 11.162456 9.422369 12.094528 10.502165 11.793657 42 H 9.287851 8.600708 10.443773 9.836201 10.691787 43 H 2.916119 4.304218 4.246784 5.302393 5.276880 44 H 9.947227 8.448513 10.720557 9.340993 10.442324 45 H 1.084504 3.404050 2.133951 3.875355 3.386132 46 H 3.394488 1.083542 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409335 2.156950 48 H 3.875152 2.150580 3.409221 1.084202 2.155496 31 32 33 34 35 31 C 0.000000 32 H 9.800993 0.000000 33 H 8.398671 3.329143 0.000000 34 H 9.946938 2.562114 1.782539 0.000000 35 H 8.226972 3.061651 4.269627 4.699677 0.000000 36 H 9.963450 2.502372 4.747998 4.521814 1.777478 37 H 9.003317 2.488109 4.909157 4.831480 1.774750 38 H 8.741195 4.038719 2.568047 3.507110 3.450658 39 H 10.467952 4.301056 4.513823 4.670718 3.444556 40 H 13.943076 4.520707 6.127493 4.696206 6.453689 41 H 12.943875 5.785744 6.577222 6.217329 5.484608 42 H 12.000825 4.678521 3.636388 2.534644 6.707260 43 H 6.618946 5.166560 4.632129 5.206708 5.932679 44 H 11.473166 6.865039 4.778306 5.186496 7.124868 45 H 4.587353 6.825763 5.997330 7.007097 6.639255 46 H 4.600701 5.592659 4.467930 5.939704 3.822302 47 H 2.674359 8.951027 7.786956 9.075503 8.139025 48 H 2.673183 8.068027 6.701533 8.300768 6.074373 36 37 38 39 40 36 H 0.000000 37 H 1.773964 0.000000 38 H 3.963847 4.801221 0.000000 39 H 3.095581 4.632672 2.389909 0.000000 40 H 4.975455 6.200926 5.988364 4.955791 0.000000 41 H 4.460477 6.230133 4.724778 2.501787 4.297667 42 H 6.205363 6.991595 4.582219 5.346393 4.212758 43 H 6.842713 5.654943 6.600594 8.272135 9.365385 44 H 7.148654 8.296967 3.768104 4.599063 6.604962 45 H 7.950741 6.661004 7.482167 9.248893 11.196748 46 H 5.533527 4.945504 4.345807 5.923662 9.468827 47 H 9.688978 8.460479 8.859141 10.691168 13.301386 48 H 7.840615 7.199240 6.449595 8.003791 11.902834 41 42 43 44 45 41 H 0.000000 42 H 6.128094 0.000000 43 H 10.431192 7.513117 0.000000 44 H 5.503132 4.168882 9.340956 0.000000 45 H 11.600610 9.310749 2.267137 10.393105 0.000000 46 H 8.400488 8.022624 4.774032 7.655061 4.295411 47 H 13.147662 11.271476 4.702764 11.667878 2.461254 48 H 10.446546 10.255827 6.322259 9.330586 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617388 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6556260841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3569 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 944. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 5 cycles NFock= 5 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 -0.000000266 -0.000001633 -0.000004987 2 9 0.000000145 -0.000002306 -0.000000337 3 9 0.000000735 0.000001334 0.000001455 4 8 -0.000000752 0.000002431 0.000000862 5 7 0.000001930 0.000000147 0.000002496 6 7 0.000003985 0.000000836 -0.000002310 7 7 0.000004802 0.000000803 0.000004120 8 7 0.000001441 0.000000688 0.000005421 9 7 0.000000112 0.000003473 -0.000001654 10 6 0.000000313 -0.000001165 0.000001327 11 6 -0.000000650 -0.000000626 -0.000002355 12 6 -0.000002141 -0.000000213 0.000001846 13 6 0.000000368 0.000001512 -0.000004158 14 6 0.000000033 -0.000000522 -0.000004182 15 6 -0.000001448 -0.000003287 0.000004334 16 6 -0.000003613 -0.000002118 0.000002310 17 6 0.000000810 0.000002116 0.000002021 18 6 -0.000004179 -0.000000229 -0.000004091 19 6 0.000003625 -0.000000463 0.000003114 20 6 -0.000002468 0.000001669 0.000001895 21 6 -0.000001496 -0.000004806 0.000003574 22 6 0.000003075 -0.000004181 -0.000000295 23 6 -0.000001029 0.000001551 -0.000003756 24 6 0.000001147 -0.000000184 -0.000001377 25 6 -0.000005793 -0.000002411 0.000006348 26 6 0.000001948 -0.000000955 -0.000001622 27 6 -0.000000776 0.000001466 -0.000002566 28 6 -0.000000774 -0.000001164 0.000000241 29 6 0.000000105 0.000001873 -0.000000006 30 6 0.000000524 0.000002603 -0.000003886 31 6 -0.000001958 0.000000587 0.000000146 32 1 0.000001089 -0.000001100 -0.000002159 33 1 0.000000290 -0.000001744 0.000000768 34 1 0.000001181 -0.000002026 0.000000868 35 1 -0.000000168 0.000002252 -0.000001976 36 1 0.000000162 0.000001632 -0.000002568 37 1 -0.000000096 0.000000973 -0.000003765 38 1 -0.000000871 0.000001340 0.000001863 39 1 -0.000000146 0.000003034 0.000001086 40 1 -0.000000297 -0.000001639 -0.000000257 41 1 -0.000000790 0.000003506 0.000000846 42 1 0.000000535 -0.000002157 0.000003811 43 1 0.000001054 -0.000003915 -0.000002244 44 1 0.000000202 0.000000804 0.000005959 45 1 0.000000448 -0.000002267 -0.000002627 46 1 -0.000000039 0.000001937 -0.000000396 47 1 0.000000467 -0.000000898 -0.000002342 48 1 -0.000000775 0.000003442 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006348 RMS 0.000002302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003082 RMS 0.000000721 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= -1.05D-09 DEPred=-9.49D-10 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.96D-04 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00110 0.00273 0.00446 0.00516 0.00742 Eigenvalues --- 0.00895 0.00973 0.01342 0.01407 0.01525 Eigenvalues --- 0.01668 0.01794 0.01805 0.02053 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02178 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 --- 0.02412 0.02501 0.02590 0.02798 0.03177 Eigenvalues --- 0.04030 0.04874 0.05023 0.05254 0.05595 Eigenvalues --- 0.05644 0.05717 0.05826 0.06708 0.07178 Eigenvalues --- 0.07586 0.08150 0.08505 0.09272 0.12577 Eigenvalues --- 0.14855 0.15516 0.15927 0.15952 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16016 0.16066 0.16168 0.16354 0.17107 Eigenvalues --- 0.17457 0.19301 0.20383 0.21373 0.22012 Eigenvalues --- 0.22532 0.22750 0.23467 0.23926 0.24127 Eigenvalues --- 0.24254 0.24684 0.24862 0.24982 0.25086 Eigenvalues --- 0.25223 0.25281 0.25985 0.26033 0.27414 Eigenvalues --- 0.28386 0.28469 0.29402 0.30261 0.31438 Eigenvalues --- 0.32030 0.32835 0.33518 0.34043 0.34516 Eigenvalues --- 0.34540 0.34571 0.34659 0.34888 0.35218 Eigenvalues --- 0.35471 0.35479 0.35548 0.35557 0.35614 Eigenvalues --- 0.35647 0.35722 0.35896 0.36101 0.36278 Eigenvalues --- 0.37090 0.39872 0.40257 0.41902 0.42630 Eigenvalues --- 0.43115 0.43617 0.44517 0.45805 0.46428 Eigenvalues --- 0.46704 0.47050 0.47320 0.47575 0.47640 Eigenvalues --- 0.48226 0.49170 0.49403 0.51587 0.52627 Eigenvalues --- 0.53099 0.53545 0.55035 0.56812 0.61421 Eigenvalues --- 0.63862 0.66564 1.30285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.78557508D-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= 1.10280689D-03 Quartic linear search produced a step of 0.01285. Iteration 1 RMS(Cart)= 0.00007594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29675 -0.00000 -0.00000 -0.00001 -0.00002 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53299 -0.00000 0.00000 0.00000 0.00000 2.53299 R5 2.65966 -0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74180 -0.00000 0.00000 -0.00000 -0.00000 2.74180 R9 2.53494 0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44972 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60907 -0.00000 -0.00000 -0.00001 -0.00001 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00001 -0.00001 2.56158 R15 2.18839 0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 -0.00000 -0.00001 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00001 0.00001 2.63359 R25 2.63710 -0.00000 -0.00000 -0.00001 -0.00001 2.63710 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63071 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 2.78744 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 2.61801 -0.00000 -0.00000 -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 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R45 2.62064 -0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64604 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A4 1.91334 0.00000 0.00000 0.00001 0.00001 1.91335 A5 2.26354 -0.00000 -0.00000 -0.00001 -0.00001 2.26354 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00001 -0.00001 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87173 0.00000 -0.00000 0.00000 0.00000 1.87174 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91103 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 -0.00000 -0.00000 -0.00000 1.92838 A15 1.94103 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92104 -0.00000 -0.00000 -0.00000 -0.00000 1.92104 A19 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88194 0.00000 -0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 -0.00000 0.00000 0.00000 1.89920 A23 1.87772 0.00000 -0.00000 0.00000 0.00000 1.87772 A24 1.89415 -0.00000 0.00000 0.00000 0.00000 1.89415 A25 1.95335 0.00000 -0.00000 -0.00000 -0.00000 1.95335 A26 1.91134 -0.00000 -0.00000 0.00000 0.00000 1.91134 A27 2.13222 0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91789 -0.00000 -0.00000 -0.00001 -0.00001 1.91788 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11380 0.00000 -0.00000 0.00000 0.00000 2.11381 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 2.04869 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 -0.00000 -0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 0.00000 -0.00000 0.00000 0.00000 2.07640 A47 2.20331 -0.00000 0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11464 0.00000 -0.00000 0.00000 0.00000 2.11464 A50 2.12640 -0.00000 0.00000 -0.00000 -0.00000 2.12640 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92504 -0.00000 -0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 0.00000 0.00000 0.00001 0.00001 2.13964 A56 2.21849 -0.00000 -0.00000 -0.00001 -0.00001 2.21848 A57 1.92125 -0.00000 -0.00000 -0.00001 -0.00001 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10964 A59 2.25226 0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06665 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08540 0.00000 0.00000 0.00000 0.00000 2.08540 A65 2.07988 0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 0.00000 -0.00000 0.00000 0.00000 2.00088 A67 2.12476 -0.00000 0.00000 -0.00001 -0.00001 2.12476 A68 2.15753 0.00000 0.00000 0.00000 0.00000 2.15753 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10572 -0.00000 -0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 0.00000 -0.00000 0.00000 0.00000 2.10050 A75 2.08683 -0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10249 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D124 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00219 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000473 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-4.943024D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757893 -1.550550 2.613057 2 9 0 -3.555497 -0.924535 1.740365 3 9 0 -6.938758 -0.986815 -1.491309 4 8 0 -0.783497 0.306908 -1.221779 5 7 0 -2.203945 2.004659 0.784513 6 7 0 1.569238 -1.036884 0.238644 7 7 0 -1.994799 2.742612 -0.325278 8 7 0 -3.829789 3.466399 0.764870 9 7 0 8.696939 0.780198 -1.731207 10 6 0 -1.506694 -0.179460 -0.116657 11 6 0 -0.867552 -1.537798 0.291026 12 6 0 -1.387887 0.834080 1.046988 13 6 0 -2.976282 -0.397528 -0.489807 14 6 0 -0.783502 -2.491131 -0.903676 15 6 0 0.498759 -1.349436 0.899614 16 6 0 -3.934638 -0.764481 0.453126 17 6 0 -3.420309 -0.237501 -1.803057 18 6 0 2.669152 -0.932594 1.066607 19 6 0 -5.270060 -0.968612 0.152863 20 6 0 -4.752064 -0.433309 -2.158130 21 6 0 -3.306717 2.438649 1.412990 22 6 0 2.416269 -1.173645 2.389632 23 6 0 -5.651828 -0.795595 -1.168950 24 6 0 3.973946 -0.574147 0.479413 25 6 0 -2.993582 3.608079 -0.292553 26 6 0 5.158121 -0.666409 1.223088 27 6 0 4.034350 -0.132001 -0.848468 28 6 0 6.375393 -0.316932 0.660543 29 6 0 5.247174 0.218485 -1.422394 30 6 0 6.421055 0.127690 -0.666432 31 6 0 7.681726 0.489115 -1.256144 32 1 0 -1.519437 -1.969358 1.057728 33 1 0 -0.343578 1.144327 1.131951 34 1 0 -1.719028 0.407349 1.993603 35 1 0 -0.125232 -2.073287 -1.666073 36 1 0 -1.773579 -2.651050 -1.336569 37 1 0 -0.383519 -3.455349 -0.583053 38 1 0 -1.026600 1.241752 -1.341677 39 1 0 -2.695105 0.039459 -2.559127 40 1 0 -5.980290 -1.249188 0.920357 41 1 0 -5.093639 -0.310096 -3.178656 42 1 0 -3.674779 1.985613 2.323073 43 1 0 3.095572 -1.143304 3.228596 44 1 0 -3.115116 4.364865 -1.054129 45 1 0 5.135376 -1.024942 2.246360 46 1 0 3.117504 -0.064783 -1.421998 47 1 0 7.289587 -0.391531 1.238430 48 1 0 5.290849 0.562830 -2.449533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445089 0.000000 3 F 8.740827 4.679108 0.000000 4 O 4.531225 4.239662 6.295523 0.000000 5 N 4.975497 3.364598 6.045390 2.987515 0.000000 6 N 2.561244 5.341413 8.682238 3.077982 4.877076 7 N 5.885777 4.488945 6.301666 2.864197 1.349057 8 N 7.045027 4.506344 5.881084 4.817578 2.186422 9 N 9.345238 12.848350 15.737055 9.505902 11.254218 10 C 3.802575 2.863784 5.661168 1.407431 2.463462 11 C 2.834442 3.114759 6.351366 2.387171 3.818178 12 C 3.569791 2.876114 6.369520 2.406346 1.450896 13 C 4.990119 2.363660 4.129344 2.416676 2.826818 14 C 3.953227 4.138735 6.363604 2.816063 5.007971 15 C 1.744559 4.162258 7.820785 2.981269 4.309039 16 C 5.225232 1.351424 3.585387 3.725973 3.282263 17 C 6.219609 3.611943 3.610837 2.754459 3.633504 18 C 2.535013 6.261012 9.942727 4.323640 5.696851 19 C 6.536622 2.337056 2.342688 4.862699 4.317451 20 C 7.373742 4.107473 2.352159 4.144176 4.593011 21 C 5.820217 3.388225 5.775853 4.225278 1.341431 22 C 1.715281 6.012120 10.129815 5.047061 5.833044 23 C 7.480512 3.588223 1.340400 4.991888 4.852353 24 C 3.981055 7.642334 11.096898 5.128701 6.701467 25 C 7.009108 4.999309 6.173693 4.079911 2.086757 26 C 4.698481 8.732774 12.401818 6.498272 7.843913 27 C 4.972887 8.058284 11.025110 4.852180 6.793252 28 C 6.073749 10.007885 13.503549 7.428460 8.888768 29 C 6.290310 9.423192 12.245589 6.034654 7.973709 30 C 6.755957 10.316561 13.431573 7.228146 8.945328 31 C 8.189653 11.715487 14.696674 8.467253 10.207235 32 H 2.789387 2.388135 6.068940 3.304413 4.041783 33 H 3.266386 3.868692 7.410780 2.536699 2.078906 34 H 3.217488 2.282687 6.429144 3.350223 2.061175 35 H 4.400468 4.968920 6.901819 2.509190 5.191923 36 H 4.818610 3.952671 5.428877 3.121370 5.134183 37 H 3.891812 4.675973 7.063268 3.836995 5.915731 38 H 5.159582 4.537301 6.320009 0.973349 2.547323 39 H 6.418942 4.489453 4.494672 2.348249 3.909371 40 H 6.954075 2.580200 2.608378 5.832395 4.986657 41 H 8.326049 5.190393 2.590280 4.773614 5.423572 42 H 5.677774 2.970309 5.834244 4.872734 2.128586 43 H 2.451424 6.819047 11.090076 6.079156 6.630844 44 H 7.964960 5.998406 6.591801 4.683116 3.127524 45 H 4.424149 8.706170 12.639476 6.988195 8.073483 46 H 4.904787 7.434288 10.098681 3.923780 6.121201 47 H 6.774656 10.869769 14.500057 8.468479 9.801782 48 H 7.116452 9.900774 12.364582 6.202463 8.289141 6 7 8 9 10 6 N 0.000000 7 N 5.225415 0.000000 8 N 7.050247 2.253770 0.000000 9 N 7.614868 10.960883 13.052394 0.000000 10 C 3.212907 2.969895 4.412047 10.375058 0.000000 11 C 2.488293 4.469053 5.834499 10.046990 1.555568 12 C 3.591450 2.427747 3.601609 10.460640 1.547724 13 C 4.647706 3.294065 4.151219 11.797974 1.531824 14 C 2.992510 5.403134 6.896092 10.063059 2.546808 15 C 1.296339 4.946014 6.476632 8.869425 2.534460 16 C 5.514786 4.082719 4.243645 12.911781 2.561604 17 C 5.450059 3.618976 4.525572 12.160122 2.551321 18 C 1.380656 6.098928 7.853562 6.862626 4.405112 19 C 6.840177 4.972840 4.703005 14.201588 3.854650 20 C 6.787318 4.587846 4.960065 13.510386 3.842457 21 C 6.101915 2.198886 1.322852 12.518954 3.526244 22 C 2.315797 6.493483 7.948780 7.761806 4.760202 23 C 7.360933 5.157960 5.022358 14.445980 4.320773 24 C 2.460633 6.875633 8.792371 5.387741 5.527068 25 C 6.532778 1.321996 1.355528 12.113419 4.072743 26 C 3.739848 8.073607 9.903161 4.831538 6.815555 27 C 2.842077 6.699833 8.797501 4.832294 5.589362 28 C 4.878058 8.966201 10.884403 3.509094 7.921504 29 C 4.226371 7.747325 9.885562 3.508812 6.890431 30 C 5.071047 8.819342 10.875450 2.595989 7.952722 31 C 6.474996 9.978972 12.060833 1.158046 9.282913 32 H 3.328711 4.933695 5.913625 10.941323 2.140812 33 H 3.035547 2.721133 4.204812 9.490058 2.159692 34 H 3.997298 3.302532 3.914446 11.068225 2.200598 35 H 2.751963 5.337218 7.093754 9.272395 2.809930 36 H 4.032524 5.492107 6.787284 11.025468 2.769146 37 H 3.215185 6.409165 7.848839 10.085278 3.494351 38 H 3.798417 2.055008 4.152646 9.742277 1.936752 39 H 5.212548 3.575968 4.907177 11.446082 2.725052 40 H 7.583217 5.776696 5.185132 15.052250 4.715165 41 H 7.523303 5.202270 5.604519 13.909130 4.717953 42 H 6.401566 3.226321 2.155170 13.074770 3.916684 43 H 3.358696 7.324087 8.676401 7.724948 5.770664 44 H 7.265902 2.101913 2.150989 12.362561 4.910882 45 H 4.092482 8.464466 10.136131 5.635982 7.100407 46 H 2.469785 5.934636 8.094228 5.651522 4.806274 47 H 5.842812 9.923097 11.779152 3.488887 8.902572 48 H 4.861663 7.895858 10.096986 3.487791 7.224949 11 12 13 14 15 11 C 0.000000 12 C 2.543233 0.000000 13 C 2.521242 2.530137 0.000000 14 C 1.530759 3.902230 3.059861 0.000000 15 C 1.507536 2.889445 3.861675 2.489883 0.000000 16 C 3.167226 3.064965 1.393637 3.840820 4.494056 17 C 3.548596 3.660845 1.395491 3.583362 4.888755 18 C 3.670977 4.425052 5.880446 4.269880 2.216359 19 C 4.441300 4.372691 2.449607 4.854229 5.829403 20 C 4.723103 4.816300 2.436798 4.643034 6.144935 21 C 4.797965 2.527946 3.431285 6.003023 5.393959 22 C 3.914107 4.506135 6.162234 4.777048 2.434728 23 C 5.056846 5.074191 2.788949 5.161958 6.512712 24 C 4.940062 5.572656 7.019704 5.312351 3.585326 25 C 5.598270 3.473860 4.010498 6.516003 6.180183 26 C 6.159284 6.718087 8.317140 6.569294 4.720255 27 C 5.225261 5.824665 7.024821 5.364722 4.127752 28 C 7.354407 7.857651 9.422506 7.643540 5.971435 29 C 6.588642 7.106394 8.299061 6.631753 5.513396 30 C 7.537530 8.025856 9.413660 7.669430 6.301427 31 C 8.921449 9.363829 10.722246 8.981436 7.721565 32 H 1.095002 2.806543 2.643466 2.158924 2.117172 33 H 2.859283 1.092727 3.455220 4.189733 2.642416 34 H 2.721650 1.089878 2.897558 4.203645 3.033428 35 H 2.160561 4.172263 3.510023 1.090488 2.737896 36 H 2.170088 4.239839 2.691071 1.092347 3.443579 37 H 2.162244 4.697338 4.010160 1.092017 2.722423 38 H 3.227525 2.449989 2.685923 3.766345 3.750247 39 H 3.735113 3.917181 2.133567 3.577517 4.908430 40 H 5.159404 5.044423 3.426069 5.645894 6.479858 41 H 5.604085 5.735661 3.423559 5.339450 6.999102 42 H 4.942081 2.860821 3.752272 6.229978 5.528761 43 H 4.948868 5.363848 7.158919 5.825764 3.494293 44 H 6.457741 4.456956 4.797720 7.243186 7.037786 45 H 6.334153 6.888209 8.583663 6.863349 4.839136 46 H 4.580927 5.215591 6.173648 4.623167 3.728007 47 H 8.291587 8.765690 10.410327 8.612300 6.866420 48 H 7.060396 7.543523 8.550337 6.972381 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634355 6.767545 0.000000 19 C 1.383900 2.789574 7.991703 0.000000 20 C 2.756178 1.392116 8.106951 2.428077 0.000000 21 C 3.402302 4.185408 6.869955 4.129413 4.805212 22 C 6.652179 7.247113 1.368375 8.007798 8.521457 23 C 2.362380 2.386050 8.617145 1.386676 1.385389 24 C 7.910918 7.745838 1.475048 9.258179 9.117001 25 C 4.534413 4.153578 7.384551 5.130969 4.785964 26 C 9.125827 9.106645 2.508048 10.487310 10.473716 27 C 8.099318 7.516270 2.484397 9.395458 8.888592 28 C 10.321824 10.101060 3.778908 11.674716 11.479492 29 C 9.422816 8.687813 3.763815 10.700600 10.047432 30 C 10.454174 9.913513 4.266662 11.770951 11.286207 31 C 11.808176 11.139222 5.704588 13.109501 12.500543 32 H 2.765949 3.846652 4.315001 3.985906 4.811555 33 H 4.123113 4.471017 3.659838 5.449160 5.722614 34 H 2.941969 4.210086 4.680908 4.229825 5.209885 35 H 4.551435 3.774441 4.071523 5.567593 4.933480 36 H 3.381173 2.958808 5.335373 4.156247 3.803250 37 H 4.574373 4.589667 4.290043 5.532062 5.540557 38 H 3.962698 2.851475 4.917946 5.012615 4.165514 39 H 3.355061 1.083638 6.547220 3.873176 2.148346 40 H 2.153587 3.872208 8.656469 1.082680 3.413397 41 H 3.839218 2.167389 8.869650 3.400557 1.083203 42 H 3.335752 4.693820 7.095075 3.997771 5.205085 43 H 7.567734 8.282193 2.213691 8.914844 9.544962 44 H 5.408661 4.672881 8.125168 5.877634 5.188534 45 H 9.249254 9.498295 2.735435 10.614095 10.840251 46 H 7.330646 6.551186 2.673438 8.581860 7.912509 47 H 11.257843 11.134462 4.655179 12.619676 12.511584 48 H 9.762008 8.771701 4.633879 10.984105 10.096400 21 22 23 24 25 21 C 0.000000 22 C 6.837768 0.000000 23 C 4.756710 8.826132 0.000000 24 C 7.934517 2.536669 9.768401 0.000000 25 C 2.091530 7.702304 5.217919 8.162928 0.000000 26 C 9.018366 3.022559 11.072196 1.401369 9.328381 27 C 8.100228 3.766763 9.714170 1.400860 7.980543 28 C 10.094685 4.404358 12.174982 2.421965 10.202539 29 C 9.281033 4.948090 10.949010 2.422033 8.981979 30 C 10.212447 5.203010 12.118559 2.791752 10.044316 31 C 11.474792 6.616759 13.395586 4.229695 11.163273 32 H 4.769812 4.230473 4.838644 5.697220 5.924877 33 H 3.245682 3.817265 6.102045 4.692544 3.888677 34 H 2.642735 4.444891 5.188037 5.972107 4.134692 35 H 6.321395 4.870043 5.694110 4.863516 6.510907 36 H 5.984615 5.798459 4.302514 6.375371 6.461817 37 H 6.875208 4.677803 5.930653 5.330822 7.535837 38 H 3.770900 5.622291 5.057010 5.623105 3.251029 39 H 4.680587 7.217200 3.372257 7.354283 4.238101 40 H 4.581573 8.524475 2.163062 9.986837 5.829633 41 H 5.641977 9.388837 2.141542 9.781221 5.300182 42 H 1.081185 6.861938 4.882424 8.273719 3.152447 43 H 7.557521 1.079923 9.796750 2.941681 8.488341 44 H 3.135872 8.551655 5.751385 8.774986 1.080506 45 H 9.162964 2.726937 11.317275 2.161999 9.694892 46 H 7.454860 4.031108 8.803368 2.146697 7.218791 47 H 10.969141 5.068156 13.169623 3.406308 11.139316 48 H 9.610199 5.890338 11.100783 3.406711 9.086138 26 27 28 29 30 26 C 0.000000 27 C 2.416567 0.000000 28 C 1.385764 2.791378 0.000000 29 C 2.790975 1.386785 2.428616 0.000000 30 C 2.407464 2.407683 1.400228 1.399185 0.000000 31 C 3.721614 3.722276 2.455587 2.455183 1.437943 32 H 6.805497 6.152561 8.075679 7.531579 8.391766 33 H 5.792733 4.971652 6.892174 6.215976 7.073047 34 H 7.002987 6.439691 8.235368 7.760971 8.568253 35 H 6.183880 4.662530 7.124327 5.845882 6.978355 36 H 7.651085 6.349479 8.708748 7.585022 8.678854 37 H 6.461432 5.534677 7.555070 6.775415 7.690731 38 H 6.962030 5.267225 7.824824 6.357187 7.560731 39 H 8.745087 6.945597 9.631574 8.025210 9.310985 40 H 11.157754 10.230829 12.393526 11.562806 12.578038 41 H 11.162477 9.422403 12.094552 10.502203 11.793689 42 H 9.287804 8.600792 10.443738 9.836285 10.691813 43 H 2.916094 4.304241 4.246765 5.302412 5.276885 44 H 9.947154 8.448607 10.720498 9.341091 10.442343 45 H 1.084504 3.404051 2.133948 3.875353 3.386132 46 H 3.394488 1.083541 3.874841 2.148426 3.394315 47 H 2.149173 3.875444 1.084099 3.409334 2.156952 48 H 3.875151 2.150579 3.409221 1.084203 2.155496 31 32 33 34 35 31 C 0.000000 32 H 9.800994 0.000000 33 H 8.398678 3.329142 0.000000 34 H 9.946945 2.562116 1.782539 0.000000 35 H 8.226939 3.061650 4.269619 4.699678 0.000000 36 H 9.963428 2.502389 4.747986 4.521817 1.777479 37 H 9.003334 2.488099 4.909159 4.831477 1.774751 38 H 8.741208 4.038720 2.568043 3.507104 3.450678 39 H 10.467978 4.301067 4.513808 4.670699 3.444632 40 H 13.943082 4.520700 6.127496 4.696203 6.453717 41 H 12.943908 5.785760 6.577215 6.217314 5.484690 42 H 12.000854 4.678503 3.636404 2.534645 6.707252 43 H 6.618950 5.166560 4.632162 5.206736 5.932641 44 H 11.473188 6.865021 4.778309 5.186489 7.124863 45 H 4.587352 6.825782 5.997214 7.007011 6.639289 46 H 4.600700 5.592643 4.468074 5.939805 3.822171 47 H 2.674362 8.951039 7.786874 9.075442 8.139040 48 H 2.673183 8.068014 6.701636 8.300844 6.074278 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963825 4.801231 0.000000 39 H 3.095593 4.632707 2.389896 0.000000 40 H 4.975475 6.200905 5.988374 4.955791 0.000000 41 H 4.460510 6.230168 4.724779 2.501794 4.297668 42 H 6.205335 6.991568 4.582202 5.346322 4.212710 43 H 6.842709 5.654936 6.600620 8.272159 9.365385 44 H 7.148605 8.296944 3.768079 4.598974 6.604953 45 H 7.950803 6.661131 7.482103 9.248897 11.196723 46 H 5.533422 4.945394 4.345927 5.923710 9.468859 47 H 9.689016 8.460576 8.859093 10.691177 13.301368 48 H 7.840526 7.199164 6.449685 8.003835 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.128007 0.000000 43 H 10.431217 7.513171 0.000000 44 H 5.503038 4.168879 9.341001 0.000000 45 H 11.600628 9.310647 2.267069 10.392972 0.000000 46 H 8.400529 8.022766 4.774067 7.655237 4.295412 47 H 13.147683 11.271405 4.702732 11.667775 2.461251 48 H 10.446588 10.255952 6.322285 9.330748 4.959496 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484584 4.301957 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894039 0.0617386 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6565553171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2308 2046. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 5 cycles NFock= 5 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 0.000001763 -0.000003960 -0.000002108 2 9 0.000000284 -0.000002493 0.000000077 3 9 0.000001019 0.000001372 0.000001168 4 8 -0.000001192 0.000001779 0.000001608 5 7 0.000003581 -0.000001305 0.000003737 6 7 0.000001756 -0.000000047 -0.000003161 7 7 -0.000001441 -0.000001317 0.000003464 8 7 -0.000002609 -0.000002971 0.000003130 9 7 0.000000511 0.000003207 -0.000001729 10 6 -0.000000850 0.000000249 -0.000000295 11 6 0.000000062 -0.000001800 -0.000002227 12 6 -0.000001678 -0.000001249 0.000001929 13 6 0.000001793 0.000001105 -0.000000383 14 6 0.000000108 0.000001197 -0.000002908 15 6 -0.000001158 -0.000001332 0.000000697 16 6 -0.000002250 -0.000001129 -0.000000160 17 6 -0.000000046 0.000001878 0.000001039 18 6 -0.000000420 -0.000001950 -0.000002375 19 6 0.000002618 -0.000000705 0.000002651 20 6 -0.000000571 0.000002306 0.000001393 21 6 -0.000000650 -0.000001522 0.000004442 22 6 0.000000473 -0.000001910 -0.000001857 23 6 -0.000002156 0.000001064 -0.000001820 24 6 0.000000254 -0.000000006 -0.000001502 25 6 0.000000910 0.000003044 0.000007102 26 6 0.000000385 -0.000001424 -0.000001390 27 6 -0.000000171 0.000001165 -0.000001006 28 6 0.000000995 -0.000000427 -0.000001288 29 6 -0.000000551 0.000002355 -0.000001493 30 6 -0.000000268 0.000001564 -0.000001934 31 6 -0.000001714 0.000001300 -0.000000049 32 1 0.000000855 -0.000001111 -0.000002448 33 1 0.000000175 -0.000001578 0.000000754 34 1 0.000001243 -0.000002025 0.000001203 35 1 -0.000000193 0.000002038 -0.000002374 36 1 0.000000045 0.000001576 -0.000002530 37 1 0.000000095 0.000000742 -0.000003768 38 1 -0.000000768 0.000001059 0.000001870 39 1 -0.000000583 0.000002953 0.000000590 40 1 -0.000000256 -0.000001571 -0.000000432 41 1 -0.000000806 0.000003436 0.000000883 42 1 0.000001224 -0.000002831 0.000003682 43 1 0.000000659 -0.000003726 -0.000001894 44 1 -0.000000365 0.000000872 0.000005923 45 1 0.000000604 -0.000002188 -0.000002793 46 1 -0.000000409 0.000001928 -0.000000594 47 1 0.000000259 -0.000000917 -0.000002435 48 1 -0.000000567 0.000003306 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007102 RMS 0.000001936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001827 RMS 0.000000481 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= -4.26D-10 DEPred=-4.94D-10 R= 8.62D-01 Trust test= 8.62D-01 RLast= 3.54D-04 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00093 0.00265 0.00445 0.00518 0.00738 Eigenvalues --- 0.00837 0.00938 0.01343 0.01351 0.01512 Eigenvalues --- 0.01554 0.01796 0.01813 0.02058 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02179 0.02183 Eigenvalues --- 0.02187 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 0.02797 0.03964 Eigenvalues --- 0.04587 0.04882 0.05206 0.05460 0.05646 Eigenvalues --- 0.05713 0.05800 0.05834 0.06698 0.07141 Eigenvalues --- 0.07596 0.08160 0.08468 0.09249 0.12523 Eigenvalues --- 0.14799 0.15501 0.15938 0.15982 0.16000 Eigenvalues --- 0.16000 0.16003 0.16003 0.16008 0.16015 Eigenvalues --- 0.16020 0.16056 0.16174 0.16547 0.17101 Eigenvalues --- 0.17402 0.19337 0.20346 0.21795 0.22032 Eigenvalues --- 0.22523 0.22746 0.23423 0.23942 0.24094 Eigenvalues --- 0.24295 0.24612 0.24872 0.24945 0.25027 Eigenvalues --- 0.25240 0.25315 0.25983 0.26157 0.27484 Eigenvalues --- 0.28286 0.28608 0.29406 0.30722 0.31537 Eigenvalues --- 0.32492 0.33030 0.33952 0.34055 0.34519 Eigenvalues --- 0.34569 0.34596 0.34841 0.34906 0.35166 Eigenvalues --- 0.35470 0.35480 0.35531 0.35564 0.35624 Eigenvalues --- 0.35705 0.35860 0.35971 0.36154 0.36464 Eigenvalues --- 0.37071 0.39880 0.40009 0.41906 0.42650 Eigenvalues --- 0.43031 0.43775 0.44304 0.45804 0.46236 Eigenvalues --- 0.46724 0.46908 0.47276 0.47548 0.47601 Eigenvalues --- 0.48079 0.49289 0.49601 0.50767 0.52714 Eigenvalues --- 0.53223 0.53865 0.55170 0.56811 0.61146 Eigenvalues --- 0.64213 0.66044 1.30472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.52547928D-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= 9.26176784D-04 Quartic linear search produced a step of -0.12526. Iteration 1 RMS(Cart)= 0.00003494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00001 -0.00001 3.29673 R2 3.24141 -0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53299 -0.00000 -0.00000 -0.00000 -0.00000 2.53299 R5 2.65966 -0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74180 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00001 -0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56157 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 -0.00000 -0.00000 0.00000 0.00000 2.89272 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00001 0.00000 2.63360 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.58586 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 2.61801 -0.00000 0.00000 -0.00000 -0.00000 2.61800 R37 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R38 2.04314 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R39 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 -0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09781 0.00000 0.00000 -0.00000 -0.00000 2.09781 A4 1.91335 -0.00000 -0.00000 0.00000 0.00000 1.91335 A5 2.26354 0.00000 0.00000 -0.00001 -0.00000 2.26353 A6 1.95013 -0.00000 -0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79324 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 -0.00000 0.00000 0.00000 1.87174 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92931 -0.00000 0.00000 -0.00001 -0.00001 1.92931 A12 1.92117 0.00000 0.00000 0.00001 0.00001 1.92117 A13 1.91104 -0.00000 -0.00000 0.00000 0.00000 1.91104 A14 1.92838 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 -0.00000 0.00000 0.00000 1.94882 A17 1.85777 -0.00000 -0.00000 0.00000 0.00000 1.85777 A18 1.92104 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 0.00000 0.00000 1.89920 A23 1.87772 0.00000 -0.00000 0.00000 0.00000 1.87772 A24 1.89415 -0.00000 -0.00000 -0.00001 -0.00001 1.89414 A25 1.95335 0.00000 0.00000 0.00000 0.00000 1.95335 A26 1.91134 -0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 -0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 -0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 -0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 -0.00000 0.00000 0.00000 1.98878 A37 2.11381 0.00000 -0.00000 0.00001 0.00001 2.11381 A38 2.18060 -0.00000 0.00000 -0.00001 -0.00001 2.18059 A39 2.07456 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1.92124 A58 2.10964 -0.00000 -0.00000 0.00000 0.00000 2.10964 A59 2.25226 0.00000 -0.00000 0.00000 0.00000 2.25226 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 -0.00000 0.00000 0.00000 2.08191 A62 2.13463 -0.00000 -0.00000 0.00000 0.00000 2.13463 A63 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08540 -0.00000 -0.00000 -0.00000 -0.00000 2.08540 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 0.00000 0.00000 2.00089 A67 2.12476 -0.00000 0.00000 -0.00001 -0.00001 2.12475 A68 2.15753 0.00000 -0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09990 0.00000 -0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 -0.00000 -0.00000 0.00000 -0.00000 2.07696 A74 2.10050 0.00000 -0.00000 0.00000 0.00000 2.10050 A75 2.08683 -0.00000 -0.00000 0.00000 0.00000 2.08683 A76 2.10249 0.00000 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0.01401 D10 -1.01985 0.00000 0.00000 -0.00001 -0.00001 -1.01986 D11 1.05752 -0.00000 0.00000 -0.00002 -0.00002 1.05751 D12 3.12687 -0.00000 0.00000 -0.00001 -0.00001 3.12686 D13 1.96662 -0.00000 0.00001 -0.00006 -0.00005 1.96657 D14 -2.23919 -0.00000 0.00001 -0.00007 -0.00006 -2.23925 D15 -0.16984 -0.00000 0.00001 -0.00006 -0.00006 -0.16990 D16 -0.01983 0.00000 0.00000 0.00001 0.00001 -0.01982 D17 3.12894 -0.00000 -0.00000 0.00000 -0.00000 3.12894 D18 -3.01917 0.00000 -0.00000 0.00005 0.00005 -3.01912 D19 0.12960 0.00000 -0.00000 0.00005 0.00004 0.12964 D20 -0.00439 -0.00000 -0.00000 -0.00001 -0.00001 -0.00440 D21 3.14033 -0.00000 -0.00000 0.00000 0.00000 3.14033 D22 -0.00054 -0.00000 -0.00000 0.00001 0.00000 -0.00053 D23 -3.13489 0.00000 0.00000 0.00000 0.00000 -3.13489 D24 -0.00404 -0.00000 -0.00001 -0.00002 -0.00003 -0.00407 D25 3.13231 0.00000 0.00000 0.00000 0.00000 3.13232 D26 0.01602 -0.00000 -0.00000 -0.00002 -0.00003 0.01599 D27 -3.13316 -0.00000 -0.00000 -0.00001 -0.00001 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-2.91256 0.00000 0.00000 0.00002 0.00002 -2.91255 D47 1.25934 0.00000 0.00000 0.00002 0.00002 1.25936 D48 -3.04269 0.00000 0.00000 0.00001 0.00001 -3.04268 D49 0.10014 0.00000 0.00000 0.00000 0.00001 0.10014 D50 1.18217 0.00000 0.00000 0.00001 0.00001 1.18218 D51 -1.95819 0.00000 0.00000 0.00000 0.00001 -1.95819 D52 -0.93663 -0.00000 0.00000 -0.00000 -0.00000 -0.93663 D53 2.20619 -0.00000 0.00000 -0.00001 -0.00000 2.20619 D54 1.10609 0.00000 -0.00000 0.00002 0.00002 1.10611 D55 -0.99505 0.00000 -0.00000 0.00002 0.00002 -0.99503 D56 -3.08737 0.00000 -0.00000 0.00002 0.00002 -3.08735 D57 -1.06306 -0.00000 -0.00000 0.00002 0.00002 -1.06304 D58 3.11898 -0.00000 -0.00000 0.00002 0.00002 3.11900 D59 1.02667 -0.00000 -0.00000 0.00002 0.00002 1.02668 D60 -3.12889 0.00000 -0.00000 0.00003 0.00002 -3.12887 D61 1.05315 0.00000 -0.00000 0.00003 0.00002 1.05318 D62 -1.03916 0.00000 -0.00000 0.00002 0.00002 -1.03914 D63 1.86192 0.00000 -0.00000 0.00001 0.00001 1.86193 D64 -1.28301 -0.00000 -0.00000 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0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 0.00000 0.00000 3.13407 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 0.00000 0.00000 0.00000 0.00001 0.00516 D86 -3.12664 0.00000 0.00000 -0.00001 -0.00000 -3.12664 D87 3.13890 0.00000 -0.00000 0.00001 0.00001 3.13891 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D89 -2.95708 -0.00000 0.00002 -0.00006 -0.00005 -2.95713 D90 0.18458 -0.00000 0.00002 -0.00006 -0.00005 0.18453 D91 0.19266 0.00000 0.00002 -0.00007 -0.00005 0.19261 D92 -2.94886 0.00000 0.00002 -0.00007 -0.00005 -2.94891 D93 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D94 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 -0.00000 -0.00000 0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 0.00000 -0.00001 -0.00000 0.02108 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 -0.00000 0.00000 -0.00001 -0.00000 -3.12058 D105 3.13518 0.00000 -0.00000 0.00000 0.00000 3.13518 D106 -0.00353 0.00000 -0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 0.00000 0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 -0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 -0.00000 0.00001 0.00000 3.12437 D112 -0.01067 0.00000 -0.00000 0.00000 0.00000 -0.01067 D113 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 -0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000175 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.705615D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550579 2.613057 2 9 0 -3.555508 -0.924518 1.740370 3 9 0 -6.938748 -0.986784 -1.491325 4 8 0 -0.783496 0.306928 -1.221761 5 7 0 -2.203954 2.004661 0.784534 6 7 0 1.569244 -1.036886 0.238648 7 7 0 -1.994812 2.742620 -0.325255 8 7 0 -3.829866 3.466326 0.764843 9 7 0 8.696939 0.780189 -1.731224 10 6 0 -1.506689 -0.179449 -0.116641 11 6 0 -0.867547 -1.537791 0.291032 12 6 0 -1.387884 0.834090 1.047006 13 6 0 -2.976277 -0.397512 -0.489800 14 6 0 -0.783494 -2.491116 -0.903677 15 6 0 0.498765 -1.349437 0.899623 16 6 0 -3.934641 -0.764463 0.453130 17 6 0 -3.420295 -0.237479 -1.803051 18 6 0 2.669160 -0.932603 1.066605 19 6 0 -5.270059 -0.968589 0.152856 20 6 0 -4.752049 -0.433281 -2.158133 21 6 0 -3.306758 2.438606 1.412985 22 6 0 2.416284 -1.173663 2.389631 23 6 0 -5.651819 -0.795567 -1.168961 24 6 0 3.973954 -0.574156 0.479409 25 6 0 -2.993627 3.608054 -0.292545 26 6 0 5.158124 -0.666374 1.223097 27 6 0 4.034361 -0.132055 -0.848488 28 6 0 6.375395 -0.316899 0.660549 29 6 0 5.247185 0.218428 -1.422416 30 6 0 6.421061 0.127677 -0.666443 31 6 0 7.681730 0.489102 -1.256156 32 1 0 -1.519431 -1.969356 1.057730 33 1 0 -0.343576 1.144345 1.131956 34 1 0 -1.719012 0.407358 1.993625 35 1 0 -0.125206 -2.073272 -1.666059 36 1 0 -1.773567 -2.651017 -1.336586 37 1 0 -0.383529 -3.455341 -0.583054 38 1 0 -1.026612 1.241769 -1.341657 39 1 0 -2.695083 0.039483 -2.559114 40 1 0 -5.980299 -1.249164 0.920342 41 1 0 -5.093617 -0.310064 -3.178661 42 1 0 -3.674823 1.985558 2.323060 43 1 0 3.095592 -1.143332 3.228592 44 1 0 -3.115172 4.364831 -1.054127 45 1 0 5.135376 -1.024867 2.246382 46 1 0 3.117519 -0.064871 -1.422027 47 1 0 7.289586 -0.391462 1.238446 48 1 0 5.290862 0.562738 -2.449568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445122 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531236 4.239662 6.295513 0.000000 5 N 4.975526 3.364582 6.045375 2.987510 0.000000 6 N 2.561242 5.341430 8.682236 3.077989 4.877091 7 N 5.885806 4.488928 6.301641 2.864193 1.349057 8 N 7.045063 4.506266 5.880955 4.817548 2.186423 9 N 9.345237 12.848364 15.737041 9.505903 11.254236 10 C 3.802586 2.863787 5.661166 1.407431 2.463459 11 C 2.834444 3.114774 6.351369 2.387174 3.818179 12 C 3.569817 2.876117 6.369521 2.406344 1.450895 13 C 4.990134 2.363662 4.129342 2.416670 2.826808 14 C 3.953221 4.138753 6.363607 2.816067 5.007971 15 C 1.744555 4.162276 7.820789 2.981276 4.309049 16 C 5.225256 1.351424 3.585385 3.725971 3.282249 17 C 6.219617 3.611944 3.610837 2.754448 3.633493 18 C 2.535011 6.261031 9.942727 4.323643 5.696869 19 C 6.536644 2.337056 2.342687 4.862692 4.317434 20 C 7.373754 4.107475 2.352159 4.144166 4.592999 21 C 5.820249 3.388165 5.775782 4.225256 1.341431 22 C 1.715282 6.012147 10.129826 5.047068 5.833068 23 C 7.480530 3.588224 1.340399 4.991878 4.852339 24 C 3.981054 7.642353 11.096896 5.128705 6.701487 25 C 7.009140 4.999266 6.173621 4.079896 2.086756 26 C 4.698478 8.732788 12.401817 6.498269 7.843912 27 C 4.972890 8.058306 11.025104 4.852194 6.793297 28 C 6.073746 10.007899 13.503544 7.428457 8.888770 29 C 6.290311 9.423213 12.245580 6.034667 7.973752 30 C 6.755956 10.316578 13.431565 7.228150 8.945349 31 C 8.189652 11.715503 14.696664 8.467256 10.207256 32 H 2.789390 2.388156 6.068947 3.304415 4.041784 33 H 3.266427 3.868703 7.410776 2.536687 2.078906 34 H 3.217508 2.282706 6.429164 3.350222 2.061175 35 H 4.400448 4.968940 6.901835 2.509203 5.191930 36 H 4.818611 3.952691 5.428877 3.121356 5.134171 37 H 3.891803 4.675983 7.063258 3.837003 5.915730 38 H 5.159601 4.537290 6.319985 0.973349 2.547317 39 H 6.418941 4.489453 4.494673 2.348234 3.909362 40 H 6.954106 2.580204 2.608372 5.832391 4.986643 41 H 8.326058 5.190395 2.590282 4.773603 5.423562 42 H 5.677807 2.970237 5.834171 4.872713 2.128588 43 H 2.451426 6.819077 11.090090 6.079163 6.630872 44 H 7.964991 5.998360 6.591712 4.683096 3.127522 45 H 4.424142 8.706181 12.639477 6.988186 8.073463 46 H 4.904792 7.434314 10.098674 3.923806 6.121269 47 H 6.774651 10.869781 14.500053 8.468472 9.801772 48 H 7.116455 9.900796 12.364571 6.202481 8.289199 6 7 8 9 10 6 N 0.000000 7 N 5.225432 0.000000 8 N 7.050262 2.253772 0.000000 9 N 7.614868 10.960905 13.052454 0.000000 10 C 3.212910 2.969894 4.412011 10.375058 0.000000 11 C 2.488292 4.469055 5.834468 10.046987 1.555568 12 C 3.591462 2.427745 3.601605 10.460647 1.547725 13 C 4.647709 3.294052 4.151143 11.797970 1.531825 14 C 2.992502 5.403134 6.896047 10.063046 2.546810 15 C 1.296341 4.946026 6.476634 8.869426 2.534465 16 C 5.514795 4.082702 4.243551 12.911785 2.561607 17 C 5.450053 3.618960 4.525483 12.160106 2.551319 18 C 1.380654 6.098948 7.853596 6.862626 4.405114 19 C 6.840182 4.972817 4.702888 14.201586 3.854650 20 C 6.787314 4.587826 4.959955 13.510368 3.842457 21 C 6.101927 2.198887 1.322852 12.518992 3.526218 22 C 2.315797 6.493508 7.948826 7.761805 4.760209 23 C 7.360933 5.157936 5.022235 14.445968 4.320772 24 C 2.460633 6.875656 8.792416 5.387740 5.527071 25 C 6.532796 1.321997 1.355527 12.113462 4.072727 26 C 3.739851 8.073607 9.903190 4.831539 6.815551 27 C 2.842075 6.699885 8.797571 4.832292 5.589373 28 C 4.878060 8.966205 10.884439 3.509096 7.921500 29 C 4.226369 7.747375 9.885636 3.508810 6.890441 30 C 5.071048 8.819368 10.875507 2.595988 7.952725 31 C 6.474996 9.978997 12.060894 1.158046 9.282915 32 H 3.328710 4.933696 5.913589 10.941321 2.140812 33 H 3.035564 2.721126 4.204829 9.490065 2.159690 34 H 3.997301 3.302532 3.914446 11.068223 2.200602 35 H 2.751938 5.337228 7.093725 9.272365 2.809939 36 H 4.032513 5.492090 6.787213 11.025444 2.769140 37 H 3.215188 6.409166 7.848792 10.085282 3.494352 38 H 3.798433 2.055003 4.152617 9.742293 1.936750 39 H 5.212535 3.575955 4.907104 11.446057 2.725047 40 H 7.583229 5.776674 5.185016 15.052256 4.715167 41 H 7.523296 5.202250 5.604411 13.909104 4.717953 42 H 6.401577 3.226322 2.155168 13.074810 3.916657 43 H 3.358696 7.324115 8.676461 7.724947 5.770672 44 H 7.265918 2.101911 2.150989 12.362608 4.910864 45 H 4.092487 8.464447 10.136141 5.635984 7.100398 46 H 2.469779 5.934715 8.094313 5.651519 4.806294 47 H 5.842815 9.923088 11.779179 3.488890 8.902566 48 H 4.861661 7.895925 10.097076 3.487788 7.224963 11 12 13 14 15 11 C 0.000000 12 C 2.543240 0.000000 13 C 2.521245 2.530140 0.000000 14 C 1.530760 3.902237 3.059865 0.000000 15 C 1.507537 2.889456 3.861680 2.489882 0.000000 16 C 3.167235 3.064969 1.393639 3.840831 4.494067 17 C 3.548594 3.660844 1.395490 3.583361 4.888755 18 C 3.670975 4.425064 5.880449 4.269871 2.216358 19 C 4.441306 4.372693 2.449606 4.854237 5.829412 20 C 4.723104 4.816301 2.436797 4.643035 6.144938 21 C 4.797943 2.527942 3.431234 6.002995 5.393961 22 C 3.914109 4.506153 6.162244 4.777044 2.434728 23 C 5.056850 5.074193 2.788948 5.161961 6.512718 24 C 4.940061 5.572668 7.019706 5.312342 3.585327 25 C 5.598258 3.473856 4.010457 6.515984 6.180192 26 C 6.159288 6.718082 8.317138 6.569299 4.720258 27 C 5.225256 5.824695 7.024826 5.364694 4.127753 28 C 7.354408 7.857647 9.422503 7.643541 5.971437 29 C 6.588638 7.106421 8.299065 6.631728 5.513397 30 C 7.537529 8.025867 9.413660 7.669418 6.301429 31 C 8.921447 9.363839 10.722244 8.981423 7.721567 32 H 1.095001 2.806552 2.643472 2.158925 2.117172 33 H 2.859292 1.092727 3.455218 4.189739 2.642435 34 H 2.721658 1.089878 2.897573 4.203654 3.033432 35 H 2.160560 4.172270 3.510038 1.090487 2.737883 36 H 2.170089 4.239839 2.691067 1.092347 3.443578 37 H 2.162244 4.697345 4.010157 1.092017 2.722427 38 H 3.227527 2.449985 2.685908 3.766347 3.750261 39 H 3.735106 3.917176 2.133564 3.577510 4.908424 40 H 5.159416 5.044429 3.426070 5.645907 6.479873 41 H 5.604084 5.735661 3.423559 5.339448 6.999103 42 H 4.942057 2.860819 3.752222 6.229947 5.528762 43 H 4.948871 5.363868 7.158930 5.825760 3.494293 44 H 6.457726 4.456951 4.797674 7.243161 7.037793 45 H 6.334159 6.888189 8.583658 6.863366 4.839139 46 H 4.580918 5.215641 6.173657 4.623122 3.728007 47 H 8.291591 8.765678 10.410323 8.612309 6.866423 48 H 7.060390 7.543561 8.550343 6.972346 6.151234 16 17 18 19 20 16 C 0.000000 17 C 2.373313 0.000000 18 C 6.634366 6.767539 0.000000 19 C 1.383898 2.789574 7.991710 0.000000 20 C 2.756181 1.392117 8.106947 2.428078 0.000000 21 C 3.402236 4.185356 6.869980 4.129340 4.805152 22 C 6.652198 7.247115 1.368376 8.007815 8.521463 23 C 2.362381 2.386049 8.617147 1.386679 1.385388 24 C 7.910928 7.745830 1.475050 9.258185 9.116995 25 C 4.534363 4.153528 7.384579 5.130905 4.785902 26 C 9.125835 9.106635 2.508050 10.487315 10.473709 27 C 8.099330 7.516263 2.484398 9.395463 8.888583 28 C 10.321830 10.101048 3.778909 11.674718 11.479482 29 C 9.422827 8.687804 3.763816 10.700604 10.047421 30 C 10.454182 9.913501 4.266663 11.770953 11.286195 31 C 11.808182 11.139209 5.704589 13.109502 12.500529 32 H 2.765962 3.846655 4.315001 3.985918 4.811561 33 H 4.123118 4.471007 3.659858 5.449162 5.722606 34 H 2.941990 4.210098 4.680910 4.229846 5.209902 35 H 4.551454 3.774455 4.071494 5.567611 4.933495 36 H 3.381184 2.958795 5.335362 4.156256 3.803242 37 H 4.574374 4.589660 4.290045 5.532059 5.540549 38 H 3.962684 2.851452 4.917962 5.012594 4.165490 39 H 3.355063 1.083638 6.547205 3.873176 2.148348 40 H 2.153587 3.872208 8.656485 1.082680 3.413396 41 H 3.839220 2.167390 8.869642 3.400558 1.083203 42 H 3.335680 4.693769 7.095102 3.997693 5.205026 43 H 7.567755 8.282197 2.213693 8.914864 9.544970 44 H 5.408606 4.672820 8.125196 5.877561 5.188457 45 H 9.249259 9.498284 2.735436 10.614100 10.840245 46 H 7.330662 6.551181 2.673439 8.581866 7.912501 47 H 11.257848 11.134450 4.655181 12.619678 12.511574 48 H 9.762020 8.771693 4.633880 10.984108 10.096388 21 22 23 24 25 21 C 0.000000 22 C 6.837803 0.000000 23 C 4.756640 8.826144 0.000000 24 C 7.934549 2.536669 9.768400 0.000000 25 C 2.091528 7.702339 5.217851 8.162963 0.000000 26 C 9.018381 3.022554 11.072195 1.401370 9.328395 27 C 8.100284 3.766767 9.714166 1.400861 7.980608 28 C 10.094704 4.404353 12.174978 2.421965 10.202559 29 C 9.281090 4.948092 10.949005 2.422033 8.982046 30 C 10.212486 5.203010 12.118553 2.791752 10.044360 31 C 11.474832 6.616757 13.395578 4.229694 11.163317 32 H 4.769787 4.230478 4.838653 5.697220 5.924863 33 H 3.245695 3.817295 6.102042 4.692561 3.888680 34 H 2.642735 4.444899 5.188058 5.972109 4.134690 35 H 6.321379 4.870020 5.694127 4.863486 6.510902 36 H 5.984569 5.798458 4.302514 6.375357 6.461775 37 H 6.875176 4.677806 5.930646 5.330826 7.535818 38 H 3.770880 5.622309 5.056986 5.623123 3.251013 39 H 4.680545 7.217193 3.372257 7.354265 4.238061 40 H 4.581502 8.524501 2.163062 9.986851 5.829569 41 H 5.641920 9.388839 2.141541 9.781209 5.300120 42 H 1.081185 6.861975 4.882354 8.273752 3.152445 43 H 7.557566 1.079923 9.796765 2.941682 8.488384 44 H 3.135871 8.551690 5.751302 8.775023 1.080506 45 H 9.162960 2.726925 11.317275 2.161999 9.694885 46 H 7.454933 4.031115 8.803365 2.146697 7.218878 47 H 10.969151 5.068149 13.169619 3.406308 11.139323 48 H 9.610269 5.890342 11.100775 3.406711 9.086223 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385763 2.791379 0.000000 29 C 2.790975 1.386785 2.428616 0.000000 30 C 2.407464 2.407683 1.400229 1.399184 0.000000 31 C 3.721613 3.722275 2.455587 2.455182 1.437942 32 H 6.805502 6.152557 8.075682 7.531575 8.391766 33 H 5.792730 4.971689 6.892172 6.216007 7.073059 34 H 7.002973 6.439711 8.235354 7.760988 8.568254 35 H 6.183864 4.662483 7.124308 5.845840 6.978326 36 H 7.651087 6.349444 8.708744 7.584987 8.678834 37 H 6.461458 5.534658 7.555092 6.775400 7.690736 38 H 6.962035 5.267263 7.824830 6.357222 7.560750 39 H 8.745068 6.945580 9.631552 8.025193 9.310965 40 H 11.157768 10.230841 12.393537 11.562817 12.578048 41 H 11.162465 9.422387 12.094537 10.502185 11.793671 42 H 9.287822 8.600845 10.443761 9.836339 10.691853 43 H 2.916083 4.304248 4.246757 5.302416 5.276884 44 H 9.947170 8.448674 10.720521 9.341162 10.442390 45 H 1.084504 3.404052 2.133947 3.875353 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149172 3.875445 1.084099 3.409334 2.156952 48 H 3.875151 2.150579 3.409222 1.084204 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800993 0.000000 33 H 8.398688 3.329156 0.000000 34 H 9.946945 2.562129 1.782539 0.000000 35 H 8.226910 3.061649 4.269618 4.699685 0.000000 36 H 9.963406 2.502398 4.747983 4.521829 1.777480 37 H 9.003338 2.488092 4.909172 4.831484 1.774752 38 H 8.741226 4.038720 2.568032 3.507102 3.450691 39 H 10.467956 4.301064 4.513790 4.670704 3.444640 40 H 13.943090 4.520718 6.127504 4.696229 6.453738 41 H 12.943886 5.785764 6.577204 6.217331 5.484703 42 H 12.000895 4.678474 3.636423 2.534648 6.707232 43 H 6.618948 5.166565 4.632194 5.206745 5.932617 44 H 11.473238 6.865003 4.778309 5.186487 7.124853 45 H 4.587352 6.825791 5.997195 7.006982 6.639284 46 H 4.600699 5.592635 4.468133 5.939841 3.822106 47 H 2.674362 8.951045 7.786861 9.075420 8.139029 48 H 2.673182 8.068007 6.701677 8.300870 6.074227 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963805 4.801237 0.000000 39 H 3.095571 4.632698 2.389872 0.000000 40 H 4.975490 6.200907 5.988356 4.955791 0.000000 41 H 4.460498 6.230158 4.724755 2.501797 4.297667 42 H 6.205289 6.991531 4.582182 5.346281 4.212632 43 H 6.842709 5.654937 6.600640 8.272152 9.365416 44 H 7.148553 8.296920 3.768060 4.598923 6.604879 45 H 7.950819 6.661173 7.482096 9.248877 11.196737 46 H 5.533369 4.945351 4.345985 5.923698 9.468871 47 H 9.689021 8.460610 8.859092 10.691155 13.301379 48 H 7.840479 7.199135 6.449731 8.003819 11.902871 41 42 43 44 45 41 H 0.000000 42 H 6.127952 0.000000 43 H 10.431221 7.513220 0.000000 44 H 5.502957 4.168877 9.341045 0.000000 45 H 11.600619 9.310648 2.267045 10.392966 0.000000 46 H 8.400514 8.022833 4.774077 7.655328 4.295412 47 H 13.147669 11.271419 4.702720 11.667785 2.461251 48 H 10.446567 10.256018 6.322293 9.330840 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484584 4.301958 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894059 0.0617385 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6576905848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2720 1965. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000001890 -0.000002700 -0.000000469 2 9 0.000000685 -0.000002502 -0.000000003 3 9 0.000000423 0.000001371 0.000000775 4 8 -0.000000195 0.000001348 0.000001688 5 7 0.000002652 -0.000001141 0.000004300 6 7 -0.000000175 0.000000648 -0.000002831 7 7 -0.000001713 0.000001305 0.000005411 8 7 0.000000447 -0.000000312 0.000006546 9 7 0.000000377 0.000002950 -0.000001506 10 6 -0.000001316 0.000000439 -0.000000936 11 6 0.000000391 -0.000001586 -0.000001929 12 6 -0.000000508 -0.000002266 0.000001976 13 6 0.000001247 0.000000301 0.000002087 14 6 -0.000000036 0.000002035 -0.000002286 15 6 -0.000000343 -0.000001810 -0.000002270 16 6 -0.000000450 -0.000000682 -0.000001409 17 6 -0.000000624 0.000001770 0.000000435 18 6 0.000001726 -0.000001661 -0.000001162 19 6 0.000000982 -0.000000735 0.000001341 20 6 0.000000237 0.000002625 0.000000888 21 6 -0.000002328 -0.000002882 0.000002961 22 6 -0.000000418 -0.000002773 -0.000002865 23 6 -0.000001689 0.000000698 0.000000196 24 6 -0.000000395 0.000000072 -0.000001724 25 6 -0.000000054 -0.000000239 0.000002353 26 6 -0.000000546 -0.000001570 -0.000001486 27 6 0.000000056 0.000000912 -0.000000028 28 6 0.000001741 0.000000143 -0.000002548 29 6 -0.000000615 0.000002528 -0.000001983 30 6 -0.000000571 0.000000917 -0.000000574 31 6 -0.000001164 0.000001849 -0.000000626 32 1 0.000000306 -0.000001127 -0.000002287 33 1 0.000000247 -0.000001547 0.000001083 34 1 0.000000983 -0.000002306 0.000001301 35 1 -0.000000245 0.000001894 -0.000002607 36 1 -0.000000075 0.000001462 -0.000002622 37 1 0.000000230 0.000000593 -0.000003854 38 1 -0.000000383 0.000001236 0.000001669 39 1 -0.000001000 0.000002782 0.000000466 40 1 -0.000000000 -0.000001545 -0.000000319 41 1 -0.000000781 0.000003427 0.000000971 42 1 0.000001224 -0.000003285 0.000003625 43 1 0.000000526 -0.000003854 -0.000001839 44 1 -0.000000516 0.000001193 0.000006221 45 1 0.000000702 -0.000002211 -0.000002795 46 1 -0.000000597 0.000001949 -0.000000734 47 1 0.000000169 -0.000000955 -0.000002413 48 1 -0.000000501 0.000003246 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006546 RMS 0.000001865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001565 RMS 0.000000350 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= -2.62D-10 DEPred=-2.71D-10 R= 9.70D-01 Trust test= 9.70D-01 RLast= 1.88D-04 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00101 0.00260 0.00442 0.00521 0.00648 Eigenvalues --- 0.00764 0.00937 0.01275 0.01376 0.01491 Eigenvalues --- 0.01543 0.01796 0.01827 0.02060 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02179 0.02183 Eigenvalues --- 0.02187 0.02198 0.02207 0.02209 0.02214 Eigenvalues --- 0.02237 0.02257 0.02273 0.02281 0.02297 Eigenvalues --- 0.02444 0.02499 0.02519 0.02796 0.04028 Eigenvalues --- 0.04871 0.05121 0.05220 0.05620 0.05652 Eigenvalues --- 0.05714 0.05812 0.06660 0.06734 0.06994 Eigenvalues --- 0.07694 0.08451 0.08506 0.09264 0.12422 Eigenvalues --- 0.14821 0.15677 0.15938 0.15987 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16019 Eigenvalues --- 0.16024 0.16063 0.16143 0.16623 0.17202 Eigenvalues --- 0.17431 0.19382 0.20345 0.21985 0.22308 Eigenvalues --- 0.22696 0.23255 0.23421 0.23921 0.24055 Eigenvalues --- 0.24293 0.24544 0.24881 0.24921 0.25002 Eigenvalues --- 0.25240 0.25350 0.25975 0.26277 0.27509 Eigenvalues --- 0.28591 0.28814 0.29411 0.30894 0.31663 Eigenvalues --- 0.32613 0.33346 0.33969 0.34171 0.34518 Eigenvalues --- 0.34571 0.34623 0.34743 0.34898 0.35269 Eigenvalues --- 0.35472 0.35483 0.35523 0.35597 0.35629 Eigenvalues --- 0.35700 0.35890 0.35981 0.36162 0.36585 Eigenvalues --- 0.37185 0.39923 0.40271 0.41907 0.42629 Eigenvalues --- 0.43146 0.43920 0.44714 0.45882 0.46606 Eigenvalues --- 0.46779 0.46969 0.47272 0.47511 0.47598 Eigenvalues --- 0.48019 0.49352 0.50259 0.51224 0.52815 Eigenvalues --- 0.53309 0.53854 0.55287 0.56721 0.61242 Eigenvalues --- 0.64931 0.65351 1.30194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.02304869D-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= 1.01288695D-03 Quartic linear search produced a step of -0.08494. Iteration 1 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29673 0.00000 0.00000 -0.00000 0.00000 3.29673 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53299 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56157 0.00000 0.00000 0.00000 0.00000 2.56157 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 -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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64821 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79324 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 -0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94882 -0.00000 -0.00000 -0.00000 -0.00000 1.94882 A17 1.85777 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 0.00000 0.00000 -0.00000 0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87772 -0.00000 -0.00000 0.00000 0.00000 1.87772 A24 1.89414 -0.00000 0.00000 -0.00001 -0.00001 1.89414 A25 1.95335 0.00000 -0.00000 0.00001 0.00001 1.95336 A26 1.91135 -0.00000 -0.00000 -0.00000 -0.00000 1.91134 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 -0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 -0.00000 0.00000 0.00000 1.98878 A37 2.11381 0.00000 -0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07456 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0.00000 1.92124 A58 2.10964 -0.00000 -0.00000 -0.00000 -0.00000 2.10964 A59 2.25226 0.00000 -0.00000 0.00000 0.00000 2.25226 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 -0.00000 0.00000 0.00000 2.08191 A62 2.13463 -0.00000 -0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08540 -0.00000 0.00000 -0.00000 -0.00000 2.08540 A65 2.07988 -0.00000 -0.00000 0.00000 0.00000 2.07988 A66 2.00089 -0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 -0.00000 0.00000 2.12475 A68 2.15754 0.00000 -0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 -0.00000 -0.00000 0.00000 0.00000 2.07696 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 -0.00000 -0.00000 0.00000 0.00000 2.10050 A75 2.08683 -0.00000 -0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 0.00000 -0.00000 0.00000 0.00000 2.10250 A77 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 -0.00000 -0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 0.00000 -0.00000 0.00000 0.00000 2.09285 A81 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 0.00000 -0.00000 0.00000 0.00000 2.09169 A84 3.14173 -0.00000 -0.00000 0.00000 0.00000 3.14173 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 -3.13838 0.00000 -0.00000 0.00001 0.00001 -3.13837 D3 -0.00613 0.00000 0.00000 -0.00000 0.00000 -0.00613 D4 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D5 -2.90017 -0.00000 0.00000 -0.00002 -0.00001 -2.90019 D6 -0.82130 -0.00000 0.00000 -0.00002 -0.00002 -0.82132 D7 1.30077 0.00000 0.00000 -0.00001 -0.00001 1.30076 D8 3.02901 -0.00000 0.00000 -0.00003 -0.00002 3.02898 D9 0.01401 -0.00000 -0.00000 0.00000 0.00000 0.01401 D10 -1.01986 0.00000 0.00000 -0.00000 -0.00000 -1.01986 D11 1.05751 -0.00000 0.00000 -0.00001 -0.00001 1.05750 D12 3.12686 -0.00000 0.00000 -0.00001 -0.00001 3.12685 D13 1.96657 -0.00000 0.00000 -0.00004 -0.00004 1.96653 D14 -2.23925 -0.00000 0.00001 -0.00005 -0.00005 -2.23930 D15 -0.16990 -0.00000 0.00000 -0.00005 -0.00005 -0.16995 D16 -0.01982 -0.00000 -0.00000 -0.00001 -0.00001 -0.01983 D17 3.12894 0.00000 0.00000 0.00000 0.00000 3.12894 D18 -3.01912 -0.00000 -0.00000 0.00002 0.00002 -3.01910 D19 0.12964 0.00000 -0.00000 0.00004 0.00004 0.12968 D20 -0.00440 0.00000 0.00000 0.00001 0.00001 -0.00439 D21 3.14033 0.00000 -0.00000 -0.00000 -0.00000 3.14033 D22 -0.00053 -0.00000 -0.00000 -0.00001 -0.00001 -0.00054 D23 -3.13489 0.00000 -0.00000 0.00000 0.00000 -3.13488 D24 -0.00407 0.00000 0.00000 0.00000 0.00001 -0.00406 D25 3.13232 -0.00000 -0.00000 -0.00001 -0.00001 3.13231 D26 0.01599 0.00000 0.00000 0.00001 0.00001 0.01600 D27 -3.13317 0.00000 0.00000 -0.00001 -0.00000 -3.13318 D28 -0.00731 -0.00000 -0.00000 -0.00001 -0.00001 -0.00732 D29 3.13960 0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92888 -0.00000 -0.00000 0.00001 0.00001 -0.92887 D31 1.22447 -0.00000 -0.00000 0.00000 0.00000 1.22448 D32 -3.00921 -0.00000 -0.00000 0.00000 0.00000 -3.00920 D33 -2.99497 0.00000 -0.00000 0.00001 0.00001 -2.99496 D34 -0.84162 0.00000 -0.00000 0.00001 0.00001 -0.84161 D35 1.20789 0.00000 -0.00000 0.00001 0.00001 1.20790 D36 1.16506 0.00000 0.00000 0.00001 0.00001 1.16507 D37 -2.96477 -0.00000 0.00000 0.00000 0.00000 -2.96477 D38 -0.91526 -0.00000 0.00000 0.00000 0.00000 -0.91526 D39 1.29052 0.00000 -0.00000 0.00001 0.00001 1.29053 D40 -0.78992 0.00000 -0.00000 0.00001 0.00001 -0.78990 D41 -2.90119 0.00000 -0.00000 0.00002 0.00001 -2.90118 D42 -2.94491 -0.00000 -0.00000 0.00000 0.00000 -2.94490 D43 1.25784 -0.00000 -0.00000 0.00001 0.00001 1.25785 D44 -0.85343 0.00000 -0.00000 0.00001 0.00001 -0.85342 D45 -0.83211 -0.00000 -0.00000 0.00001 0.00000 -0.83210 D46 -2.91255 -0.00000 -0.00000 0.00001 0.00001 -2.91254 D47 1.25936 0.00000 -0.00000 0.00001 0.00001 1.25938 D48 -3.04268 -0.00000 -0.00000 0.00001 0.00000 -3.04268 D49 0.10014 -0.00000 -0.00000 0.00001 0.00001 0.10015 D50 1.18218 0.00000 -0.00000 0.00001 0.00001 1.18218 D51 -1.95819 0.00000 -0.00000 0.00001 0.00001 -1.95817 D52 -0.93663 -0.00000 0.00000 0.00001 0.00001 -0.93663 D53 2.20619 0.00000 0.00000 0.00001 0.00001 2.20620 D54 1.10611 -0.00000 -0.00000 0.00000 0.00000 1.10611 D55 -0.99503 -0.00000 -0.00000 0.00000 -0.00000 -0.99503 D56 -3.08735 -0.00000 -0.00000 0.00000 0.00000 -3.08735 D57 -1.06304 0.00000 -0.00000 0.00001 0.00000 -1.06303 D58 3.11900 0.00000 -0.00000 0.00000 0.00000 3.11900 D59 1.02668 0.00000 -0.00000 0.00001 0.00000 1.02669 D60 -3.12887 -0.00000 -0.00000 0.00000 0.00000 -3.12886 D61 1.05318 -0.00000 -0.00000 0.00000 -0.00000 1.05317 D62 -1.03914 -0.00000 -0.00000 0.00000 0.00000 -1.03914 D63 1.86193 -0.00000 -0.00000 -0.00000 -0.00000 1.86193 D64 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-0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00804 0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13518 0.00000 -0.00000 0.00000 0.00000 3.13518 D106 -0.00353 0.00000 -0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 -0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 -0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 0.00000 -0.00000 -0.00000 -0.00000 -0.01067 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000129 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.000672D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757907 -1.550581 2.613063 2 9 0 -3.555508 -0.924489 1.740377 3 9 0 -6.938746 -0.986778 -1.491319 4 8 0 -0.783489 0.306916 -1.221760 5 7 0 -2.203934 2.004664 0.784535 6 7 0 1.569238 -1.036893 0.238650 7 7 0 -1.994795 2.742621 -0.325256 8 7 0 -3.829866 3.466311 0.764822 9 7 0 8.696925 0.780211 -1.731222 10 6 0 -1.506686 -0.179453 -0.116639 11 6 0 -0.867550 -1.537797 0.291036 12 6 0 -1.387868 0.834091 1.047005 13 6 0 -2.976274 -0.397509 -0.489796 14 6 0 -0.783495 -2.491121 -0.903674 15 6 0 0.498761 -1.349446 0.899628 16 6 0 -3.934641 -0.764447 0.453136 17 6 0 -3.420290 -0.237490 -1.803050 18 6 0 2.669155 -0.932610 1.066607 19 6 0 -5.270059 -0.968570 0.152864 20 6 0 -4.752044 -0.433289 -2.158131 21 6 0 -3.306755 2.438595 1.412969 22 6 0 2.416280 -1.173664 2.389634 23 6 0 -5.651817 -0.795561 -1.168957 24 6 0 3.973947 -0.574156 0.479411 25 6 0 -2.993622 3.608042 -0.292562 26 6 0 5.158123 -0.666405 1.223088 27 6 0 4.034347 -0.132021 -0.848474 28 6 0 6.375392 -0.316924 0.660540 29 6 0 5.247168 0.218469 -1.422403 30 6 0 6.421050 0.127689 -0.666440 31 6 0 7.681717 0.489119 -1.256153 32 1 0 -1.519439 -1.969359 1.057731 33 1 0 -0.343558 1.144341 1.131939 34 1 0 -1.718984 0.407367 1.993632 35 1 0 -0.125202 -2.073279 -1.666053 36 1 0 -1.773566 -2.651018 -1.336587 37 1 0 -0.383535 -3.455347 -0.583049 38 1 0 -1.026607 1.241755 -1.341666 39 1 0 -2.695077 0.039459 -2.559117 40 1 0 -5.980303 -1.249134 0.920349 41 1 0 -5.093611 -0.310083 -3.178662 42 1 0 -3.674819 1.985548 2.323045 43 1 0 3.095587 -1.143327 3.228596 44 1 0 -3.115166 4.364816 -1.054148 45 1 0 5.135380 -1.024928 2.246363 46 1 0 3.117500 -0.064815 -1.422002 47 1 0 7.289588 -0.391509 1.238426 48 1 0 5.290841 0.562806 -2.449545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445123 0.000000 3 F 8.740840 4.679107 0.000000 4 O 4.531232 4.239659 6.295514 0.000000 5 N 4.975518 3.364570 6.045385 2.987513 0.000000 6 N 2.561244 5.341427 8.682229 3.077978 4.877078 7 N 5.885802 4.488916 6.301648 2.864200 1.349057 8 N 7.045058 4.506230 5.880927 4.817541 2.186425 9 N 9.345235 12.848351 15.737026 9.505883 11.254201 10 C 3.802584 2.863784 5.661165 1.407431 2.463460 11 C 2.834446 3.114780 6.351364 2.387171 3.818180 12 C 3.569810 2.876114 6.369528 2.406343 1.450895 13 C 4.990132 2.363661 4.129342 2.416670 2.826812 14 C 3.953224 4.138768 6.363606 2.816059 5.007972 15 C 1.744555 4.162277 7.820784 2.981273 4.309045 16 C 5.225256 1.351424 3.585384 3.725970 3.282247 17 C 6.219613 3.611943 3.610837 2.754450 3.633507 18 C 2.535011 6.261027 9.942720 4.323633 5.696853 19 C 6.536642 2.337056 2.342687 4.862692 4.317436 20 C 7.373751 4.107475 2.352159 4.144168 4.593013 21 C 5.820242 3.388128 5.775761 4.225248 1.341432 22 C 1.715281 6.012144 10.129819 5.047060 5.833052 23 C 7.480527 3.588225 1.340398 4.991880 4.852349 24 C 3.981054 7.642347 11.096887 5.128691 6.701465 25 C 7.009138 4.999240 6.173604 4.079893 2.086759 26 C 4.698479 8.732787 12.401810 6.498261 7.843904 27 C 4.972887 8.058291 11.025091 4.852170 6.793253 28 C 6.073746 10.007895 13.503535 7.428445 8.888756 29 C 6.290309 9.423197 12.245565 6.034642 7.973706 30 C 6.755954 10.316567 13.431552 7.228131 8.945318 31 C 8.189649 11.715490 14.696649 8.467237 10.207222 32 H 2.789397 2.388166 6.068938 3.304411 4.041786 33 H 3.266428 3.868705 7.410779 2.536675 2.078905 34 H 3.217490 2.282717 6.429186 3.350222 2.061177 35 H 4.400447 4.968952 6.901840 2.509196 5.191929 36 H 4.818615 3.952711 5.428878 3.121348 5.134175 37 H 3.891806 4.675998 7.063255 3.836996 5.915730 38 H 5.159604 4.537284 6.319979 0.973349 2.547324 39 H 6.418938 4.489453 4.494672 2.348238 3.909381 40 H 6.954109 2.580208 2.608369 5.832393 4.986643 41 H 8.326054 5.190395 2.590282 4.773605 5.423579 42 H 5.677796 2.970194 5.834151 4.872703 2.128586 43 H 2.451425 6.819072 11.090083 6.079153 6.630852 44 H 7.964989 5.998335 6.591694 4.683094 3.127525 45 H 4.424144 8.706184 12.639471 6.988183 8.073469 46 H 4.904787 7.434293 10.098658 3.923773 6.121209 47 H 6.774654 10.869781 14.500046 8.468464 9.801767 48 H 7.116452 9.900777 12.364554 6.202452 8.289142 6 7 8 9 10 6 N 0.000000 7 N 5.225423 0.000000 8 N 7.050250 2.253771 0.000000 9 N 7.614866 10.960870 13.052427 0.000000 10 C 3.212903 2.969897 4.411999 10.375043 0.000000 11 C 2.488290 4.469058 5.834457 10.046983 1.555568 12 C 3.591448 2.427745 3.601605 10.460617 1.547726 13 C 4.647702 3.294055 4.151119 11.797955 1.531824 14 C 2.992498 5.403136 6.896031 10.063042 2.546810 15 C 1.296342 4.946027 6.476627 8.869425 2.534463 16 C 5.514791 4.082698 4.243517 12.911772 2.561606 17 C 5.450044 3.618974 4.525468 12.160089 2.551319 18 C 1.380653 6.098937 7.853588 6.862625 4.405107 19 C 6.840177 4.972816 4.702852 14.201572 3.854649 20 C 6.787306 4.587839 4.959935 13.510352 3.842457 21 C 6.101913 2.198885 1.322852 12.518966 3.526205 22 C 2.315797 6.493497 7.948819 7.761803 4.760202 23 C 7.360927 5.157943 5.022206 14.445954 4.320772 24 C 2.460633 6.875637 8.792402 5.387739 5.527062 25 C 6.532786 1.321997 1.355527 12.113433 4.072719 26 C 3.739849 8.073603 9.903196 4.831538 6.815547 27 C 2.842075 6.699842 8.797531 4.832292 5.589354 28 C 4.878059 8.966194 10.884439 3.509095 7.921493 29 C 4.226369 7.747329 9.885594 3.508810 6.890421 30 C 5.071046 8.819337 10.875485 2.595988 7.952711 31 C 6.474994 9.978964 12.060869 1.158047 9.282900 32 H 3.328711 4.933698 5.913575 10.941320 2.140811 33 H 3.035545 2.721121 4.204838 9.490027 2.159686 34 H 3.997280 3.302533 3.914452 11.068185 2.200607 35 H 2.751931 5.337229 7.093712 9.272356 2.809939 36 H 4.032508 5.492092 6.787194 11.025437 2.769139 37 H 3.215188 6.409167 7.848777 10.085287 3.494351 38 H 3.798427 2.055013 4.152614 9.742272 1.936749 39 H 5.212525 3.575978 4.907100 11.446040 2.725049 40 H 7.583227 5.776670 5.184977 15.052246 4.715168 41 H 7.523286 5.202268 5.604397 13.909087 4.717952 42 H 6.401561 3.226319 2.155169 13.074783 3.916642 43 H 3.358696 7.324100 8.676452 7.724945 5.770664 44 H 7.265909 2.101911 2.150990 12.362577 4.910857 45 H 4.092483 8.464458 10.136164 5.635983 7.100398 46 H 2.469781 5.934653 8.094253 5.651519 4.806268 47 H 5.842814 9.923086 11.779191 3.488887 8.902562 48 H 4.861662 7.895865 10.097018 3.487787 7.224941 11 12 13 14 15 11 C 0.000000 12 C 2.543241 0.000000 13 C 2.521244 2.530145 0.000000 14 C 1.530759 3.902237 3.059867 0.000000 15 C 1.507537 2.889451 3.861678 2.489880 0.000000 16 C 3.167238 3.064973 1.393640 3.840841 4.494067 17 C 3.548588 3.660852 1.395490 3.583353 4.888750 18 C 3.670973 4.425048 5.880442 4.269867 2.216358 19 C 4.441306 4.372697 2.449607 4.854245 5.829410 20 C 4.723098 4.816309 2.436798 4.643029 6.144933 21 C 4.797932 2.527942 3.431212 6.002980 5.393953 22 C 3.914109 4.506138 6.162238 4.777043 2.434727 23 C 5.056847 5.074201 2.788949 5.161963 6.512714 24 C 4.940059 5.572646 7.019697 5.312338 3.585327 25 C 5.598252 3.473858 4.010441 6.515973 6.180190 26 C 6.159285 6.718072 8.317133 6.569288 4.720257 27 C 5.225254 5.824657 7.024809 5.364700 4.127754 28 C 7.354405 7.857633 9.422496 7.643531 5.971436 29 C 6.588636 7.106382 8.299047 6.631731 5.513398 30 C 7.537525 8.025839 9.413646 7.669414 6.301428 31 C 8.921443 9.363809 10.722229 8.981419 7.721565 32 H 1.095001 2.806556 2.643468 2.158926 2.117173 33 H 2.859292 1.092727 3.455217 4.189731 2.642431 34 H 2.721661 1.089878 2.897588 4.203659 3.033419 35 H 2.160559 4.172267 3.510042 1.090488 2.737880 36 H 2.170088 4.239842 2.691071 1.092347 3.443577 37 H 2.162242 4.697344 4.010157 1.092017 2.722425 38 H 3.227526 2.449990 2.685902 3.766338 3.750263 39 H 3.735098 3.917186 2.133565 3.577495 4.908419 40 H 5.159419 5.044435 3.426072 5.645919 6.479874 41 H 5.604076 5.735671 3.423559 5.339437 6.999096 42 H 4.942042 2.860817 3.752200 6.229931 5.528750 43 H 4.948871 5.363850 7.158923 5.825760 3.494292 44 H 6.457720 4.456952 4.797659 7.243149 7.037791 45 H 6.334154 6.888191 8.583656 6.863348 4.839136 46 H 4.580917 5.215589 6.173635 4.623136 3.728007 47 H 8.291588 8.765671 10.410318 8.612296 6.866422 48 H 7.060389 7.543515 8.550322 6.972356 6.151235 16 17 18 19 20 16 C 0.000000 17 C 2.373313 0.000000 18 C 6.634361 6.767530 0.000000 19 C 1.383897 2.789574 7.991705 0.000000 20 C 2.756180 1.392117 8.106939 2.428078 0.000000 21 C 3.402204 4.185343 6.869970 4.129310 4.805136 22 C 6.652194 7.247108 1.368376 8.007810 8.521456 23 C 2.362381 2.386050 8.617140 1.386680 1.385387 24 C 7.910921 7.745819 1.475050 9.258178 9.116985 25 C 4.534340 4.153520 7.384572 5.130881 4.785891 26 C 9.125832 9.106627 2.508050 10.487310 10.473701 27 C 8.099316 7.516246 2.484397 9.395449 8.888568 28 C 10.321825 10.101038 3.778909 11.674712 11.479472 29 C 9.422812 8.687786 3.763816 10.700589 10.047405 30 C 10.454171 9.913485 4.266662 11.770942 11.286180 31 C 11.808170 11.139193 5.704587 13.109489 12.500513 32 H 2.765963 3.846645 4.315003 3.985915 4.811551 33 H 4.123121 4.471006 3.659840 5.449165 5.722607 34 H 2.942008 4.210116 4.680884 4.229866 5.209923 35 H 4.551465 3.774453 4.071485 5.567620 4.933495 36 H 3.381198 2.958784 5.335358 4.156267 3.803234 37 H 4.574383 4.589650 4.290045 5.532065 5.540541 38 H 3.962678 2.851448 4.917957 5.012588 4.165485 39 H 3.355063 1.083638 6.547196 3.873176 2.148347 40 H 2.153588 3.872208 8.656483 1.082680 3.413395 41 H 3.839220 2.167390 8.869632 3.400559 1.083203 42 H 3.335647 4.693756 7.095088 3.997661 5.205010 43 H 7.567750 8.282188 2.213694 8.914858 9.544962 44 H 5.408584 4.672812 8.125189 5.877537 5.188446 45 H 9.249260 9.498278 2.735437 10.614098 10.840239 46 H 7.330643 6.551160 2.673436 8.581848 7.912483 47 H 11.257846 11.134441 4.655182 12.619675 12.511565 48 H 9.762002 8.771672 4.633879 10.984091 10.096369 21 22 23 24 25 21 C 0.000000 22 C 6.837794 0.000000 23 C 4.756618 8.826139 0.000000 24 C 7.934534 2.536669 9.768392 0.000000 25 C 2.091529 7.702333 5.217833 8.162950 0.000000 26 C 9.018383 3.022556 11.072189 1.401370 9.328400 27 C 8.100245 3.766763 9.714153 1.400861 7.980567 28 C 10.094701 4.404354 12.174970 2.421964 10.202557 29 C 9.281050 4.948089 10.948990 2.422033 8.982002 30 C 10.212463 5.203008 12.118540 2.791751 10.044336 31 C 11.474807 6.616754 13.395564 4.229692 11.163291 32 H 4.769775 4.230483 4.838645 5.697222 5.924855 33 H 3.245706 3.817283 6.102045 4.692534 3.888684 34 H 2.642740 4.444872 5.188080 5.972078 4.134696 35 H 6.321365 4.870014 5.694132 4.863478 6.510892 36 H 5.984553 5.798458 4.302517 6.375352 6.461761 37 H 6.875162 4.677808 5.930645 5.330829 7.535807 38 H 3.770877 5.622306 5.056980 5.623113 3.251012 39 H 4.680541 7.217186 3.372257 7.354254 4.238063 40 H 4.581471 8.524500 2.163061 9.986848 5.829543 41 H 5.641910 9.388831 2.141541 9.781198 5.300115 42 H 1.081185 6.861963 4.882332 8.273735 3.152446 43 H 7.557555 1.079923 9.796759 2.941681 8.488375 44 H 3.135873 8.551684 5.751284 8.775009 1.080506 45 H 9.162979 2.726931 11.317272 2.161999 9.694907 46 H 7.454875 4.031108 8.803348 2.146697 7.218817 47 H 10.969159 5.068153 13.169614 3.406309 11.139333 48 H 9.610216 5.890338 11.100758 3.406711 9.086163 26 27 28 29 30 26 C 0.000000 27 C 2.416569 0.000000 28 C 1.385763 2.791380 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400229 1.399184 0.000000 31 C 3.721612 3.722274 2.455586 2.455182 1.437942 32 H 6.805503 6.152558 8.075683 7.531576 8.391766 33 H 5.792720 4.971638 6.892154 6.215956 7.073023 34 H 7.002951 6.439668 8.235329 7.760944 8.568217 35 H 6.183847 4.662485 7.124292 5.845840 6.978316 36 H 7.651075 6.349446 8.708733 7.584988 8.678827 37 H 6.461448 5.534675 7.555085 6.775416 7.690739 38 H 6.962035 5.267234 7.824826 6.357192 7.560732 39 H 8.745060 6.945563 9.631542 8.025174 9.310949 40 H 11.157767 10.230831 12.393535 11.562805 12.578040 41 H 11.162456 9.422372 12.094525 10.502168 11.793655 42 H 9.287821 8.600806 10.443755 9.836300 10.691829 43 H 2.916089 4.304243 4.246760 5.302412 5.276883 44 H 9.947176 8.448632 10.720519 9.341116 10.442364 45 H 1.084503 3.404052 2.133948 3.875354 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149173 3.875446 1.084099 3.409334 2.156952 48 H 3.875152 2.150579 3.409223 1.084203 2.155496 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398651 3.329164 0.000000 34 H 9.946908 2.562138 1.782539 0.000000 35 H 8.226900 3.061649 4.269604 4.699685 0.000000 36 H 9.963399 2.502399 4.747978 4.521842 1.777480 37 H 9.003342 2.488091 4.909166 4.831487 1.774752 38 H 8.741207 4.038718 2.568028 3.507107 3.450682 39 H 10.467940 4.301054 4.513789 4.670721 3.444631 40 H 13.943080 4.520720 6.127511 4.696251 6.453751 41 H 12.943870 5.785752 6.577205 6.217351 5.484700 42 H 12.000869 4.678458 3.636435 2.534652 6.707217 43 H 6.618946 5.166570 4.632182 5.206715 5.932612 44 H 11.473209 6.864995 4.778310 5.186491 7.124843 45 H 4.587351 6.825791 5.997202 7.006972 6.639259 46 H 4.600699 5.592635 4.468063 5.939788 3.822121 47 H 2.674359 8.951046 7.786854 9.075402 8.139009 48 H 2.673182 8.068009 6.701616 8.300821 6.074235 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963793 4.801229 0.000000 39 H 3.095549 4.632681 2.389872 0.000000 40 H 4.975507 6.200919 5.988350 4.955791 0.000000 41 H 4.460483 6.230145 4.724750 2.501796 4.297666 42 H 6.205273 6.991514 4.582178 5.346275 4.212598 43 H 6.842710 5.654941 6.600636 8.272145 9.365414 44 H 7.148538 8.296909 3.768058 4.598926 6.604853 45 H 7.950801 6.661151 7.482105 9.248871 11.196741 46 H 5.533378 4.945381 4.345941 5.923677 9.468856 47 H 9.689006 8.460596 8.859093 10.691146 13.301380 48 H 7.840484 7.199160 6.449691 8.003798 11.902857 41 42 43 44 45 41 H 0.000000 42 H 6.127942 0.000000 43 H 10.431213 7.513206 0.000000 44 H 5.502952 4.168880 9.341037 0.000000 45 H 11.600610 9.310663 2.267059 10.392989 0.000000 46 H 8.400497 8.022777 4.774069 7.655264 4.295412 47 H 13.147658 11.271425 4.702728 11.667795 2.461253 48 H 10.446549 10.255967 6.322287 9.330775 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484585 4.301958 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894065 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6597081459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000001529 -0.000003056 -0.000000888 2 9 0.000000714 -0.000002436 0.000000004 3 9 -0.000000064 0.000001385 0.000000597 4 8 -0.000000535 0.000001679 0.000001128 5 7 0.000000477 -0.000000693 0.000003257 6 7 -0.000000580 -0.000000475 -0.000001948 7 7 -0.000000728 0.000000849 0.000003690 8 7 -0.000000471 -0.000001899 0.000006195 9 7 -0.000000176 0.000002746 -0.000001195 10 6 -0.000000758 0.000000362 -0.000000458 11 6 0.000000576 -0.000001260 -0.000001595 12 6 0.000000043 -0.000002165 0.000001223 13 6 0.000000839 0.000000368 0.000001848 14 6 -0.000000060 0.000001639 -0.000002303 15 6 0.000000141 -0.000000834 -0.000002830 16 6 0.000000267 -0.000000712 -0.000000766 17 6 -0.000000766 0.000001974 0.000000282 18 6 0.000001653 -0.000000769 -0.000000822 19 6 -0.000000152 -0.000000650 0.000000150 20 6 -0.000000002 0.000002455 0.000000746 21 6 -0.000001391 -0.000001231 0.000003917 22 6 -0.000000041 -0.000002879 -0.000002736 23 6 -0.000000645 0.000000657 0.000001050 24 6 -0.000000222 -0.000000291 -0.000001652 25 6 0.000001308 -0.000000623 0.000004456 26 6 -0.000000476 -0.000001317 -0.000001826 27 6 -0.000000038 0.000000973 -0.000000239 28 6 0.000001106 0.000000102 -0.000002624 29 6 -0.000000389 0.000002338 -0.000001594 30 6 -0.000000421 0.000000924 -0.000000589 31 6 -0.000000501 0.000002161 -0.000001154 32 1 0.000000262 -0.000001416 -0.000002013 33 1 0.000000249 -0.000001418 0.000001345 34 1 0.000000559 -0.000002453 0.000001222 35 1 -0.000000332 0.000001892 -0.000002473 36 1 -0.000000225 0.000001391 -0.000002746 37 1 0.000000190 0.000000555 -0.000003986 38 1 -0.000000336 0.000001535 0.000001802 39 1 -0.000000843 0.000002862 0.000000579 40 1 0.000000307 -0.000001567 -0.000000100 41 1 -0.000000718 0.000003465 0.000001058 42 1 0.000000797 -0.000003317 0.000003596 43 1 0.000000675 -0.000003894 -0.000001950 44 1 -0.000000644 0.000001037 0.000006282 45 1 0.000000677 -0.000002242 -0.000002578 46 1 -0.000000531 0.000001928 -0.000000786 47 1 0.000000217 -0.000000936 -0.000002280 48 1 -0.000000543 0.000003250 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006282 RMS 0.000001771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001205 RMS 0.000000236 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= -1.16D-10 DEPred=-1.00D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.27D-04 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00074 0.00284 0.00453 0.00512 0.00595 Eigenvalues --- 0.00766 0.00937 0.01296 0.01392 0.01482 Eigenvalues --- 0.01543 0.01797 0.01823 0.02062 0.02086 Eigenvalues --- 0.02099 0.02147 0.02152 0.02180 0.02185 Eigenvalues --- 0.02188 0.02197 0.02206 0.02210 0.02214 Eigenvalues --- 0.02237 0.02257 0.02273 0.02281 0.02300 Eigenvalues --- 0.02450 0.02492 0.02509 0.02805 0.04034 Eigenvalues --- 0.04876 0.05076 0.05226 0.05630 0.05646 Eigenvalues --- 0.05715 0.05809 0.06714 0.06752 0.07063 Eigenvalues --- 0.07774 0.08454 0.08538 0.09273 0.12400 Eigenvalues --- 0.14861 0.15753 0.15941 0.15974 0.15994 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16021 0.16089 0.16108 0.16456 0.17197 Eigenvalues --- 0.17517 0.19382 0.20317 0.21996 0.22252 Eigenvalues --- 0.22683 0.23108 0.23561 0.23924 0.24087 Eigenvalues --- 0.24282 0.24414 0.24902 0.24989 0.25008 Eigenvalues --- 0.25251 0.25614 0.25978 0.26330 0.27574 Eigenvalues --- 0.28613 0.29079 0.29465 0.30625 0.31619 Eigenvalues --- 0.32988 0.33181 0.33895 0.34097 0.34524 Eigenvalues --- 0.34571 0.34604 0.34698 0.34898 0.35284 Eigenvalues --- 0.35477 0.35484 0.35533 0.35584 0.35635 Eigenvalues --- 0.35691 0.35864 0.35911 0.36123 0.36357 Eigenvalues --- 0.37197 0.39957 0.40415 0.41910 0.42625 Eigenvalues --- 0.43196 0.43843 0.44996 0.45864 0.46652 Eigenvalues --- 0.46724 0.47230 0.47343 0.47532 0.47602 Eigenvalues --- 0.48045 0.49421 0.49909 0.52089 0.52946 Eigenvalues --- 0.53016 0.53633 0.55444 0.56796 0.62613 Eigenvalues --- 0.64682 0.65231 1.29986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.14638784D-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: 0.14052 0.85948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29673 0.00000 -0.00000 0.00000 0.00000 3.29673 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R14 2.56157 0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R32 2.58586 -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 2.62045 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64821 -0.00000 -0.00000 0.00000 0.00000 2.64821 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 -0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 -0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09781 -0.00000 -0.00000 0.00000 -0.00000 2.09781 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 -0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 -0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94882 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 -0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 -0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87772 0.00000 -0.00000 0.00000 0.00000 1.87773 A24 1.89414 -0.00000 0.00001 -0.00001 -0.00000 1.89413 A25 1.95336 0.00000 -0.00000 0.00001 0.00000 1.95336 A26 1.91134 -0.00000 0.00000 -0.00000 -0.00000 1.91134 A27 2.13222 0.00000 -0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 -0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 -0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 0.00000 -0.00000 1.89555 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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 0.000020 0.000004 NO Predicted change in Energy=-4.770558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757905 -1.550576 2.613062 2 9 0 -3.555510 -0.924492 1.740373 3 9 0 -6.938742 -0.986772 -1.491330 4 8 0 -0.783487 0.306925 -1.221754 5 7 0 -2.203936 2.004661 0.784548 6 7 0 1.569239 -1.036896 0.238648 7 7 0 -1.994800 2.742622 -0.325240 8 7 0 -3.829874 3.466301 0.764839 9 7 0 8.696926 0.780197 -1.731229 10 6 0 -1.506685 -0.179450 -0.116637 11 6 0 -0.867549 -1.537797 0.291031 12 6 0 -1.387868 0.834088 1.047012 13 6 0 -2.976272 -0.397504 -0.489797 14 6 0 -0.783494 -2.491115 -0.903682 15 6 0 0.498762 -1.349448 0.899625 16 6 0 -3.934641 -0.764445 0.453131 17 6 0 -3.420286 -0.237481 -1.803052 18 6 0 2.669155 -0.932610 1.066606 19 6 0 -5.270058 -0.968568 0.152857 20 6 0 -4.752039 -0.433280 -2.158136 21 6 0 -3.306760 2.438585 1.412983 22 6 0 2.416278 -1.173660 2.389633 23 6 0 -5.651814 -0.795555 -1.168964 24 6 0 3.973947 -0.574157 0.479411 25 6 0 -2.993631 3.608038 -0.292545 26 6 0 5.158119 -0.666371 1.223098 27 6 0 4.034352 -0.132059 -0.848486 28 6 0 6.375388 -0.316892 0.660548 29 6 0 5.247173 0.218428 -1.422418 30 6 0 6.421050 0.127682 -0.666445 31 6 0 7.681718 0.489108 -1.256159 32 1 0 -1.519440 -1.969362 1.057724 33 1 0 -0.343557 1.144340 1.131943 34 1 0 -1.718979 0.407360 1.993639 35 1 0 -0.125203 -2.073268 -1.666061 36 1 0 -1.773565 -2.651013 -1.336594 37 1 0 -0.383530 -3.455341 -0.583061 38 1 0 -1.026609 1.241763 -1.341658 39 1 0 -2.695072 0.039469 -2.559117 40 1 0 -5.980304 -1.249135 0.920339 41 1 0 -5.093604 -0.310071 -3.178666 42 1 0 -3.674820 1.985534 2.323058 43 1 0 3.095582 -1.143321 3.228596 44 1 0 -3.115177 4.364814 -1.054129 45 1 0 5.135374 -1.024863 2.246383 46 1 0 3.117507 -0.064880 -1.422023 47 1 0 7.289581 -0.391450 1.238442 48 1 0 5.290849 0.562735 -2.449570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445122 0.000000 3 F 8.740839 4.679107 0.000000 4 O 4.531226 4.239658 6.295513 0.000000 5 N 4.975508 3.364565 6.045385 2.987513 0.000000 6 N 2.561244 5.341429 8.682227 3.077978 4.877082 7 N 5.885793 4.488909 6.301643 2.864200 1.349057 8 N 7.045048 4.506219 5.880919 4.817539 2.186425 9 N 9.345235 12.848353 15.737021 9.505881 11.254210 10 C 3.802580 2.863783 5.661164 1.407431 2.463460 11 C 2.834447 3.114782 6.351363 2.387171 3.818180 12 C 3.569801 2.876113 6.369530 2.406341 1.450895 13 C 4.990129 2.363661 4.129342 2.416669 2.826811 14 C 3.953228 4.138769 6.363604 2.816061 5.007972 15 C 1.744555 4.162278 7.820783 2.981272 4.309045 16 C 5.225255 1.351424 3.585383 3.725970 3.282245 17 C 6.219610 3.611943 3.610836 2.754450 3.633508 18 C 2.535011 6.261028 9.942718 4.323630 5.696853 19 C 6.536642 2.337056 2.342687 4.862691 4.317434 20 C 7.373748 4.107474 2.352158 4.144168 4.593014 21 C 5.820232 3.388119 5.775759 4.225248 1.341432 22 C 1.715280 6.012143 10.129817 5.047053 5.833043 23 C 7.480526 3.588225 1.340398 4.991880 4.852349 24 C 3.981054 7.642348 11.096885 5.128689 6.701467 25 C 7.009128 4.999230 6.173594 4.079891 2.086760 26 C 4.698479 8.732785 12.401807 6.498253 7.843889 27 C 4.972888 8.058296 11.025088 4.852175 6.793277 28 C 6.073747 10.007893 13.503532 7.428438 8.888745 29 C 6.290310 9.423202 12.245561 6.034646 7.973729 30 C 6.755955 10.316568 13.431547 7.228129 8.945323 31 C 8.189650 11.715492 14.696644 8.467234 10.207229 32 H 2.789401 2.388167 6.068937 3.304411 4.041784 33 H 3.266421 3.868706 7.410779 2.536669 2.078905 34 H 3.217476 2.282722 6.429193 3.350222 2.061178 35 H 4.400452 4.968952 6.901834 2.509196 5.191929 36 H 4.818619 3.952712 5.428876 3.121353 5.134177 37 H 3.891813 4.676002 7.063256 3.836996 5.915729 38 H 5.159599 4.537281 6.319975 0.973348 2.547325 39 H 6.418935 4.489453 4.494672 2.348240 3.909385 40 H 6.954110 2.580209 2.608368 5.832393 4.986641 41 H 8.326051 5.190395 2.590282 4.773604 5.423581 42 H 5.677784 2.970187 5.834153 4.872702 2.128586 43 H 2.451423 6.819070 11.090079 6.079145 6.630841 44 H 7.964980 5.998325 6.591681 4.683091 3.127526 45 H 4.424145 8.706180 12.639470 6.988172 8.073440 46 H 4.904786 7.434301 10.098655 3.923786 6.121251 47 H 6.774655 10.869778 14.500043 8.468455 9.801747 48 H 7.116453 9.900784 12.364549 6.202461 8.289178 6 7 8 9 10 6 N 0.000000 7 N 5.225429 0.000000 8 N 7.050254 2.253771 0.000000 9 N 7.614865 10.960881 13.052442 0.000000 10 C 3.212904 2.969895 4.411996 10.375043 0.000000 11 C 2.488290 4.469057 5.834454 10.046981 1.555569 12 C 3.591451 2.427745 3.601605 10.460621 1.547726 13 C 4.647701 3.294050 4.151113 11.797953 1.531823 14 C 2.992495 5.403135 6.896028 10.063035 2.546810 15 C 1.296342 4.946027 6.476627 8.869424 2.534463 16 C 5.514792 4.082692 4.243507 12.911772 2.561606 17 C 5.450042 3.618971 4.525464 12.160084 2.551319 18 C 1.380654 6.098938 7.853589 6.862625 4.405106 19 C 6.840177 4.972809 4.702841 14.201571 3.854648 20 C 6.787303 4.587835 4.959929 13.510346 3.842456 21 C 6.101918 2.198885 1.322852 12.518977 3.526203 22 C 2.315797 6.493490 7.948812 7.761804 4.760198 23 C 7.360926 5.157938 5.022198 14.445950 4.320772 24 C 2.460633 6.875641 8.792406 5.387739 5.527061 25 C 6.532792 1.321997 1.355527 12.113448 4.072716 26 C 3.739852 8.073589 9.903182 4.831538 6.815541 27 C 2.842072 6.699869 8.797560 4.832292 5.589360 28 C 4.878060 8.966184 10.884430 3.509094 7.921489 29 C 4.226366 7.747356 9.885624 3.508810 6.890426 30 C 5.071045 8.819346 10.875495 2.595988 7.952711 31 C 6.474993 9.978974 12.060882 1.158047 9.282900 32 H 3.328711 4.933696 5.913570 10.941319 2.140811 33 H 3.035549 2.721120 4.204839 9.490031 2.159684 34 H 3.997280 3.302533 3.914453 11.068185 2.200609 35 H 2.751930 5.337228 7.093708 9.272350 2.809939 36 H 4.032506 5.492093 6.787191 11.025431 2.769142 37 H 3.215181 6.409166 7.848773 10.085274 3.494351 38 H 3.798432 2.055013 4.152613 9.742276 1.936749 39 H 5.212524 3.575979 4.907100 11.446034 2.725050 40 H 7.583229 5.776664 5.184965 15.052246 4.715168 41 H 7.523283 5.202265 5.604394 13.909079 4.717952 42 H 6.401563 3.226319 2.155170 13.074791 3.916641 43 H 3.358696 7.324090 8.676443 7.724949 5.770659 44 H 7.265914 2.101911 2.150991 12.362594 4.910853 45 H 4.092488 8.464430 10.136133 5.635982 7.100390 46 H 2.469773 5.934702 8.094301 5.651520 4.806279 47 H 5.842816 9.923067 11.779170 3.488886 8.902556 48 H 4.861658 7.895908 10.097065 3.487788 7.224949 11 12 13 14 15 11 C 0.000000 12 C 2.543241 0.000000 13 C 2.521244 2.530145 0.000000 14 C 1.530759 3.902237 3.059867 0.000000 15 C 1.507537 2.889450 3.861677 2.489880 0.000000 16 C 3.167239 3.064973 1.393639 3.840842 4.494068 17 C 3.548586 3.660853 1.395490 3.583351 4.888748 18 C 3.670973 4.425046 5.880440 4.269866 2.216358 19 C 4.441306 4.372698 2.449607 4.854244 5.829410 20 C 4.723096 4.816311 2.436798 4.643026 6.144931 21 C 4.797930 2.527942 3.431209 6.002978 5.393952 22 C 3.914109 4.506130 6.162234 4.777045 2.434727 23 C 5.056846 5.074202 2.788949 5.161961 6.512714 24 C 4.940059 5.572646 7.019695 5.312336 3.585328 25 C 5.598250 3.473858 4.010434 6.515970 6.180190 26 C 6.159287 6.718060 8.317128 6.569296 4.720259 27 C 5.225250 5.824673 7.024811 5.364683 4.127751 28 C 7.354407 7.857624 9.422491 7.643537 5.971438 29 C 6.588631 7.106397 8.299048 6.631715 5.513395 30 C 7.537523 8.025842 9.413644 7.669408 6.301427 31 C 8.921441 9.363813 10.722226 8.981413 7.721564 32 H 1.095001 2.806556 2.643467 2.158926 2.117174 33 H 2.859293 1.092727 3.455215 4.189731 2.642432 34 H 2.721661 1.089878 2.897593 4.203660 3.033416 35 H 2.160560 4.172267 3.510039 1.090488 2.737881 36 H 2.170087 4.239844 2.691073 1.092347 3.443576 37 H 2.162241 4.697343 4.010159 1.092017 2.722422 38 H 3.227527 2.449991 2.685899 3.766338 3.750264 39 H 3.735098 3.917189 2.133566 3.577493 4.908418 40 H 5.159420 5.044437 3.426072 5.645920 6.479876 41 H 5.604074 5.735673 3.423559 5.339434 6.999094 42 H 4.942040 2.860816 3.752199 6.229928 5.528747 43 H 4.948870 5.363840 7.158918 5.825762 3.494292 44 H 6.457717 4.456952 4.797650 7.243145 7.037791 45 H 6.334161 6.888169 8.583651 6.863367 4.839141 46 H 4.580908 5.215619 6.173640 4.623105 3.728002 47 H 8.291591 8.765655 10.410312 8.612307 6.866425 48 H 7.060382 7.543539 8.550325 6.972331 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373313 0.000000 18 C 6.634362 6.767527 0.000000 19 C 1.383897 2.789574 7.991704 0.000000 20 C 2.756179 1.392117 8.106936 2.428078 0.000000 21 C 3.402198 4.185343 6.869970 4.129304 4.805135 22 C 6.652193 7.247103 1.368376 8.007808 8.521451 23 C 2.362381 2.386050 8.617139 1.386680 1.385387 24 C 7.910921 7.745816 1.475049 9.258177 9.116981 25 C 4.534329 4.153514 7.384573 5.130870 4.785883 26 C 9.125830 9.106622 2.508051 10.487308 10.473697 27 C 8.099319 7.516244 2.484396 9.395450 8.888565 28 C 10.321823 10.101032 3.778910 11.674710 11.479467 29 C 9.422815 8.687783 3.763815 10.700589 10.047400 30 C 10.454170 9.913481 4.266662 11.770940 11.286175 31 C 11.808170 11.139188 5.704587 13.109487 12.500507 32 H 2.765964 3.846643 4.315004 3.985914 4.811549 33 H 4.123121 4.471004 3.659839 5.449165 5.722605 34 H 2.942015 4.210121 4.680879 4.229873 5.209929 35 H 4.551463 3.774447 4.071487 5.567617 4.933489 36 H 3.381199 2.958785 5.335358 4.156267 3.803233 37 H 4.574386 4.589649 4.290042 5.532068 5.540540 38 H 3.962675 2.851444 4.917957 5.012585 4.165482 39 H 3.355063 1.083638 6.547193 3.873177 2.148347 40 H 2.153589 3.872208 8.656485 1.082680 3.413394 41 H 3.839219 2.167390 8.869629 3.400559 1.083203 42 H 3.335644 4.693758 7.095086 3.997660 5.205013 43 H 7.567747 8.282183 2.213694 8.914856 9.544957 44 H 5.408572 4.672804 8.125190 5.877525 5.188435 45 H 9.249256 9.498273 2.735438 10.614096 10.840235 46 H 7.330648 6.551161 2.673434 8.581850 7.912480 47 H 11.257842 11.134435 4.655182 12.619672 12.511560 48 H 9.762006 8.771670 4.633879 10.984092 10.096365 21 22 23 24 25 21 C 0.000000 22 C 6.837786 0.000000 23 C 4.756616 8.826136 0.000000 24 C 7.934537 2.536669 9.768390 0.000000 25 C 2.091530 7.702326 5.217823 8.162954 0.000000 26 C 9.018369 3.022556 11.072186 1.401370 9.328386 27 C 8.100270 3.766765 9.714152 1.400861 7.980598 28 C 10.094692 4.404355 12.174967 2.421965 10.202548 29 C 9.281075 4.948091 10.948987 2.422033 8.982033 30 C 10.212471 5.203009 12.118537 2.791751 10.044346 31 C 11.474817 6.616756 13.395560 4.229692 11.163304 32 H 4.769771 4.230484 4.838644 5.697222 5.924851 33 H 3.245708 3.817276 6.102045 4.692534 3.888684 34 H 2.642742 4.444860 5.188088 5.972075 4.134696 35 H 6.321363 4.870018 5.694127 4.863478 6.510888 36 H 5.984553 5.798459 4.302516 6.375351 6.461758 37 H 6.875160 4.677810 5.930646 5.330823 7.535804 38 H 3.770878 5.622301 5.056977 5.623115 3.251011 39 H 4.680544 7.217182 3.372257 7.354251 4.238062 40 H 4.581465 8.524501 2.163060 9.986849 5.829532 41 H 5.641911 9.388827 2.141541 9.781194 5.300109 42 H 1.081185 6.861953 4.882334 8.273735 3.152446 43 H 7.557545 1.079923 9.796756 2.941682 8.488367 44 H 3.135873 8.551677 5.751272 8.775014 1.080506 45 H 9.162950 2.726929 11.317270 2.161999 9.694877 46 H 7.454918 4.031109 8.803347 2.146696 7.218868 47 H 10.969139 5.068154 13.169610 3.406309 11.139313 48 H 9.610255 5.890341 11.100756 3.406711 9.086211 26 27 28 29 30 26 C 0.000000 27 C 2.416569 0.000000 28 C 1.385764 2.791380 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400229 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455182 1.437941 32 H 6.805507 6.152554 8.075686 7.531572 8.391765 33 H 5.792705 4.971658 6.892143 6.215974 7.073026 34 H 7.002936 6.439679 8.235318 7.760954 8.568217 35 H 6.183858 4.662469 7.124300 5.845824 6.978312 36 H 7.651083 6.349431 8.708739 7.584973 8.678822 37 H 6.461458 5.534648 7.555091 6.775390 7.690729 38 H 6.962026 5.267250 7.824819 6.357206 7.560735 39 H 8.745054 6.945561 9.631536 8.025171 9.310943 40 H 11.157767 10.230833 12.393535 11.562807 12.578040 41 H 11.162451 9.422367 12.094519 10.502161 11.793648 42 H 9.287805 8.600827 10.443744 9.836321 10.691834 43 H 2.916087 4.304247 4.246762 5.302418 5.276886 44 H 9.947162 8.448664 10.720510 9.341149 10.442376 45 H 1.084503 3.404052 2.133948 3.875354 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156952 48 H 3.875152 2.150579 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398655 3.329165 0.000000 34 H 9.946908 2.562139 1.782539 0.000000 35 H 8.226895 3.061650 4.269602 4.699685 0.000000 36 H 9.963393 2.502397 4.747978 4.521845 1.777480 37 H 9.003330 2.488092 4.909164 4.831487 1.774752 38 H 8.741210 4.038718 2.568025 3.507109 3.450681 39 H 10.467934 4.301053 4.513788 4.670727 3.444624 40 H 13.943080 4.520721 6.127513 4.696258 6.453749 41 H 12.943862 5.785750 6.577203 6.217358 5.484692 42 H 12.000876 4.678454 3.636437 2.534652 6.707215 43 H 6.618950 5.166571 4.632173 5.206701 5.932616 44 H 11.473224 6.864990 4.778310 5.186492 7.124838 45 H 4.587350 6.825799 5.997174 7.006946 6.639280 46 H 4.600699 5.592627 4.468100 5.939811 3.822087 47 H 2.674358 8.951051 7.786835 9.075383 8.139022 48 H 2.673182 8.068002 6.701644 8.300839 6.074209 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963796 4.801229 0.000000 39 H 3.095551 4.632680 2.389871 0.000000 40 H 4.975507 6.200922 5.988348 4.955792 0.000000 41 H 4.460482 6.230143 4.724747 2.501794 4.297665 42 H 6.205272 6.991512 4.582179 5.346280 4.212596 43 H 6.842711 5.654944 6.600630 8.272140 9.365413 44 H 7.148535 8.296905 3.768055 4.598923 6.604840 45 H 7.950819 6.661177 7.482089 9.248866 11.196740 46 H 5.533351 4.945336 4.345972 5.923677 9.468859 47 H 9.689017 8.460611 8.859082 10.691139 13.301379 48 H 7.840461 7.199122 6.449715 8.003796 11.902859 41 42 43 44 45 41 H 0.000000 42 H 6.127946 0.000000 43 H 10.431207 7.513193 0.000000 44 H 5.502943 4.168880 9.341029 0.000000 45 H 11.600606 9.310632 2.267052 10.392959 0.000000 46 H 8.400491 8.022813 4.774074 7.655318 4.295411 47 H 13.147652 11.271404 4.702728 11.667774 2.461253 48 H 10.446542 10.256001 6.322294 9.330828 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894067 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6602001144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1473. 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 4.44D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000001232 -0.000003106 -0.000001372 2 9 0.000000635 -0.000002372 -0.000000067 3 9 -0.000000453 0.000001325 0.000000508 4 8 -0.000000482 0.000001657 0.000000882 5 7 -0.000000092 -0.000000467 0.000003305 6 7 -0.000000673 -0.000000576 -0.000001578 7 7 -0.000000551 0.000000574 0.000003903 8 7 -0.000000564 -0.000001834 0.000006013 9 7 -0.000000475 0.000002696 -0.000001055 10 6 -0.000000657 0.000000131 -0.000000147 11 6 0.000000565 -0.000000894 -0.000001480 12 6 0.000000171 -0.000001863 0.000001153 13 6 0.000000170 0.000000213 0.000001278 14 6 -0.000000109 0.000001475 -0.000002384 15 6 0.000000155 -0.000000714 -0.000002696 16 6 0.000000807 -0.000000676 -0.000000700 17 6 -0.000000420 0.000001949 0.000000790 18 6 0.000001563 -0.000000663 -0.000000873 19 6 -0.000000335 -0.000000616 0.000000071 20 6 -0.000000078 0.000002392 0.000000526 21 6 -0.000000452 -0.000001602 0.000003830 22 6 0.000000195 -0.000002900 -0.000002510 23 6 -0.000000317 0.000000748 0.000001181 24 6 -0.000000104 -0.000000426 -0.000001699 25 6 0.000001145 -0.000000474 0.000004588 26 6 -0.000000269 -0.000001242 -0.000002020 27 6 -0.000000047 0.000001153 -0.000000486 28 6 0.000000732 -0.000000147 -0.000002482 29 6 -0.000000476 0.000002331 -0.000001293 30 6 -0.000000467 0.000000972 -0.000000676 31 6 -0.000000030 0.000002296 -0.000001429 32 1 0.000000328 -0.000001512 -0.000001944 33 1 0.000000197 -0.000001405 0.000001486 34 1 0.000000487 -0.000002453 0.000001106 35 1 -0.000000338 0.000001888 -0.000002442 36 1 -0.000000202 0.000001400 -0.000002765 37 1 0.000000170 0.000000543 -0.000004061 38 1 -0.000000276 0.000001530 0.000001796 39 1 -0.000000838 0.000002853 0.000000675 40 1 0.000000340 -0.000001577 0.000000020 41 1 -0.000000756 0.000003465 0.000001023 42 1 0.000000575 -0.000003237 0.000003556 43 1 0.000000797 -0.000003870 -0.000001992 44 1 -0.000000716 0.000001060 0.000006290 45 1 0.000000683 -0.000002410 -0.000002459 46 1 -0.000000462 0.000002036 -0.000000766 47 1 0.000000277 -0.000001048 -0.000002241 48 1 -0.000000583 0.000003401 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006290 RMS 0.000001750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000994 RMS 0.000000203 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= -4.00D-11 DEPred=-4.77D-11 R= 8.39D-01 Trust test= 8.39D-01 RLast= 6.50D-05 DXMaxT set to 1.63D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00109 0.00250 0.00424 0.00515 0.00559 Eigenvalues --- 0.00875 0.00948 0.01239 0.01443 0.01485 Eigenvalues --- 0.01549 0.01797 0.01935 0.02085 0.02097 Eigenvalues --- 0.02134 0.02148 0.02163 0.02179 0.02187 Eigenvalues --- 0.02195 0.02201 0.02203 0.02211 0.02237 Eigenvalues --- 0.02251 0.02273 0.02276 0.02290 0.02331 Eigenvalues --- 0.02446 0.02504 0.02550 0.02798 0.04065 Eigenvalues --- 0.04880 0.05062 0.05267 0.05628 0.05644 Eigenvalues --- 0.05716 0.05888 0.06684 0.06689 0.07021 Eigenvalues --- 0.07756 0.08464 0.08516 0.09281 0.12383 Eigenvalues --- 0.14869 0.15368 0.15794 0.15937 0.15993 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16011 Eigenvalues --- 0.16025 0.16062 0.16158 0.16281 0.17123 Eigenvalues --- 0.17488 0.19516 0.20625 0.21601 0.22029 Eigenvalues --- 0.22578 0.22736 0.23464 0.23979 0.24001 Eigenvalues --- 0.24193 0.24404 0.24900 0.24989 0.25042 Eigenvalues --- 0.25248 0.25503 0.25971 0.26594 0.27632 Eigenvalues --- 0.28403 0.28800 0.29456 0.30671 0.31530 Eigenvalues --- 0.32557 0.33729 0.33804 0.34097 0.34519 Eigenvalues --- 0.34561 0.34574 0.34691 0.34908 0.35216 Eigenvalues --- 0.35476 0.35486 0.35557 0.35569 0.35636 Eigenvalues --- 0.35643 0.35727 0.35919 0.36100 0.36319 Eigenvalues --- 0.37103 0.40123 0.40463 0.41909 0.42642 Eigenvalues --- 0.43179 0.43663 0.44449 0.45835 0.46427 Eigenvalues --- 0.46716 0.47175 0.47425 0.47580 0.47910 Eigenvalues --- 0.48026 0.49050 0.49531 0.51689 0.52427 Eigenvalues --- 0.53054 0.53373 0.54836 0.56851 0.62068 Eigenvalues --- 0.65123 0.66451 1.30256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.33431447D-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: 0.24353 0.75647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29673 0.00000 -0.00000 0.00000 0.00000 3.29673 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.759202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757906 -1.550583 2.613062 2 9 0 -3.555501 -0.924492 1.740376 3 9 0 -6.938745 -0.986768 -1.491314 4 8 0 -0.783486 0.306926 -1.221757 5 7 0 -2.203932 2.004664 0.784542 6 7 0 1.569240 -1.036894 0.238649 7 7 0 -1.994793 2.742624 -0.325246 8 7 0 -3.829884 3.466287 0.764816 9 7 0 8.696927 0.780201 -1.731224 10 6 0 -1.506684 -0.179448 -0.116639 11 6 0 -0.867549 -1.537796 0.291031 12 6 0 -1.387863 0.834091 1.047008 13 6 0 -2.976271 -0.397502 -0.489795 14 6 0 -0.783495 -2.491115 -0.903681 15 6 0 0.498762 -1.349447 0.899625 16 6 0 -3.934637 -0.764444 0.453135 17 6 0 -3.420290 -0.237477 -1.803048 18 6 0 2.669156 -0.932611 1.066608 19 6 0 -5.270056 -0.968567 0.152866 20 6 0 -4.752045 -0.433276 -2.158127 21 6 0 -3.306766 2.438579 1.412967 22 6 0 2.416279 -1.173670 2.389633 23 6 0 -5.651816 -0.795553 -1.168953 24 6 0 3.973948 -0.574157 0.479414 25 6 0 -2.993631 3.608030 -0.292561 26 6 0 5.158122 -0.666382 1.223097 27 6 0 4.034351 -0.132045 -0.848479 28 6 0 6.375391 -0.316902 0.660547 29 6 0 5.247171 0.218444 -1.422410 30 6 0 6.421050 0.127685 -0.666441 31 6 0 7.681718 0.489113 -1.256155 32 1 0 -1.519440 -1.969359 1.057724 33 1 0 -0.343553 1.144344 1.131933 34 1 0 -1.718971 0.407366 1.993637 35 1 0 -0.125206 -2.073271 -1.666062 36 1 0 -1.773567 -2.651015 -1.336591 37 1 0 -0.383531 -3.455341 -0.583059 38 1 0 -1.026603 1.241765 -1.341660 39 1 0 -2.695080 0.039473 -2.559117 40 1 0 -5.980299 -1.249135 0.920351 41 1 0 -5.093613 -0.310066 -3.178656 42 1 0 -3.674828 1.985526 2.323041 43 1 0 3.095583 -1.143339 3.228597 44 1 0 -3.115177 4.364804 -1.054147 45 1 0 5.135378 -1.024885 2.246378 46 1 0 3.117504 -0.064857 -1.422012 47 1 0 7.289585 -0.391470 1.238437 48 1 0 5.290846 0.562762 -2.449558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445114 0.000000 3 F 8.740836 4.679107 0.000000 4 O 4.531232 4.239656 6.295515 0.000000 5 N 4.975514 3.364566 6.045381 2.987510 0.000000 6 N 2.561245 5.341421 8.682228 3.077979 4.877079 7 N 5.885798 4.488913 6.301646 2.864196 1.349057 8 N 7.045056 4.506211 5.880887 4.817528 2.186424 9 N 9.345236 12.848345 15.737026 9.505882 11.254205 10 C 3.802584 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351362 2.387172 3.818179 12 C 3.569807 2.876113 6.369528 2.406340 1.450895 13 C 4.990129 2.363660 4.129343 2.416670 2.826808 14 C 3.953227 4.138764 6.363605 2.816062 5.007971 15 C 1.744556 4.162270 7.820782 2.981273 4.309044 16 C 5.225252 1.351425 3.585383 3.725970 3.282244 17 C 6.219613 3.611942 3.610836 2.754452 3.633503 18 C 2.535012 6.261020 9.942719 4.323633 5.696853 19 C 6.536637 2.337056 2.342687 4.862692 4.317433 20 C 7.373749 4.107473 2.352158 4.144170 4.593009 21 C 5.820240 3.388113 5.775735 4.225240 1.341433 22 C 1.715280 6.012135 10.129815 5.047059 5.833050 23 C 7.480524 3.588225 1.340397 4.991882 4.852346 24 C 3.981054 7.642340 11.096886 5.128691 6.701465 25 C 7.009134 4.999229 6.173581 4.079882 2.086758 26 C 4.698480 8.732778 12.401808 6.498257 7.843893 27 C 4.972887 8.058286 11.025090 4.852173 6.793266 28 C 6.073749 10.007887 13.503534 7.428442 8.888747 29 C 6.290309 9.423192 12.245564 6.034643 7.973717 30 C 6.755955 10.316560 13.431550 7.228129 8.945318 31 C 8.189650 11.715484 14.696648 8.467235 10.207224 32 H 2.789400 2.388159 6.068932 3.304411 4.041783 33 H 3.266433 3.868707 7.410777 2.536665 2.078904 34 H 3.217478 2.282724 6.429194 3.350221 2.061178 35 H 4.400453 4.968947 6.901836 2.509198 5.191928 36 H 4.818616 3.952707 5.428878 3.121355 5.134176 37 H 3.891808 4.675996 7.063257 3.836997 5.915728 38 H 5.159603 4.537283 6.319982 0.973348 2.547323 39 H 6.418942 4.489454 4.494671 2.348245 3.909381 40 H 6.954103 2.580210 2.608368 5.832393 4.986642 41 H 8.326052 5.190394 2.590282 4.773607 5.423575 42 H 5.677790 2.970175 5.834123 4.872694 2.128586 43 H 2.451421 6.819062 11.090077 6.079152 6.630851 44 H 7.964985 5.998324 6.591669 4.683082 3.127524 45 H 4.424147 8.706175 12.639471 6.988178 8.073450 46 H 4.904784 7.434290 10.098657 3.923780 6.121232 47 H 6.774657 10.869772 14.500045 8.468459 9.801753 48 H 7.116452 9.900774 12.364553 6.202456 8.289161 6 7 8 9 10 6 N 0.000000 7 N 5.225424 0.000000 8 N 7.050250 2.253771 0.000000 9 N 7.614864 10.960873 13.052443 0.000000 10 C 3.212904 2.969894 4.411984 10.375042 0.000000 11 C 2.488290 4.469056 5.834445 10.046981 1.555569 12 C 3.591447 2.427744 3.601604 10.460615 1.547726 13 C 4.647701 3.294050 4.151092 11.797953 1.531822 14 C 2.992497 5.403134 6.896014 10.063039 2.546810 15 C 1.296342 4.946025 6.476623 8.869424 2.534463 16 C 5.514789 4.082695 4.243489 12.911769 2.561605 17 C 5.450046 3.618970 4.525435 12.160089 2.551319 18 C 1.380655 6.098936 7.853592 6.862625 4.405107 19 C 6.840175 4.972814 4.702819 14.201570 3.854647 20 C 6.787306 4.587835 4.959896 13.510352 3.842456 21 C 6.101915 2.198887 1.322852 12.518978 3.526195 22 C 2.315797 6.493495 7.948823 7.761805 4.760201 23 C 7.360926 5.157941 5.022169 14.445954 4.320772 24 C 2.460633 6.875637 8.792408 5.387739 5.527061 25 C 6.532786 1.321996 1.355528 12.113443 4.072708 26 C 3.739852 8.073591 9.903193 4.831538 6.815544 27 C 2.842071 6.699855 8.797551 4.832293 5.589356 28 C 4.878060 8.966184 10.884440 3.509093 7.921491 29 C 4.226366 7.747341 9.885614 3.508811 6.890422 30 C 5.071045 8.819338 10.875496 2.595988 7.952709 31 C 6.474992 9.978966 12.060882 1.158047 9.282899 32 H 3.328711 4.933695 5.913560 10.941319 2.140811 33 H 3.035544 2.721114 4.204842 9.490023 2.159683 34 H 3.997274 3.302533 3.914454 11.068176 2.200610 35 H 2.751935 5.337226 7.093695 9.272356 2.809939 36 H 4.032509 5.492094 6.787174 11.025436 2.769143 37 H 3.215183 6.409165 7.848761 10.085278 3.494351 38 H 3.798429 2.055009 4.152604 9.742271 1.936750 39 H 5.212531 3.575976 4.907073 11.446044 2.725052 40 H 7.583225 5.776669 5.184947 15.052243 4.715168 41 H 7.523287 5.202264 5.604358 13.909088 4.717951 42 H 6.401559 3.226320 2.155171 13.074792 3.916631 43 H 3.358696 7.324099 8.676460 7.724952 5.770663 44 H 7.265908 2.101910 2.150991 12.362590 4.910845 45 H 4.092489 8.464437 10.136152 5.635981 7.100395 46 H 2.469772 5.934679 8.094282 5.651521 4.806272 47 H 5.842816 9.923070 11.779185 3.488884 8.902558 48 H 4.861657 7.895887 10.097048 3.487789 7.224943 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902237 3.059867 0.000000 15 C 1.507537 2.889449 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840839 4.494064 17 C 3.548588 3.660852 1.395490 3.583355 4.888750 18 C 3.670974 4.425045 5.880440 4.269868 2.216359 19 C 4.441303 4.372698 2.449607 4.854243 5.829406 20 C 4.723097 4.816308 2.436798 4.643030 6.144931 21 C 4.797924 2.527942 3.431193 6.002969 5.393950 22 C 3.914108 4.506134 6.162235 4.777042 2.434727 23 C 5.056846 5.074201 2.788950 5.161962 6.512712 24 C 4.940059 5.572643 7.019695 5.312339 3.585328 25 C 5.598243 3.473855 4.010423 6.515961 6.180186 26 C 6.159287 6.718061 8.317130 6.569296 4.720259 27 C 5.225250 5.824663 7.024809 5.364690 4.127750 28 C 7.354407 7.857624 9.422492 7.643537 5.971438 29 C 6.588631 7.106386 8.299046 6.631721 5.513395 30 C 7.537523 8.025836 9.413643 7.669411 6.301427 31 C 8.921441 9.363807 10.722226 8.981416 7.721564 32 H 1.095001 2.806557 2.643465 2.158924 2.117174 33 H 2.859294 1.092727 3.455213 4.189730 2.642434 34 H 2.721662 1.089878 2.897594 4.203661 3.033413 35 H 2.160560 4.172267 3.510040 1.090488 2.737883 36 H 2.170087 4.239844 2.691074 1.092347 3.443576 37 H 2.162241 4.697343 4.010159 1.092017 2.722421 38 H 3.227528 2.449988 2.685903 3.766341 3.750263 39 H 3.735102 3.917189 2.133567 3.577500 4.908423 40 H 5.159417 5.044437 3.426073 5.645917 6.479870 41 H 5.604075 5.735670 3.423559 5.339438 6.999096 42 H 4.942032 2.860816 3.752179 6.229917 5.528744 43 H 4.948869 5.363847 7.158919 5.825759 3.494291 44 H 6.457710 4.456949 4.797640 7.243136 7.037787 45 H 6.334161 6.888175 8.583653 6.863364 4.839142 46 H 4.580908 5.215602 6.173636 4.623115 3.728000 47 H 8.291591 8.765658 10.410314 8.612306 6.866426 48 H 7.060383 7.543524 8.550322 6.972340 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634359 6.767532 0.000000 19 C 1.383897 2.789575 7.991702 0.000000 20 C 2.756178 1.392117 8.106940 2.428078 0.000000 21 C 3.402183 4.185321 6.869973 4.129286 4.805111 22 C 6.652189 7.247107 1.368375 8.007804 8.521453 23 C 2.362380 2.386050 8.617139 1.386680 1.385388 24 C 7.910918 7.745821 1.475049 9.258175 9.116985 25 C 4.534323 4.153497 7.384573 5.130864 4.785866 26 C 9.125827 9.106627 2.508051 10.487306 10.473701 27 C 8.099315 7.516248 2.484395 9.395448 8.888569 28 C 10.321821 10.101038 3.778910 11.674709 11.479472 29 C 9.422810 8.687786 3.763815 10.700586 10.047405 30 C 10.454167 9.913485 4.266661 11.770938 11.286180 31 C 11.808166 11.139192 5.704587 13.109486 12.500513 32 H 2.765958 3.846642 4.315004 3.985909 4.811546 33 H 4.123121 4.471001 3.659839 5.449165 5.722602 34 H 2.942017 4.210122 4.680874 4.229874 5.209929 35 H 4.551461 3.774451 4.071492 5.567616 4.933493 36 H 3.381197 2.958790 5.335360 4.156266 3.803238 37 H 4.574383 4.589654 4.290042 5.532066 5.540544 38 H 3.962679 2.851451 4.917957 5.012591 4.165489 39 H 3.355063 1.083638 6.547202 3.873177 2.148346 40 H 2.153590 3.872209 8.656480 1.082680 3.413394 41 H 3.839218 2.167389 8.869634 3.400558 1.083203 42 H 3.335623 4.693734 7.095088 3.997634 5.204985 43 H 7.567744 8.282187 2.213694 8.914851 9.544959 44 H 5.408567 4.672787 8.125191 5.877519 5.188418 45 H 9.249255 9.498279 2.735438 10.614095 10.840239 46 H 7.330641 6.551163 2.673433 8.581847 7.912484 47 H 11.257841 11.134441 4.655183 12.619671 12.511565 48 H 9.762000 8.771673 4.633878 10.984090 10.096370 21 22 23 24 25 21 C 0.000000 22 C 6.837796 0.000000 23 C 4.756593 8.826135 0.000000 24 C 7.934538 2.536669 9.768391 0.000000 25 C 2.091530 7.702334 5.217812 8.162952 0.000000 26 C 9.018379 3.022557 11.072188 1.401370 9.328391 27 C 8.100262 3.766764 9.714153 1.400860 7.980585 28 C 10.094700 4.404357 12.174969 2.421965 10.202552 29 C 9.281067 4.948091 10.948989 2.422034 8.982019 30 C 10.212471 5.203010 12.118539 2.791751 10.044341 31 C 11.474816 6.616757 13.395563 4.229693 11.163298 32 H 4.769764 4.230483 4.838640 5.697223 5.924844 33 H 3.245713 3.817286 6.102043 4.692531 3.888682 34 H 2.642744 4.444860 5.188089 5.972067 4.134696 35 H 6.321355 4.870019 5.694129 4.863484 6.510879 36 H 5.984541 5.798457 4.302518 6.375354 6.461749 37 H 6.875151 4.677804 5.930647 5.330825 7.535796 38 H 3.770872 5.622305 5.056984 5.623113 3.251002 39 H 4.680525 7.217190 3.372257 7.354261 4.238043 40 H 4.581450 8.524494 2.163059 9.986844 5.829528 41 H 5.641885 9.388830 2.141541 9.781200 5.300090 42 H 1.081185 6.861963 4.882305 8.273736 3.152447 43 H 7.557560 1.079923 9.796754 2.941683 8.488379 44 H 3.135873 8.551686 5.751261 8.775013 1.080506 45 H 9.162966 2.726932 11.317271 2.161999 9.694890 46 H 7.454900 4.031107 8.803348 2.146696 7.218845 47 H 10.969152 5.068156 13.169612 3.406309 11.139322 48 H 9.610241 5.890340 11.100758 3.406711 9.086190 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805507 6.152554 8.075687 7.531572 8.391765 33 H 5.792708 4.971643 6.892144 6.215960 7.073019 34 H 7.002933 6.439666 8.235313 7.760941 8.568207 35 H 6.183860 4.662479 7.124303 5.845832 6.978318 36 H 7.651084 6.349439 8.708740 7.584980 8.678826 37 H 6.461455 5.534656 7.555090 6.775398 7.690732 38 H 6.962027 5.267242 7.824819 6.357197 7.560730 39 H 8.745065 6.945570 9.631546 8.025178 9.310952 40 H 11.157763 10.230829 12.393532 11.562803 12.578037 41 H 11.162457 9.422374 12.094526 10.502168 11.793655 42 H 9.287814 8.600818 10.443752 9.836313 10.691834 43 H 2.916091 4.304247 4.246766 5.302419 5.276889 44 H 9.947168 8.448651 10.720514 9.341134 10.442371 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398647 3.329169 0.000000 34 H 9.946898 2.562142 1.782539 0.000000 35 H 8.226901 3.061649 4.269601 4.699686 0.000000 36 H 9.963398 2.502395 4.747979 4.521847 1.777480 37 H 9.003334 2.488091 4.909164 4.831487 1.774752 38 H 8.741205 4.038719 2.568016 3.507107 3.450684 39 H 10.467943 4.301055 4.513786 4.670729 3.444632 40 H 13.943077 4.520714 6.127513 4.696260 6.453747 41 H 12.943870 5.785748 6.577199 6.217358 5.484697 42 H 12.000876 4.678444 3.636443 2.534654 6.707205 43 H 6.618952 5.166569 4.632186 5.206701 5.932616 44 H 11.473219 6.864983 4.778306 5.186491 7.124829 45 H 4.587349 6.825799 5.997185 7.006948 6.639280 46 H 4.600700 5.592627 4.468077 5.939793 3.822101 47 H 2.674357 8.951052 7.786839 9.075381 8.139023 48 H 2.673183 8.068002 6.701624 8.300823 6.074220 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963801 4.801231 0.000000 39 H 3.095559 4.632687 2.389879 0.000000 40 H 4.975505 6.200919 5.988354 4.955792 0.000000 41 H 4.460487 6.230148 4.724754 2.501792 4.297664 42 H 6.205257 6.991501 4.582173 5.346260 4.212573 43 H 6.842708 5.654936 6.600635 8.272149 9.365406 44 H 7.148525 8.296896 3.768047 4.598902 6.604837 45 H 7.950817 6.661170 7.482094 9.248876 11.196737 46 H 5.533362 4.945349 4.345957 5.923684 9.468854 47 H 9.689017 8.460607 8.859083 10.691150 13.301376 48 H 7.840471 7.199134 6.449702 8.003802 11.902856 41 42 43 44 45 41 H 0.000000 42 H 6.127917 0.000000 43 H 10.431211 7.513208 0.000000 44 H 5.502923 4.168881 9.341043 0.000000 45 H 11.600613 9.310648 2.267057 10.392972 0.000000 46 H 8.400498 8.022797 4.774072 7.655295 4.295411 47 H 13.147659 11.271416 4.702733 11.667783 2.461254 48 H 10.446549 10.255987 6.322294 9.330806 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609406379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2612. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2620 2186. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2612. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1623 869. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000849 -0.000003369 -0.000001782 2 9 0.000000496 -0.000002380 0.000000007 3 9 -0.000000465 0.000001246 0.000000511 4 8 -0.000000413 0.000001285 0.000000544 5 7 0.000000318 -0.000001186 0.000003667 6 7 -0.000000375 -0.000000401 -0.000001305 7 7 -0.000000700 0.000000537 0.000004314 8 7 0.000000037 -0.000001065 0.000005661 9 7 -0.000000663 0.000002691 -0.000001012 10 6 -0.000000144 -0.000000013 0.000000198 11 6 0.000000337 -0.000000434 -0.000001514 12 6 0.000000306 -0.000001594 0.000001406 13 6 -0.000000066 0.000000223 0.000000493 14 6 -0.000000053 0.000001181 -0.000002579 15 6 0.000000415 -0.000000782 -0.000002326 16 6 0.000000591 -0.000000792 -0.000000161 17 6 -0.000000392 0.000001904 0.000000765 18 6 0.000000938 -0.000001205 -0.000001356 19 6 -0.000000280 -0.000000611 -0.000000006 20 6 -0.000000352 0.000002262 0.000000596 21 6 -0.000000025 -0.000001874 0.000003287 22 6 0.000000445 -0.000002508 -0.000002155 23 6 -0.000000107 0.000001001 0.000000975 24 6 0.000000089 -0.000000448 -0.000001600 25 6 -0.000000200 -0.000000092 0.000004701 26 6 0.000000204 -0.000001036 -0.000002133 27 6 -0.000000057 0.000001342 -0.000001027 28 6 0.000000182 -0.000000261 -0.000002139 29 6 -0.000000395 0.000002044 -0.000000935 30 6 -0.000000301 0.000001191 -0.000001104 31 6 -0.000000085 0.000002206 -0.000001389 32 1 0.000000403 -0.000001493 -0.000001876 33 1 0.000000216 -0.000001464 0.000001615 34 1 0.000000421 -0.000002530 0.000001073 35 1 -0.000000289 0.000001967 -0.000002435 36 1 -0.000000181 0.000001442 -0.000002730 37 1 0.000000141 0.000000603 -0.000004098 38 1 -0.000000449 0.000001471 0.000001877 39 1 -0.000000648 0.000002932 0.000000794 40 1 0.000000389 -0.000001592 0.000000110 41 1 -0.000000766 0.000003477 0.000001006 42 1 0.000000477 -0.000003184 0.000003480 43 1 0.000000905 -0.000003709 -0.000002014 44 1 -0.000000698 0.000001092 0.000006320 45 1 0.000000645 -0.000002388 -0.000002271 46 1 -0.000000356 0.000001940 -0.000000796 47 1 0.000000297 -0.000000978 -0.000002133 48 1 -0.000000643 0.000003352 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006320 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 0.000000777 RMS 0.000000127 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= 2.96D-11 DEPred=-3.76D-11 R=-7.86D-01 Trust test=-7.86D-01 RLast= 4.93D-05 DXMaxT set to 8.15D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00083 0.00270 0.00439 0.00455 0.00531 Eigenvalues --- 0.00777 0.00938 0.01260 0.01406 0.01479 Eigenvalues --- 0.01546 0.01801 0.01889 0.02081 0.02098 Eigenvalues --- 0.02144 0.02148 0.02152 0.02178 0.02186 Eigenvalues --- 0.02192 0.02198 0.02207 0.02213 0.02236 Eigenvalues --- 0.02252 0.02270 0.02275 0.02283 0.02304 Eigenvalues --- 0.02438 0.02498 0.02528 0.02810 0.04049 Eigenvalues --- 0.04881 0.05077 0.05275 0.05639 0.05640 Eigenvalues --- 0.05715 0.05794 0.06725 0.06900 0.07073 Eigenvalues --- 0.07731 0.08480 0.08529 0.09257 0.12372 Eigenvalues --- 0.14140 0.14880 0.15894 0.15950 0.15994 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16012 Eigenvalues --- 0.16023 0.16062 0.16162 0.16269 0.17165 Eigenvalues --- 0.17762 0.19321 0.20147 0.20577 0.22028 Eigenvalues --- 0.22479 0.22720 0.23438 0.23922 0.24095 Eigenvalues --- 0.24314 0.24704 0.24885 0.24963 0.25016 Eigenvalues --- 0.25362 0.25439 0.25996 0.26856 0.27699 Eigenvalues --- 0.28103 0.28670 0.29571 0.30334 0.31414 Eigenvalues --- 0.32375 0.33535 0.33746 0.34121 0.34526 Eigenvalues --- 0.34548 0.34573 0.34711 0.34903 0.35193 Eigenvalues --- 0.35471 0.35488 0.35537 0.35610 0.35623 Eigenvalues --- 0.35645 0.35727 0.35919 0.36108 0.36338 Eigenvalues --- 0.37088 0.40024 0.40643 0.41917 0.42634 Eigenvalues --- 0.43090 0.43333 0.44307 0.45768 0.46199 Eigenvalues --- 0.46705 0.47038 0.47362 0.47500 0.47617 Eigenvalues --- 0.48185 0.48857 0.49621 0.50892 0.52559 Eigenvalues --- 0.53160 0.53389 0.54783 0.56833 0.61495 Eigenvalues --- 0.65226 0.66704 1.30398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.89950950D-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: 0.64244 0.35756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29673 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 -0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 0.00000 -0.00000 0.00000 2.09781 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 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 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 -0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07455 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 -0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 0.00000 -0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 -0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 -0.00000 -0.00000 0.00000 0.00000 2.11465 A50 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 -0.00000 -0.00000 0.00000 0.00000 2.06687 A52 2.12465 0.00000 0.00000 -0.00000 0.00000 2.12465 A53 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 -0.00000 0.00000 0.00000 1.92125 A58 2.10963 -0.00000 0.00000 -0.00000 -0.00000 2.10963 A59 2.25226 -0.00000 -0.00000 0.00000 -0.00000 2.25226 A60 2.06664 0.00000 -0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 -0.00000 -0.00000 0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A65 2.07988 -0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 -0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 -0.00000 0.00000 0.00000 2.09990 A71 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10572 0.00000 -0.00000 0.00000 0.00000 2.10572 A73 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0.00000 0.00000 0.00000 -0.00406 D25 3.13231 -0.00000 -0.00000 -0.00000 -0.00000 3.13231 D26 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13318 0.00000 0.00000 -0.00000 0.00000 -3.13318 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 -0.92887 0.00000 0.00000 0.00000 0.00000 -0.92887 D31 1.22447 0.00000 -0.00000 0.00000 0.00000 1.22448 D32 -3.00920 0.00000 -0.00000 0.00000 0.00000 -3.00920 D33 -2.99495 -0.00000 -0.00000 0.00000 -0.00000 -2.99495 D34 -0.84161 0.00000 -0.00000 0.00000 0.00000 -0.84161 D35 1.20790 -0.00000 -0.00000 0.00000 0.00000 1.20790 D36 1.16507 -0.00000 -0.00000 -0.00000 -0.00000 1.16507 D37 -2.96477 0.00000 -0.00000 -0.00000 -0.00000 -2.96477 D38 -0.91526 -0.00000 -0.00000 -0.00000 -0.00000 -0.91526 D39 1.29053 0.00000 -0.00000 0.00000 0.00000 1.29053 D40 -0.78989 -0.00000 -0.00000 0.00000 0.00000 -0.78989 D41 -2.90117 0.00000 -0.00000 0.00000 0.00000 -2.90117 D42 -2.94490 0.00000 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-0.00000 -0.00000 -0.00401 D79 0.00300 0.00000 -0.00000 0.00000 0.00000 0.00300 D80 -3.13697 0.00000 -0.00000 0.00000 0.00000 -3.13697 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 0.00000 -0.00000 0.00000 0.00000 -3.13967 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12664 0.00000 0.00000 -0.00000 0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95712 -0.00000 -0.00000 0.00000 -0.00000 -2.95712 D90 0.18454 -0.00000 -0.00000 0.00000 0.00000 0.18454 D91 0.19262 -0.00000 -0.00000 0.00000 0.00000 0.19262 D92 -2.94890 -0.00000 -0.00000 0.00000 0.00000 -2.94890 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 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 D99 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 D100 3.14039 0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02108 -0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12058 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00353 -0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 -0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 -0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 0.00000 -0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 -0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.202805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757905 -1.550587 2.613061 2 9 0 -3.555507 -0.924476 1.740378 3 9 0 -6.938743 -0.986766 -1.491321 4 8 0 -0.783487 0.306922 -1.221758 5 7 0 -2.203928 2.004664 0.784547 6 7 0 1.569239 -1.036899 0.238648 7 7 0 -1.994788 2.742627 -0.325240 8 7 0 -3.829878 3.466291 0.764824 9 7 0 8.696923 0.780212 -1.731223 10 6 0 -1.506684 -0.179450 -0.116639 11 6 0 -0.867550 -1.537799 0.291030 12 6 0 -1.387861 0.834090 1.047009 13 6 0 -2.976271 -0.397503 -0.489795 14 6 0 -0.783499 -2.491118 -0.903682 15 6 0 0.498761 -1.349451 0.899623 16 6 0 -3.934640 -0.764436 0.453135 17 6 0 -3.420285 -0.237486 -1.803050 18 6 0 2.669155 -0.932614 1.066607 19 6 0 -5.270058 -0.968558 0.152864 20 6 0 -4.752040 -0.433284 -2.158131 21 6 0 -3.306762 2.438578 1.412971 22 6 0 2.416277 -1.173670 2.389633 23 6 0 -5.651815 -0.795552 -1.168957 24 6 0 3.973947 -0.574159 0.479413 25 6 0 -2.993625 3.608034 -0.292554 26 6 0 5.158120 -0.666380 1.223096 27 6 0 4.034349 -0.132048 -0.848480 28 6 0 6.375389 -0.316897 0.660546 29 6 0 5.247169 0.218444 -1.422411 30 6 0 6.421047 0.127689 -0.666442 31 6 0 7.681715 0.489120 -1.256155 32 1 0 -1.519441 -1.969362 1.057724 33 1 0 -0.343550 1.144340 1.131932 34 1 0 -1.718967 0.407365 1.993638 35 1 0 -0.125213 -2.073273 -1.666065 36 1 0 -1.773572 -2.651019 -1.336588 37 1 0 -0.383533 -3.455343 -0.583061 38 1 0 -1.026604 1.241761 -1.341662 39 1 0 -2.695074 0.039457 -2.559120 40 1 0 -5.980304 -1.249118 0.920349 41 1 0 -5.093605 -0.310081 -3.178662 42 1 0 -3.674824 1.985523 2.323044 43 1 0 3.095580 -1.143335 3.228597 44 1 0 -3.115171 4.364811 -1.054136 45 1 0 5.135377 -1.024881 2.246378 46 1 0 3.117503 -0.064862 -1.422014 47 1 0 7.289583 -0.391462 1.238438 48 1 0 5.290843 0.562761 -2.449560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445122 0.000000 3 F 8.740837 4.679107 0.000000 4 O 4.531232 4.239656 6.295512 0.000000 5 N 4.975513 3.364556 6.045387 2.987514 0.000000 6 N 2.561245 5.341428 8.682227 3.077980 4.877080 7 N 5.885798 4.488904 6.301651 2.864202 1.349057 8 N 7.045054 4.506197 5.880897 4.817532 2.186425 9 N 9.345236 12.848347 15.737021 9.505879 11.254197 10 C 3.802584 2.863782 5.661163 1.407430 2.463461 11 C 2.834448 3.114784 6.351362 2.387172 3.818181 12 C 3.569806 2.876109 6.369531 2.406341 1.450895 13 C 4.990129 2.363660 4.129343 2.416668 2.826812 14 C 3.953227 4.138773 6.363602 2.816061 5.007973 15 C 1.744557 4.162278 7.820781 2.981273 4.309044 16 C 5.225255 1.351425 3.585384 3.725968 3.282242 17 C 6.219610 3.611942 3.610837 2.754448 3.633514 18 C 2.535012 6.261026 9.942718 4.323633 5.696851 19 C 6.536641 2.337056 2.342687 4.862690 4.317432 20 C 7.373746 4.107473 2.352159 4.144166 4.593019 21 C 5.820238 3.388097 5.775741 4.225243 1.341433 22 C 1.715279 6.012140 10.129814 5.047057 5.833044 23 C 7.480525 3.588225 1.340397 4.991879 4.852351 24 C 3.981054 7.642344 11.096884 5.128690 6.701461 25 C 7.009133 4.999217 6.173588 4.079887 2.086759 26 C 4.698480 8.732783 12.401807 6.498256 7.843887 27 C 4.972887 8.058290 11.025087 4.852172 6.793263 28 C 6.073749 10.007891 13.503532 7.428440 8.888740 29 C 6.290309 9.423194 12.245559 6.034642 7.973713 30 C 6.755955 10.316563 13.431546 7.228127 8.945312 31 C 8.189651 11.715486 14.696644 8.467232 10.207217 32 H 2.789400 2.388172 6.068934 3.304411 4.041785 33 H 3.266432 3.868704 7.410779 2.536665 2.078904 34 H 3.217476 2.282722 6.429199 3.350222 2.061178 35 H 4.400456 4.968954 6.901828 2.509195 5.191929 36 H 4.818616 3.952716 5.428874 3.121357 5.134180 37 H 3.891808 4.676011 7.063256 3.836996 5.915731 38 H 5.159604 4.537279 6.319978 0.973348 2.547328 39 H 6.418937 4.489454 4.494670 2.348241 3.909395 40 H 6.954108 2.580210 2.608368 5.832391 4.986638 41 H 8.326048 5.190393 2.590282 4.773603 5.423587 42 H 5.677788 2.970157 5.834128 4.872695 2.128585 43 H 2.451421 6.819066 11.090076 6.079150 6.630842 44 H 7.964985 5.998313 6.591678 4.683088 3.127525 45 H 4.424148 8.706180 12.639471 6.988177 8.073444 46 H 4.904784 7.434293 10.098653 3.923780 6.121231 47 H 6.774657 10.869776 14.500043 8.468457 9.801744 48 H 7.116452 9.900776 12.364548 6.202454 8.289157 6 7 8 9 10 6 N 0.000000 7 N 5.225426 0.000000 8 N 7.050252 2.253771 0.000000 9 N 7.614865 10.960865 13.052434 0.000000 10 C 3.212904 2.969898 4.411987 10.375040 0.000000 11 C 2.488290 4.469060 5.834447 10.046982 1.555570 12 C 3.591446 2.427744 3.601605 10.460609 1.547727 13 C 4.647700 3.294055 4.151098 11.797950 1.531821 14 C 2.992498 5.403138 6.896017 10.063043 2.546810 15 C 1.296342 4.946027 6.476624 8.869424 2.534463 16 C 5.514791 4.082693 4.243486 12.911768 2.561605 17 C 5.450041 3.618983 4.525451 12.160083 2.551317 18 C 1.380655 6.098935 7.853590 6.862625 4.405107 19 C 6.840177 4.972813 4.702818 14.201569 3.854647 20 C 6.787302 4.587847 4.959913 13.510346 3.842454 21 C 6.101915 2.198886 1.322852 12.518970 3.526196 22 C 2.315797 6.493490 7.948816 7.761805 4.760199 23 C 7.360925 5.157947 5.022178 14.445950 4.320771 24 C 2.460633 6.875633 8.792405 5.387739 5.527060 25 C 6.532788 1.321996 1.355529 12.113434 4.072712 26 C 3.739852 8.073585 9.903186 4.831538 6.815542 27 C 2.842071 6.699853 8.797549 4.832293 5.589355 28 C 4.878061 8.966177 10.884432 3.509093 7.921489 29 C 4.226366 7.747337 9.885610 3.508811 6.890420 30 C 5.071045 8.819331 10.875489 2.595989 7.952707 31 C 6.474993 9.978958 12.060874 1.158047 9.282896 32 H 3.328711 4.933698 5.913563 10.941320 2.140811 33 H 3.035544 2.721114 4.204843 9.490016 2.159684 34 H 3.997273 3.302533 3.914455 11.068170 2.200610 35 H 2.751939 5.337230 7.093697 9.272363 2.809938 36 H 4.032510 5.492101 6.787179 11.025441 2.769144 37 H 3.215182 6.409169 7.848765 10.085281 3.494352 38 H 3.798430 2.055017 4.152609 9.742267 1.936750 39 H 5.212524 3.575996 4.907094 11.446035 2.725051 40 H 7.583229 5.776665 5.184940 15.052243 4.715168 41 H 7.523281 5.202279 5.604380 13.909079 4.717950 42 H 6.401558 3.226319 2.155171 13.074785 3.916630 43 H 3.358696 7.324091 8.676451 7.724952 5.770660 44 H 7.265911 2.101911 2.150991 12.362580 4.910849 45 H 4.092489 8.464431 10.136144 5.635981 7.100393 46 H 2.469772 5.934680 8.094282 5.651522 4.806271 47 H 5.842817 9.923062 11.779176 3.488884 8.902556 48 H 4.861657 7.895884 10.097044 3.487789 7.224942 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530145 0.000000 14 C 1.530758 3.902237 3.059865 0.000000 15 C 1.507537 2.889449 3.861675 2.489880 0.000000 16 C 3.167239 3.064972 1.393639 3.840842 4.494067 17 C 3.548583 3.660855 1.395490 3.583345 4.888746 18 C 3.670975 4.425043 5.880439 4.269871 2.216359 19 C 4.441306 4.372698 2.449607 4.854245 5.829408 20 C 4.723093 4.816312 2.436798 4.643021 6.144927 21 C 4.797925 2.527943 3.431195 6.002970 5.393950 22 C 3.914108 4.506129 6.162232 4.777045 2.434727 23 C 5.056845 5.074203 2.788950 5.161959 6.512712 24 C 4.940059 5.572640 7.019693 5.312342 3.585328 25 C 5.598247 3.473856 4.010428 6.515965 6.180187 26 C 6.159288 6.718057 8.317127 6.569299 4.720260 27 C 5.225250 5.824660 7.024807 5.364692 4.127750 28 C 7.354408 7.857618 9.422490 7.643541 5.971439 29 C 6.588631 7.106382 8.299043 6.631724 5.513394 30 C 7.537524 8.025831 9.413640 7.669415 6.301427 31 C 8.921442 9.363801 10.722223 8.981420 7.721564 32 H 1.095001 2.806558 2.643465 2.158924 2.117173 33 H 2.859294 1.092727 3.455213 4.189730 2.642433 34 H 2.721662 1.089878 2.897597 4.203661 3.033412 35 H 2.160560 4.172266 3.510035 1.090487 2.737885 36 H 2.170087 4.239845 2.691074 1.092347 3.443576 37 H 2.162241 4.697343 4.010159 1.092017 2.722421 38 H 3.227528 2.449990 2.685901 3.766339 3.750264 39 H 3.735095 3.917194 2.133568 3.577486 4.908416 40 H 5.159421 5.044436 3.426073 5.645922 6.479875 41 H 5.604070 5.735674 3.423559 5.339426 6.999090 42 H 4.942030 2.860816 3.752180 6.229915 5.528743 43 H 4.948869 5.363840 7.158916 5.825762 3.494291 44 H 6.457714 4.456950 4.797646 7.243141 7.037789 45 H 6.334162 6.888170 8.583652 6.863368 4.839143 46 H 4.580907 5.215600 6.173634 4.623116 3.727999 47 H 8.291592 8.765652 10.410311 8.612310 6.866426 48 H 7.060382 7.543520 8.550319 6.972342 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634361 6.767527 0.000000 19 C 1.383897 2.789575 7.991704 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402178 4.185332 6.869971 4.129283 4.805122 22 C 6.652191 7.247102 1.368375 8.007806 8.521449 23 C 2.362380 2.386050 8.617139 1.386679 1.385388 24 C 7.910919 7.745816 1.475049 9.258176 9.116980 25 C 4.534320 4.153513 7.384571 5.130862 4.785881 26 C 9.125828 9.106622 2.508050 10.487308 10.473696 27 C 8.099315 7.516242 2.484395 9.395447 8.888563 28 C 10.321821 10.101032 3.778910 11.674709 11.479467 29 C 9.422809 8.687780 3.763815 10.700585 10.047398 30 C 10.454166 9.913479 4.266661 11.770938 11.286173 31 C 11.808165 11.139186 5.704587 13.109485 12.500506 32 H 2.765964 3.846639 4.315005 3.985914 4.811544 33 H 4.123120 4.471003 3.659836 5.449165 5.722604 34 H 2.942019 4.210126 4.680871 4.229877 5.209934 35 H 4.551461 3.774438 4.071497 5.567615 4.933480 36 H 3.381201 2.958782 5.335362 4.156267 3.803229 37 H 4.574390 4.589645 4.290043 5.532072 5.540536 38 H 3.962675 2.851449 4.917958 5.012586 4.165486 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153590 3.872208 8.656484 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335617 4.693742 7.095085 3.997630 5.204994 43 H 7.567744 8.282182 2.213694 8.914852 9.544954 44 H 5.408565 4.672805 8.125189 5.877517 5.188436 45 H 9.249257 9.498275 2.735438 10.614097 10.840235 46 H 7.330641 6.551157 2.673433 8.581846 7.912478 47 H 11.257841 11.134435 4.655183 12.619671 12.511559 48 H 9.761999 8.771666 4.633878 10.984088 10.096363 21 22 23 24 25 21 C 0.000000 22 C 6.837791 0.000000 23 C 4.756598 8.826134 0.000000 24 C 7.934535 2.536669 9.768389 0.000000 25 C 2.091530 7.702328 5.217818 8.162949 0.000000 26 C 9.018373 3.022558 11.072186 1.401370 9.328385 27 C 8.100259 3.766763 9.714150 1.400860 7.980582 28 C 10.094694 4.404357 12.174967 2.421965 10.202544 29 C 9.281063 4.948091 10.948985 2.422034 8.982015 30 C 10.212465 5.203010 12.118535 2.791751 10.044335 31 C 11.474810 6.616757 13.395559 4.229693 11.163290 32 H 4.769764 4.230483 4.838641 5.697223 5.924847 33 H 3.245715 3.817280 6.102045 4.692526 3.888682 34 H 2.642744 4.444854 5.188093 5.972063 4.134696 35 H 6.321355 4.870024 5.694122 4.863489 6.510882 36 H 5.984543 5.798458 4.302514 6.375357 6.461756 37 H 6.875153 4.677807 5.930646 5.330826 7.535800 38 H 3.770875 5.622303 5.056980 5.623112 3.251008 39 H 4.680540 7.217183 3.372257 7.354253 4.238065 40 H 4.581441 8.524498 2.163059 9.986847 5.829521 41 H 5.641900 9.388824 2.141541 9.781193 5.300110 42 H 1.081185 6.861957 4.882309 8.273733 3.152447 43 H 7.557552 1.079923 9.796752 2.941684 8.488371 44 H 3.135873 8.551680 5.751269 8.775010 1.080506 45 H 9.162960 2.726933 11.317271 2.161999 9.694883 46 H 7.454900 4.031106 8.803345 2.146695 7.218846 47 H 10.969144 5.068157 13.169610 3.406309 11.139312 48 H 9.610237 5.890340 11.100753 3.406711 9.086186 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805508 6.152554 8.075687 7.531572 8.391765 33 H 5.792702 4.971639 6.892137 6.215954 7.073012 34 H 7.002928 6.439662 8.235307 7.760937 8.568202 35 H 6.183867 4.662483 7.124310 5.845837 6.978324 36 H 7.651087 6.349442 8.708745 7.584984 8.678831 37 H 6.461458 5.534656 7.555092 6.775398 7.690734 38 H 6.962026 5.267241 7.824816 6.357194 7.560727 39 H 8.745057 6.945562 9.631538 8.025170 9.310944 40 H 11.157766 10.230830 12.393534 11.562803 12.578037 41 H 11.162450 9.422366 12.094519 10.502159 11.793647 42 H 9.287809 8.600815 10.443745 9.836308 10.691828 43 H 2.916092 4.304247 4.246767 5.302419 5.276889 44 H 9.947162 8.448649 10.720506 9.341130 10.442364 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398640 3.329169 0.000000 34 H 9.946892 2.562143 1.782539 0.000000 35 H 8.226907 3.061649 4.269601 4.699686 0.000000 36 H 9.963403 2.502393 4.747979 4.521847 1.777480 37 H 9.003336 2.488093 4.909164 4.831488 1.774752 38 H 8.741201 4.038719 2.568019 3.507109 3.450680 39 H 10.467934 4.301049 4.513789 4.670733 3.444614 40 H 13.943077 4.520721 6.127513 4.696262 6.453748 41 H 12.943861 5.785744 6.577202 6.217363 5.484680 42 H 12.000870 4.678443 3.636444 2.534654 6.707202 43 H 6.618953 5.166569 4.632179 5.206694 5.932622 44 H 11.473210 6.864987 4.778306 5.186492 7.124833 45 H 4.587350 6.825800 5.997178 7.006942 6.639288 46 H 4.600700 5.592626 4.468075 5.939791 3.822104 47 H 2.674357 8.951052 7.786832 9.075375 8.139031 48 H 2.673183 8.068002 6.701619 8.300819 6.074225 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963801 4.801229 0.000000 39 H 3.095547 4.632674 2.389880 0.000000 40 H 4.975509 6.200929 5.988349 4.955792 0.000000 41 H 4.460476 6.230137 4.724752 2.501792 4.297665 42 H 6.205255 6.991500 4.582175 5.346270 4.212564 43 H 6.842709 5.654940 6.600633 8.272142 9.365409 44 H 7.148534 8.296901 3.768053 4.598928 6.604830 45 H 7.950821 6.661174 7.482093 9.248869 11.196741 46 H 5.533364 4.945347 4.345957 5.923676 9.468855 47 H 9.689022 8.460611 8.859080 10.691141 13.301378 48 H 7.840475 7.199134 6.449699 8.003794 11.902855 41 42 43 44 45 41 H 0.000000 42 H 6.127929 0.000000 43 H 10.431205 7.513199 0.000000 44 H 5.502947 4.168881 9.341034 0.000000 45 H 11.600607 9.310642 2.267059 10.392965 0.000000 46 H 8.400490 8.022795 4.774072 7.655296 4.295411 47 H 13.147651 11.271409 4.702734 11.667773 2.461253 48 H 10.446540 10.255983 6.322294 9.330802 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894071 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6608128998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2402 727. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000636 -0.000003002 -0.000001891 2 9 0.000000588 -0.000002520 -0.000000069 3 9 -0.000000412 0.000001275 0.000000591 4 8 -0.000000143 0.000001549 0.000000626 5 7 0.000000005 -0.000001248 0.000003348 6 7 -0.000000116 -0.000000070 -0.000001381 7 7 -0.000000168 0.000000384 0.000003628 8 7 -0.000000080 -0.000001711 0.000005197 9 7 -0.000000592 0.000002672 -0.000001052 10 6 -0.000000129 -0.000000024 0.000000249 11 6 0.000000236 -0.000000352 -0.000001499 12 6 0.000000329 -0.000001584 0.000001375 13 6 -0.000000227 0.000000348 0.000000464 14 6 -0.000000077 0.000001010 -0.000002702 15 6 0.000000540 -0.000001146 -0.000001964 16 6 0.000000306 -0.000000804 0.000000064 17 6 -0.000000481 0.000001950 0.000000605 18 6 0.000000457 -0.000001067 -0.000001555 19 6 -0.000000154 -0.000000656 -0.000000001 20 6 -0.000000539 0.000002292 0.000000702 21 6 0.000000040 -0.000001628 0.000003920 22 6 0.000000701 -0.000002928 -0.000002000 23 6 -0.000000029 0.000000964 0.000000765 24 6 0.000000127 -0.000000316 -0.000001569 25 6 -0.000000248 0.000000148 0.000005406 26 6 0.000000390 -0.000001095 -0.000002082 27 6 -0.000000155 0.000001407 -0.000001159 28 6 0.000000092 -0.000000308 -0.000002043 29 6 -0.000000289 0.000002054 -0.000000792 30 6 -0.000000106 0.000001274 -0.000001326 31 6 -0.000000385 0.000002138 -0.000001236 32 1 0.000000332 -0.000001446 -0.000001830 33 1 0.000000224 -0.000001403 0.000001580 34 1 0.000000445 -0.000002600 0.000001066 35 1 -0.000000258 0.000002000 -0.000002413 36 1 -0.000000127 0.000001458 -0.000002704 37 1 0.000000118 0.000000654 -0.000004057 38 1 -0.000000433 0.000001527 0.000001934 39 1 -0.000000662 0.000002951 0.000000853 40 1 0.000000393 -0.000001627 0.000000116 41 1 -0.000000776 0.000003520 0.000001005 42 1 0.000000408 -0.000003144 0.000003450 43 1 0.000000924 -0.000003769 -0.000002080 44 1 -0.000000629 0.000000996 0.000006253 45 1 0.000000636 -0.000002427 -0.000002337 46 1 -0.000000346 0.000001950 -0.000000775 47 1 0.000000318 -0.000001018 -0.000002139 48 1 -0.000000684 0.000003375 -0.000000544 ------------------------------------------------------------------- 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 0.000000696 RMS 0.000000097 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 22 DE= -6.73D-11 DEPred=-1.20D-11 R= 5.60D+00 Trust test= 5.60D+00 RLast= 2.67D-05 DXMaxT set to 8.15D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00111 0.00249 0.00369 0.00454 0.00559 Eigenvalues --- 0.00762 0.00949 0.01200 0.01409 0.01461 Eigenvalues --- 0.01543 0.01805 0.01932 0.02082 0.02096 Eigenvalues --- 0.02147 0.02148 0.02161 0.02179 0.02183 Eigenvalues --- 0.02187 0.02199 0.02208 0.02214 0.02231 Eigenvalues --- 0.02241 0.02268 0.02276 0.02283 0.02303 Eigenvalues --- 0.02471 0.02505 0.02542 0.02882 0.04067 Eigenvalues --- 0.04888 0.05109 0.05312 0.05639 0.05670 Eigenvalues --- 0.05711 0.05806 0.06722 0.06946 0.07100 Eigenvalues --- 0.07706 0.08372 0.08614 0.09251 0.12355 Eigenvalues --- 0.14507 0.15047 0.15857 0.15943 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16029 0.16034 0.16158 0.16353 0.17159 Eigenvalues --- 0.17459 0.19268 0.20325 0.21301 0.22010 Eigenvalues --- 0.22513 0.22712 0.23428 0.23992 0.24075 Eigenvalues --- 0.24304 0.24437 0.24890 0.24988 0.25087 Eigenvalues --- 0.25297 0.25442 0.25959 0.26643 0.27584 Eigenvalues --- 0.28343 0.28789 0.29624 0.30794 0.31444 Eigenvalues --- 0.32476 0.33788 0.33865 0.34158 0.34532 Eigenvalues --- 0.34556 0.34573 0.34743 0.34902 0.35079 Eigenvalues --- 0.35462 0.35489 0.35503 0.35606 0.35651 Eigenvalues --- 0.35687 0.35707 0.35919 0.36121 0.36385 Eigenvalues --- 0.36910 0.39911 0.40254 0.41920 0.42688 Eigenvalues --- 0.43055 0.43529 0.44275 0.45692 0.45982 Eigenvalues --- 0.46695 0.46981 0.47246 0.47493 0.47617 Eigenvalues --- 0.48010 0.48771 0.49517 0.50610 0.52623 Eigenvalues --- 0.53092 0.53434 0.54753 0.56840 0.61171 Eigenvalues --- 0.65218 0.66825 1.30480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.46597344D-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= 1.11370456D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29673 R2 3.24141 0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A22 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91134 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11552 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91862 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 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2.10963 A59 2.25226 -0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13463 0.00000 0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 -0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 0.00000 0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 0.00000 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3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000128 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.402686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550571 2.613065 2 9 0 -3.555491 -0.924528 1.740371 3 9 0 -6.938741 -0.986763 -1.491314 4 8 0 -0.783484 0.306942 -1.221745 5 7 0 -2.203942 2.004666 0.784553 6 7 0 1.569244 -1.036879 0.238652 7 7 0 -1.994791 2.742637 -0.325227 8 7 0 -3.829933 3.466247 0.764783 9 7 0 8.696939 0.780157 -1.731240 10 6 0 -1.506684 -0.179439 -0.116631 11 6 0 -0.867544 -1.537786 0.291034 12 6 0 -1.387869 0.834097 1.047020 13 6 0 -2.976268 -0.397495 -0.489791 14 6 0 -0.783487 -2.491102 -0.903680 15 6 0 0.498766 -1.349435 0.899628 16 6 0 -3.934631 -0.764460 0.453134 17 6 0 -3.420290 -0.237445 -1.803039 18 6 0 2.669161 -0.932602 1.066611 19 6 0 -5.270049 -0.968586 0.152864 20 6 0 -4.752045 -0.433243 -2.158119 21 6 0 -3.306808 2.438549 1.412945 22 6 0 2.416284 -1.173662 2.389636 23 6 0 -5.651813 -0.795547 -1.168951 24 6 0 3.973954 -0.574154 0.479414 25 6 0 -2.993652 3.608017 -0.292569 26 6 0 5.158127 -0.666366 1.223101 27 6 0 4.034359 -0.132064 -0.848485 28 6 0 6.375397 -0.316897 0.660546 29 6 0 5.247181 0.218414 -1.422421 30 6 0 6.421058 0.127667 -0.666449 31 6 0 7.681728 0.489080 -1.256167 32 1 0 -1.519433 -1.969353 1.057726 33 1 0 -0.343560 1.144354 1.131946 34 1 0 -1.718976 0.407369 1.993648 35 1 0 -0.125200 -2.073254 -1.666060 36 1 0 -1.773559 -2.651003 -1.336590 37 1 0 -0.383521 -3.455327 -0.583060 38 1 0 -1.026598 1.241783 -1.341641 39 1 0 -2.695085 0.039525 -2.559105 40 1 0 -5.980290 -1.249173 0.920343 41 1 0 -5.093616 -0.310013 -3.178645 42 1 0 -3.674883 1.985483 2.323007 43 1 0 3.095588 -1.143336 3.228599 44 1 0 -3.115196 4.364791 -1.054154 45 1 0 5.135381 -1.024850 2.246389 46 1 0 3.117514 -0.064885 -1.422021 47 1 0 7.289590 -0.391456 1.238440 48 1 0 5.290858 0.562713 -2.449575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445105 0.000000 3 F 8.740839 4.679107 0.000000 4 O 4.531227 4.239654 6.295516 0.000000 5 N 4.975515 3.364588 6.045373 2.987507 0.000000 6 N 2.561245 5.341412 8.682229 3.077977 4.877083 7 N 5.885793 4.488939 6.301652 2.864195 1.349058 8 N 7.045064 4.506218 5.880812 4.817505 2.186425 9 N 9.345236 12.848349 15.737028 9.505890 11.254237 10 C 3.802583 2.863778 5.661163 1.407430 2.463457 11 C 2.834448 3.114758 6.351364 2.387171 3.818179 12 C 3.569806 2.876122 6.369525 2.406339 1.450895 13 C 4.990130 2.363659 4.129343 2.416669 2.826804 14 C 3.953227 4.138739 6.363607 2.816064 5.007969 15 C 1.744557 4.162258 7.820783 2.981271 4.309045 16 C 5.225249 1.351425 3.585383 3.725970 3.282253 17 C 6.219618 3.611941 3.610837 2.754452 3.633484 18 C 2.535012 6.261015 9.942721 4.323633 5.696862 19 C 6.536635 2.337056 2.342687 4.862693 4.317438 20 C 7.373754 4.107473 2.352159 4.144171 4.592990 21 C 5.820250 3.388117 5.775675 4.225222 1.341433 22 C 1.715279 6.012130 10.129817 5.047056 5.833056 23 C 7.480526 3.588225 1.340397 4.991883 4.852338 24 C 3.981054 7.642337 11.096888 5.128693 6.701479 25 C 7.009135 4.999247 6.173550 4.079866 2.086760 26 C 4.698480 8.732774 12.401811 6.498257 7.843902 27 C 4.972887 8.058287 11.025093 4.852182 6.793293 28 C 6.073749 10.007885 13.503536 7.428443 8.888762 29 C 6.290310 9.423195 12.245566 6.034652 7.973749 30 C 6.755955 10.316561 13.431552 7.228134 8.945343 31 C 8.189651 11.715486 14.696650 8.467241 10.207253 32 H 2.789400 2.388136 6.068936 3.304411 4.041783 33 H 3.266431 3.868714 7.410773 2.536662 2.078904 34 H 3.217480 2.282736 6.429192 3.350221 2.061180 35 H 4.400454 4.968928 6.901836 2.509201 5.191928 36 H 4.818617 3.952681 5.428880 3.121358 5.134174 37 H 3.891809 4.675967 7.063260 3.836998 5.915727 38 H 5.159594 4.537290 6.319988 0.973348 2.547318 39 H 6.418951 4.489453 4.494670 2.348247 3.909355 40 H 6.954100 2.580212 2.608367 5.832394 4.986653 41 H 8.326059 5.190393 2.590282 4.773608 5.423551 42 H 5.677806 2.970166 5.834043 4.872674 2.128585 43 H 2.451420 6.819058 11.090079 6.079151 6.630860 44 H 7.964984 5.998344 6.591641 4.683066 3.127526 45 H 4.424147 8.706169 12.639474 6.988175 8.073450 46 H 4.904784 7.434292 10.098659 3.923793 6.121267 47 H 6.774657 10.869769 14.500047 8.468459 9.801764 48 H 7.116453 9.900779 12.364555 6.202469 8.289200 6 7 8 9 10 6 N 0.000000 7 N 5.225422 0.000000 8 N 7.050253 2.253771 0.000000 9 N 7.614863 10.960898 13.052500 0.000000 10 C 3.212905 2.969897 4.411962 10.375052 0.000000 11 C 2.488290 4.469058 5.834427 10.046979 1.555569 12 C 3.591452 2.427743 3.601604 10.460640 1.547727 13 C 4.647701 3.294056 4.151048 11.797959 1.531821 14 C 2.992496 5.403136 6.895985 10.063025 2.546810 15 C 1.296342 4.946023 6.476621 8.869423 2.534463 16 C 5.514785 4.082714 4.243462 12.911774 2.561603 17 C 5.450050 3.618959 4.525357 12.160095 2.551319 18 C 1.380655 6.098937 7.853611 6.862624 4.405110 19 C 6.840171 4.972832 4.702778 14.201574 3.854646 20 C 6.787311 4.587828 4.959806 13.510357 3.842455 21 C 6.101921 2.198886 1.322852 12.519030 3.526176 22 C 2.315797 6.493493 7.948844 7.761807 4.760202 23 C 7.360927 5.157948 5.022097 14.445958 4.320771 24 C 2.460633 6.875643 8.792436 5.387739 5.527066 25 C 6.532784 1.321996 1.355529 12.113484 4.072696 26 C 3.739853 8.073589 9.903220 4.831537 6.815547 27 C 2.842068 6.699877 8.797589 4.832293 5.589366 28 C 4.878061 8.966188 10.884476 3.509092 7.921496 29 C 4.226363 7.747366 9.885660 3.508811 6.890432 30 C 5.071043 8.819354 10.875540 2.595988 7.952717 31 C 6.474991 9.978987 12.060933 1.158047 9.282907 32 H 3.328711 4.933698 5.913542 10.941316 2.140811 33 H 3.035551 2.721107 4.204854 9.490053 2.159683 34 H 3.997281 3.302534 3.914458 11.068200 2.200612 35 H 2.751934 5.337229 7.093668 9.272342 2.809940 36 H 4.032507 5.492099 6.787135 11.025422 2.769143 37 H 3.215181 6.409167 7.848734 10.085256 3.494351 38 H 3.798424 2.055007 4.152584 9.742282 1.936750 39 H 5.212542 3.575952 4.906988 11.446052 2.725054 40 H 7.583220 5.776694 5.184922 15.052246 4.715167 41 H 7.523294 5.202248 5.604254 13.909093 4.717951 42 H 6.401568 3.226319 2.155171 13.074850 3.916608 43 H 3.358697 7.324099 8.676491 7.724957 5.770665 44 H 7.265904 2.101911 2.150992 12.362628 4.910834 45 H 4.092492 8.464426 10.136172 5.635980 7.100395 46 H 2.469767 5.934711 8.094321 5.651522 4.806284 47 H 5.842817 9.923070 11.779220 3.488882 8.902562 48 H 4.861654 7.895923 10.097101 3.487790 7.224956 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530142 0.000000 14 C 1.530758 3.902237 3.059866 0.000000 15 C 1.507536 2.889451 3.861676 2.489879 0.000000 16 C 3.167228 3.064977 1.393639 3.840826 4.494059 17 C 3.548597 3.660844 1.395490 3.583370 4.888756 18 C 3.670974 4.425054 5.880442 4.269866 2.216359 19 C 4.441298 4.372699 2.449608 4.854232 5.829402 20 C 4.723105 4.816301 2.436798 4.643043 6.144937 21 C 4.797909 2.527943 3.431152 6.002946 5.393951 22 C 3.914108 4.506139 6.162236 4.777040 2.434726 23 C 5.056847 5.074198 2.788950 5.161964 6.512713 24 C 4.940059 5.572656 7.019698 5.312334 3.585328 25 C 5.598233 3.473855 4.010402 6.515945 6.180182 26 C 6.159288 6.718069 8.317131 6.569295 4.720260 27 C 5.225248 5.824686 7.024814 5.364676 4.127749 28 C 7.354407 7.857636 9.422495 7.643533 5.971439 29 C 6.588629 7.106412 8.299052 6.631706 5.513393 30 C 7.537522 8.025856 9.413647 7.669401 6.301426 31 C 8.921439 9.363830 10.722231 8.981403 7.721563 32 H 1.095001 2.806556 2.643466 2.158924 2.117173 33 H 2.859294 1.092727 3.455211 4.189731 2.642436 34 H 2.721665 1.089878 2.897595 4.203663 3.033418 35 H 2.160560 4.172269 3.510039 1.090488 2.737883 36 H 2.170087 4.239844 2.691074 1.092347 3.443576 37 H 2.162240 4.697343 4.010159 1.092017 2.722421 38 H 3.227527 2.449985 2.685907 3.766343 3.750258 39 H 3.735119 3.917180 2.133568 3.577529 4.908435 40 H 5.159409 5.044441 3.426073 5.645901 6.479865 41 H 5.604086 5.735660 3.423558 5.339459 6.999103 42 H 4.942013 2.860816 3.752130 6.229887 5.528746 43 H 4.948868 5.363853 7.158921 5.825756 3.494291 44 H 6.457700 4.456949 4.797622 7.243119 7.037781 45 H 6.334164 6.888176 8.583654 6.863369 4.839145 46 H 4.580904 5.215631 6.173643 4.623096 3.727997 47 H 8.291592 8.765667 10.410316 8.612304 6.866426 48 H 7.060379 7.543555 8.550329 6.972320 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634358 6.767537 0.000000 19 C 1.383897 2.789575 7.991701 0.000000 20 C 2.756177 1.392117 8.106945 2.428078 0.000000 21 C 3.402157 4.185257 6.869994 4.129248 4.805039 22 C 6.652188 7.247111 1.368375 8.007803 8.521458 23 C 2.362380 2.386051 8.617142 1.386680 1.385388 24 C 7.910918 7.745826 1.475049 9.258175 9.116990 25 C 4.534321 4.153447 7.384581 5.130856 4.785813 26 C 9.125827 9.106631 2.508051 10.487306 10.473705 27 C 8.099318 7.516254 2.484395 9.395450 8.888575 28 C 10.321822 10.101042 3.778910 11.674710 11.479477 29 C 9.422814 8.687792 3.763815 10.700589 10.047409 30 C 10.454170 9.913490 4.266661 11.770940 11.286184 31 C 11.808170 11.139198 5.704586 13.109488 12.500517 32 H 2.765950 3.846653 4.315004 3.985904 4.811557 33 H 4.123123 4.470993 3.659850 5.449166 5.722594 34 H 2.942022 4.210118 4.680884 4.229877 5.209924 35 H 4.551450 3.774464 4.071490 5.567607 4.933504 36 H 3.381182 2.958811 5.335358 4.156253 3.803255 37 H 4.574369 4.589671 4.290038 5.532054 5.540561 38 H 3.962686 2.851450 4.917953 5.012599 4.165490 39 H 3.355063 1.083638 6.547212 3.873177 2.148345 40 H 2.153590 3.872209 8.656478 1.082680 3.413394 41 H 3.839217 2.167389 8.869641 3.400558 1.083203 42 H 3.335578 4.693664 7.095115 3.997574 5.204902 43 H 7.567743 8.282192 2.213694 8.914851 9.544963 44 H 5.408568 4.672739 8.125196 5.877516 5.188366 45 H 9.249254 9.498284 2.735439 10.614094 10.840244 46 H 7.330645 6.551171 2.673432 8.581850 7.912490 47 H 11.257841 11.134445 4.655183 12.619671 12.511569 48 H 9.762006 8.771680 4.633878 10.984094 10.096375 21 22 23 24 25 21 C 0.000000 22 C 6.837819 0.000000 23 C 4.756534 8.826137 0.000000 24 C 7.934567 2.536669 9.768394 0.000000 25 C 2.091530 7.702342 5.217781 8.162968 0.000000 26 C 9.018407 3.022557 11.072190 1.401370 9.328403 27 C 8.100300 3.766765 9.714157 1.400860 7.980614 28 C 10.094735 4.404358 12.174972 2.421965 10.202571 29 C 9.281111 4.948093 10.948992 2.422034 8.982054 30 C 10.212514 5.203011 12.118542 2.791751 10.044371 31 C 11.474864 6.616758 13.395566 4.229692 11.163334 32 H 4.769748 4.230482 4.838644 5.697222 5.924835 33 H 3.245726 3.817292 6.102040 4.692547 3.888684 34 H 2.642748 4.444867 5.188087 5.972081 4.134699 35 H 6.321335 4.870018 5.694129 4.863479 6.510863 36 H 5.984508 5.798455 4.302520 6.375350 6.461729 37 H 6.875131 4.677801 5.930649 5.330816 7.535781 38 H 3.770855 5.622298 5.056990 5.623112 3.250987 39 H 4.680460 7.217198 3.372256 7.354270 4.237979 40 H 4.581425 8.524493 2.163059 9.986844 5.829533 41 H 5.641806 9.388836 2.141541 9.781206 5.300023 42 H 1.081185 6.861993 4.882228 8.273771 3.152448 43 H 7.557591 1.079923 9.796756 2.941685 8.488394 44 H 3.135873 8.551691 5.751234 8.775025 1.080506 45 H 9.162987 2.726931 11.317274 2.161999 9.694893 46 H 7.454939 4.031108 8.803352 2.146695 7.218879 47 H 10.969186 5.068157 13.169614 3.406309 11.139338 48 H 9.610290 5.890343 11.100762 3.406711 9.086234 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407681 1.400228 1.399184 0.000000 31 C 3.721611 3.722274 2.455584 2.455182 1.437941 32 H 6.805507 6.152551 8.075686 7.531569 8.391763 33 H 5.792717 4.971673 6.892159 6.215991 7.073043 34 H 7.002942 6.439688 8.235326 7.760965 8.568227 35 H 6.183860 4.662465 7.124299 5.845817 6.978307 36 H 7.651083 6.349426 8.708736 7.584966 8.678816 37 H 6.461453 5.534635 7.555082 6.775374 7.690715 38 H 6.962022 5.267253 7.824817 6.357210 7.560736 39 H 8.745073 6.945580 9.631554 8.025188 9.310961 40 H 11.157762 10.230830 12.393532 11.562805 12.578038 41 H 11.162463 9.422380 12.094531 10.502173 11.793660 42 H 9.287850 8.600860 10.443795 9.836361 10.691883 43 H 2.916091 4.304251 4.246768 5.302424 5.276893 44 H 9.947175 8.448677 10.720529 9.341167 10.442398 45 H 1.084503 3.404051 2.133948 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084098 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800988 0.000000 33 H 8.398674 3.329167 0.000000 34 H 9.946920 2.562143 1.782539 0.000000 35 H 8.226888 3.061649 4.269604 4.699690 0.000000 36 H 9.963385 2.502394 4.747979 4.521848 1.777480 37 H 9.003314 2.488091 4.909165 4.831489 1.774752 38 H 8.741214 4.038718 2.568008 3.507105 3.450687 39 H 10.467951 4.301072 4.513776 4.670724 3.444659 40 H 13.943079 4.520705 6.127517 4.696266 6.453733 41 H 12.943874 5.785761 6.577189 6.217351 5.484714 42 H 12.000930 4.678422 3.636460 2.534658 6.707180 43 H 6.618957 5.166567 4.632194 5.206709 5.932614 44 H 11.473252 6.864975 4.778307 5.186494 7.124811 45 H 4.587349 6.825801 5.997185 7.006950 6.639286 46 H 4.600700 5.592622 4.468113 5.939820 3.822080 47 H 2.674356 8.951051 7.786850 9.075392 8.139022 48 H 2.673183 8.067998 6.701662 8.300852 6.074199 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963806 4.801233 0.000000 39 H 3.095593 4.632718 2.389873 0.000000 40 H 4.975486 6.200900 5.988363 4.955792 0.000000 41 H 4.460513 6.230173 4.724753 2.501791 4.297664 42 H 6.205215 6.991474 4.582155 5.346192 4.212525 43 H 6.842705 5.654931 6.600629 8.272157 9.365405 44 H 7.148505 8.296880 3.768032 4.598836 6.604846 45 H 7.950822 6.661177 7.482084 9.248885 11.196734 46 H 5.533344 4.945320 4.345976 5.923696 9.468856 47 H 9.689015 8.460603 8.859079 10.691157 13.301375 48 H 7.840453 7.199104 6.449721 8.003812 11.902859 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.431216 7.513248 0.000000 44 H 5.502854 4.168881 9.341054 0.000000 45 H 11.600619 9.310679 2.267053 10.392971 0.000000 46 H 8.400504 8.022836 4.774076 7.655327 4.295410 47 H 13.147664 11.271460 4.702735 11.667795 2.461253 48 H 10.446554 10.256039 6.322300 9.330849 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6618759901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= 0.000001 -0.000004 -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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2940. 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 4.44D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2823 2483. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000602 -0.000003569 -0.000001934 2 9 0.000000370 -0.000002318 0.000000022 3 9 -0.000000461 0.000001253 0.000000507 4 8 -0.000000433 0.000001104 0.000000407 5 7 -0.000000427 -0.000000635 0.000003020 6 7 -0.000000418 -0.000001007 -0.000001026 7 7 -0.000000294 0.000000253 0.000003994 8 7 -0.000000069 -0.000001109 0.000005768 9 7 -0.000000861 0.000002686 -0.000000918 10 6 0.000000307 -0.000000170 0.000000494 11 6 0.000000189 -0.000000139 -0.000001393 12 6 0.000000477 -0.000001196 0.000001446 13 6 -0.000000352 0.000000202 0.000000190 14 6 -0.000000069 0.000000952 -0.000002768 15 6 0.000000801 -0.000000397 -0.000002404 16 6 0.000000668 -0.000000899 0.000000273 17 6 -0.000000579 0.000001944 0.000000562 18 6 0.000000498 -0.000000909 -0.000001460 19 6 -0.000000472 -0.000000535 -0.000000305 20 6 -0.000000355 0.000002192 0.000000618 21 6 0.000000416 -0.000002045 0.000003631 22 6 0.000000751 -0.000002596 -0.000001938 23 6 0.000000059 0.000001040 0.000001051 24 6 0.000000270 -0.000000510 -0.000001487 25 6 -0.000000029 -0.000000421 0.000005211 26 6 0.000000426 -0.000001051 -0.000002139 27 6 -0.000000171 0.000001472 -0.000001410 28 6 -0.000000171 -0.000000472 -0.000001754 29 6 -0.000000578 0.000001999 -0.000000799 30 6 -0.000000168 0.000001281 -0.000001282 31 6 0.000000271 0.000002275 -0.000001576 32 1 0.000000459 -0.000001579 -0.000001906 33 1 0.000000100 -0.000001409 0.000001780 34 1 0.000000287 -0.000002617 0.000000929 35 1 -0.000000273 0.000002014 -0.000002392 36 1 -0.000000206 0.000001456 -0.000002718 37 1 0.000000129 0.000000657 -0.000004138 38 1 -0.000000453 0.000001682 0.000001830 39 1 -0.000000550 0.000002887 0.000000859 40 1 0.000000455 -0.000001585 0.000000213 41 1 -0.000000773 0.000003471 0.000001018 42 1 0.000000248 -0.000003143 0.000003470 43 1 0.000001002 -0.000003640 -0.000002066 44 1 -0.000000689 0.000001117 0.000006291 45 1 0.000000631 -0.000002404 -0.000002317 46 1 -0.000000286 0.000001962 -0.000000754 47 1 0.000000393 -0.000000986 -0.000002094 48 1 -0.000000670 0.000003437 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006291 RMS 0.000001724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000897 RMS 0.000000149 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= 5.00D-12 DEPred=-3.40D-11 R=-1.47D-01 Trust test=-1.47D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00108 0.00265 0.00397 0.00472 0.00519 Eigenvalues --- 0.00760 0.00966 0.01245 0.01401 0.01482 Eigenvalues --- 0.01541 0.01808 0.01929 0.02082 0.02097 Eigenvalues --- 0.02147 0.02149 0.02161 0.02184 0.02187 Eigenvalues --- 0.02188 0.02198 0.02209 0.02215 0.02232 Eigenvalues --- 0.02248 0.02269 0.02278 0.02284 0.02304 Eigenvalues --- 0.02498 0.02518 0.02582 0.02838 0.04040 Eigenvalues --- 0.04879 0.05142 0.05355 0.05642 0.05673 Eigenvalues --- 0.05721 0.05817 0.06714 0.06956 0.07049 Eigenvalues --- 0.07741 0.08463 0.08590 0.09255 0.12434 Eigenvalues --- 0.14495 0.14886 0.15926 0.15947 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16013 Eigenvalues --- 0.16027 0.16050 0.16170 0.16381 0.17175 Eigenvalues --- 0.17576 0.19250 0.20354 0.20871 0.22032 Eigenvalues --- 0.22506 0.22725 0.23413 0.23987 0.24093 Eigenvalues --- 0.24310 0.24521 0.24892 0.24985 0.25050 Eigenvalues --- 0.25345 0.25468 0.25975 0.26743 0.27745 Eigenvalues --- 0.28251 0.28650 0.29692 0.30937 0.31454 Eigenvalues --- 0.32475 0.33740 0.33963 0.34218 0.34532 Eigenvalues --- 0.34572 0.34598 0.34681 0.34906 0.35134 Eigenvalues --- 0.35470 0.35490 0.35523 0.35606 0.35649 Eigenvalues --- 0.35671 0.35711 0.35909 0.36122 0.36424 Eigenvalues --- 0.37109 0.40014 0.40683 0.41939 0.42677 Eigenvalues --- 0.42900 0.43283 0.44322 0.45814 0.45994 Eigenvalues --- 0.46730 0.46995 0.47272 0.47506 0.47628 Eigenvalues --- 0.48031 0.48976 0.49699 0.50510 0.52558 Eigenvalues --- 0.53092 0.53512 0.54786 0.56751 0.61060 Eigenvalues --- 0.65435 0.67425 1.30467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.55224465D-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= 1.08103381D-03 Quartic linear search produced a step of -0.53612. Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29673 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63360 0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 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 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.967576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550573 2.613065 2 9 0 -3.555501 -0.924508 1.740373 3 9 0 -6.938740 -0.986767 -1.491323 4 8 0 -0.783485 0.306934 -1.221748 5 7 0 -2.203940 2.004666 0.784551 6 7 0 1.569243 -1.036889 0.238651 7 7 0 -1.994791 2.742634 -0.325230 8 7 0 -3.829911 3.466268 0.764802 9 7 0 8.696934 0.780176 -1.731236 10 6 0 -1.506684 -0.179443 -0.116633 11 6 0 -0.867546 -1.537790 0.291036 12 6 0 -1.387870 0.834094 1.047018 13 6 0 -2.976269 -0.397500 -0.489793 14 6 0 -0.783493 -2.491109 -0.903677 15 6 0 0.498765 -1.349440 0.899627 16 6 0 -3.934636 -0.764452 0.453133 17 6 0 -3.420286 -0.237464 -1.803045 18 6 0 2.669160 -0.932606 1.066609 19 6 0 -5.270054 -0.968577 0.152860 20 6 0 -4.752040 -0.433263 -2.158127 21 6 0 -3.306793 2.438563 1.412956 22 6 0 2.416283 -1.173660 2.389635 23 6 0 -5.651813 -0.795551 -1.168958 24 6 0 3.973952 -0.574156 0.479412 25 6 0 -2.993641 3.608027 -0.292560 26 6 0 5.158126 -0.666377 1.223096 27 6 0 4.034356 -0.132054 -0.848483 28 6 0 6.375395 -0.316903 0.660543 29 6 0 5.247176 0.218429 -1.422418 30 6 0 6.421055 0.127674 -0.666448 31 6 0 7.681724 0.489094 -1.256165 32 1 0 -1.519435 -1.969355 1.057729 33 1 0 -0.343561 1.144349 1.131947 34 1 0 -1.718981 0.407367 1.993645 35 1 0 -0.125209 -2.073262 -1.666061 36 1 0 -1.773566 -2.651012 -1.336583 37 1 0 -0.383524 -3.455333 -0.583057 38 1 0 -1.026600 1.241774 -1.341647 39 1 0 -2.695077 0.039496 -2.559111 40 1 0 -5.980297 -1.249153 0.920341 41 1 0 -5.093607 -0.310044 -3.178656 42 1 0 -3.674865 1.985500 2.323021 43 1 0 3.095587 -1.143327 3.228598 44 1 0 -3.115183 4.364804 -1.054143 45 1 0 5.135382 -1.024871 2.246381 46 1 0 3.117509 -0.064868 -1.422017 47 1 0 7.289590 -0.391467 1.238434 48 1 0 5.290852 0.562739 -2.449568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445117 0.000000 3 F 8.740841 4.679107 0.000000 4 O 4.531228 4.239656 6.295514 0.000000 5 N 4.975515 3.364576 6.045379 2.987511 0.000000 6 N 2.561245 5.341423 8.682229 3.077979 4.877087 7 N 5.885794 4.488927 6.301654 2.864200 1.349057 8 N 7.045061 4.506213 5.880854 4.817518 2.186425 9 N 9.345236 12.848353 15.737025 9.505887 11.254227 10 C 3.802583 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114771 6.351364 2.387171 3.818180 12 C 3.569806 2.876117 6.369527 2.406341 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953227 4.138752 6.363602 2.816063 5.007971 15 C 1.744557 4.162270 7.820784 2.981270 4.309047 16 C 5.225254 1.351425 3.585384 3.725969 3.282249 17 C 6.219615 3.611942 3.610837 2.754450 3.633497 18 C 2.535012 6.261025 9.942721 4.323633 5.696861 19 C 6.536641 2.337056 2.342687 4.862692 4.317436 20 C 7.373752 4.107473 2.352159 4.144168 4.593002 21 C 5.820247 3.388112 5.775704 4.225232 1.341433 22 C 1.715279 6.012139 10.129818 5.047055 5.833053 23 C 7.480528 3.588225 1.340398 4.991880 4.852343 24 C 3.981054 7.642345 11.096887 5.128692 6.701477 25 C 7.009133 4.999238 6.173571 4.079877 2.086759 26 C 4.698480 8.732783 12.401810 6.498257 7.843903 27 C 4.972887 8.058293 11.025090 4.852178 6.793284 28 C 6.073749 10.007893 13.503535 7.428443 8.888760 29 C 6.290310 9.423199 12.245563 6.034648 7.973738 30 C 6.755955 10.316567 13.431550 7.228132 8.945337 31 C 8.189651 11.715491 14.696647 8.467239 10.207245 32 H 2.789399 2.388153 6.068939 3.304411 4.041784 33 H 3.266428 3.868709 7.410776 2.536667 2.078904 34 H 3.217483 2.282727 6.429191 3.350222 2.061178 35 H 4.400457 4.968936 6.901826 2.509198 5.191928 36 H 4.818616 3.952691 5.428874 3.121361 5.134177 37 H 3.891809 4.675986 7.063259 3.836997 5.915729 38 H 5.159596 4.537287 6.319984 0.973348 2.547323 39 H 6.418944 4.489454 4.494670 2.348243 3.909371 40 H 6.954107 2.580210 2.608368 5.832393 4.986646 41 H 8.326055 5.190393 2.590282 4.773605 5.423566 42 H 5.677802 2.970164 5.834078 4.872684 2.128585 43 H 2.451421 6.819066 11.090081 6.079148 6.630853 44 H 7.964983 5.998335 6.591663 4.683078 3.127525 45 H 4.424147 8.706179 12.639474 6.988176 8.073456 46 H 4.904785 7.434296 10.098656 3.923787 6.121253 47 H 6.774657 10.869778 14.500046 8.468459 9.801764 48 H 7.116453 9.900781 12.364551 6.202463 8.289185 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050257 2.253771 0.000000 9 N 7.614864 10.960888 13.052477 0.000000 10 C 3.212907 2.969899 4.411975 10.375049 0.000000 11 C 2.488290 4.469060 5.834438 10.046981 1.555570 12 C 3.591455 2.427744 3.601604 10.460634 1.547727 13 C 4.647702 3.294059 4.151074 11.797956 1.531821 14 C 2.992497 5.403139 6.896001 10.063034 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534463 16 C 5.514790 4.082708 4.243477 12.911774 2.561604 17 C 5.450046 3.618973 4.525402 12.160090 2.551318 18 C 1.380655 6.098938 7.853605 6.862625 4.405110 19 C 6.840176 4.972827 4.702800 14.201574 3.854647 20 C 6.787307 4.587839 4.959857 13.510351 3.842455 21 C 6.101924 2.198886 1.322852 12.519011 3.526186 22 C 2.315797 6.493490 7.948834 7.761806 4.760201 23 C 7.360927 5.157950 5.022137 14.445954 4.320771 24 C 2.460633 6.875641 8.792427 5.387739 5.527065 25 C 6.532789 1.321996 1.355529 12.113466 4.072705 26 C 3.739852 8.073592 9.903212 4.831537 6.815547 27 C 2.842071 6.699868 8.797574 4.832293 5.589363 28 C 4.878060 8.966188 10.884463 3.509092 7.921495 29 C 4.226365 7.747356 9.885642 3.508811 6.890429 30 C 5.071045 8.819348 10.875523 2.595988 7.952715 31 C 6.474992 9.978979 12.060913 1.158047 9.282905 32 H 3.328711 4.933699 5.913553 10.941318 2.140811 33 H 3.035555 2.721111 4.204848 9.490046 2.159684 34 H 3.997286 3.302533 3.914456 11.068198 2.200610 35 H 2.751938 5.337229 7.093681 9.272355 2.809937 36 H 4.032509 5.492103 6.787157 11.025434 2.769144 37 H 3.215178 6.409169 7.848750 10.085265 3.494352 38 H 3.798427 2.055013 4.152596 9.742277 1.936750 39 H 5.212533 3.575973 4.907037 11.446043 2.725052 40 H 7.583226 5.776684 5.184935 15.052247 4.715167 41 H 7.523288 5.202264 5.604313 13.909084 4.717950 42 H 6.401571 3.226319 2.155171 13.074832 3.916618 43 H 3.358696 7.324093 8.676474 7.724954 5.770662 44 H 7.265910 2.101911 2.150991 12.362610 4.910843 45 H 4.092489 8.464434 10.136168 5.635981 7.100396 46 H 2.469771 5.934697 8.094304 5.651522 4.806280 47 H 5.842816 9.923072 11.779209 3.488883 8.902561 48 H 4.861656 7.895907 10.097078 3.487790 7.224951 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902237 3.059864 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167233 3.064974 1.393639 3.840830 4.494064 17 C 3.548592 3.660848 1.395490 3.583358 4.888751 18 C 3.670975 4.425054 5.880442 4.269868 2.216359 19 C 4.441302 4.372698 2.449608 4.854235 5.829407 20 C 4.723100 4.816305 2.436798 4.643032 6.144933 21 C 4.797917 2.527943 3.431173 6.002957 5.393954 22 C 3.914108 4.506137 6.162235 4.777043 2.434727 23 C 5.056847 5.074199 2.788950 5.161959 6.512714 24 C 4.940059 5.572655 7.019697 5.312338 3.585327 25 C 5.598241 3.473855 4.010418 6.515955 6.180185 26 C 6.159287 6.718071 8.317131 6.569296 4.720260 27 C 5.225250 5.824680 7.024812 5.364685 4.127750 28 C 7.354407 7.857636 9.422494 7.643536 5.971439 29 C 6.588631 7.106405 8.299049 6.631716 5.513394 30 C 7.537523 8.025852 9.413646 7.669408 6.301427 31 C 8.921441 9.363824 10.722229 8.981412 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117173 33 H 2.859294 1.092727 3.455213 4.189733 2.642436 34 H 2.721664 1.089878 2.897593 4.203661 3.033420 35 H 2.160560 4.172269 3.510032 1.090488 2.737886 36 H 2.170087 4.239844 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722420 38 H 3.227527 2.449988 2.685905 3.766342 3.750259 39 H 3.735108 3.917185 2.133568 3.577509 4.908425 40 H 5.159415 5.044438 3.426073 5.645907 6.479871 41 H 5.604080 5.735665 3.423559 5.339443 6.999097 42 H 4.942022 2.860816 3.752152 6.229899 5.528749 43 H 4.948869 5.363849 7.158920 5.825760 3.494291 44 H 6.457708 4.456950 4.797638 7.243132 7.037785 45 H 6.334162 6.888181 8.583654 6.863366 4.839143 46 H 4.580907 5.215621 6.173639 4.623109 3.727999 47 H 8.291591 8.765669 10.410315 8.612305 6.866426 48 H 7.060382 7.543545 8.550326 6.972333 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634361 6.767533 0.000000 19 C 1.383897 2.789575 7.991705 0.000000 20 C 2.756178 1.392117 8.106941 2.428078 0.000000 21 C 3.402169 4.185291 6.869989 4.129265 4.805076 22 C 6.652192 7.247107 1.368375 8.007808 8.521454 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910921 7.745821 1.475049 9.258178 9.116985 25 C 4.534325 4.153480 7.384579 5.130863 4.785848 26 C 9.125830 9.106627 2.508050 10.487309 10.473701 27 C 8.099318 7.516248 2.484395 9.395450 8.888568 28 C 10.321825 10.101037 3.778910 11.674712 11.479472 29 C 9.422814 8.687786 3.763815 10.700589 10.047403 30 C 10.454171 9.913485 4.266661 11.770941 11.286178 31 C 11.808171 11.139192 5.704587 13.109489 12.500511 32 H 2.765958 3.846649 4.315004 3.985911 4.811554 33 H 4.123122 4.470999 3.659849 5.449165 5.722600 34 H 2.942017 4.210118 4.680887 4.229873 5.209925 35 H 4.551450 3.774447 4.071496 5.567605 4.933487 36 H 3.381185 2.958798 5.335361 4.156255 3.803243 37 H 4.574377 4.589660 4.290039 5.532062 5.540550 38 H 3.962682 2.851450 4.917954 5.012594 4.165488 39 H 3.355063 1.083638 6.547203 3.873177 2.148345 40 H 2.153590 3.872209 8.656484 1.082680 3.413394 41 H 3.839217 2.167389 8.869635 3.400558 1.083203 42 H 3.335596 4.693697 7.095109 3.997598 5.204941 43 H 7.567747 8.282187 2.213694 8.914855 9.544960 44 H 5.408572 4.672774 8.125194 5.877523 5.188403 45 H 9.249258 9.498280 2.735438 10.614098 10.840240 46 H 7.330645 6.551164 2.673433 8.581849 7.912483 47 H 11.257844 11.134440 4.655182 12.619674 12.511564 48 H 9.762004 8.771673 4.633878 10.984092 10.096368 21 22 23 24 25 21 C 0.000000 22 C 6.837810 0.000000 23 C 4.756563 8.826138 0.000000 24 C 7.934559 2.536669 9.768392 0.000000 25 C 2.091530 7.702335 5.217802 8.162962 0.000000 26 C 9.018400 3.022558 11.072189 1.401369 9.328400 27 C 8.100286 3.766764 9.714154 1.400860 7.980601 28 C 10.094726 4.404358 12.174970 2.421965 10.202564 29 C 9.281095 4.948092 10.948989 2.422034 8.982039 30 C 10.212500 5.203011 12.118539 2.791751 10.044359 31 C 11.474848 6.616758 13.395563 4.229693 11.163319 32 H 4.769756 4.230482 4.838646 5.697222 5.924843 33 H 3.245720 3.817287 6.102042 4.692545 3.888683 34 H 2.642745 4.444868 5.188086 5.972083 4.134697 35 H 6.321343 4.870024 5.694120 4.863486 6.510871 36 H 5.984523 5.798457 4.302514 6.375354 6.461744 37 H 6.875142 4.677803 5.930648 5.330818 7.535792 38 H 3.770865 5.622298 5.056986 5.623112 3.250998 39 H 4.680495 7.217190 3.372256 7.354261 4.238019 40 H 4.581434 8.524498 2.163060 9.986847 5.829532 41 H 5.641848 9.388831 2.141541 9.781199 5.300065 42 H 1.081185 6.861983 4.882262 8.273763 3.152447 43 H 7.557576 1.079923 9.796757 2.941684 8.488382 44 H 3.135873 8.551684 5.751255 8.775020 1.080506 45 H 9.162984 2.726933 11.317274 2.161999 9.694894 46 H 7.454924 4.031107 8.803348 2.146696 7.218863 47 H 10.969177 5.068157 13.169613 3.406309 11.139332 48 H 9.610271 5.890341 11.100757 3.406711 9.086214 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455584 2.455183 1.437942 32 H 6.805506 6.152553 8.075686 7.531571 8.391764 33 H 5.792719 4.971666 6.892158 6.215983 7.073039 34 H 7.002947 6.439685 8.235329 7.760961 8.568226 35 H 6.183865 4.662478 7.124306 5.845830 6.978318 36 H 7.651084 6.349437 8.708740 7.584978 8.678825 37 H 6.461451 5.534644 7.555082 6.775384 7.690721 38 H 6.962025 5.267247 7.824818 6.357203 7.560733 39 H 8.745064 6.945570 9.631545 8.025178 9.310951 40 H 11.157767 10.230832 12.393535 11.562806 12.578040 41 H 11.162456 9.422372 12.094524 10.502165 11.793652 42 H 9.287843 8.600847 10.443784 9.836345 10.691869 43 H 2.916092 4.304248 4.246767 5.302421 5.276890 44 H 9.947173 8.448665 10.720523 9.341152 10.442386 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398669 3.329165 0.000000 34 H 9.946919 2.562140 1.782539 0.000000 35 H 8.226900 3.061649 4.269607 4.699688 0.000000 36 H 9.963396 2.502393 4.747981 4.521844 1.777480 37 H 9.003321 2.488093 4.909166 4.831489 1.774752 38 H 8.741210 4.038719 2.568016 3.507107 3.450683 39 H 10.467942 4.301064 4.513783 4.670725 3.444634 40 H 13.943081 4.520714 6.127514 4.696260 6.453734 41 H 12.943866 5.785757 6.577196 6.217353 5.484693 42 H 12.000914 4.678432 3.636452 2.534655 6.707188 43 H 6.618954 5.166568 4.632186 5.206710 5.932621 44 H 11.473236 6.864983 4.778307 5.186492 7.124821 45 H 4.587349 6.825799 5.997190 7.006958 6.639288 46 H 4.600700 5.592626 4.468103 5.939813 3.822097 47 H 2.674357 8.951050 7.786851 9.075396 8.139027 48 H 2.673183 8.068001 6.701651 8.300845 6.074216 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963808 4.801231 0.000000 39 H 3.095576 4.632698 2.389876 0.000000 40 H 4.975490 6.200912 5.988357 4.955792 0.000000 41 H 4.460497 6.230157 4.724752 2.501792 4.297665 42 H 6.205230 6.991486 4.582164 5.346225 4.212541 43 H 6.842708 5.654936 6.600628 8.272148 9.365411 44 H 7.148524 8.296893 3.768044 4.598881 6.604845 45 H 7.950819 6.661170 7.482089 9.248876 11.196741 46 H 5.533359 4.945334 4.345966 5.923684 9.468857 47 H 9.689017 8.460601 8.859081 10.691148 13.301380 48 H 7.840468 7.199118 6.449711 8.003802 11.902858 41 42 43 44 45 41 H 0.000000 42 H 6.127870 0.000000 43 H 10.431211 7.513232 0.000000 44 H 5.502901 4.168881 9.341042 0.000000 45 H 11.600613 9.310675 2.267057 10.392973 0.000000 46 H 8.400496 8.022822 4.774073 7.655311 4.295411 47 H 13.147657 11.271450 4.702734 11.667790 2.461253 48 H 10.446545 10.256020 6.322296 9.330827 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609607000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-100102.chk" B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000000 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000673 -0.000003122 -0.000001876 2 9 0.000000479 -0.000002380 -0.000000109 3 9 -0.000000345 0.000001277 0.000000595 4 8 -0.000000287 0.000001414 0.000000649 5 7 0.000000092 -0.000001092 0.000003115 6 7 -0.000000067 -0.000000223 -0.000001386 7 7 -0.000000346 0.000000167 0.000003926 8 7 -0.000000181 -0.000001289 0.000005374 9 7 -0.000000602 0.000002749 -0.000001055 10 6 0.000000008 -0.000000025 0.000000347 11 6 0.000000189 -0.000000398 -0.000001524 12 6 0.000000194 -0.000001391 0.000001450 13 6 -0.000000215 0.000000334 0.000000378 14 6 -0.000000063 0.000000992 -0.000002777 15 6 0.000000508 -0.000001063 -0.000001942 16 6 0.000000302 -0.000000859 0.000000148 17 6 -0.000000471 0.000001915 0.000000620 18 6 0.000000394 -0.000001100 -0.000001632 19 6 -0.000000028 -0.000000568 0.000000111 20 6 -0.000000453 0.000002234 0.000000714 21 6 0.000000236 -0.000001984 0.000003845 22 6 0.000000723 -0.000002807 -0.000001972 23 6 -0.000000172 0.000000985 0.000000671 24 6 0.000000187 -0.000000354 -0.000001554 25 6 -0.000000186 0.000000079 0.000005283 26 6 0.000000359 -0.000001101 -0.000002032 27 6 -0.000000193 0.000001348 -0.000001172 28 6 0.000000081 -0.000000392 -0.000001756 29 6 -0.000000495 0.000002071 -0.000000914 30 6 -0.000000210 0.000001284 -0.000001326 31 6 -0.000000104 0.000002148 -0.000001334 32 1 0.000000398 -0.000001463 -0.000001908 33 1 0.000000181 -0.000001424 0.000001602 34 1 0.000000455 -0.000002600 0.000001008 35 1 -0.000000262 0.000002006 -0.000002401 36 1 -0.000000132 0.000001468 -0.000002690 37 1 0.000000122 0.000000671 -0.000004055 38 1 -0.000000438 0.000001554 0.000001884 39 1 -0.000000628 0.000002881 0.000000840 40 1 0.000000357 -0.000001585 0.000000116 41 1 -0.000000778 0.000003469 0.000000990 42 1 0.000000399 -0.000003116 0.000003462 43 1 0.000000919 -0.000003728 -0.000002073 44 1 -0.000000634 0.000001050 0.000006237 45 1 0.000000640 -0.000002382 -0.000002402 46 1 -0.000000318 0.000001942 -0.000000752 47 1 0.000000362 -0.000000977 -0.000002157 48 1 -0.000000651 0.000003386 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001709 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 0.000000046 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= 1.18D-11 DEPred=-2.97D-11 R=-3.98D-01 Trust test=-3.98D-01 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00103 0.00276 0.00409 0.00460 0.00523 Eigenvalues --- 0.00756 0.00954 0.01275 0.01406 0.01471 Eigenvalues --- 0.01540 0.01811 0.01918 0.02086 0.02099 Eigenvalues --- 0.02148 0.02149 0.02162 0.02183 0.02187 Eigenvalues --- 0.02188 0.02198 0.02209 0.02214 0.02227 Eigenvalues --- 0.02244 0.02269 0.02277 0.02283 0.02305 Eigenvalues --- 0.02498 0.02513 0.02548 0.02811 0.04043 Eigenvalues --- 0.04883 0.05138 0.05349 0.05644 0.05670 Eigenvalues --- 0.05719 0.05815 0.06718 0.06991 0.07025 Eigenvalues --- 0.07787 0.08468 0.08649 0.09243 0.12438 Eigenvalues --- 0.14643 0.14974 0.15937 0.15942 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16014 Eigenvalues --- 0.16030 0.16046 0.16160 0.16388 0.17194 Eigenvalues --- 0.17563 0.19406 0.20345 0.20912 0.22045 Eigenvalues --- 0.22509 0.22733 0.23413 0.23980 0.24093 Eigenvalues --- 0.24363 0.24570 0.24895 0.24972 0.25016 Eigenvalues --- 0.25397 0.25501 0.25979 0.26740 0.27687 Eigenvalues --- 0.28373 0.28752 0.29779 0.30883 0.31550 Eigenvalues --- 0.32598 0.33796 0.33944 0.34258 0.34548 Eigenvalues --- 0.34576 0.34590 0.34723 0.34908 0.35144 Eigenvalues --- 0.35472 0.35491 0.35532 0.35600 0.35655 Eigenvalues --- 0.35675 0.35720 0.35902 0.36125 0.36407 Eigenvalues --- 0.37320 0.40025 0.40620 0.41938 0.42674 Eigenvalues --- 0.43036 0.43443 0.44274 0.45835 0.46018 Eigenvalues --- 0.46741 0.46978 0.47278 0.47520 0.47634 Eigenvalues --- 0.48016 0.49113 0.49798 0.50534 0.52552 Eigenvalues --- 0.53082 0.53500 0.54791 0.56775 0.60943 Eigenvalues --- 0.65443 0.67102 1.30366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.51437897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03283879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 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 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 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 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 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-0.00000 2.10963 A59 2.25226 -0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 -0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A65 2.07988 0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 0.00000 0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 -0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 0.00000 0.00000 0.00000 0.00000 3.14173 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 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D3 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90018 0.00000 0.00000 -0.00001 -0.00001 -2.90019 D6 -0.82131 -0.00000 0.00000 -0.00001 -0.00001 -0.82132 D7 1.30076 -0.00000 0.00000 -0.00001 -0.00001 1.30075 D8 3.02896 0.00000 0.00000 -0.00000 -0.00000 3.02896 D9 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01988 -0.00000 0.00000 0.00000 0.00000 -1.01987 D11 1.05748 0.00000 0.00000 0.00000 0.00000 1.05748 D12 3.12683 0.00000 0.00000 0.00000 0.00000 3.12683 D13 1.96648 -0.00000 0.00000 -0.00000 -0.00000 1.96648 D14 -2.23935 0.00000 0.00000 -0.00000 -0.00000 -2.23935 D15 -0.17000 0.00000 0.00000 -0.00000 -0.00000 -0.17000 D16 -0.01983 -0.00000 0.00000 -0.00000 -0.00000 -0.01983 D17 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D18 -3.01907 -0.00000 0.00000 0.00000 0.00000 -3.01907 D19 0.12971 -0.00000 0.00000 0.00000 0.00000 0.12971 D20 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D22 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00053 D23 -3.13489 0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D25 3.13231 -0.00000 0.00000 -0.00000 -0.00000 3.13231 D26 0.01601 -0.00000 0.00000 -0.00000 -0.00000 0.01601 D27 -3.13318 -0.00000 0.00000 -0.00000 -0.00000 -3.13318 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 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1.25939 D48 -3.04268 0.00000 0.00000 0.00001 0.00001 -3.04267 D49 0.10014 0.00000 0.00000 0.00001 0.00001 0.10016 D50 1.18218 0.00000 0.00000 0.00001 0.00001 1.18219 D51 -1.95818 0.00000 0.00000 0.00001 0.00001 -1.95817 D52 -0.93664 0.00000 0.00000 0.00001 0.00001 -0.93663 D53 2.20619 0.00000 0.00000 0.00001 0.00001 2.20620 D54 1.10610 -0.00000 0.00000 -0.00000 -0.00000 1.10610 D55 -0.99504 -0.00000 0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08736 -0.00000 0.00000 -0.00000 -0.00000 -3.08736 D57 -1.06304 0.00000 0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 0.00000 0.00000 -0.00000 -0.00000 3.11899 D59 1.02668 0.00000 0.00000 -0.00000 -0.00000 1.02668 D60 -3.12887 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D61 1.05316 0.00000 0.00000 -0.00000 -0.00000 1.05316 D62 -1.03915 -0.00000 0.00000 -0.00000 -0.00000 -1.03916 D63 1.86192 -0.00000 0.00000 -0.00000 -0.00000 1.86192 D64 -1.28301 0.00000 0.00000 0.00000 0.00000 -1.28301 D65 -2.25662 -0.00000 0.00000 -0.00000 -0.00000 -2.25662 D66 0.88163 0.00000 0.00000 0.00000 0.00000 0.88163 D67 -0.17297 -0.00000 0.00000 -0.00000 -0.00000 -0.17297 D68 2.96528 0.00000 0.00000 0.00000 0.00000 2.96528 D69 0.00760 0.00000 0.00000 0.00000 0.00000 0.00760 D70 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D71 -3.13517 0.00000 0.00000 -0.00000 -0.00000 -3.13517 D72 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D74 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00766 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13276 D77 3.13596 -0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 -0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 0.00000 0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95713 -0.00000 0.00000 -0.00004 -0.00004 -2.95717 D90 0.18453 -0.00000 0.00000 -0.00004 -0.00004 0.18449 D91 0.19262 -0.00000 0.00000 -0.00004 -0.00004 0.19257 D92 -2.94891 -0.00000 0.00000 -0.00004 -0.00004 -2.94895 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 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02108 0.00000 0.00000 -0.00000 -0.00000 0.02107 D103 0.00804 0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 -0.00000 0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 0.00000 0.00000 3.12438 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.060170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757905 -1.550589 2.613056 2 9 0 -3.555503 -0.924486 1.740375 3 9 0 -6.938744 -0.986749 -1.491320 4 8 0 -0.783485 0.306932 -1.221753 5 7 0 -2.203930 2.004661 0.784560 6 7 0 1.569241 -1.036897 0.238645 7 7 0 -1.994789 2.742632 -0.325221 8 7 0 -3.829901 3.466264 0.764826 9 7 0 8.696929 0.780199 -1.731226 10 6 0 -1.506683 -0.179446 -0.116637 11 6 0 -0.867549 -1.537797 0.291025 12 6 0 -1.387859 0.834088 1.047016 13 6 0 -2.976269 -0.397496 -0.489795 14 6 0 -0.783497 -2.491109 -0.903693 15 6 0 0.498762 -1.349452 0.899619 16 6 0 -3.934638 -0.764436 0.453134 17 6 0 -3.420286 -0.237469 -1.803048 18 6 0 2.669157 -0.932616 1.066605 19 6 0 -5.270057 -0.968555 0.152863 20 6 0 -4.752041 -0.433263 -2.158129 21 6 0 -3.306778 2.438556 1.412974 22 6 0 2.416278 -1.173676 2.389629 23 6 0 -5.651815 -0.795538 -1.168956 24 6 0 3.973949 -0.574161 0.479411 25 6 0 -2.993638 3.608026 -0.292541 26 6 0 5.158116 -0.666333 1.223111 27 6 0 4.034359 -0.132102 -0.848499 28 6 0 6.375385 -0.316853 0.660561 29 6 0 5.247180 0.218387 -1.422430 30 6 0 6.421052 0.127681 -0.666445 31 6 0 7.681720 0.489110 -1.256158 32 1 0 -1.519439 -1.969364 1.057716 33 1 0 -0.343549 1.144341 1.131939 34 1 0 -1.718963 0.407357 1.993644 35 1 0 -0.125213 -2.073259 -1.666075 36 1 0 -1.773570 -2.651010 -1.336599 37 1 0 -0.383528 -3.455335 -0.583078 38 1 0 -1.026601 1.241772 -1.341651 39 1 0 -2.695075 0.039481 -2.559116 40 1 0 -5.980302 -1.249120 0.920347 41 1 0 -5.093607 -0.310051 -3.178658 42 1 0 -3.674844 1.985492 2.323040 43 1 0 3.095581 -1.143349 3.228594 44 1 0 -3.115186 4.364805 -1.054121 45 1 0 5.135368 -1.024790 2.246409 46 1 0 3.117518 -0.064952 -1.422045 47 1 0 7.289574 -0.391378 1.238466 48 1 0 5.290860 0.562664 -2.449592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445117 0.000000 3 F 8.740836 4.679107 0.000000 4 O 4.531229 4.239655 6.295513 0.000000 5 N 4.975507 3.364555 6.045380 2.987514 0.000000 6 N 2.561245 5.341426 8.682229 3.077980 4.877081 7 N 5.885792 4.488905 6.301647 2.864203 1.349057 8 N 7.045050 4.506181 5.880852 4.817523 2.186425 9 N 9.345237 12.848348 15.737024 9.505882 11.254209 10 C 3.802581 2.863781 5.661163 1.407430 2.463460 11 C 2.834448 3.114782 6.351363 2.387171 3.818180 12 C 3.569800 2.876109 6.369530 2.406340 1.450895 13 C 4.990127 2.363660 4.129343 2.416668 2.826809 14 C 3.953230 4.138771 6.363605 2.816061 5.007971 15 C 1.744557 4.162275 7.820782 2.981272 4.309044 16 C 5.225252 1.351425 3.585384 3.725968 3.282239 17 C 6.219609 3.611942 3.610837 2.754450 3.633508 18 C 2.535012 6.261024 9.942719 4.323633 5.696852 19 C 6.536638 2.337056 2.342687 4.862691 4.317428 20 C 7.373746 4.107473 2.352159 4.144167 4.593012 21 C 5.820234 3.388083 5.775709 4.225235 1.341433 22 C 1.715279 6.012137 10.129814 5.047055 5.833044 23 C 7.480523 3.588225 1.340397 4.991880 4.852344 24 C 3.981055 7.642343 11.096886 5.128690 6.701465 25 C 7.009128 4.999210 6.173563 4.079881 2.086759 26 C 4.698480 8.732775 12.401807 6.498248 7.843868 27 C 4.972889 8.058297 11.025091 4.852184 6.793297 28 C 6.073749 10.007885 13.503532 7.428434 8.888726 29 C 6.290311 9.423201 12.245563 6.034652 7.973746 30 C 6.755956 10.316563 13.431549 7.228129 8.945322 31 C 8.189652 11.715487 14.696646 8.467235 10.207228 32 H 2.789400 2.388169 6.068935 3.304411 4.041784 33 H 3.266429 3.868706 7.410777 2.536663 2.078904 34 H 3.217469 2.282724 6.429200 3.350221 2.061178 35 H 4.400459 4.968951 6.901829 2.509194 5.191927 36 H 4.818617 3.952713 5.428878 3.121359 5.134179 37 H 3.891812 4.676009 7.063262 3.836995 5.915730 38 H 5.159599 4.537280 6.319979 0.973348 2.547328 39 H 6.418938 4.489454 4.494670 2.348243 3.909390 40 H 6.954105 2.580210 2.608368 5.832392 4.986633 41 H 8.326049 5.190393 2.590282 4.773604 5.423580 42 H 5.677785 2.970136 5.834089 4.872687 2.128585 43 H 2.451420 6.819062 11.090076 6.079149 6.630844 44 H 7.964980 5.998306 6.591650 4.683082 3.127525 45 H 4.424147 8.706168 12.639471 6.988165 8.073405 46 H 4.904787 7.434306 10.098659 3.923804 6.121292 47 H 6.774656 10.869766 14.500042 8.468447 9.801717 48 H 7.116455 9.900787 12.364553 6.202472 8.289208 6 7 8 9 10 6 N 0.000000 7 N 5.225428 0.000000 8 N 7.050253 2.253771 0.000000 9 N 7.614865 10.960877 13.052459 0.000000 10 C 3.212905 2.969898 4.411975 10.375043 0.000000 11 C 2.488290 4.469060 5.834436 10.046981 1.555570 12 C 3.591447 2.427744 3.601604 10.460616 1.547727 13 C 4.647701 3.294054 4.151073 11.797952 1.531821 14 C 2.992498 5.403138 6.896001 10.063038 2.546810 15 C 1.296341 4.946027 6.476621 8.869424 2.534463 16 C 5.514791 4.082692 4.243459 12.911770 2.561604 17 C 5.450043 3.618980 4.525417 12.160086 2.551318 18 C 1.380655 6.098936 7.853596 6.862625 4.405107 19 C 6.840177 4.972811 4.702782 14.201571 3.854647 20 C 6.787304 4.587842 4.959871 13.510349 3.842455 21 C 6.101917 2.198886 1.322852 12.518990 3.526186 22 C 2.315797 6.493489 7.948823 7.761807 4.760198 23 C 7.360927 5.157943 5.022135 14.445952 4.320771 24 C 2.460633 6.875637 8.792416 5.387740 5.527061 25 C 6.532789 1.321996 1.355529 12.113454 4.072704 26 C 3.739855 8.073563 9.903173 4.831538 6.815536 27 C 2.842067 6.699891 8.797593 4.832293 5.589366 28 C 4.878063 8.966160 10.884425 3.509093 7.921484 29 C 4.226363 7.747373 9.885656 3.508811 6.890430 30 C 5.071045 8.819341 10.875509 2.595989 7.952709 31 C 6.474993 9.978969 12.060897 1.158047 9.282899 32 H 3.328711 4.933698 5.913549 10.941319 2.140811 33 H 3.035546 2.721111 4.204849 9.490024 2.159684 34 H 3.997272 3.302533 3.914455 11.068174 2.200611 35 H 2.751940 5.337228 7.093681 9.272359 2.809936 36 H 4.032510 5.492103 6.787159 11.025438 2.769145 37 H 3.215179 6.409169 7.848750 10.085271 3.494352 38 H 3.798430 2.055018 4.152602 9.742271 1.936750 39 H 5.212528 3.575991 4.907063 11.446039 2.725052 40 H 7.583228 5.776663 5.184907 15.052245 4.715167 41 H 7.523284 5.202273 5.604336 13.909083 4.717950 42 H 6.401559 3.226319 2.155171 13.074806 3.916619 43 H 3.358696 7.324092 8.676462 7.724957 5.770660 44 H 7.265913 2.101911 2.150991 12.362602 4.910843 45 H 4.092496 8.464389 10.136109 5.635981 7.100382 46 H 2.469763 5.934748 8.094352 5.651522 4.806291 47 H 5.842820 9.923030 11.779154 3.488884 8.902548 48 H 4.861652 7.895941 10.097111 3.487790 7.224956 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530145 0.000000 14 C 1.530758 3.902237 3.059866 0.000000 15 C 1.507536 2.889448 3.861675 2.489880 0.000000 16 C 3.167239 3.064972 1.393639 3.840842 4.494066 17 C 3.548585 3.660854 1.395490 3.583349 4.888747 18 C 3.670975 4.425043 5.880440 4.269871 2.216360 19 C 4.441306 4.372698 2.449608 4.854246 5.829408 20 C 4.723095 4.816310 2.436798 4.643025 6.144929 21 C 4.797916 2.527943 3.431175 6.002957 5.393948 22 C 3.914108 4.506128 6.162232 4.777045 2.434727 23 C 5.056846 5.074202 2.788950 5.161962 6.512712 24 C 4.940059 5.572642 7.019694 5.312340 3.585328 25 C 5.598240 3.473855 4.010414 6.515956 6.180185 26 C 6.159291 6.718041 8.317124 6.569313 4.720262 27 C 5.225246 5.824685 7.024814 5.364671 4.127748 28 C 7.354410 7.857606 9.422487 7.643551 5.971441 29 C 6.588627 7.106405 8.299050 6.631705 5.513392 30 C 7.537523 8.025836 9.413642 7.669411 6.301427 31 C 8.921441 9.363807 10.722225 8.981416 7.721564 32 H 1.095001 2.806558 2.643466 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189731 2.642435 34 H 2.721662 1.089878 2.897598 4.203661 3.033410 35 H 2.160560 4.172266 3.510034 1.090488 2.737887 36 H 2.170087 4.239846 2.691075 1.092347 3.443576 37 H 2.162241 4.697344 4.010161 1.092017 2.722420 38 H 3.227527 2.449989 2.685902 3.766339 3.750262 39 H 3.735098 3.917193 2.133568 3.577491 4.908419 40 H 5.159421 5.044435 3.426073 5.645922 6.479874 41 H 5.604072 5.735673 3.423559 5.339432 6.999092 42 H 4.942019 2.860816 3.752156 6.229900 5.528740 43 H 4.948868 5.363840 7.158916 5.825762 3.494291 44 H 6.457708 4.456949 4.797632 7.243132 7.037787 45 H 6.334170 6.888139 8.583645 6.863395 4.839149 46 H 4.580899 5.215646 6.173647 4.623077 3.727994 47 H 8.291596 8.765630 10.410305 8.612327 6.866429 48 H 7.060376 7.543556 8.550330 6.972313 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634360 6.767529 0.000000 19 C 1.383897 2.789575 7.991704 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402156 4.185307 6.869976 4.129255 4.805092 22 C 6.652189 7.247103 1.368375 8.007805 8.521450 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910919 7.745818 1.475049 9.258176 9.116983 25 C 4.534307 4.153491 7.384575 5.130844 4.785856 26 C 9.125824 9.106621 2.508051 10.487305 10.473696 27 C 8.099321 7.516249 2.484396 9.395453 8.888569 28 C 10.321818 10.101031 3.778910 11.674707 11.479467 29 C 9.422815 8.687786 3.763815 10.700591 10.047403 30 C 10.454168 9.913482 4.266662 11.770939 11.286176 31 C 11.808167 11.139189 5.704587 13.109486 12.500509 32 H 2.765963 3.846641 4.315005 3.985914 4.811546 33 H 4.123120 4.471001 3.659838 5.449164 5.722602 34 H 2.942021 4.210127 4.680869 4.229879 5.209935 35 H 4.551459 3.774439 4.071500 5.567614 4.933482 36 H 3.381200 2.958788 5.335363 4.156269 3.803235 37 H 4.574391 4.589650 4.290042 5.532075 5.540542 38 H 3.962677 2.851450 4.917956 5.012588 4.165487 39 H 3.355063 1.083638 6.547199 3.873177 2.148345 40 H 2.153590 3.872209 8.656483 1.082680 3.413394 41 H 3.839217 2.167389 8.869631 3.400558 1.083203 42 H 3.335588 4.693715 7.095092 3.997595 5.204960 43 H 7.567742 8.282183 2.213694 8.914851 9.544955 44 H 5.408552 4.672783 8.125194 5.877499 5.188408 45 H 9.249250 9.498272 2.735439 10.614092 10.840235 46 H 7.330653 6.551168 2.673433 8.581856 7.912486 47 H 11.257835 11.134432 4.655182 12.619667 12.511558 48 H 9.762009 8.771675 4.633879 10.984096 10.096369 21 22 23 24 25 21 C 0.000000 22 C 6.837796 0.000000 23 C 4.756567 8.826134 0.000000 24 C 7.934545 2.536670 9.768391 0.000000 25 C 2.091530 7.702331 5.217795 8.162957 0.000000 26 C 9.018360 3.022555 11.072185 1.401370 9.328367 27 C 8.100298 3.766768 9.714155 1.400860 7.980625 28 C 10.094686 4.404356 12.174967 2.421965 10.202532 29 C 9.281102 4.948095 10.948990 2.422034 8.982058 30 C 10.212482 5.203012 12.118538 2.791751 10.044350 31 C 11.474829 6.616759 13.395562 4.229693 11.163308 32 H 4.769754 4.230482 4.838643 5.697223 5.924840 33 H 3.245720 3.817281 6.102043 4.692530 3.888683 34 H 2.642745 4.444850 5.188094 5.972063 4.134697 35 H 6.321343 4.870027 5.694122 4.863490 6.510872 36 H 5.984527 5.798458 4.302518 6.375357 6.461745 37 H 6.875142 4.677806 5.930651 5.330821 7.535792 38 H 3.770870 5.622300 5.056982 5.623112 3.251003 39 H 4.680518 7.217185 3.372257 7.354256 4.238044 40 H 4.581416 8.524496 2.163060 9.986847 5.829505 41 H 5.641869 9.388826 2.141541 9.781196 5.300082 42 H 1.081185 6.861963 4.882272 8.273743 3.152447 43 H 7.557561 1.079923 9.796752 2.941686 8.488377 44 H 3.135873 8.551683 5.751244 8.775019 1.080506 45 H 9.162926 2.726927 11.317269 2.161999 9.694843 46 H 7.454963 4.031112 8.803352 2.146695 7.218918 47 H 10.969123 5.068154 13.169608 3.406309 11.139284 48 H 9.610295 5.890345 11.100760 3.406712 9.086253 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805512 6.152549 8.075690 7.531568 8.391765 33 H 5.792683 4.971672 6.892123 6.215983 7.073019 34 H 7.002910 6.439683 8.235294 7.760955 8.568205 35 H 6.183882 4.662463 7.124322 5.845819 6.978321 36 H 7.651100 6.349424 8.708755 7.584968 8.678828 37 H 6.461476 5.534623 7.555105 6.775368 7.690725 38 H 6.962011 5.267262 7.824804 6.357214 7.560729 39 H 8.745057 6.945569 9.631539 8.025177 9.310948 40 H 11.157762 10.230835 12.393531 11.562808 12.578038 41 H 11.162452 9.422371 12.094520 10.502164 11.793650 42 H 9.287798 8.600853 10.443741 9.836346 10.691846 43 H 2.916086 4.304255 4.246764 5.302427 5.276893 44 H 9.947144 8.448695 10.720494 9.341177 10.442382 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398647 3.329171 0.000000 34 H 9.946896 2.562143 1.782539 0.000000 35 H 8.226904 3.061649 4.269601 4.699685 0.000000 36 H 9.963399 2.502392 4.747981 4.521848 1.777480 37 H 9.003327 2.488094 4.909165 4.831489 1.774752 38 H 8.741205 4.038719 2.568015 3.507109 3.450679 39 H 10.467938 4.301052 4.513787 4.670734 3.444616 40 H 13.943079 4.520721 6.127512 4.696264 6.453747 41 H 12.943865 5.785746 6.577199 6.217363 5.484683 42 H 12.000890 4.678429 3.636452 2.534655 6.707188 43 H 6.618957 5.166568 4.632181 5.206691 5.932624 44 H 11.473230 6.864980 4.778307 5.186492 7.124822 45 H 4.587349 6.825809 5.997141 7.006910 6.639316 46 H 4.600700 5.592617 4.468133 5.939828 3.822061 47 H 2.674357 8.951057 7.786806 9.075352 8.139050 48 H 2.673183 8.067995 6.701662 8.300849 6.074194 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963804 4.801229 0.000000 39 H 3.095554 4.632679 2.389881 0.000000 40 H 4.975509 6.200931 5.988350 4.955792 0.000000 41 H 4.460483 6.230144 4.724753 2.501792 4.297665 42 H 6.205235 6.991486 4.582169 5.346247 4.212529 43 H 6.842709 5.654938 6.600631 8.272144 9.365406 44 H 7.148523 8.296893 3.768049 4.598906 6.604814 45 H 7.950847 6.661213 7.482068 9.248869 11.196735 46 H 5.533330 4.945289 4.346000 5.923688 9.468864 47 H 9.689039 8.460635 8.859060 10.691140 13.301373 48 H 7.840448 7.199088 6.449731 8.003803 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127895 0.000000 43 H 10.431206 7.513210 0.000000 44 H 5.502916 4.168881 9.341041 0.000000 45 H 11.600609 9.310612 2.267041 10.392924 0.000000 46 H 8.400496 8.022853 4.774082 7.655372 4.295411 47 H 13.147653 11.271391 4.702728 11.667745 2.461252 48 H 10.446546 10.256037 6.322304 9.330875 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6616123303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2402 727. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000715 -0.000003399 -0.000002021 2 9 0.000000490 -0.000002438 -0.000000218 3 9 -0.000000409 0.000001274 0.000000580 4 8 -0.000000315 0.000001494 0.000000556 5 7 -0.000000081 -0.000001067 0.000002831 6 7 0.000000128 -0.000000364 -0.000001473 7 7 -0.000000266 0.000000244 0.000004293 8 7 -0.000000272 -0.000000991 0.000005364 9 7 -0.000000473 0.000002720 -0.000001116 10 6 -0.000000005 0.000000095 0.000000476 11 6 0.000000257 -0.000000454 -0.000001514 12 6 0.000000158 -0.000001262 0.000001417 13 6 -0.000000199 0.000000289 0.000000377 14 6 -0.000000032 0.000000957 -0.000002704 15 6 0.000000335 -0.000000818 -0.000001747 16 6 0.000000352 -0.000000860 0.000000227 17 6 -0.000000477 0.000001939 0.000000595 18 6 0.000000419 -0.000001192 -0.000001671 19 6 -0.000000073 -0.000000615 0.000000062 20 6 -0.000000500 0.000002266 0.000000714 21 6 0.000000486 -0.000002289 0.000003918 22 6 0.000000656 -0.000002522 -0.000001942 23 6 -0.000000056 0.000000954 0.000000721 24 6 0.000000104 -0.000000335 -0.000001589 25 6 -0.000000168 -0.000000132 0.000005048 26 6 0.000000372 -0.000001116 -0.000002044 27 6 -0.000000192 0.000001362 -0.000001039 28 6 0.000000184 -0.000000330 -0.000002046 29 6 -0.000000274 0.000002136 -0.000000819 30 6 -0.000000088 0.000001261 -0.000001324 31 6 -0.000000546 0.000002089 -0.000001145 32 1 0.000000381 -0.000001440 -0.000001884 33 1 0.000000164 -0.000001474 0.000001606 34 1 0.000000468 -0.000002607 0.000001019 35 1 -0.000000261 0.000002011 -0.000002406 36 1 -0.000000151 0.000001478 -0.000002701 37 1 0.000000104 0.000000661 -0.000004036 38 1 -0.000000426 0.000001540 0.000001899 39 1 -0.000000635 0.000002938 0.000000861 40 1 0.000000372 -0.000001609 0.000000108 41 1 -0.000000767 0.000003484 0.000001008 42 1 0.000000326 -0.000003136 0.000003477 43 1 0.000000913 -0.000003720 -0.000002078 44 1 -0.000000646 0.000001090 0.000006230 45 1 0.000000638 -0.000002456 -0.000002407 46 1 -0.000000353 0.000001984 -0.000000760 47 1 0.000000319 -0.000001039 -0.000002187 48 1 -0.000000678 0.000003394 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 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 0.000000276 RMS 0.000000074 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= -1.59D-11 DEPred=-1.06D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00156 0.00252 0.00348 0.00465 0.00560 Eigenvalues --- 0.00759 0.00955 0.01250 0.01423 0.01481 Eigenvalues --- 0.01556 0.01811 0.01928 0.02089 0.02100 Eigenvalues --- 0.02148 0.02154 0.02172 0.02182 0.02187 Eigenvalues --- 0.02188 0.02198 0.02209 0.02215 0.02227 Eigenvalues --- 0.02245 0.02268 0.02277 0.02283 0.02305 Eigenvalues --- 0.02490 0.02511 0.02577 0.02827 0.04050 Eigenvalues --- 0.04883 0.05125 0.05336 0.05642 0.05671 Eigenvalues --- 0.05717 0.05821 0.06702 0.06903 0.07043 Eigenvalues --- 0.07765 0.08453 0.08645 0.09232 0.12441 Eigenvalues --- 0.14486 0.14972 0.15926 0.15944 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16014 Eigenvalues --- 0.16031 0.16040 0.16156 0.16405 0.17178 Eigenvalues --- 0.17515 0.19463 0.20404 0.20818 0.22047 Eigenvalues --- 0.22490 0.22731 0.23404 0.23968 0.24084 Eigenvalues --- 0.24316 0.24506 0.24897 0.24990 0.25024 Eigenvalues --- 0.25382 0.25536 0.25979 0.26687 0.27662 Eigenvalues --- 0.28326 0.28779 0.29752 0.30860 0.31543 Eigenvalues --- 0.32583 0.33802 0.33951 0.34283 0.34550 Eigenvalues --- 0.34569 0.34581 0.34715 0.34910 0.35118 Eigenvalues --- 0.35473 0.35493 0.35532 0.35599 0.35656 Eigenvalues --- 0.35669 0.35719 0.35900 0.36124 0.36373 Eigenvalues --- 0.37294 0.39958 0.40561 0.41948 0.42652 Eigenvalues --- 0.42994 0.43432 0.44238 0.45810 0.46020 Eigenvalues --- 0.46746 0.46936 0.47280 0.47557 0.47650 Eigenvalues --- 0.47995 0.49112 0.49771 0.50417 0.52505 Eigenvalues --- 0.53002 0.53436 0.54797 0.56759 0.60809 Eigenvalues --- 0.65420 0.66489 1.30206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.10107224D-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: 0.20398 0.79602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 -0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09780 -0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 0.00000 1.94881 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 0.00000 0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 -0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 -0.00000 0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 0.00000 1.98878 A37 2.11382 0.00000 -0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 -0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 0.00000 -0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 -0.00000 0.00000 0.00000 2.09232 A45 2.00345 -0.00000 0.00000 -0.00000 0.00000 2.00345 A46 2.07640 -0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 0.00000 -0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 -0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 0.00000 -0.00000 0.00000 0.00000 2.12465 A53 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 -0.00000 -0.00000 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A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 -0.00000 0.00000 -0.00000 2.08683 A76 2.10250 -0.00000 0.00000 -0.00000 0.00000 2.10250 A77 2.09384 0.00000 -0.00000 0.00000 0.00000 2.09384 A78 2.08717 0.00000 -0.00000 0.00000 -0.00000 2.08717 A79 2.10316 -0.00000 -0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 0.00000 0.00000 -0.00000 0.00000 2.09285 A81 2.10049 -0.00000 0.00000 -0.00000 0.00000 2.10049 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09169 -0.00000 -0.00000 -0.00000 -0.00000 2.09169 A84 3.14173 -0.00000 -0.00000 0.00000 -0.00000 3.14173 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 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D3 -0.00612 -0.00000 -0.00000 0.00000 -0.00000 -0.00612 D4 3.12661 0.00000 -0.00000 -0.00000 -0.00000 3.12661 D5 -2.90019 -0.00000 0.00000 -0.00000 0.00000 -2.90019 D6 -0.82132 0.00000 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3.14004 0.00000 0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 0.00000 -0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 -0.00000 0.00000 0.00000 -3.13348 D102 0.02107 0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00804 -0.00000 0.00000 0.00000 0.00000 0.00804 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D111 3.12438 -0.00000 -0.00000 0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01067 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 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 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.017462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757907 -1.550581 2.613062 2 9 0 -3.555504 -0.924484 1.740377 3 9 0 -6.938742 -0.986759 -1.491320 4 8 0 -0.783485 0.306928 -1.221753 5 7 0 -2.203933 2.004664 0.784551 6 7 0 1.569241 -1.036896 0.238648 7 7 0 -1.994789 2.742631 -0.325232 8 7 0 -3.829899 3.466271 0.764813 9 7 0 8.696929 0.780199 -1.731227 10 6 0 -1.506683 -0.179447 -0.116636 11 6 0 -0.867548 -1.537795 0.291031 12 6 0 -1.387863 0.834091 1.047013 13 6 0 -2.976269 -0.397500 -0.489794 14 6 0 -0.783497 -2.491113 -0.903682 15 6 0 0.498763 -1.349447 0.899624 16 6 0 -3.934638 -0.764439 0.453135 17 6 0 -3.420285 -0.237476 -1.803048 18 6 0 2.669158 -0.932612 1.066607 19 6 0 -5.270057 -0.968559 0.152864 20 6 0 -4.752040 -0.433273 -2.158129 21 6 0 -3.306779 2.438564 1.412964 22 6 0 2.416280 -1.173669 2.389633 23 6 0 -5.651814 -0.795546 -1.168956 24 6 0 3.973950 -0.574160 0.479412 25 6 0 -2.993635 3.608028 -0.292555 26 6 0 5.158122 -0.666372 1.223098 27 6 0 4.034354 -0.132060 -0.848485 28 6 0 6.375391 -0.316892 0.660547 29 6 0 5.247174 0.218429 -1.422417 30 6 0 6.421051 0.127683 -0.666444 31 6 0 7.681719 0.489111 -1.256159 32 1 0 -1.519438 -1.969359 1.057725 33 1 0 -0.343553 1.144344 1.131939 34 1 0 -1.718970 0.407364 1.993642 35 1 0 -0.125214 -2.073265 -1.666066 36 1 0 -1.773571 -2.651016 -1.336586 37 1 0 -0.383527 -3.455337 -0.583064 38 1 0 -1.026600 1.241768 -1.341654 39 1 0 -2.695074 0.039473 -2.559116 40 1 0 -5.980301 -1.249124 0.920348 41 1 0 -5.093606 -0.310064 -3.178659 42 1 0 -3.674847 1.985503 2.323031 43 1 0 3.095584 -1.143337 3.228596 44 1 0 -3.115182 4.364804 -1.054137 45 1 0 5.135378 -1.024864 2.246384 46 1 0 3.117508 -0.064880 -1.422020 47 1 0 7.289584 -0.391450 1.238441 48 1 0 5.290850 0.562738 -2.449568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445120 0.000000 3 F 8.740839 4.679107 0.000000 4 O 4.531229 4.239656 6.295513 0.000000 5 N 4.975511 3.364559 6.045381 2.987513 0.000000 6 N 2.561245 5.341427 8.682228 3.077979 4.877083 7 N 5.885794 4.488909 6.301650 2.864202 1.349057 8 N 7.045055 4.506191 5.880861 4.817523 2.186425 9 N 9.345236 12.848349 15.737023 9.505882 11.254209 10 C 3.802582 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114781 6.351363 2.387172 3.818180 12 C 3.569804 2.876110 6.369529 2.406341 1.450895 13 C 4.990129 2.363660 4.129343 2.416668 2.826809 14 C 3.953228 4.138767 6.363603 2.816062 5.007971 15 C 1.744557 4.162276 7.820783 2.981272 4.309045 16 C 5.225254 1.351425 3.585384 3.725968 3.282241 17 C 6.219611 3.611942 3.610837 2.754450 3.633507 18 C 2.535012 6.261026 9.942720 4.323633 5.696855 19 C 6.536641 2.337056 2.342687 4.862691 4.317430 20 C 7.373748 4.107473 2.352159 4.144167 4.593011 21 C 5.820240 3.388091 5.775713 4.225236 1.341433 22 C 1.715279 6.012140 10.129816 5.047056 5.833048 23 C 7.480525 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642345 11.096886 5.128691 6.701468 25 C 7.009131 4.999217 6.173571 4.079881 2.086759 26 C 4.698480 8.732782 12.401808 6.498254 7.843890 27 C 4.972887 8.058293 11.025089 4.852176 6.793277 28 C 6.073749 10.007891 13.503533 7.428440 8.888745 29 C 6.290310 9.423198 12.245562 6.034646 7.973728 30 C 6.755955 10.316564 13.431548 7.228129 8.945323 31 C 8.189651 11.715488 14.696646 8.467235 10.207229 32 H 2.789399 2.388167 6.068937 3.304411 4.041784 33 H 3.266430 3.868705 7.410777 2.536666 2.078904 34 H 3.217476 2.282723 6.429197 3.350222 2.061178 35 H 4.400459 4.968948 6.901826 2.509195 5.191927 36 H 4.818616 3.952708 5.428875 3.121361 5.134179 37 H 3.891810 4.676006 7.063261 3.836995 5.915730 38 H 5.159599 4.537281 6.319981 0.973348 2.547326 39 H 6.418939 4.489454 4.494670 2.348243 3.909387 40 H 6.954107 2.580209 2.608369 5.832392 4.986636 41 H 8.326050 5.190393 2.590282 4.773604 5.423579 42 H 5.677792 2.970144 5.834092 4.872687 2.128585 43 H 2.451421 6.819066 11.090078 6.079149 6.630848 44 H 7.964983 5.998314 6.591660 4.683082 3.127525 45 H 4.424147 8.706178 12.639472 6.988174 8.073442 46 H 4.904785 7.434297 10.098656 3.923786 6.121250 47 H 6.774656 10.869775 14.500044 8.468456 9.801747 48 H 7.116453 9.900780 12.364550 6.202460 8.289176 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050254 2.253771 0.000000 9 N 7.614865 10.960875 13.052456 0.000000 10 C 3.212905 2.969899 4.411977 10.375043 0.000000 11 C 2.488290 4.469060 5.834438 10.046982 1.555570 12 C 3.591450 2.427744 3.601604 10.460618 1.547727 13 C 4.647701 3.294056 4.151078 11.797952 1.531821 14 C 2.992498 5.403139 6.896004 10.063041 2.546810 15 C 1.296341 4.946026 6.476622 8.869424 2.534463 16 C 5.514791 4.082696 4.243468 12.911770 2.561604 17 C 5.450043 3.618980 4.525421 12.160086 2.551318 18 C 1.380655 6.098937 7.853598 6.862625 4.405108 19 C 6.840177 4.972815 4.702793 14.201571 3.854647 20 C 6.787304 4.587844 4.959877 13.510348 3.842455 21 C 6.101919 2.198886 1.322852 12.518990 3.526188 22 C 2.315797 6.493490 7.948826 7.761806 4.760200 23 C 7.360926 5.157946 5.022143 14.445952 4.320771 24 C 2.460633 6.875638 8.792417 5.387740 5.527062 25 C 6.532789 1.321996 1.355529 12.113450 4.072706 26 C 3.739852 8.073584 9.903196 4.831538 6.815542 27 C 2.842071 6.699866 8.797567 4.832293 5.589360 28 C 4.878061 8.966178 10.884445 3.509093 7.921490 29 C 4.226365 7.747350 9.885632 3.508811 6.890425 30 C 5.071045 8.819339 10.875508 2.595989 7.952710 31 C 6.474993 9.978967 12.060895 1.158047 9.282900 32 H 3.328711 4.933698 5.913553 10.941320 2.140811 33 H 3.035549 2.721111 4.204847 9.490027 2.159684 34 H 3.997277 3.302533 3.914455 11.068179 2.200610 35 H 2.751941 5.337228 7.093683 9.272363 2.809936 36 H 4.032511 5.492104 6.787162 11.025441 2.769145 37 H 3.215179 6.409169 7.848753 10.085273 3.494352 38 H 3.798428 2.055016 4.152602 9.742270 1.936750 39 H 5.212527 3.575990 4.907064 11.446039 2.725052 40 H 7.583228 5.776668 5.184918 15.052245 4.715167 41 H 7.523284 5.202274 5.604340 13.909082 4.717950 42 H 6.401563 3.226319 2.155171 13.074808 3.916620 43 H 3.358696 7.324093 8.676465 7.724953 5.770661 44 H 7.265912 2.101911 2.150991 12.362596 4.910844 45 H 4.092490 8.464425 10.136150 5.635981 7.100392 46 H 2.469771 5.934698 8.094303 5.651522 4.806278 47 H 5.842817 9.923060 11.779187 3.488884 8.902556 48 H 4.861656 7.895902 10.097070 3.487790 7.224947 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059864 0.000000 15 C 1.507536 2.889450 3.861675 2.489880 0.000000 16 C 3.167238 3.064972 1.393639 3.840839 4.494066 17 C 3.548586 3.660853 1.395490 3.583349 4.888747 18 C 3.670975 4.425047 5.880441 4.269870 2.216360 19 C 4.441306 4.372697 2.449608 4.854243 5.829409 20 C 4.723095 4.816310 2.436798 4.643024 6.144929 21 C 4.797918 2.527943 3.431178 6.002959 5.393950 22 C 3.914108 4.506132 6.162234 4.777044 2.434727 23 C 5.056846 5.074202 2.788950 5.161959 6.512713 24 C 4.940059 5.572645 7.019695 5.312341 3.585327 25 C 5.598241 3.473855 4.010418 6.515957 6.180185 26 C 6.159288 6.718059 8.317128 6.569301 4.720260 27 C 5.225249 5.824671 7.024810 5.364687 4.127750 28 C 7.354408 7.857622 9.422491 7.643542 5.971439 29 C 6.588631 7.106394 8.299047 6.631719 5.513394 30 C 7.537524 8.025839 9.413642 7.669413 6.301427 31 C 8.921442 9.363810 10.722226 8.981418 7.721564 32 H 1.095001 2.806557 2.643466 2.158924 2.117173 33 H 2.859295 1.092727 3.455213 4.189732 2.642435 34 H 2.721662 1.089878 2.897596 4.203661 3.033414 35 H 2.160560 4.172266 3.510032 1.090488 2.737887 36 H 2.170087 4.239846 2.691074 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722420 38 H 3.227527 2.449989 2.685903 3.766341 3.750261 39 H 3.735099 3.917192 2.133568 3.577492 4.908419 40 H 5.159420 5.044435 3.426072 5.645918 6.479874 41 H 5.604073 5.735672 3.423559 5.339432 6.999092 42 H 4.942022 2.860816 3.752159 6.229901 5.528743 43 H 4.948869 5.363844 7.158918 5.825761 3.494292 44 H 6.457710 4.456950 4.797637 7.243134 7.037787 45 H 6.334163 6.888169 8.583651 6.863373 4.839144 46 H 4.580906 5.215616 6.173638 4.623108 3.727998 47 H 8.291592 8.765653 10.410311 8.612312 6.866426 48 H 7.060382 7.543535 8.550323 6.972335 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634361 6.767529 0.000000 19 C 1.383897 2.789575 7.991705 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402162 4.185308 6.869980 4.129262 4.805094 22 C 6.652191 7.247104 1.368375 8.007807 8.521451 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910920 7.745818 1.475049 9.258177 9.116982 25 C 4.534313 4.153494 7.384576 5.130852 4.785861 26 C 9.125828 9.106623 2.508050 10.487308 10.473698 27 C 8.099317 7.516245 2.484396 9.395450 8.888566 28 C 10.321822 10.101034 3.778910 11.674710 11.479468 29 C 9.422812 8.687783 3.763815 10.700588 10.047401 30 C 10.454168 9.913481 4.266661 11.770940 11.286176 31 C 11.808168 11.139189 5.704587 13.109487 12.500508 32 H 2.765963 3.846643 4.315004 3.985914 4.811548 33 H 4.123120 4.471002 3.659842 5.449164 5.722603 34 H 2.942018 4.210124 4.680876 4.229876 5.209932 35 H 4.551456 3.774438 4.071500 5.567610 4.933479 36 H 3.381196 2.958788 5.335363 4.156264 3.803234 37 H 4.574388 4.589650 4.290040 5.532072 5.540542 38 H 3.962678 2.851451 4.917956 5.012589 4.165488 39 H 3.355063 1.083638 6.547199 3.873177 2.148345 40 H 2.153589 3.872209 8.656484 1.082680 3.413394 41 H 3.839217 2.167389 8.869631 3.400558 1.083203 42 H 3.335593 4.693715 7.095097 3.997600 5.204961 43 H 7.567745 8.282184 2.213694 8.914854 9.544957 44 H 5.408559 4.672787 8.125194 5.877509 5.188415 45 H 9.249256 9.498276 2.735438 10.614097 10.840237 46 H 7.330645 6.551161 2.673434 8.581850 7.912481 47 H 11.257841 11.134436 4.655182 12.619671 12.511561 48 H 9.762003 8.771670 4.633878 10.984091 10.096366 21 22 23 24 25 21 C 0.000000 22 C 6.837800 0.000000 23 C 4.756571 8.826135 0.000000 24 C 7.934547 2.536669 9.768391 0.000000 25 C 2.091530 7.702333 5.217802 8.162957 0.000000 26 C 9.018383 3.022557 11.072187 1.401369 9.328389 27 C 8.100277 3.766764 9.714153 1.400860 7.980598 28 C 10.094706 4.404357 12.174968 2.421965 10.202551 29 C 9.281083 4.948092 10.948987 2.422034 8.982032 30 C 10.212483 5.203010 12.118538 2.791751 10.044348 31 C 11.474828 6.616758 13.395561 4.229693 11.163305 32 H 4.769756 4.230482 4.838644 5.697222 5.924842 33 H 3.245719 3.817284 6.102043 4.692534 3.888683 34 H 2.642745 4.444858 5.188091 5.972070 4.134696 35 H 6.321344 4.870027 5.694119 4.863491 6.510873 36 H 5.984528 5.798458 4.302515 6.375357 6.461748 37 H 6.875144 4.677804 5.930649 5.330821 7.535793 38 H 3.770869 5.622300 5.056983 5.623111 3.251003 39 H 4.680517 7.217185 3.372257 7.354256 4.238045 40 H 4.581423 8.524498 2.163060 9.986847 5.829514 41 H 5.641871 9.388826 2.141541 9.781196 5.300086 42 H 1.081185 6.861970 4.882275 8.273748 3.152447 43 H 7.557565 1.079923 9.796754 2.941684 8.488378 44 H 3.135873 8.551684 5.751253 8.775017 1.080506 45 H 9.162966 2.726932 11.317272 2.161999 9.694882 46 H 7.454921 4.031108 8.803348 2.146696 7.218865 47 H 10.969155 5.068156 13.169611 3.406309 11.139317 48 H 9.610260 5.890341 11.100756 3.406711 9.086209 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805508 6.152553 8.075687 7.531571 8.391765 33 H 5.792705 4.971654 6.892142 6.215969 7.073023 34 H 7.002931 6.439673 8.235312 7.760948 8.568210 35 H 6.183871 4.662481 7.124314 5.845835 6.978325 36 H 7.651089 6.349439 8.708746 7.584981 8.678830 37 H 6.461457 5.534645 7.555090 6.775387 7.690727 38 H 6.962022 5.267246 7.824814 6.357200 7.560728 39 H 8.745059 6.945566 9.631540 8.025174 9.310947 40 H 11.157766 10.230832 12.393534 11.562805 12.578039 41 H 11.162452 9.422369 12.094521 10.502162 11.793650 42 H 9.287822 8.600835 10.443762 9.836330 10.691849 43 H 2.916090 4.304249 4.246766 5.302421 5.276890 44 H 9.947165 8.448665 10.720513 9.341148 10.442377 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398651 3.329169 0.000000 34 H 9.946901 2.562141 1.782539 0.000000 35 H 8.226908 3.061649 4.269604 4.699686 0.000000 36 H 9.963402 2.502392 4.747982 4.521846 1.777480 37 H 9.003329 2.488094 4.909165 4.831489 1.774752 38 H 8.741203 4.038719 2.568016 3.507108 3.450680 39 H 10.467938 4.301054 4.513788 4.670731 3.444616 40 H 13.943079 4.520720 6.127512 4.696260 6.453742 41 H 12.943864 5.785748 6.577200 6.217360 5.484681 42 H 12.000891 4.678432 3.636450 2.534655 6.707190 43 H 6.618954 5.166568 4.632183 5.206699 5.932624 44 H 11.473225 6.864983 4.778307 5.186492 7.124823 45 H 4.587350 6.825801 5.997177 7.006942 6.639295 46 H 4.600700 5.592625 4.468095 5.939805 3.822097 47 H 2.674357 8.951052 7.786834 9.075377 8.139036 48 H 2.673183 8.068001 6.701638 8.300833 6.074219 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963807 4.801229 0.000000 39 H 3.095558 4.632681 2.389881 0.000000 40 H 4.975503 6.200927 5.988351 4.955792 0.000000 41 H 4.460484 6.230144 4.724754 2.501792 4.297665 42 H 6.205236 6.991489 4.582169 5.346246 4.212535 43 H 6.842708 5.654937 6.600630 8.272145 9.365409 44 H 7.148527 8.296895 3.768049 4.598907 6.604824 45 H 7.950825 6.661178 7.482086 9.248871 11.196740 46 H 5.533359 4.945331 4.345967 5.923681 9.468858 47 H 9.689024 8.460610 8.859076 10.691143 13.301378 48 H 7.840471 7.199119 6.449708 8.003798 11.902858 41 42 43 44 45 41 H 0.000000 42 H 6.127895 0.000000 43 H 10.431207 7.513217 0.000000 44 H 5.502922 4.168881 9.341040 0.000000 45 H 11.600609 9.310652 2.267055 10.392964 0.000000 46 H 8.400493 8.022816 4.774074 7.655316 4.295411 47 H 13.147653 11.271424 4.702732 11.667777 2.461253 48 H 10.446543 10.256007 6.322296 9.330825 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612820949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 1623 869. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000768 -0.000003238 -0.000001993 2 9 0.000000504 -0.000002434 -0.000000155 3 9 -0.000000337 0.000001280 0.000000613 4 8 -0.000000294 0.000001473 0.000000660 5 7 -0.000000006 -0.000001181 0.000003216 6 7 0.000000029 -0.000000226 -0.000001567 7 7 -0.000000167 0.000000331 0.000003897 8 7 -0.000000029 -0.000001309 0.000005354 9 7 -0.000000512 0.000002738 -0.000001098 10 6 -0.000000031 0.000000026 0.000000257 11 6 0.000000192 -0.000000451 -0.000001550 12 6 0.000000211 -0.000001467 0.000001442 13 6 -0.000000139 0.000000355 0.000000383 14 6 -0.000000038 0.000001003 -0.000002735 15 6 0.000000415 -0.000000992 -0.000001705 16 6 0.000000225 -0.000000865 0.000000145 17 6 -0.000000444 0.000001916 0.000000638 18 6 0.000000293 -0.000001175 -0.000001738 19 6 0.000000056 -0.000000612 0.000000207 20 6 -0.000000495 0.000002271 0.000000746 21 6 0.000000085 -0.000001994 0.000003889 22 6 0.000000646 -0.000002700 -0.000001818 23 6 -0.000000185 0.000000967 0.000000579 24 6 0.000000216 -0.000000298 -0.000001568 25 6 -0.000000407 0.000000093 0.000005218 26 6 0.000000416 -0.000001112 -0.000001968 27 6 -0.000000218 0.000001330 -0.000001122 28 6 0.000000149 -0.000000335 -0.000001881 29 6 -0.000000311 0.000002107 -0.000000913 30 6 -0.000000155 0.000001277 -0.000001360 31 6 -0.000000385 0.000002093 -0.000001198 32 1 0.000000387 -0.000001417 -0.000001899 33 1 0.000000200 -0.000001438 0.000001571 34 1 0.000000473 -0.000002579 0.000001056 35 1 -0.000000267 0.000002005 -0.000002393 36 1 -0.000000124 0.000001478 -0.000002686 37 1 0.000000111 0.000000665 -0.000004023 38 1 -0.000000443 0.000001512 0.000001898 39 1 -0.000000638 0.000002921 0.000000847 40 1 0.000000332 -0.000001600 0.000000084 41 1 -0.000000772 0.000003478 0.000000996 42 1 0.000000437 -0.000003118 0.000003411 43 1 0.000000902 -0.000003736 -0.000002068 44 1 -0.000000588 0.000001030 0.000006229 45 1 0.000000629 -0.000002376 -0.000002432 46 1 -0.000000360 0.000001931 -0.000000759 47 1 0.000000331 -0.000000979 -0.000002180 48 1 -0.000000663 0.000003348 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001708 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 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= 2.09D-11 DEPred=-3.02D-11 R=-6.93D-01 Trust test=-6.93D-01 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00104 0.00273 0.00362 0.00453 0.00555 Eigenvalues --- 0.00761 0.00950 0.01283 0.01414 0.01480 Eigenvalues --- 0.01545 0.01810 0.01920 0.02088 0.02099 Eigenvalues --- 0.02148 0.02150 0.02166 0.02183 0.02186 Eigenvalues --- 0.02192 0.02198 0.02209 0.02215 0.02231 Eigenvalues --- 0.02246 0.02270 0.02277 0.02283 0.02305 Eigenvalues --- 0.02496 0.02516 0.02559 0.02823 0.04046 Eigenvalues --- 0.04881 0.05133 0.05351 0.05643 0.05689 Eigenvalues --- 0.05719 0.05808 0.06716 0.07011 0.07096 Eigenvalues --- 0.07749 0.08485 0.08653 0.09238 0.12448 Eigenvalues --- 0.14426 0.14946 0.15938 0.15955 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16014 Eigenvalues --- 0.16026 0.16039 0.16134 0.16393 0.17177 Eigenvalues --- 0.17583 0.19403 0.20364 0.20636 0.22057 Eigenvalues --- 0.22482 0.22735 0.23401 0.23947 0.24084 Eigenvalues --- 0.24349 0.24589 0.24902 0.24971 0.25008 Eigenvalues --- 0.25400 0.25554 0.25985 0.26755 0.27711 Eigenvalues --- 0.28304 0.28764 0.29712 0.30924 0.31491 Eigenvalues --- 0.32570 0.33775 0.33938 0.34277 0.34551 Eigenvalues --- 0.34574 0.34587 0.34719 0.34913 0.35140 Eigenvalues --- 0.35474 0.35494 0.35548 0.35592 0.35654 Eigenvalues --- 0.35664 0.35726 0.35895 0.36121 0.36393 Eigenvalues --- 0.37311 0.39990 0.40752 0.41960 0.42644 Eigenvalues --- 0.42879 0.43360 0.44239 0.45833 0.46008 Eigenvalues --- 0.46741 0.46956 0.47293 0.47506 0.47639 Eigenvalues --- 0.48026 0.49179 0.49845 0.50467 0.52602 Eigenvalues --- 0.53047 0.53407 0.54776 0.56763 0.60787 Eigenvalues --- 0.65449 0.66370 1.30170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.17275707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70410 0.29590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 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 2.04076 0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 -0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.062769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550571 2.613067 2 9 0 -3.555509 -0.924501 1.740371 3 9 0 -6.938734 -0.986763 -1.491340 4 8 0 -0.783481 0.306941 -1.221739 5 7 0 -2.203944 2.004664 0.784563 6 7 0 1.569244 -1.036891 0.238651 7 7 0 -1.994789 2.742640 -0.325213 8 7 0 -3.829923 3.466258 0.764809 9 7 0 8.696932 0.780172 -1.731246 10 6 0 -1.506684 -0.179440 -0.116627 11 6 0 -0.867546 -1.537788 0.291039 12 6 0 -1.387872 0.834093 1.047027 13 6 0 -2.976267 -0.397496 -0.489793 14 6 0 -0.783495 -2.491106 -0.903675 15 6 0 0.498766 -1.349439 0.899629 16 6 0 -3.934638 -0.764447 0.453129 17 6 0 -3.420278 -0.237463 -1.803047 18 6 0 2.669162 -0.932606 1.066609 19 6 0 -5.270054 -0.968570 0.152850 20 6 0 -4.752030 -0.433262 -2.158136 21 6 0 -3.306804 2.438552 1.412962 22 6 0 2.416284 -1.173657 2.389635 23 6 0 -5.651807 -0.795548 -1.168969 24 6 0 3.973953 -0.574159 0.479410 25 6 0 -2.993645 3.608027 -0.292546 26 6 0 5.158126 -0.666361 1.223097 27 6 0 4.034357 -0.132076 -0.848492 28 6 0 6.375394 -0.316888 0.660542 29 6 0 5.247177 0.218406 -1.422429 30 6 0 6.421055 0.127670 -0.666455 31 6 0 7.681723 0.489090 -1.256174 32 1 0 -1.519435 -1.969353 1.057733 33 1 0 -0.343563 1.144349 1.131959 34 1 0 -1.718983 0.407362 1.993652 35 1 0 -0.125213 -2.073257 -1.666060 36 1 0 -1.773569 -2.651011 -1.336578 37 1 0 -0.383523 -3.455330 -0.583057 38 1 0 -1.026597 1.241782 -1.341636 39 1 0 -2.695065 0.039495 -2.559111 40 1 0 -5.980301 -1.249144 0.920329 41 1 0 -5.093593 -0.310046 -3.178666 42 1 0 -3.674881 1.985482 2.323021 43 1 0 3.095589 -1.143323 3.228598 44 1 0 -3.115186 4.364808 -1.054125 45 1 0 5.135381 -1.024839 2.246388 46 1 0 3.117512 -0.064904 -1.422029 47 1 0 7.289587 -0.391438 1.238437 48 1 0 5.290853 0.562701 -2.449585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531223 4.239656 6.295513 0.000000 5 N 4.975512 3.364566 6.045379 2.987511 0.000000 6 N 2.561245 5.341430 8.682226 3.077976 4.877091 7 N 5.885789 4.488920 6.301658 2.864202 1.349057 8 N 7.045059 4.506194 5.880843 4.817516 2.186425 9 N 9.345237 12.848359 15.737015 9.505881 11.254233 10 C 3.802581 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351364 2.387172 3.818180 12 C 3.569803 2.876113 6.369528 2.406340 1.450895 13 C 4.990132 2.363660 4.129343 2.416668 2.826808 14 C 3.953229 4.138755 6.363596 2.816067 5.007971 15 C 1.744557 4.162278 7.820784 2.981267 4.309047 16 C 5.225261 1.351425 3.585384 3.725968 3.282244 17 C 6.219614 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261033 9.942720 4.323627 5.696864 19 C 6.536648 2.337056 2.342687 4.862691 4.317432 20 C 7.373752 4.107473 2.352159 4.144168 4.593007 21 C 5.820246 3.388093 5.775696 4.225229 1.341433 22 C 1.715279 6.012149 10.129820 5.047048 5.833051 23 C 7.480532 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642353 11.096884 5.128686 6.701482 25 C 7.009130 4.999225 6.173567 4.079876 2.086759 26 C 4.698481 8.732790 12.401807 6.498248 7.843899 27 C 4.972888 8.058301 11.025083 4.852176 6.793300 28 C 6.073749 10.007900 13.503530 7.428435 8.888758 29 C 6.290310 9.423206 12.245554 6.034646 7.973753 30 C 6.755956 10.316574 13.431543 7.228127 8.945343 31 C 8.189652 11.715498 14.696639 8.467233 10.207251 32 H 2.789400 2.388160 6.068942 3.304412 4.041781 33 H 3.266424 3.868707 7.410777 2.536665 2.078904 34 H 3.217482 2.282725 6.429195 3.350221 2.061178 35 H 4.400459 4.968938 6.901815 2.509200 5.191928 36 H 4.818616 3.952690 5.428867 3.121369 5.134177 37 H 3.891811 4.675993 7.063256 3.836999 5.915729 38 H 5.159591 4.537283 6.319983 0.973348 2.547324 39 H 6.418940 4.489454 4.494670 2.348243 3.909379 40 H 6.954117 2.580210 2.608369 5.832392 4.986640 41 H 8.326054 5.190393 2.590282 4.773604 5.423573 42 H 5.677803 2.970140 5.834067 4.872680 2.128585 43 H 2.451420 6.819076 11.090084 6.079141 6.630851 44 H 7.964979 5.998323 6.591660 4.683078 3.127525 45 H 4.424148 8.706187 12.639474 6.988166 8.073445 46 H 4.904785 7.434305 10.098648 3.923791 6.121279 47 H 6.774657 10.869784 14.500042 8.468449 9.801757 48 H 7.116454 9.900788 12.364540 6.202464 8.289207 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050262 2.253771 0.000000 9 N 7.614864 10.960890 13.052488 0.000000 10 C 3.212907 2.969901 4.411971 10.375048 0.000000 11 C 2.488290 4.469061 5.834434 10.046980 1.555570 12 C 3.591460 2.427744 3.601604 10.460639 1.547727 13 C 4.647701 3.294061 4.151066 11.797952 1.531821 14 C 2.992495 5.403143 6.895995 10.063033 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534463 16 C 5.514792 4.082705 4.243462 12.911773 2.561604 17 C 5.450041 3.618982 4.525400 12.160079 2.551318 18 C 1.380655 6.098938 7.853610 6.862625 4.405109 19 C 6.840177 4.972825 4.702784 14.201571 3.854647 20 C 6.787301 4.587847 4.959854 13.510338 3.842455 21 C 6.101929 2.198886 1.322852 12.519023 3.526182 22 C 2.315797 6.493485 7.948835 7.761807 4.760199 23 C 7.360925 5.157953 5.022127 14.445946 4.320771 24 C 2.460633 6.875643 8.792434 5.387740 5.527065 25 C 6.532793 1.321996 1.355529 12.113472 4.072703 26 C 3.739853 8.073583 9.903211 4.831537 6.815544 27 C 2.842069 6.699882 8.797593 4.832293 5.589365 28 C 4.878061 8.966181 10.884464 3.509092 7.921492 29 C 4.226364 7.747369 9.885661 3.508811 6.890431 30 C 5.071044 8.819351 10.875533 2.595988 7.952714 31 C 6.474992 9.978981 12.060924 1.158047 9.282904 32 H 3.328711 4.933699 5.913547 10.941318 2.140811 33 H 3.035562 2.721108 4.204850 9.490054 2.159684 34 H 3.997290 3.302533 3.914456 11.068204 2.200611 35 H 2.751939 5.337233 7.093675 9.272354 2.809937 36 H 4.032509 5.492110 6.787150 11.025433 2.769146 37 H 3.215175 6.409173 7.848745 10.085260 3.494352 38 H 3.798427 2.055016 4.152595 9.742274 1.936750 39 H 5.212524 3.575987 4.907041 11.446028 2.725052 40 H 7.583229 5.776679 5.184914 15.052247 4.715167 41 H 7.523280 5.202275 5.604314 13.909068 4.717950 42 H 6.401576 3.226319 2.155171 13.074846 3.916613 43 H 3.358696 7.324086 8.676475 7.724955 5.770660 44 H 7.265913 2.101911 2.150991 12.362614 4.910843 45 H 4.092492 8.464417 10.136158 5.635981 7.100392 46 H 2.469768 5.934723 8.094332 5.651522 4.806285 47 H 5.842817 9.923059 11.779204 3.488884 8.902557 48 H 4.861654 7.895928 10.097105 3.487790 7.224954 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840829 4.494068 17 C 3.548589 3.660851 1.395490 3.583351 4.888748 18 C 3.670975 4.425057 5.880442 4.269868 2.216359 19 C 4.441304 4.372698 2.449608 4.854233 5.829410 20 C 4.723098 4.816307 2.436798 4.643023 6.144930 21 C 4.797913 2.527942 3.431166 6.002951 5.393954 22 C 3.914108 4.506136 6.162235 4.777044 2.434727 23 C 5.056847 5.074201 2.788950 5.161953 6.512714 24 C 4.940059 5.572660 7.019696 5.312337 3.585327 25 C 5.598239 3.473855 4.010415 6.515955 6.180185 26 C 6.159289 6.718069 8.317128 6.569300 4.720261 27 C 5.225248 5.824693 7.024811 5.364677 4.127748 28 C 7.354408 7.857635 9.422491 7.643539 5.971439 29 C 6.588629 7.106417 8.299047 6.631709 5.513393 30 C 7.537523 8.025858 9.413642 7.669406 6.301427 31 C 8.921440 9.363830 10.722225 8.981410 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642437 34 H 2.721663 1.089878 2.897595 4.203660 3.033422 35 H 2.160560 4.172270 3.510026 1.090488 2.737887 36 H 2.170087 4.239845 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722419 38 H 3.227527 2.449987 2.685904 3.766345 3.750257 39 H 3.735104 3.917189 2.133568 3.577500 4.908419 40 H 5.159417 5.044436 3.426072 5.645906 6.479876 41 H 5.604076 5.735669 3.423559 5.339433 6.999093 42 H 4.942015 2.860816 3.752142 6.229889 5.528749 43 H 4.948868 5.363847 7.158919 5.825761 3.494291 44 H 6.457708 4.456949 4.797636 7.243133 7.037785 45 H 6.334165 6.888173 8.583652 6.863376 4.839145 46 H 4.580903 5.215642 6.173639 4.623094 3.727997 47 H 8.291593 8.765664 10.410311 8.612311 6.866427 48 H 7.060379 7.543561 8.550324 6.972322 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767527 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402154 4.185289 6.869995 4.129251 4.805074 22 C 6.652197 7.247103 1.368375 8.007813 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745814 1.475049 9.258179 9.116978 25 C 4.534316 4.153484 7.384580 5.130854 4.785851 26 C 9.125832 9.106619 2.508050 10.487311 10.473694 27 C 8.099320 7.516240 2.484395 9.395450 8.888559 28 C 10.321826 10.101029 3.778910 11.674713 11.479463 29 C 9.422815 8.687777 3.763815 10.700588 10.047392 30 C 10.454172 9.913475 4.266661 11.770940 11.286168 31 C 11.808171 11.139182 5.704587 13.109487 12.500499 32 H 2.765963 3.846650 4.315004 3.985916 4.811555 33 H 4.123121 4.471000 3.659853 5.449165 5.722601 34 H 2.942018 4.210122 4.680891 4.229875 5.209929 35 H 4.551446 3.774434 4.071498 5.567599 4.933473 36 H 3.381182 2.958793 5.335361 4.156250 3.803235 37 H 4.574380 4.589654 4.290036 5.532063 5.540543 38 H 3.962680 2.851451 4.917951 5.012592 4.165489 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153590 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335578 4.693693 7.095117 3.997580 5.204935 43 H 7.567752 8.282184 2.213694 8.914861 9.544958 44 H 5.408564 4.672779 8.125194 5.877514 5.188408 45 H 9.249261 9.498273 2.735439 10.614102 10.840235 46 H 7.330647 6.551156 2.673433 8.581849 7.912474 47 H 11.257845 11.134431 4.655182 12.619674 12.511555 48 H 9.762005 8.771663 4.633878 10.984090 10.096355 21 22 23 24 25 21 C 0.000000 22 C 6.837812 0.000000 23 C 4.756554 8.826139 0.000000 24 C 7.934568 2.536670 9.768390 0.000000 25 C 2.091530 7.702333 5.217798 8.162966 0.000000 26 C 9.018401 3.022557 11.072187 1.401369 9.328394 27 C 8.100305 3.766765 9.714149 1.400860 7.980617 28 C 10.094728 4.404358 12.174966 2.421965 10.202560 29 C 9.281114 4.948093 10.948982 2.422034 8.982055 30 C 10.212511 5.203011 12.118533 2.791751 10.044365 31 C 11.474859 6.616759 13.395556 4.229693 11.163325 32 H 4.769749 4.230482 4.838649 5.697222 5.924839 33 H 3.245723 3.817284 6.102043 4.692552 3.888683 34 H 2.642746 4.444869 5.188089 5.972088 4.134697 35 H 6.321338 4.870026 5.694109 4.863487 6.510870 36 H 5.984515 5.798458 4.302507 6.375354 6.461745 37 H 6.875136 4.677804 5.930645 5.330814 7.535791 38 H 3.770863 5.622291 5.056985 5.623109 3.250997 39 H 4.680497 7.217182 3.372257 7.354249 4.238029 40 H 4.581417 8.524506 2.163060 9.986851 5.829520 41 H 5.641848 9.388826 2.141541 9.781189 5.300072 42 H 1.081185 6.861989 4.882250 8.273773 3.152447 43 H 7.557579 1.079923 9.796759 2.941685 8.488378 44 H 3.135873 8.551680 5.751253 8.775022 1.080506 45 H 9.162978 2.726932 11.317273 2.161999 9.694880 46 H 7.454951 4.031109 8.803343 2.146696 7.218891 47 H 10.969175 5.068156 13.169609 3.406309 11.139322 48 H 9.610296 5.890342 11.100749 3.406711 9.086238 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805508 6.152551 8.075687 7.531569 8.391764 33 H 5.792716 4.971683 6.892158 6.215999 7.073046 34 H 7.002947 6.439697 8.235330 7.760973 8.568233 35 H 6.183871 4.662470 7.124311 5.845824 6.978318 36 H 7.651089 6.349430 8.708744 7.584972 8.678824 37 H 6.461455 5.534630 7.555085 6.775372 7.690716 38 H 6.962015 5.267251 7.824809 6.357206 7.560730 39 H 8.745052 6.945558 9.631532 8.025165 9.310938 40 H 11.157771 10.230834 12.393539 11.562807 12.578042 41 H 11.162446 9.422359 12.094512 10.502150 11.793638 42 H 9.287847 8.600866 10.443791 9.836365 10.691882 43 H 2.916091 4.304251 4.246767 5.302423 5.276892 44 H 9.947165 8.448681 10.720516 9.341168 10.442390 45 H 1.084503 3.404051 2.133948 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398676 3.329163 0.000000 34 H 9.946925 2.562136 1.782539 0.000000 35 H 8.226900 3.061649 4.269611 4.699688 0.000000 36 H 9.963395 2.502392 4.747983 4.521842 1.777479 37 H 9.003317 2.488094 4.909167 4.831487 1.774752 38 H 8.741206 4.038719 2.568015 3.507107 3.450685 39 H 10.467928 4.301062 4.513785 4.670729 3.444619 40 H 13.943082 4.520720 6.127513 4.696261 6.453730 41 H 12.943851 5.785757 6.577198 6.217357 5.484677 42 H 12.000928 4.678422 3.636456 2.534656 6.707181 43 H 6.618956 5.166568 4.632182 5.206710 5.932624 44 H 11.473240 6.864981 4.778306 5.186492 7.124821 45 H 4.587349 6.825803 5.997180 7.006953 6.639299 46 H 4.600700 5.592622 4.468131 5.939832 3.822081 47 H 2.674357 8.951052 7.786846 9.075394 8.139035 48 H 2.673183 8.067998 6.701673 8.300861 6.074205 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963814 4.801233 0.000000 39 H 3.095571 4.632690 2.389880 0.000000 40 H 4.975486 6.200916 5.988354 4.955792 0.000000 41 H 4.460489 6.230149 4.724754 2.501792 4.297665 42 H 6.205217 6.991478 4.582162 5.346225 4.212519 43 H 6.842708 5.654937 6.600620 8.272141 9.365420 44 H 7.148526 8.296893 3.768044 4.598893 6.604833 45 H 7.950828 6.661182 7.482076 9.248866 11.196747 46 H 5.533346 4.945311 4.345979 5.923673 9.468858 47 H 9.689023 8.460608 8.859069 10.691135 13.301383 48 H 7.840458 7.199100 6.449719 8.003788 11.902858 41 42 43 44 45 41 H 0.000000 42 H 6.127867 0.000000 43 H 10.431207 7.513239 0.000000 44 H 5.502910 4.168881 9.341036 0.000000 45 H 11.600605 9.310673 2.267053 10.392956 0.000000 46 H 8.400482 8.022848 4.774076 7.655339 4.295411 47 H 13.147645 11.271452 4.702733 11.667777 2.461253 48 H 10.446528 10.256045 6.322299 9.330853 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611917621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1537 403. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000651 -0.000002919 -0.000001908 2 9 0.000000487 -0.000002383 -0.000000112 3 9 -0.000000315 0.000001275 0.000000623 4 8 -0.000000343 0.000001331 0.000000618 5 7 0.000000076 -0.000001098 0.000003094 6 7 0.000000123 -0.000000160 -0.000001417 7 7 -0.000000476 -0.000000009 0.000003771 8 7 -0.000000123 -0.000001247 0.000005237 9 7 -0.000000554 0.000002766 -0.000001060 10 6 0.000000074 -0.000000033 0.000000354 11 6 0.000000156 -0.000000419 -0.000001593 12 6 0.000000196 -0.000001402 0.000001493 13 6 -0.000000135 0.000000337 0.000000370 14 6 -0.000000077 0.000001017 -0.000002769 15 6 0.000000394 -0.000001254 -0.000001785 16 6 0.000000222 -0.000000909 0.000000216 17 6 -0.000000493 0.000001906 0.000000569 18 6 0.000000351 -0.000000959 -0.000001644 19 6 -0.000000002 -0.000000579 0.000000114 20 6 -0.000000484 0.000002245 0.000000756 21 6 0.000000290 -0.000001933 0.000003962 22 6 0.000000801 -0.000002986 -0.000002048 23 6 -0.000000175 0.000001012 0.000000614 24 6 0.000000169 -0.000000341 -0.000001563 25 6 -0.000000207 0.000000238 0.000005458 26 6 0.000000272 -0.000001144 -0.000002054 27 6 -0.000000221 0.000001332 -0.000001050 28 6 0.000000119 -0.000000450 -0.000001665 29 6 -0.000000571 0.000002115 -0.000000983 30 6 -0.000000244 0.000001280 -0.000001315 31 6 -0.000000049 0.000002162 -0.000001376 32 1 0.000000390 -0.000001450 -0.000001929 33 1 0.000000181 -0.000001400 0.000001607 34 1 0.000000449 -0.000002586 0.000001029 35 1 -0.000000251 0.000002017 -0.000002410 36 1 -0.000000136 0.000001466 -0.000002691 37 1 0.000000129 0.000000677 -0.000004039 38 1 -0.000000419 0.000001569 0.000001871 39 1 -0.000000617 0.000002883 0.000000832 40 1 0.000000348 -0.000001583 0.000000098 41 1 -0.000000768 0.000003469 0.000000998 42 1 0.000000407 -0.000003125 0.000003481 43 1 0.000000911 -0.000003750 -0.000002077 44 1 -0.000000620 0.000001017 0.000006216 45 1 0.000000649 -0.000002401 -0.000002422 46 1 -0.000000305 0.000001979 -0.000000740 47 1 0.000000379 -0.000000998 -0.000002178 48 1 -0.000000640 0.000003422 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001711 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 0.000000074 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= -1.32D-11 DEPred=-7.06D-12 R= 1.87D+00 Trust test= 1.87D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00130 0.00256 0.00389 0.00462 0.00599 Eigenvalues --- 0.00791 0.00950 0.01247 0.01411 0.01468 Eigenvalues --- 0.01539 0.01818 0.01911 0.02090 0.02102 Eigenvalues --- 0.02148 0.02151 0.02180 0.02184 0.02188 Eigenvalues --- 0.02198 0.02204 0.02209 0.02216 0.02238 Eigenvalues --- 0.02262 0.02271 0.02281 0.02297 0.02323 Eigenvalues --- 0.02496 0.02506 0.02549 0.02819 0.04047 Eigenvalues --- 0.04883 0.05104 0.05345 0.05643 0.05683 Eigenvalues --- 0.05719 0.05808 0.06700 0.06894 0.06965 Eigenvalues --- 0.07735 0.08445 0.08644 0.09233 0.12403 Eigenvalues --- 0.14354 0.14950 0.15941 0.15961 0.15999 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16013 Eigenvalues --- 0.16025 0.16038 0.16136 0.16364 0.17170 Eigenvalues --- 0.17494 0.19353 0.20464 0.20820 0.22056 Eigenvalues --- 0.22490 0.22736 0.23378 0.23937 0.24075 Eigenvalues --- 0.24318 0.24572 0.24909 0.24940 0.24999 Eigenvalues --- 0.25399 0.25592 0.25971 0.26759 0.27700 Eigenvalues --- 0.28277 0.28823 0.29744 0.30858 0.31496 Eigenvalues --- 0.32586 0.33773 0.33908 0.34249 0.34552 Eigenvalues --- 0.34572 0.34589 0.34711 0.34914 0.35104 Eigenvalues --- 0.35473 0.35494 0.35529 0.35589 0.35648 Eigenvalues --- 0.35664 0.35719 0.35894 0.36118 0.36382 Eigenvalues --- 0.37254 0.39957 0.40534 0.41945 0.42605 Eigenvalues --- 0.42890 0.43379 0.44210 0.45774 0.45943 Eigenvalues --- 0.46728 0.46911 0.47252 0.47509 0.47639 Eigenvalues --- 0.47993 0.49162 0.49705 0.50280 0.52583 Eigenvalues --- 0.53007 0.53340 0.54786 0.56740 0.60651 Eigenvalues --- 0.65382 0.65842 1.30067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.38410022D-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= 1.30037040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 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0.00000 0.00000 0.00805 D104 -3.12059 -0.00000 0.00000 0.00001 0.00001 -3.12058 D105 3.13519 -0.00000 0.00000 -0.00001 -0.00001 3.13518 D106 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 0.00000 0.00000 -0.00001 -0.00001 3.12437 D112 -0.01067 0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000409 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-4.754292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757902 -1.550590 2.613063 2 9 0 -3.555495 -0.924451 1.740392 3 9 0 -6.938755 -0.986752 -1.491282 4 8 0 -0.783488 0.306898 -1.221775 5 7 0 -2.203909 2.004667 0.784522 6 7 0 1.569237 -1.036906 0.238649 7 7 0 -1.994771 2.742619 -0.325273 8 7 0 -3.829872 3.466279 0.764775 9 7 0 8.696917 0.780256 -1.731197 10 6 0 -1.506681 -0.179459 -0.116646 11 6 0 -0.867552 -1.537807 0.291032 12 6 0 -1.387844 0.834092 1.046990 13 6 0 -2.976271 -0.397507 -0.489791 14 6 0 -0.783505 -2.491134 -0.903674 15 6 0 0.498759 -1.349460 0.899624 16 6 0 -3.934636 -0.764423 0.453150 17 6 0 -3.420294 -0.237502 -1.803045 18 6 0 2.669153 -0.932622 1.066609 19 6 0 -5.270059 -0.968538 0.152891 20 6 0 -4.752052 -0.433294 -2.158114 21 6 0 -3.306750 2.438579 1.412935 22 6 0 2.416275 -1.173680 2.389634 23 6 0 -5.651823 -0.795544 -1.168929 24 6 0 3.973944 -0.574160 0.479417 25 6 0 -2.993614 3.608019 -0.292600 26 6 0 5.158125 -0.666453 1.223078 27 6 0 4.034336 -0.131968 -0.848449 28 6 0 6.375393 -0.316958 0.660534 29 6 0 5.247154 0.218536 -1.422375 30 6 0 6.421042 0.127711 -0.666427 31 6 0 7.681709 0.489154 -1.256135 32 1 0 -1.519445 -1.969363 1.057728 33 1 0 -0.343531 1.144340 1.131900 34 1 0 -1.718943 0.407380 1.993628 35 1 0 -0.125220 -2.073295 -1.666062 36 1 0 -1.773579 -2.651037 -1.336577 37 1 0 -0.383538 -3.455357 -0.583048 38 1 0 -1.026598 1.241738 -1.341685 39 1 0 -2.695086 0.039428 -2.559123 40 1 0 -5.980301 -1.249085 0.920384 41 1 0 -5.093624 -0.310100 -3.178644 42 1 0 -3.674812 1.985531 2.323012 43 1 0 3.095579 -1.143341 3.228597 44 1 0 -3.115163 4.364787 -1.054191 45 1 0 5.135388 -1.025022 2.246337 46 1 0 3.117483 -0.064728 -1.421966 47 1 0 7.289594 -0.391578 1.238407 48 1 0 5.290822 0.562917 -2.449503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445110 0.000000 3 F 8.740829 4.679108 0.000000 4 O 4.531239 4.239655 6.295512 0.000000 5 N 4.975514 3.364551 6.045382 2.987514 0.000000 6 N 2.561245 5.341419 8.682229 3.077980 4.877066 7 N 5.885803 4.488901 6.301648 2.864203 1.349057 8 N 7.045056 4.506175 5.880853 4.817522 2.186425 9 N 9.345234 12.848329 15.737030 9.505875 11.254156 10 C 3.802585 2.863781 5.661163 1.407430 2.463461 11 C 2.834448 3.114785 6.351363 2.387171 3.818181 12 C 3.569807 2.876107 6.369530 2.406340 1.450895 13 C 4.990126 2.363659 4.129343 2.416668 2.826811 14 C 3.953226 4.138782 6.363612 2.816056 5.007972 15 C 1.744558 4.162271 7.820780 2.981277 4.309040 16 C 5.225247 1.351425 3.585384 3.725968 3.282238 17 C 6.219609 3.611941 3.610837 2.754449 3.633513 18 C 2.535012 6.261014 9.942718 4.323637 5.696839 19 C 6.536631 2.337056 2.342687 4.862690 4.317428 20 C 7.373743 4.107473 2.352159 4.144167 4.593017 21 C 5.820239 3.388077 5.775710 4.225235 1.341433 22 C 1.715279 6.012127 10.129810 5.047065 5.833041 23 C 7.480517 3.588225 1.340397 4.991879 4.852347 24 C 3.981053 7.642330 11.096886 5.128691 6.701440 25 C 7.009137 4.999205 6.173565 4.079881 2.086759 26 C 4.698480 8.732775 12.401808 6.498268 7.843899 27 C 4.972884 8.058267 11.025090 4.852154 6.793195 28 C 6.073748 10.007881 13.503535 7.428449 8.888742 29 C 6.290306 9.423171 12.245565 6.034625 7.973644 30 C 6.755953 10.316545 13.431552 7.228124 8.945277 31 C 8.189649 11.715468 14.696651 8.467228 10.207178 32 H 2.789399 2.388173 6.068929 3.304410 4.041788 33 H 3.266443 3.868704 7.410777 2.536662 2.078903 34 H 3.217469 2.282723 6.429202 3.350222 2.061178 35 H 4.400458 4.968959 6.901839 2.509188 5.191924 36 H 4.818614 3.952729 5.428888 3.121352 5.134182 37 H 3.891806 4.676021 7.063269 3.836990 5.915730 38 H 5.159609 4.537278 6.319980 0.973348 2.547328 39 H 6.418940 4.489454 4.494670 2.348243 3.909396 40 H 6.954096 2.580210 2.608369 5.832391 4.986632 41 H 8.326046 5.190393 2.590282 4.773604 5.423586 42 H 5.677785 2.970130 5.834091 4.872686 2.128585 43 H 2.451422 6.819051 11.090070 6.079158 6.630840 44 H 7.964991 5.998302 6.591652 4.683082 3.127526 45 H 4.424148 8.706178 12.639469 6.988197 8.073487 46 H 4.904780 7.434263 10.098656 3.923743 6.121127 47 H 6.774657 10.869770 14.500047 8.468472 9.801765 48 H 7.116449 9.900748 12.364555 6.202428 8.289062 6 7 8 9 10 6 N 0.000000 7 N 5.225415 0.000000 8 N 7.050238 2.253771 0.000000 9 N 7.614867 10.960824 13.052396 0.000000 10 C 3.212899 2.969899 4.411975 10.375030 0.000000 11 C 2.488290 4.469061 5.834436 10.046985 1.555570 12 C 3.591431 2.427744 3.601604 10.460575 1.547727 13 C 4.647698 3.294056 4.151073 11.797946 1.531821 14 C 2.992503 5.403137 6.896002 10.063060 2.546809 15 C 1.296341 4.946026 6.476617 8.869425 2.534462 16 C 5.514787 4.082691 4.243457 12.911760 2.561604 17 C 5.450044 3.618985 4.525422 12.160090 2.551318 18 C 1.380655 6.098927 7.853582 6.862624 4.405104 19 C 6.840175 4.972810 4.702780 14.201566 3.854647 20 C 6.787305 4.587847 4.959876 13.510356 3.842454 21 C 6.101901 2.198886 1.322852 12.518931 3.526186 22 C 2.315797 6.493492 7.948820 7.761802 4.760200 23 C 7.360927 5.157945 5.022136 14.445956 4.320771 24 C 2.460634 6.875616 8.792390 5.387739 5.527054 25 C 6.532776 1.321996 1.355529 12.113394 4.072705 26 C 3.739847 8.073604 9.903212 4.831538 6.815546 27 C 2.842078 6.699783 8.797479 4.832293 5.589335 28 C 4.878058 8.966184 10.884447 3.509092 7.921490 29 C 4.226371 7.747265 9.885538 3.508812 6.890401 30 C 5.071046 8.819299 10.875459 2.595989 7.952698 31 C 6.474994 9.978921 12.060839 1.158047 9.282887 32 H 3.328712 4.933701 5.913552 10.941323 2.140812 33 H 3.035525 2.721110 4.204849 9.489972 2.159683 34 H 3.997254 3.302533 3.914456 11.068130 2.200612 35 H 2.751946 5.337224 7.093679 9.272383 2.809935 36 H 4.032515 5.492103 6.787162 11.025460 2.769145 37 H 3.215186 6.409168 7.848751 10.085302 3.494351 38 H 3.798425 2.055018 4.152602 9.742249 1.936750 39 H 5.212530 3.575999 4.907070 11.446047 2.725052 40 H 7.583225 5.776661 5.184902 15.052237 4.715167 41 H 7.523287 5.202280 5.604342 13.909097 4.717950 42 H 6.401542 3.226319 2.155171 13.074746 3.916619 43 H 3.358696 7.324093 8.676456 7.724944 5.770661 44 H 7.265901 2.101911 2.150991 12.362542 4.910843 45 H 4.092479 8.464482 10.136207 5.635982 7.100405 46 H 2.469785 5.934565 8.094170 5.651522 4.806237 47 H 5.842812 9.923090 11.779215 3.488883 8.902563 48 H 4.861665 7.895778 10.096937 3.487790 7.224915 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530145 0.000000 14 C 1.530758 3.902236 3.059869 0.000000 15 C 1.507536 2.889444 3.861674 2.489881 0.000000 16 C 3.167240 3.064972 1.393639 3.840850 4.494063 17 C 3.548583 3.660856 1.395490 3.583348 4.888747 18 C 3.670974 4.425030 5.880437 4.269873 2.216359 19 C 4.441307 4.372697 2.449608 4.854255 5.829406 20 C 4.723093 4.816312 2.436798 4.643026 6.144928 21 C 4.797916 2.527943 3.431175 6.002959 5.393943 22 C 3.914108 4.506125 6.162231 4.777044 2.434727 23 C 5.056846 5.074203 2.788950 5.161968 6.512711 24 C 4.940060 5.572619 7.019691 5.312348 3.585327 25 C 5.598240 3.473855 4.010415 6.515955 6.180183 26 C 6.159282 6.718062 8.317130 6.569284 4.720256 27 C 5.225257 5.824603 7.024796 5.364727 4.127754 28 C 7.354404 7.857615 9.422492 7.643533 5.971436 29 C 6.588638 7.106327 8.299033 6.631758 5.513398 30 C 7.537525 8.025800 9.413636 7.669428 6.301427 31 C 8.921444 9.363768 10.722219 8.981435 7.721565 32 H 1.095001 2.806563 2.643462 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189727 2.642431 34 H 2.721663 1.089878 2.897600 4.203664 3.033403 35 H 2.160560 4.172262 3.510038 1.090488 2.737888 36 H 2.170087 4.239848 2.691080 1.092347 3.443577 37 H 2.162241 4.697343 4.010164 1.092017 2.722420 38 H 3.227527 2.449989 2.685903 3.766335 3.750265 39 H 3.735095 3.917196 2.133568 3.577485 4.908420 40 H 5.159423 5.044434 3.426072 5.645934 6.479871 41 H 5.604070 5.735675 3.423559 5.339431 6.999092 42 H 4.942020 2.860816 3.752157 6.229903 5.528733 43 H 4.948869 5.363836 7.158914 5.825762 3.494292 44 H 6.457708 4.456950 4.797633 7.243130 7.037787 45 H 6.334150 6.888199 8.583658 6.863333 4.839134 46 H 4.580920 5.215514 6.173616 4.623178 3.728007 47 H 8.291586 8.765662 10.410316 8.612292 6.866422 48 H 7.060393 7.543446 8.550305 6.972393 6.151236 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634354 6.767530 0.000000 19 C 1.383897 2.789575 7.991699 0.000000 20 C 2.756178 1.392117 8.106939 2.428078 0.000000 21 C 3.402154 4.185311 6.869960 4.129254 4.805096 22 C 6.652183 7.247104 1.368375 8.007798 8.521450 23 C 2.362380 2.386050 8.617138 1.386679 1.385388 24 C 7.910912 7.745819 1.475049 9.258171 9.116985 25 C 4.534305 4.153497 7.384565 5.130842 4.785861 26 C 9.125826 9.106629 2.508049 10.487305 10.473702 27 C 8.099301 7.516242 2.484395 9.395440 8.888568 28 C 10.321818 10.101040 3.778909 11.674708 11.479475 29 C 9.422796 8.687781 3.763814 10.700579 10.047404 30 C 10.454158 9.913484 4.266660 11.770933 11.286181 31 C 11.808157 11.139192 5.704586 13.109481 12.500516 32 H 2.765962 3.846634 4.315004 3.985911 4.811538 33 H 4.123120 4.471002 3.659822 5.449164 5.722603 34 H 2.942022 4.210130 4.680850 4.229880 5.209938 35 H 4.551467 3.774442 4.071504 5.567624 4.933487 36 H 3.381213 2.958786 5.335365 4.156283 3.803237 37 H 4.574400 4.589648 4.290045 5.532085 5.540543 38 H 3.962676 2.851453 4.917956 5.012588 4.165489 39 H 3.355063 1.083638 6.547203 3.873177 2.148345 40 H 2.153590 3.872209 8.656476 1.082680 3.413394 41 H 3.839217 2.167389 8.869634 3.400558 1.083203 42 H 3.335587 4.693719 7.095073 3.997594 5.204964 43 H 7.567735 8.282184 2.213693 8.914843 9.544954 44 H 5.408550 4.672788 8.125186 5.877498 5.188414 45 H 9.249258 9.498282 2.735436 10.614095 10.840240 46 H 7.330622 6.551152 2.673433 8.581835 7.912480 47 H 11.257841 11.134445 4.655182 12.619671 12.511568 48 H 9.761983 8.771666 4.633878 10.984080 10.096369 21 22 23 24 25 21 C 0.000000 22 C 6.837790 0.000000 23 C 4.756568 8.826130 0.000000 24 C 7.934517 2.536668 9.768390 0.000000 25 C 2.091530 7.702333 5.217797 8.162934 0.000000 26 C 9.018391 3.022560 11.072188 1.401369 9.328411 27 C 8.100192 3.766758 9.714150 1.400860 7.980511 28 C 10.094701 4.404358 12.174970 2.421965 10.202559 29 C 9.280995 4.948086 10.948987 2.422033 8.981941 30 C 10.212433 5.203006 12.118539 2.791750 10.044304 31 C 11.474773 6.616754 13.395564 4.229692 11.163254 32 H 4.769757 4.230482 4.838637 5.697223 5.924842 33 H 3.245721 3.817282 6.102043 4.692501 3.888683 34 H 2.642746 4.444840 5.188096 5.972036 4.134697 35 H 6.321341 4.870028 5.694131 4.863499 6.510869 36 H 5.984532 5.798458 4.302527 6.375364 6.461746 37 H 6.875144 4.677804 5.930657 5.330833 7.535791 38 H 3.770870 5.622309 5.056983 5.623105 3.251003 39 H 4.680524 7.217190 3.372257 7.354262 4.238052 40 H 4.581412 8.524487 2.163060 9.986839 5.829502 41 H 5.641875 9.388827 2.141541 9.781202 5.300090 42 H 1.081185 6.861953 4.882274 8.273713 3.152448 43 H 7.557553 1.079923 9.796747 2.941680 8.488376 44 H 3.135873 8.551687 5.751246 8.774998 1.080506 45 H 9.163012 2.726941 11.317271 2.161998 9.694944 46 H 7.454796 4.031099 8.803343 2.146696 7.218729 47 H 10.969173 5.068159 13.169614 3.406309 11.139350 48 H 9.610140 5.890333 11.100756 3.406711 9.086075 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385765 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805502 6.152562 8.075684 7.531579 8.391767 33 H 5.792711 4.971565 6.892134 6.215883 7.072974 34 H 7.002923 6.439605 8.235295 7.760880 8.568165 35 H 6.183855 4.662525 7.124306 5.845877 6.978341 36 H 7.651074 6.349476 8.708738 7.585019 8.678845 37 H 6.461433 5.534705 7.555077 6.775445 7.690750 38 H 6.962040 5.267200 7.824824 6.357155 7.560712 39 H 8.745069 6.945566 9.631551 8.025176 9.310954 40 H 11.157760 10.230820 12.393528 11.562793 12.578030 41 H 11.162459 9.422377 12.094531 10.502173 11.793661 42 H 9.287823 8.600752 10.443750 9.836243 10.691796 43 H 2.916097 4.304236 4.246768 5.302408 5.276882 44 H 9.947192 8.448578 10.720526 9.341055 10.442336 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409335 2.156951 48 H 3.875153 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800995 0.000000 33 H 8.398598 3.329177 0.000000 34 H 9.946854 2.562150 1.782539 0.000000 35 H 8.226927 3.061649 4.269593 4.699684 0.000000 36 H 9.963420 2.502391 4.747979 4.521854 1.777480 37 H 9.003356 2.488094 4.909161 4.831491 1.774752 38 H 8.741184 4.038719 2.568013 3.507108 3.450673 39 H 10.467946 4.301045 4.513789 4.670737 3.444614 40 H 13.943070 4.520719 6.127511 4.696264 6.453758 41 H 12.943877 5.785738 6.577201 6.217367 5.484687 42 H 12.000833 4.678433 3.636452 2.534656 6.707188 43 H 6.618946 5.166569 4.632181 5.206679 5.932626 44 H 11.473175 6.864982 4.778307 5.186493 7.124818 45 H 4.587351 6.825787 5.997220 7.006960 6.639257 46 H 4.600700 5.592640 4.467963 5.939712 3.822178 47 H 2.674357 8.951045 7.786847 9.075375 8.139016 48 H 2.673183 8.068014 6.701524 8.300747 6.074282 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963799 4.801225 0.000000 39 H 3.095544 4.632672 2.389886 0.000000 40 H 4.975526 6.200944 5.988349 4.955792 0.000000 41 H 4.460481 6.230142 4.724756 2.501792 4.297665 42 H 6.205243 6.991490 4.582169 5.346252 4.212526 43 H 6.842709 5.654938 6.600638 8.272149 9.365395 44 H 7.148523 8.296891 3.768049 4.598914 6.604810 45 H 7.950787 6.661118 7.482123 9.248882 11.196736 46 H 5.533423 4.945432 4.345883 5.923675 9.468842 47 H 9.689004 8.460579 8.859099 10.691156 13.301374 48 H 7.840527 7.199204 6.449639 8.003798 11.902844 41 42 43 44 45 41 H 0.000000 42 H 6.127900 0.000000 43 H 10.431207 7.513197 0.000000 44 H 5.502924 4.168881 9.341043 0.000000 45 H 11.600612 9.310689 2.267080 10.393032 0.000000 46 H 8.400500 8.022698 4.774057 7.655177 4.295411 47 H 13.147664 11.271434 4.702740 11.667818 2.461255 48 H 10.446555 10.255892 6.322280 9.330686 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617389 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6624768993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= -0.000001 0.000005 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2337 1763. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000727 -0.000003616 -0.000002170 2 9 0.000000521 -0.000002459 -0.000000201 3 9 -0.000000361 0.000001285 0.000000610 4 8 -0.000000224 0.000001563 0.000000589 5 7 -0.000000359 -0.000001289 0.000002804 6 7 0.000000130 -0.000000274 -0.000001431 7 7 0.000000031 0.000000394 0.000004023 8 7 0.000000041 -0.000001180 0.000005361 9 7 -0.000000548 0.000002710 -0.000001098 10 6 0.000000026 0.000000119 0.000000349 11 6 0.000000232 -0.000000350 -0.000001422 12 6 0.000000356 -0.000001299 0.000001418 13 6 -0.000000226 0.000000339 0.000000248 14 6 -0.000000005 0.000000864 -0.000002754 15 6 0.000000349 -0.000000726 -0.000001614 16 6 0.000000214 -0.000000830 0.000000309 17 6 -0.000000476 0.000001931 0.000000597 18 6 0.000000342 -0.000001295 -0.000001781 19 6 0.000000017 -0.000000608 0.000000114 20 6 -0.000000559 0.000002236 0.000000745 21 6 0.000000298 -0.000001978 0.000004006 22 6 0.000000658 -0.000002416 -0.000001836 23 6 -0.000000097 0.000000955 0.000000609 24 6 0.000000138 -0.000000351 -0.000001591 25 6 -0.000000507 -0.000000195 0.000005249 26 6 0.000000460 -0.000001023 -0.000002049 27 6 -0.000000200 0.000001304 -0.000001156 28 6 0.000000040 -0.000000369 -0.000001842 29 6 -0.000000298 0.000002071 -0.000000781 30 6 -0.000000114 0.000001304 -0.000001455 31 6 -0.000000400 0.000002106 -0.000001171 32 1 0.000000400 -0.000001405 -0.000001835 33 1 0.000000225 -0.000001483 0.000001652 34 1 0.000000417 -0.000002636 0.000000992 35 1 -0.000000266 0.000002014 -0.000002371 36 1 -0.000000149 0.000001494 -0.000002708 37 1 0.000000074 0.000000652 -0.000004030 38 1 -0.000000499 0.000001561 0.000001911 39 1 -0.000000610 0.000002953 0.000000887 40 1 0.000000353 -0.000001612 0.000000107 41 1 -0.000000770 0.000003489 0.000000999 42 1 0.000000319 -0.000003165 0.000003421 43 1 0.000000894 -0.000003735 -0.000002066 44 1 -0.000000590 0.000001039 0.000006238 45 1 0.000000656 -0.000002375 -0.000002392 46 1 -0.000000328 0.000001933 -0.000000762 47 1 0.000000340 -0.000000994 -0.000002166 48 1 -0.000000671 0.000003350 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 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 0.000000287 RMS 0.000000075 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= 3.09D-11 DEPred=-4.75D-11 R=-6.50D-01 Trust test=-6.50D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00119 0.00260 0.00345 0.00458 0.00572 Eigenvalues --- 0.00773 0.00952 0.01258 0.01410 0.01477 Eigenvalues --- 0.01546 0.01817 0.01912 0.02090 0.02103 Eigenvalues --- 0.02148 0.02151 0.02181 0.02184 0.02188 Eigenvalues --- 0.02198 0.02209 0.02210 0.02216 0.02238 Eigenvalues --- 0.02264 0.02274 0.02282 0.02305 0.02402 Eigenvalues --- 0.02495 0.02535 0.02571 0.02822 0.04048 Eigenvalues --- 0.04887 0.05118 0.05349 0.05642 0.05686 Eigenvalues --- 0.05718 0.05812 0.06721 0.06964 0.07147 Eigenvalues --- 0.07784 0.08477 0.08665 0.09218 0.12423 Eigenvalues --- 0.14401 0.15024 0.15928 0.15949 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16018 0.16036 0.16106 0.16349 0.17177 Eigenvalues --- 0.17505 0.19578 0.20414 0.20838 0.22056 Eigenvalues --- 0.22480 0.22731 0.23382 0.23932 0.24089 Eigenvalues --- 0.24328 0.24536 0.24910 0.24968 0.25003 Eigenvalues --- 0.25393 0.25653 0.25982 0.26766 0.27692 Eigenvalues --- 0.28379 0.28884 0.29769 0.30859 0.31610 Eigenvalues --- 0.32591 0.33817 0.33922 0.34246 0.34557 Eigenvalues --- 0.34570 0.34591 0.34735 0.34918 0.35132 Eigenvalues --- 0.35475 0.35495 0.35551 0.35583 0.35646 Eigenvalues --- 0.35666 0.35729 0.35896 0.36118 0.36372 Eigenvalues --- 0.37348 0.39933 0.40594 0.41949 0.42597 Eigenvalues --- 0.42983 0.43474 0.44249 0.45844 0.46040 Eigenvalues --- 0.46759 0.46858 0.47310 0.47535 0.47641 Eigenvalues --- 0.48012 0.49231 0.49828 0.50351 0.52537 Eigenvalues --- 0.52978 0.53332 0.54798 0.56712 0.60659 Eigenvalues --- 0.65317 0.65551 1.29973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.24351216D-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: 0.54567 0.45433 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 -0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 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 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 0.00000 -0.00000 2.64408 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 0.00000 -0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 -0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 0.00000 -0.00000 1.92746 A22 1.89919 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 -0.00000 0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 -0.00000 0.00000 -0.00000 1.90304 A34 1.89916 0.00000 -0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 -0.00000 2.11381 A38 2.18059 -0.00000 -0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 -0.00000 0.00000 0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 -0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 0.00000 -0.00000 0.00000 0.00000 2.12465 A53 2.09167 0.00000 0.00000 -0.00000 0.00000 2.09167 A54 1.92504 -0.00000 -0.00000 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-3.13882 D115 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 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 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.077846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757906 -1.550591 2.613062 2 9 0 -3.555500 -0.924472 1.740383 3 9 0 -6.938748 -0.986759 -1.491305 4 8 0 -0.783487 0.306915 -1.221762 5 7 0 -2.203923 2.004665 0.784537 6 7 0 1.569239 -1.036899 0.238649 7 7 0 -1.994781 2.742625 -0.325252 8 7 0 -3.829883 3.466281 0.764798 9 7 0 8.696923 0.780227 -1.731214 10 6 0 -1.506683 -0.179452 -0.116640 11 6 0 -0.867550 -1.537800 0.291033 12 6 0 -1.387856 0.834092 1.047003 13 6 0 -2.976270 -0.397503 -0.489793 14 6 0 -0.783502 -2.491123 -0.903677 15 6 0 0.498761 -1.349453 0.899624 16 6 0 -3.934637 -0.764434 0.453141 17 6 0 -3.420289 -0.237487 -1.803047 18 6 0 2.669156 -0.932617 1.066608 19 6 0 -5.270057 -0.968553 0.152874 20 6 0 -4.752045 -0.433283 -2.158123 21 6 0 -3.306764 2.438575 1.412953 22 6 0 2.416278 -1.173676 2.389633 23 6 0 -5.651818 -0.795547 -1.168945 24 6 0 3.973947 -0.574160 0.479414 25 6 0 -2.993624 3.608026 -0.292575 26 6 0 5.158123 -0.666407 1.223089 27 6 0 4.034346 -0.132020 -0.848469 28 6 0 6.375391 -0.316920 0.660541 29 6 0 5.247165 0.218476 -1.422399 30 6 0 6.421047 0.127696 -0.666437 31 6 0 7.681714 0.489132 -1.256148 32 1 0 -1.519441 -1.969360 1.057728 33 1 0 -0.343544 1.144342 1.131923 34 1 0 -1.718961 0.407371 1.993635 35 1 0 -0.125218 -2.073280 -1.666063 36 1 0 -1.773576 -2.651026 -1.336580 37 1 0 -0.383534 -3.455347 -0.583055 38 1 0 -1.026600 1.241755 -1.341667 39 1 0 -2.695079 0.039455 -2.559119 40 1 0 -5.980301 -1.249110 0.920363 41 1 0 -5.093613 -0.310080 -3.178653 42 1 0 -3.674829 1.985522 2.323025 43 1 0 3.095583 -1.143343 3.228596 44 1 0 -3.115171 4.364798 -1.054162 45 1 0 5.135382 -1.024932 2.246363 46 1 0 3.117497 -0.064815 -1.421997 47 1 0 7.289588 -0.391505 1.238427 48 1 0 5.290837 0.562816 -2.449540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445117 0.000000 3 F 8.740836 4.679107 0.000000 4 O 4.531236 4.239655 6.295513 0.000000 5 N 4.975519 3.364558 6.045382 2.987513 0.000000 6 N 2.561245 5.341423 8.682228 3.077979 4.877075 7 N 5.885803 4.488907 6.301649 2.864201 1.349057 8 N 7.045062 4.506192 5.880867 4.817524 2.186425 9 N 9.345235 12.848340 15.737026 9.505878 11.254185 10 C 3.802586 2.863781 5.661164 1.407430 2.463460 11 C 2.834447 3.114781 6.351363 2.387172 3.818180 12 C 3.569811 2.876110 6.369529 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416668 2.826809 14 C 3.953225 4.138771 6.363605 2.816061 5.007971 15 C 1.744557 4.162273 7.820782 2.981274 4.309043 16 C 5.225253 1.351425 3.585384 3.725968 3.282241 17 C 6.219612 3.611942 3.610837 2.754450 3.633509 18 C 2.535012 6.261021 9.942719 4.323635 5.696849 19 C 6.536638 2.337056 2.342687 4.862691 4.317430 20 C 7.373747 4.107473 2.352159 4.144167 4.593013 21 C 5.820245 3.388092 5.775719 4.225237 1.341433 22 C 1.715280 6.012135 10.129814 5.047061 5.833048 23 C 7.480523 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642339 11.096886 5.128691 6.701457 25 C 7.009140 4.999216 6.173572 4.079881 2.086759 26 C 4.698480 8.732779 12.401808 6.498260 7.843895 27 C 4.972886 8.058281 11.025089 4.852166 6.793242 28 C 6.073748 10.007886 13.503534 7.428443 8.888744 29 C 6.290309 9.423186 12.245563 6.034636 7.973691 30 C 6.755954 10.316556 13.431550 7.228126 8.945303 31 C 8.189650 11.715480 14.696648 8.467231 10.207206 32 H 2.789398 2.388167 6.068934 3.304411 4.041785 33 H 3.266440 3.868705 7.410777 2.536665 2.078904 34 H 3.217480 2.282722 6.429197 3.350222 2.061178 35 H 4.400457 4.968950 6.901830 2.509193 5.191926 36 H 4.818613 3.952713 5.428879 3.121358 5.134179 37 H 3.891804 4.676009 7.063263 3.836995 5.915730 38 H 5.159607 4.537280 6.319981 0.973348 2.547325 39 H 6.418941 4.489454 4.494670 2.348243 3.909389 40 H 6.954103 2.580209 2.608369 5.832392 4.986635 41 H 8.326050 5.190393 2.590282 4.773604 5.423581 42 H 5.677795 2.970148 5.834101 4.872689 2.128586 43 H 2.451421 6.819061 11.090076 6.079154 6.630848 44 H 7.964992 5.998312 6.591661 4.683082 3.127525 45 H 4.424148 8.706179 12.639471 6.988184 8.073463 46 H 4.904783 7.434282 10.098656 3.923767 6.121197 47 H 6.774657 10.869773 14.500045 8.468462 9.801755 48 H 7.116452 9.900765 12.364552 6.202445 8.289126 6 7 8 9 10 6 N 0.000000 7 N 5.225421 0.000000 8 N 7.050247 2.253771 0.000000 9 N 7.614866 10.960852 13.052426 0.000000 10 C 3.212902 2.969898 4.411979 10.375037 0.000000 11 C 2.488290 4.469059 5.834440 10.046983 1.555570 12 C 3.591442 2.427744 3.601604 10.460600 1.547727 13 C 4.647700 3.294055 4.151081 11.797949 1.531821 14 C 2.992501 5.403137 6.896006 10.063051 2.546810 15 C 1.296341 4.946026 6.476621 8.869425 2.534463 16 C 5.514789 4.082694 4.243471 12.911765 2.561604 17 C 5.450043 3.618980 4.525427 12.160087 2.551318 18 C 1.380655 6.098934 7.853591 6.862624 4.405107 19 C 6.840176 4.972814 4.702797 14.201568 3.854647 20 C 6.787305 4.587844 4.959884 13.510351 3.842455 21 C 6.101911 2.198886 1.322852 12.518962 3.526190 22 C 2.315797 6.493494 7.948825 7.761804 4.760201 23 C 7.360926 5.157945 5.022150 14.445953 4.320771 24 C 2.460633 6.875629 8.792404 5.387740 5.527059 25 C 6.532782 1.321996 1.355529 12.113423 4.072706 26 C 3.739850 8.073593 9.903201 4.831538 6.815544 27 C 2.842074 6.699829 8.797528 4.832293 5.589349 28 C 4.878060 8.966181 10.884443 3.509093 7.921490 29 C 4.226368 7.747312 9.885589 3.508811 6.890414 30 C 5.071045 8.819321 10.875483 2.595989 7.952705 31 C 6.474994 9.978946 12.060867 1.158047 9.282894 32 H 3.328711 4.933698 5.913555 10.941321 2.140811 33 H 3.035539 2.721112 4.204846 9.490004 2.159684 34 H 3.997268 3.302533 3.914455 11.068159 2.200610 35 H 2.751944 5.337226 7.093685 9.272373 2.809936 36 H 4.032513 5.492102 6.787166 11.025451 2.769145 37 H 3.215184 6.409168 7.848755 10.085288 3.494352 38 H 3.798427 2.055015 4.152602 9.742261 1.936750 39 H 5.212528 3.575990 4.907070 11.446042 2.725052 40 H 7.583226 5.776666 5.184921 15.052241 4.715167 41 H 7.523285 5.202275 5.604348 13.909088 4.717950 42 H 6.401554 3.226319 2.155171 13.074778 3.916623 43 H 3.358696 7.324097 8.676463 7.724949 5.770662 44 H 7.265906 2.101911 2.150991 12.362569 4.910844 45 H 4.092486 8.464451 10.136173 5.635982 7.100398 46 H 2.469777 5.934641 8.094245 5.651522 4.806260 47 H 5.842815 9.923073 11.779196 3.488884 8.902559 48 H 4.861660 7.895847 10.097010 3.487790 7.224933 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059866 0.000000 15 C 1.507536 2.889448 3.861675 2.489880 0.000000 16 C 3.167238 3.064972 1.393639 3.840842 4.494065 17 C 3.548585 3.660854 1.395490 3.583349 4.888748 18 C 3.670975 4.425041 5.880440 4.269872 2.216359 19 C 4.441306 4.372697 2.449608 4.854246 5.829407 20 C 4.723095 4.816310 2.436798 4.643025 6.144929 21 C 4.797919 2.527943 3.431182 6.002962 5.393949 22 C 3.914108 4.506132 6.162233 4.777044 2.434727 23 C 5.056846 5.074202 2.788950 5.161962 6.512712 24 C 4.940059 5.572635 7.019693 5.312344 3.585327 25 C 5.598242 3.473855 4.010419 6.515957 6.180185 26 C 6.159286 6.718061 8.317129 6.569295 4.720258 27 C 5.225253 5.824642 7.024804 5.364705 4.127751 28 C 7.354406 7.857620 9.422491 7.643539 5.971438 29 C 6.588634 7.106365 8.299041 6.631737 5.513395 30 C 7.537524 8.025823 9.413640 7.669421 6.301427 31 C 8.921443 9.363792 10.722223 8.981427 7.721565 32 H 1.095001 2.806559 2.643465 2.158924 2.117173 33 H 2.859295 1.092727 3.455213 4.189730 2.642433 34 H 2.721662 1.089878 2.897596 4.203661 3.033411 35 H 2.160560 4.172265 3.510034 1.090488 2.737887 36 H 2.170087 4.239846 2.691076 1.092347 3.443577 37 H 2.162241 4.697344 4.010161 1.092017 2.722420 38 H 3.227527 2.449988 2.685903 3.766339 3.750263 39 H 3.735098 3.917193 2.133568 3.577491 4.908420 40 H 5.159420 5.044435 3.426072 5.645922 6.479872 41 H 5.604072 5.735673 3.423559 5.339432 6.999093 42 H 4.942024 2.860816 3.752164 6.229906 5.528741 43 H 4.948869 5.363844 7.158917 5.825761 3.494292 44 H 6.457710 4.456950 4.797637 7.243134 7.037787 45 H 6.334158 6.888183 8.583655 6.863356 4.839140 46 H 4.580913 5.215573 6.173629 4.623139 3.728002 47 H 8.291590 8.765658 10.410314 8.612304 6.866424 48 H 7.060387 7.543496 8.550315 6.972361 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634358 6.767530 0.000000 19 C 1.383897 2.789575 7.991703 0.000000 20 C 2.756178 1.392117 8.106939 2.428078 0.000000 21 C 3.402165 4.185314 6.869972 4.129266 4.805101 22 C 6.652188 7.247105 1.368375 8.007804 8.521451 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910916 7.745819 1.475049 9.258174 9.116984 25 C 4.534313 4.153497 7.384572 5.130852 4.785863 26 C 9.125827 9.106626 2.508050 10.487307 10.473700 27 C 8.099310 7.516244 2.484395 9.395445 8.888567 28 C 10.321820 10.101036 3.778909 11.674709 11.479471 29 C 9.422805 8.687782 3.763815 10.700584 10.047402 30 C 10.454164 9.913483 4.266661 11.770937 11.286178 31 C 11.808163 11.139190 5.704586 13.109484 12.500511 32 H 2.765962 3.846640 4.315004 3.985912 4.811544 33 H 4.123120 4.471002 3.659835 5.449164 5.722603 34 H 2.942018 4.210125 4.680867 4.229876 5.209933 35 H 4.551459 3.774440 4.071502 5.567615 4.933482 36 H 3.381201 2.958788 5.335364 4.156269 3.803235 37 H 4.574391 4.589650 4.290042 5.532075 5.540542 38 H 3.962677 2.851452 4.917957 5.012589 4.165489 39 H 3.355063 1.083638 6.547201 3.873177 2.148345 40 H 2.153589 3.872209 8.656481 1.082680 3.413394 41 H 3.839217 2.167389 8.869633 3.400558 1.083203 42 H 3.335599 4.693722 7.095087 3.997607 5.204969 43 H 7.567742 8.282186 2.213693 8.914850 9.544957 44 H 5.408558 4.672789 8.125191 5.877508 5.188417 45 H 9.249257 9.498279 2.735437 10.614097 10.840239 46 H 7.330635 6.551158 2.673434 8.581843 7.912480 47 H 11.257841 11.134440 4.655182 12.619671 12.511564 48 H 9.761994 8.771668 4.633878 10.984086 10.096367 21 22 23 24 25 21 C 0.000000 22 C 6.837798 0.000000 23 C 4.756577 8.826134 0.000000 24 C 7.934534 2.536669 9.768390 0.000000 25 C 2.091530 7.702335 5.217803 8.162947 0.000000 26 C 9.018386 3.022558 11.072188 1.401369 9.328398 27 C 8.100240 3.766762 9.714151 1.400860 7.980559 28 C 10.094702 4.404357 12.174969 2.421965 10.202553 29 C 9.281043 4.948089 10.948987 2.422034 8.981991 30 C 10.212459 5.203009 12.118538 2.791751 10.044327 31 C 11.474802 6.616756 13.395562 4.229693 11.163280 32 H 4.769759 4.230481 4.838641 5.697223 5.924843 33 H 3.245718 3.817285 6.102044 4.692521 3.888683 34 H 2.642745 4.444854 5.188091 5.972058 4.134696 35 H 6.321346 4.870027 5.694123 4.863495 6.510872 36 H 5.984533 5.798457 4.302518 6.375361 6.461748 37 H 6.875146 4.677803 5.930651 5.330827 7.535793 38 H 3.770870 5.622306 5.056983 5.623109 3.251002 39 H 4.680522 7.217188 3.372257 7.354258 4.238048 40 H 4.581426 8.524493 2.163060 9.986843 5.829513 41 H 5.641877 9.388828 2.141541 9.781199 5.300090 42 H 1.081185 6.861964 4.882283 8.273732 3.152447 43 H 7.557562 1.079923 9.796752 2.941683 8.488380 44 H 3.135873 8.551687 5.751254 8.775008 1.080506 45 H 9.162985 2.726935 11.317272 2.161998 9.694909 46 H 7.454866 4.031105 8.803345 2.146696 7.218806 47 H 10.969161 5.068157 13.169612 3.406309 11.139330 48 H 9.610206 5.890338 11.100755 3.406711 9.086149 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805505 6.152557 8.075686 7.531574 8.391766 33 H 5.792709 4.971617 6.892140 6.215933 7.073002 34 H 7.002930 6.439646 8.235307 7.760920 8.568193 35 H 6.183865 4.662501 7.124311 5.845854 6.978333 36 H 7.651083 6.349456 8.708743 7.584999 8.678838 37 H 6.461448 5.534673 7.555086 6.775414 7.690739 38 H 6.962030 5.267226 7.824818 6.357180 7.560721 39 H 8.745063 6.945566 9.631545 8.025174 9.310950 40 H 11.157763 10.230826 12.393531 11.562799 12.578034 41 H 11.162456 9.422372 12.094525 10.502166 11.793654 42 H 9.287822 8.600798 10.443755 9.836291 10.691824 43 H 2.916093 4.304244 4.246766 5.302415 5.276887 44 H 9.947176 8.448626 10.720517 9.341106 10.442357 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800993 0.000000 33 H 8.398629 3.329171 0.000000 34 H 9.946882 2.562144 1.782539 0.000000 35 H 8.226917 3.061649 4.269600 4.699685 0.000000 36 H 9.963411 2.502392 4.747981 4.521848 1.777480 37 H 9.003343 2.488094 4.909164 4.831489 1.774752 38 H 8.741195 4.038719 2.568016 3.507108 3.450678 39 H 10.467941 4.301051 4.513788 4.670732 3.444617 40 H 13.943075 4.520718 6.127511 4.696260 6.453747 41 H 12.943870 5.785745 6.577201 6.217361 5.484684 42 H 12.000864 4.678436 3.636449 2.534655 6.707193 43 H 6.618950 5.166568 4.632185 5.206695 5.932624 44 H 11.473200 6.864983 4.778307 5.186492 7.124823 45 H 4.587350 6.825795 5.997197 7.006953 6.639279 46 H 4.600700 5.592631 4.468040 5.939767 3.822133 47 H 2.674357 8.951049 7.786840 9.075379 8.139028 48 H 2.673183 8.068007 6.701590 8.300797 6.074248 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963804 4.801229 0.000000 39 H 3.095554 4.632679 2.389883 0.000000 40 H 4.975509 6.200931 5.988351 4.955792 0.000000 41 H 4.460483 6.230144 4.724755 2.501792 4.297665 42 H 6.205244 6.991493 4.582169 5.346253 4.212542 43 H 6.842708 5.654936 6.600636 8.272148 9.365404 44 H 7.148526 8.296894 3.768048 4.598910 6.604823 45 H 7.950809 6.661153 7.482103 9.248876 11.196738 46 H 5.533388 4.945377 4.345931 5.923678 9.468851 47 H 9.689016 8.460598 8.859086 10.691149 13.301376 48 H 7.840497 7.199158 6.449678 8.003797 11.902851 41 42 43 44 45 41 H 0.000000 42 H 6.127903 0.000000 43 H 10.431208 7.513210 0.000000 44 H 5.502925 4.168881 9.341044 0.000000 45 H 11.600611 9.310668 2.267065 10.392993 0.000000 46 H 8.400496 8.022765 4.774068 7.655255 4.295411 47 H 13.147658 11.271426 4.702735 11.667793 2.461254 48 H 10.446548 10.255956 6.322290 9.330762 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617388 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6614901056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1284 585. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000771 -0.000003065 -0.000002036 2 9 0.000000478 -0.000002420 -0.000000196 3 9 -0.000000352 0.000001270 0.000000608 4 8 -0.000000298 0.000001435 0.000000681 5 7 0.000000042 -0.000001183 0.000003234 6 7 0.000000151 -0.000000115 -0.000001585 7 7 -0.000000263 0.000000219 0.000003959 8 7 -0.000000077 -0.000001355 0.000005205 9 7 -0.000000506 0.000002746 -0.000001100 10 6 -0.000000110 -0.000000035 0.000000219 11 6 0.000000173 -0.000000415 -0.000001542 12 6 0.000000247 -0.000001421 0.000001476 13 6 -0.000000183 0.000000328 0.000000345 14 6 -0.000000042 0.000001006 -0.000002730 15 6 0.000000281 -0.000001200 -0.000001618 16 6 0.000000256 -0.000000839 0.000000077 17 6 -0.000000332 0.000001916 0.000000817 18 6 0.000000343 -0.000001109 -0.000001642 19 6 0.000000191 -0.000000613 0.000000338 20 6 -0.000000492 0.000002278 0.000000702 21 6 0.000000176 -0.000001963 0.000003871 22 6 0.000000673 -0.000002828 -0.000001944 23 6 -0.000000264 0.000000975 0.000000533 24 6 0.000000136 -0.000000288 -0.000001605 25 6 -0.000000416 0.000000259 0.000005325 26 6 0.000000369 -0.000001129 -0.000002006 27 6 -0.000000185 0.000001326 -0.000001052 28 6 0.000000195 -0.000000361 -0.000001837 29 6 -0.000000423 0.000002119 -0.000000957 30 6 -0.000000266 0.000001241 -0.000001285 31 6 -0.000000231 0.000002124 -0.000001260 32 1 0.000000428 -0.000001394 -0.000001920 33 1 0.000000198 -0.000001451 0.000001592 34 1 0.000000471 -0.000002581 0.000001032 35 1 -0.000000259 0.000002006 -0.000002402 36 1 -0.000000123 0.000001479 -0.000002698 37 1 0.000000111 0.000000648 -0.000004021 38 1 -0.000000446 0.000001529 0.000001867 39 1 -0.000000651 0.000002912 0.000000818 40 1 0.000000296 -0.000001601 0.000000062 41 1 -0.000000783 0.000003481 0.000000981 42 1 0.000000438 -0.000003142 0.000003431 43 1 0.000000883 -0.000003751 -0.000002066 44 1 -0.000000580 0.000001017 0.000006222 45 1 0.000000638 -0.000002403 -0.000002424 46 1 -0.000000357 0.000001965 -0.000000748 47 1 0.000000340 -0.000001004 -0.000002204 48 1 -0.000000647 0.000003386 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001710 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 0.000000032 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= -4.27D-11 DEPred=-3.08D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00255 0.00370 0.00476 0.00559 Eigenvalues --- 0.00778 0.00952 0.01252 0.01414 0.01481 Eigenvalues --- 0.01542 0.01816 0.01925 0.02090 0.02103 Eigenvalues --- 0.02148 0.02152 0.02181 0.02184 0.02188 Eigenvalues --- 0.02198 0.02206 0.02209 0.02215 0.02239 Eigenvalues --- 0.02264 0.02273 0.02282 0.02303 0.02419 Eigenvalues --- 0.02499 0.02510 0.02578 0.02824 0.04048 Eigenvalues --- 0.04882 0.05131 0.05348 0.05641 0.05688 Eigenvalues --- 0.05718 0.05820 0.06703 0.06925 0.07055 Eigenvalues --- 0.07777 0.08452 0.08658 0.09238 0.12433 Eigenvalues --- 0.14324 0.14968 0.15934 0.15946 0.15992 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16020 0.16033 0.16109 0.16341 0.17208 Eigenvalues --- 0.17468 0.19511 0.20444 0.20709 0.22058 Eigenvalues --- 0.22477 0.22733 0.23365 0.23920 0.24088 Eigenvalues --- 0.24302 0.24501 0.24909 0.24975 0.25008 Eigenvalues --- 0.25382 0.25642 0.25975 0.26764 0.27719 Eigenvalues --- 0.28315 0.28852 0.29732 0.30909 0.31530 Eigenvalues --- 0.32572 0.33753 0.33907 0.34236 0.34552 Eigenvalues --- 0.34565 0.34599 0.34708 0.34918 0.35103 Eigenvalues --- 0.35475 0.35496 0.35542 0.35579 0.35644 Eigenvalues --- 0.35656 0.35724 0.35896 0.36117 0.36373 Eigenvalues --- 0.37264 0.39939 0.40589 0.41942 0.42562 Eigenvalues --- 0.42886 0.43389 0.44174 0.45829 0.45968 Eigenvalues --- 0.46738 0.46896 0.47295 0.47521 0.47646 Eigenvalues --- 0.47996 0.49211 0.49677 0.50268 0.52556 Eigenvalues --- 0.52971 0.53332 0.54808 0.56702 0.60559 Eigenvalues --- 0.65222 0.65518 1.29954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.14226522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66575 0.33425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 -0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 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0.00000 -0.00000 -0.00000 2.04778 R32 2.58585 -0.00000 -0.00000 0.00000 -0.00000 2.58585 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 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 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 -0.00000 0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.842882D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550583 2.613068 2 9 0 -3.555504 -0.924475 1.740381 3 9 0 -6.938742 -0.986763 -1.491316 4 8 0 -0.783483 0.306920 -1.221754 5 7 0 -2.203929 2.004668 0.784540 6 7 0 1.569240 -1.036894 0.238653 7 7 0 -1.994780 2.742631 -0.325246 8 7 0 -3.829900 3.466271 0.764784 9 7 0 8.696923 0.780214 -1.731227 10 6 0 -1.506682 -0.179448 -0.116635 11 6 0 -0.867549 -1.537795 0.291041 12 6 0 -1.387861 0.834096 1.047009 13 6 0 -2.976268 -0.397502 -0.489792 14 6 0 -0.783501 -2.491122 -0.903666 15 6 0 0.498763 -1.349446 0.899631 16 6 0 -3.934637 -0.764435 0.453139 17 6 0 -3.420284 -0.237484 -1.803046 18 6 0 2.669158 -0.932613 1.066611 19 6 0 -5.270056 -0.968557 0.152868 20 6 0 -4.752038 -0.433282 -2.158127 21 6 0 -3.306781 2.438568 1.412942 22 6 0 2.416283 -1.173670 2.389636 23 6 0 -5.651813 -0.795550 -1.168952 24 6 0 3.973949 -0.574159 0.479414 25 6 0 -2.993630 3.608024 -0.292579 26 6 0 5.158129 -0.666423 1.223081 27 6 0 4.034343 -0.132004 -0.848465 28 6 0 6.375396 -0.316940 0.660530 29 6 0 5.247162 0.218489 -1.422397 30 6 0 6.421048 0.127691 -0.666443 31 6 0 7.681715 0.489122 -1.256158 32 1 0 -1.519439 -1.969353 1.057738 33 1 0 -0.343550 1.144348 1.131933 34 1 0 -1.718968 0.407375 1.993640 35 1 0 -0.125217 -2.073281 -1.666053 36 1 0 -1.773575 -2.651026 -1.336568 37 1 0 -0.383533 -3.455345 -0.583041 38 1 0 -1.026597 1.241760 -1.341660 39 1 0 -2.695072 0.039460 -2.559116 40 1 0 -5.980301 -1.249117 0.920354 41 1 0 -5.093604 -0.310078 -3.178658 42 1 0 -3.674854 1.985510 2.323010 43 1 0 3.095589 -1.143337 3.228598 44 1 0 -3.115173 4.364798 -1.054166 45 1 0 5.135391 -1.024961 2.246351 46 1 0 3.117492 -0.064785 -1.421987 47 1 0 7.289596 -0.391539 1.238409 48 1 0 5.290831 0.562840 -2.449535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531233 4.239655 6.295513 0.000000 5 N 4.975522 3.364560 6.045381 2.987512 0.000000 6 N 2.561245 5.341425 8.682226 3.077975 4.877078 7 N 5.885803 4.488913 6.301656 2.864202 1.349057 8 N 7.045068 4.506188 5.880850 4.817518 2.186425 9 N 9.345235 12.848345 15.737019 9.505876 11.254196 10 C 3.802587 2.863781 5.661164 1.407430 2.463459 11 C 2.834447 3.114779 6.351363 2.387172 3.818180 12 C 3.569814 2.876111 6.369529 2.406340 1.450895 13 C 4.990133 2.363659 4.129343 2.416668 2.826809 14 C 3.953223 4.138764 6.363601 2.816064 5.007971 15 C 1.744557 4.162276 7.820783 2.981271 4.309045 16 C 5.225259 1.351425 3.585384 3.725968 3.282242 17 C 6.219614 3.611941 3.610837 2.754450 3.633506 18 C 2.535012 6.261026 9.942719 4.323632 5.696856 19 C 6.536644 2.337056 2.342687 4.862691 4.317431 20 C 7.373751 4.107473 2.352159 4.144167 4.593011 21 C 5.820253 3.388087 5.775703 4.225231 1.341433 22 C 1.715280 6.012143 10.129818 5.047058 5.833055 23 C 7.480529 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642344 11.096884 5.128687 6.701464 25 C 7.009142 4.999218 6.173569 4.079878 2.086759 26 C 4.698481 8.732788 12.401808 6.498259 7.843911 27 C 4.972885 8.058282 11.025084 4.852160 6.793240 28 C 6.073749 10.007894 13.503532 7.428442 8.888761 29 C 6.290308 9.423187 12.245556 6.034630 7.973692 30 C 6.755954 10.316561 13.431545 7.228123 8.945312 31 C 8.189650 11.715485 14.696642 8.467229 10.207217 32 H 2.789398 2.388164 6.068937 3.304412 4.041782 33 H 3.266440 3.868706 7.410777 2.536665 2.078904 34 H 3.217487 2.282723 6.429197 3.350222 2.061178 35 H 4.400455 4.968945 6.901824 2.509197 5.191928 36 H 4.818612 3.952703 5.428873 3.121363 5.134178 37 H 3.891801 4.676001 7.063258 3.836997 5.915729 38 H 5.159605 4.537281 6.319982 0.973348 2.547325 39 H 6.418942 4.489453 4.494671 2.348243 3.909386 40 H 6.954111 2.580209 2.608369 5.832392 4.986637 41 H 8.326053 5.190393 2.590282 4.773604 5.423578 42 H 5.677807 2.970137 5.834077 4.872683 2.128585 43 H 2.451421 6.819070 11.090081 6.079151 6.630856 44 H 7.964993 5.998316 6.591660 4.683079 3.127525 45 H 4.424148 8.706190 12.639473 6.988185 8.073485 46 H 4.904782 7.434279 10.098648 3.923757 6.121186 47 H 6.774657 10.869783 14.500044 8.468463 9.801776 48 H 7.116451 9.900765 12.364542 6.202438 8.289121 6 7 8 9 10 6 N 0.000000 7 N 5.225421 0.000000 8 N 7.050249 2.253771 0.000000 9 N 7.614865 10.960856 13.052443 0.000000 10 C 3.212902 2.969900 4.411973 10.375038 0.000000 11 C 2.488290 4.469061 5.834435 10.046982 1.555570 12 C 3.591446 2.427744 3.601604 10.460610 1.547727 13 C 4.647698 3.294060 4.151070 11.797948 1.531821 14 C 2.992501 5.403141 6.895998 10.063047 2.546810 15 C 1.296341 4.946026 6.476622 8.869424 2.534463 16 C 5.514789 4.082700 4.243461 12.911766 2.561604 17 C 5.450040 3.618984 4.525410 12.160081 2.551318 18 C 1.380655 6.098934 7.853600 6.862624 4.405108 19 C 6.840175 4.972820 4.702784 14.201567 3.854647 20 C 6.787302 4.587849 4.959865 13.510343 3.842455 21 C 6.101915 2.198886 1.322852 12.518980 3.526184 22 C 2.315797 6.493494 7.948836 7.761804 4.760202 23 C 7.360924 5.157951 5.022133 14.445948 4.320771 24 C 2.460633 6.875630 8.792415 5.387739 5.527060 25 C 6.532783 1.321996 1.355529 12.113432 4.072704 26 C 3.739849 8.073603 9.903224 4.831538 6.815548 27 C 2.842074 6.699822 8.797527 4.832293 5.589347 28 C 4.878059 8.966191 10.884467 3.509093 7.921493 29 C 4.226368 7.747307 9.885591 3.508812 6.890413 30 C 5.071045 8.819324 10.875498 2.595989 7.952706 31 C 6.474993 9.978950 12.060883 1.158047 9.282895 32 H 3.328711 4.933699 5.913548 10.941321 2.140811 33 H 3.035544 2.721110 4.204849 9.490017 2.159684 34 H 3.997275 3.302533 3.914456 11.068172 2.200611 35 H 2.751943 5.337231 7.093678 9.272369 2.809937 36 H 4.032513 5.492107 6.787154 11.025447 2.769145 37 H 3.215184 6.409171 7.848747 10.085284 3.494352 38 H 3.798423 2.055016 4.152597 9.742260 1.936750 39 H 5.212524 3.575992 4.907053 11.446033 2.725052 40 H 7.583227 5.776673 5.184911 15.052241 4.715167 41 H 7.523281 5.202279 5.604327 13.909077 4.717950 42 H 6.401561 3.226319 2.155171 13.074801 3.916615 43 H 3.358696 7.324097 8.676477 7.724950 5.770664 44 H 7.265905 2.101911 2.150991 12.362575 4.910843 45 H 4.092484 8.464466 10.136205 5.635982 7.100403 46 H 2.469779 5.934623 8.094231 5.651522 4.806255 47 H 5.842813 9.923088 11.779228 3.488884 8.902564 48 H 4.861661 7.895835 10.097004 3.487790 7.224930 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059864 0.000000 15 C 1.507536 2.889450 3.861675 2.489880 0.000000 16 C 3.167237 3.064972 1.393639 3.840836 4.494066 17 C 3.548586 3.660853 1.395490 3.583349 4.888747 18 C 3.670974 4.425048 5.880440 4.269870 2.216359 19 C 4.441305 4.372698 2.449608 4.854240 5.829409 20 C 4.723095 4.816310 2.436798 4.643024 6.144929 21 C 4.797914 2.527943 3.431170 6.002954 5.393950 22 C 3.914108 4.506138 6.162236 4.777042 2.434727 23 C 5.056846 5.074202 2.788950 5.161958 6.512713 24 C 4.940059 5.572643 7.019693 5.312343 3.585327 25 C 5.598240 3.473855 4.010416 6.515955 6.180184 26 C 6.159284 6.718075 8.317131 6.569287 4.720257 27 C 5.225253 5.824643 7.024800 5.364709 4.127752 28 C 7.354405 7.857634 9.422493 7.643532 5.971437 29 C 6.588634 7.106368 8.299037 6.631739 5.513396 30 C 7.537524 8.025832 9.413638 7.669418 6.301427 31 C 8.921442 9.363802 10.722221 8.981424 7.721564 32 H 1.095001 2.806555 2.643467 2.158924 2.117173 33 H 2.859294 1.092727 3.455213 4.189732 2.642435 34 H 2.721662 1.089878 2.897596 4.203661 3.033415 35 H 2.160560 4.172267 3.510031 1.090488 2.737887 36 H 2.170087 4.239845 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722420 38 H 3.227528 2.449988 2.685903 3.766343 3.750260 39 H 3.735100 3.917191 2.133568 3.577494 4.908419 40 H 5.159419 5.044435 3.426072 5.645915 6.479874 41 H 5.604073 5.735672 3.423559 5.339432 6.999092 42 H 4.942017 2.860816 3.752148 6.229894 5.528744 43 H 4.948869 5.363850 7.158921 5.825759 3.494292 44 H 6.457708 4.456949 4.797636 7.243133 7.037786 45 H 6.334155 6.888202 8.583659 6.863345 4.839138 46 H 4.580914 5.215566 6.173622 4.623149 3.728003 47 H 8.291588 8.765676 10.410316 8.612295 6.866423 48 H 7.060388 7.543495 8.550309 6.972367 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634361 6.767528 0.000000 19 C 1.383897 2.789575 7.991705 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402155 4.185298 6.869983 4.129253 4.805084 22 C 6.652194 7.247106 1.368375 8.007809 8.521453 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910918 7.745815 1.475049 9.258175 9.116980 25 C 4.534313 4.153490 7.384575 5.130851 4.785857 26 C 9.125832 9.106624 2.508050 10.487310 10.473697 27 C 8.099308 7.516237 2.484395 9.395442 8.888559 28 C 10.321824 10.101033 3.778909 11.674712 11.479467 29 C 9.422803 8.687775 3.763815 10.700580 10.047394 30 C 10.454165 9.913477 4.266661 11.770936 11.286171 31 C 11.808164 11.139184 5.704586 13.109483 12.500504 32 H 2.765963 3.846644 4.315004 3.985914 4.811549 33 H 4.123120 4.471002 3.659842 5.449164 5.722603 34 H 2.942018 4.210124 4.680877 4.229876 5.209932 35 H 4.551454 3.774438 4.071500 5.567608 4.933478 36 H 3.381193 2.958789 5.335362 4.156261 3.803234 37 H 4.574385 4.589651 4.290040 5.532069 5.540541 38 H 3.962678 2.851452 4.917954 5.012590 4.165489 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656484 1.082680 3.413394 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335581 4.693703 7.095102 3.997586 5.204946 43 H 7.567749 8.282187 2.213693 8.914857 9.544959 44 H 5.408560 4.672785 8.125192 5.877510 5.188413 45 H 9.249264 9.498279 2.735437 10.614102 10.840238 46 H 7.330630 6.551148 2.673433 8.581838 7.912471 47 H 11.257847 11.134438 4.655182 12.619675 12.511561 48 H 9.761990 8.771658 4.633878 10.984080 10.096356 21 22 23 24 25 21 C 0.000000 22 C 6.837811 0.000000 23 C 4.756561 8.826137 0.000000 24 C 7.934547 2.536669 9.768389 0.000000 25 C 2.091530 7.702339 5.217800 8.162951 0.000000 26 C 9.018410 3.022560 11.072188 1.401369 9.328413 27 C 8.100242 3.766761 9.714146 1.400860 7.980553 28 C 10.094727 4.404358 12.174968 2.421965 10.202569 29 C 9.281048 4.948089 10.948981 2.422033 8.981987 30 C 10.212475 5.203009 12.118534 2.791751 10.044334 31 C 11.474819 6.616756 13.395557 4.229693 11.163288 32 H 4.769751 4.230481 4.838644 5.697222 5.924840 33 H 3.245722 3.817290 6.102043 4.692531 3.888683 34 H 2.642746 4.444865 5.188091 5.972068 4.134697 35 H 6.321340 4.870024 5.694117 4.863492 6.510871 36 H 5.984521 5.798456 4.302513 6.375359 6.461745 37 H 6.875139 4.677800 5.930647 5.330825 7.535791 38 H 3.770865 5.622303 5.056984 5.623107 3.250999 39 H 4.680508 7.217187 3.372257 7.354253 4.238039 40 H 4.581416 8.524500 2.163060 9.986846 5.829514 41 H 5.641860 9.388828 2.141541 9.781193 5.300082 42 H 1.081185 6.861982 4.882260 8.273749 3.152447 43 H 7.557578 1.079923 9.796757 2.941682 8.488386 44 H 3.135873 8.551690 5.751253 8.775010 1.080506 45 H 9.163016 2.726938 11.317274 2.161998 9.694931 46 H 7.454857 4.031103 8.803338 2.146696 7.218788 47 H 10.969192 5.068159 13.169612 3.406309 11.139352 48 H 9.610204 5.890337 11.100747 3.406711 9.086137 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805503 6.152557 8.075684 7.531575 8.391765 33 H 5.792726 4.971620 6.892157 6.215938 7.073014 34 H 7.002947 6.439650 8.235324 7.760926 8.568205 35 H 6.183857 4.662505 7.124304 5.845856 6.978329 36 H 7.651077 6.349459 8.708737 7.585001 8.678835 37 H 6.461437 5.534679 7.555076 6.775419 7.690736 38 H 6.962032 5.267218 7.824821 6.357174 7.560719 39 H 8.745059 6.945557 9.631539 8.025165 9.310942 40 H 11.157768 10.230824 12.393536 11.562798 12.578036 41 H 11.162451 9.422363 12.094519 10.502156 11.793645 42 H 9.287850 8.600804 10.443785 9.836300 10.691844 43 H 2.916096 4.304242 4.246768 5.302414 5.276886 44 H 9.947188 8.448617 10.720530 9.341098 10.442361 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398641 3.329167 0.000000 34 H 9.946895 2.562140 1.782539 0.000000 35 H 8.226914 3.061649 4.269605 4.699686 0.000000 36 H 9.963408 2.502392 4.747982 4.521845 1.777479 37 H 9.003340 2.488094 4.909165 4.831488 1.774752 38 H 8.741194 4.038719 2.568015 3.507107 3.450683 39 H 10.467932 4.301056 4.513787 4.670731 3.444618 40 H 13.943076 4.520720 6.127512 4.696261 6.453740 41 H 12.943859 5.785750 6.577200 6.217360 5.484681 42 H 12.000886 4.678425 3.636454 2.534656 6.707184 43 H 6.618951 5.166568 4.632190 5.206706 5.932622 44 H 11.473205 6.864981 4.778307 5.186492 7.124822 45 H 4.587350 6.825792 5.997218 7.006974 6.639268 46 H 4.600700 5.592633 4.468033 5.939764 3.822144 47 H 2.674357 8.951047 7.786861 9.075399 8.139018 48 H 2.673183 8.068008 6.701590 8.300799 6.074254 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963809 4.801231 0.000000 39 H 3.095560 4.632683 2.389882 0.000000 40 H 4.975499 6.200924 5.988352 4.955792 0.000000 41 H 4.460484 6.230144 4.724755 2.501792 4.297665 42 H 6.205226 6.991482 4.582164 5.346235 4.212522 43 H 6.842706 5.654932 6.600633 8.272146 9.365413 44 H 7.148525 8.296893 3.768046 4.598903 6.604826 45 H 7.950799 6.661136 7.482108 9.248873 11.196746 46 H 5.533396 4.945392 4.345916 5.923667 9.468846 47 H 9.689007 8.460585 8.859091 10.691144 13.301382 48 H 7.840502 7.199168 6.449668 8.003786 11.902847 41 42 43 44 45 41 H 0.000000 42 H 6.127880 0.000000 43 H 10.431209 7.513232 0.000000 44 H 5.502919 4.168881 9.341048 0.000000 45 H 11.600608 9.310704 2.267071 10.393013 0.000000 46 H 8.400486 8.022759 4.774065 7.655234 4.295411 47 H 13.147652 11.271463 4.702738 11.667813 2.461254 48 H 10.446535 10.255958 6.322287 9.330747 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617388 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6615861831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3373 2812. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000708 -0.000003089 -0.000001936 2 9 0.000000515 -0.000002414 -0.000000046 3 9 -0.000000236 0.000001286 0.000000637 4 8 -0.000000348 0.000001367 0.000000671 5 7 0.000000027 -0.000001047 0.000003046 6 7 0.000000029 -0.000000241 -0.000001472 7 7 -0.000000312 0.000000173 0.000003855 8 7 -0.000000122 -0.000001296 0.000005337 9 7 -0.000000534 0.000002736 -0.000001085 10 6 0.000000087 -0.000000002 0.000000274 11 6 0.000000164 -0.000000386 -0.000001598 12 6 0.000000206 -0.000001407 0.000001495 13 6 -0.000000025 0.000000371 0.000000371 14 6 -0.000000037 0.000001001 -0.000002752 15 6 0.000000492 -0.000001119 -0.000001792 16 6 0.000000102 -0.000000930 0.000000193 17 6 -0.000000545 0.000001941 0.000000508 18 6 0.000000268 -0.000001037 -0.000001725 19 6 0.000000003 -0.000000607 0.000000106 20 6 -0.000000510 0.000002248 0.000000813 21 6 0.000000159 -0.000001972 0.000003960 22 6 0.000000730 -0.000002878 -0.000001893 23 6 -0.000000207 0.000000994 0.000000570 24 6 0.000000224 -0.000000321 -0.000001548 25 6 -0.000000202 0.000000078 0.000005344 26 6 0.000000364 -0.000001122 -0.000001995 27 6 -0.000000214 0.000001345 -0.000001136 28 6 0.000000133 -0.000000332 -0.000001893 29 6 -0.000000303 0.000002075 -0.000000898 30 6 -0.000000116 0.000001308 -0.000001387 31 6 -0.000000396 0.000002080 -0.000001195 32 1 0.000000370 -0.000001434 -0.000001908 33 1 0.000000173 -0.000001415 0.000001587 34 1 0.000000447 -0.000002609 0.000001047 35 1 -0.000000257 0.000002020 -0.000002395 36 1 -0.000000147 0.000001467 -0.000002698 37 1 0.000000119 0.000000678 -0.000004034 38 1 -0.000000427 0.000001562 0.000001886 39 1 -0.000000630 0.000002907 0.000000840 40 1 0.000000353 -0.000001599 0.000000075 41 1 -0.000000762 0.000003487 0.000001013 42 1 0.000000404 -0.000003143 0.000003451 43 1 0.000000910 -0.000003731 -0.000002055 44 1 -0.000000609 0.000001044 0.000006213 45 1 0.000000622 -0.000002358 -0.000002406 46 1 -0.000000349 0.000001934 -0.000000749 47 1 0.000000339 -0.000000970 -0.000002167 48 1 -0.000000661 0.000003359 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001709 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 0.000000037 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= -2.05D-11 DEPred=-6.84D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00118 0.00269 0.00365 0.00463 0.00548 Eigenvalues --- 0.00777 0.00951 0.01283 0.01415 0.01480 Eigenvalues --- 0.01544 0.01816 0.01923 0.02089 0.02103 Eigenvalues --- 0.02148 0.02152 0.02182 0.02185 0.02189 Eigenvalues --- 0.02198 0.02207 0.02209 0.02215 0.02238 Eigenvalues --- 0.02264 0.02274 0.02282 0.02304 0.02380 Eigenvalues --- 0.02492 0.02515 0.02574 0.02823 0.04046 Eigenvalues --- 0.04883 0.05112 0.05350 0.05642 0.05682 Eigenvalues --- 0.05720 0.05810 0.06717 0.06988 0.07072 Eigenvalues --- 0.07789 0.08481 0.08655 0.09234 0.12439 Eigenvalues --- 0.14387 0.14954 0.15920 0.15950 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16021 0.16037 0.16095 0.16322 0.17202 Eigenvalues --- 0.17525 0.19556 0.20423 0.20616 0.22065 Eigenvalues --- 0.22471 0.22735 0.23359 0.23900 0.24083 Eigenvalues --- 0.24320 0.24550 0.24910 0.24948 0.25002 Eigenvalues --- 0.25403 0.25655 0.25980 0.26838 0.27726 Eigenvalues --- 0.28317 0.28879 0.29749 0.30908 0.31540 Eigenvalues --- 0.32591 0.33756 0.33911 0.34232 0.34556 Eigenvalues --- 0.34565 0.34602 0.34746 0.34921 0.35133 Eigenvalues --- 0.35476 0.35496 0.35554 0.35575 0.35644 Eigenvalues --- 0.35659 0.35734 0.35897 0.36118 0.36371 Eigenvalues --- 0.37337 0.39890 0.40787 0.41944 0.42566 Eigenvalues --- 0.42951 0.43362 0.44302 0.45858 0.46022 Eigenvalues --- 0.46749 0.46844 0.47304 0.47518 0.47649 Eigenvalues --- 0.48007 0.49268 0.49723 0.50320 0.52530 Eigenvalues --- 0.52963 0.53303 0.54816 0.56678 0.60585 Eigenvalues --- 0.65041 0.65604 1.29898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.57719841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17945927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 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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 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 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 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 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-0.00000 -3.13348 D102 0.02108 -0.00000 0.00000 -0.00001 -0.00001 0.02107 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 -0.00000 0.00000 -0.00001 -0.00001 -3.12059 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 0.00001 0.00001 3.12438 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000372 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.273729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757908 -1.550586 2.613060 2 9 0 -3.555506 -0.924494 1.740371 3 9 0 -6.938738 -0.986749 -1.491334 4 8 0 -0.783481 0.306939 -1.221744 5 7 0 -2.203934 2.004661 0.784568 6 7 0 1.569242 -1.036896 0.238647 7 7 0 -1.994785 2.742637 -0.325209 8 7 0 -3.829912 3.466256 0.764824 9 7 0 8.696928 0.780188 -1.731238 10 6 0 -1.506682 -0.179443 -0.116632 11 6 0 -0.867548 -1.537794 0.291030 12 6 0 -1.387863 0.834087 1.047024 13 6 0 -2.976267 -0.397494 -0.489795 14 6 0 -0.783498 -2.491108 -0.903687 15 6 0 0.498764 -1.349449 0.899622 16 6 0 -3.934638 -0.764440 0.453129 17 6 0 -3.420280 -0.237461 -1.803049 18 6 0 2.669159 -0.932613 1.066606 19 6 0 -5.270056 -0.968559 0.152854 20 6 0 -4.752034 -0.433256 -2.158134 21 6 0 -3.306790 2.438548 1.412972 22 6 0 2.416280 -1.173671 2.389631 23 6 0 -5.651810 -0.795537 -1.168965 24 6 0 3.973950 -0.574160 0.479410 25 6 0 -2.993638 3.608026 -0.292535 26 6 0 5.158117 -0.666324 1.223110 27 6 0 4.034359 -0.132111 -0.848503 28 6 0 6.375386 -0.316847 0.660557 29 6 0 5.247179 0.218375 -1.422438 30 6 0 6.421051 0.127676 -0.666451 31 6 0 7.681719 0.489102 -1.256168 32 1 0 -1.519438 -1.969360 1.057722 33 1 0 -0.343553 1.144341 1.131950 34 1 0 -1.718970 0.407355 1.993650 35 1 0 -0.125216 -2.073258 -1.666071 36 1 0 -1.773572 -2.651010 -1.336590 37 1 0 -0.383527 -3.455333 -0.583071 38 1 0 -1.026597 1.241779 -1.341641 39 1 0 -2.695068 0.039493 -2.559114 40 1 0 -5.980302 -1.249130 0.920334 41 1 0 -5.093597 -0.310040 -3.178664 42 1 0 -3.674863 1.985478 2.323033 43 1 0 3.095584 -1.143344 3.228595 44 1 0 -3.115183 4.364808 -1.054113 45 1 0 5.135370 -1.024773 2.246411 46 1 0 3.117518 -0.064968 -1.422050 47 1 0 7.289574 -0.391367 1.238463 48 1 0 5.290859 0.562643 -2.449603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445123 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531225 4.239655 6.295513 0.000000 5 N 4.975507 3.364559 6.045380 2.987513 0.000000 6 N 2.561245 5.341428 8.682227 3.077976 4.877084 7 N 5.885788 4.488911 6.301653 2.864203 1.349057 8 N 7.045053 4.506182 5.880841 4.817518 2.186425 9 N 9.345238 12.848353 15.737016 9.505878 11.254217 10 C 3.802580 2.863781 5.661163 1.407430 2.463459 11 C 2.834448 3.114779 6.351363 2.387172 3.818179 12 C 3.569800 2.876111 6.369530 2.406340 1.450895 13 C 4.990129 2.363659 4.129343 2.416668 2.826808 14 C 3.953229 4.138762 6.363600 2.816066 5.007972 15 C 1.744557 4.162277 7.820783 2.981269 4.309045 16 C 5.225257 1.351425 3.585383 3.725968 3.282241 17 C 6.219611 3.611942 3.610836 2.754450 3.633506 18 C 2.535012 6.261029 9.942719 4.323628 5.696855 19 C 6.536644 2.337056 2.342687 4.862691 4.317430 20 C 7.373749 4.107473 2.352158 4.144167 4.593011 21 C 5.820238 3.388082 5.775698 4.225231 1.341433 22 C 1.715279 6.012143 10.129817 5.047050 5.833044 23 C 7.480528 3.588225 1.340397 4.991880 4.852345 24 C 3.981055 7.642347 11.096883 5.128685 6.701469 25 C 7.009127 4.999214 6.173563 4.079878 2.086759 26 C 4.698480 8.732780 12.401805 6.498242 7.843869 27 C 4.972889 8.058300 11.025085 4.852181 6.793307 28 C 6.073749 10.007889 13.503528 7.428428 8.888729 29 C 6.290312 9.423205 12.245556 6.034649 7.973756 30 C 6.755957 10.316567 13.431543 7.228124 8.945328 31 C 8.189652 11.715491 14.696639 8.467230 10.207236 32 H 2.789400 2.388164 6.068939 3.304411 4.041780 33 H 3.266425 3.868707 7.410777 2.536662 2.078904 34 H 3.217472 2.282726 6.429200 3.350221 2.061179 35 H 4.400460 4.968943 6.901820 2.509198 5.191928 36 H 4.818616 3.952701 5.428872 3.121367 5.134179 37 H 3.891811 4.676001 7.063259 3.836998 5.915729 38 H 5.159594 4.537280 6.319980 0.973348 2.547326 39 H 6.418938 4.489454 4.494670 2.348243 3.909386 40 H 6.954112 2.580210 2.608368 5.832392 4.986636 41 H 8.326051 5.190393 2.590282 4.773604 5.423578 42 H 5.677792 2.970131 5.834073 4.872682 2.128585 43 H 2.451420 6.819069 11.090079 6.079143 6.630844 44 H 7.964978 5.998311 6.591653 4.683080 3.127525 45 H 4.424147 8.706173 12.639472 6.988158 8.073403 46 H 4.904787 7.434309 10.098652 3.923804 6.121305 47 H 6.774656 10.869771 14.500039 8.468440 9.801718 48 H 7.116455 9.900790 12.364543 6.202470 8.289222 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050255 2.253771 0.000000 9 N 7.614864 10.960878 13.052471 0.000000 10 C 3.212904 2.969900 4.411971 10.375043 0.000000 11 C 2.488290 4.469061 5.834432 10.046980 1.555570 12 C 3.591451 2.427744 3.601604 10.460624 1.547727 13 C 4.647700 3.294059 4.151065 11.797949 1.531821 14 C 2.992498 5.403142 6.895995 10.063036 2.546811 15 C 1.296341 4.946025 6.476621 8.869424 2.534462 16 C 5.514791 4.082699 4.243455 12.911769 2.561604 17 C 5.450041 3.618983 4.525405 12.160078 2.551318 18 C 1.380655 6.098933 7.853600 6.862625 4.405107 19 C 6.840177 4.972819 4.702777 14.201569 3.854647 20 C 6.787302 4.587847 4.959858 13.510339 3.842455 21 C 6.101921 2.198886 1.322851 12.519004 3.526182 22 C 2.315797 6.493483 7.948826 7.761808 4.760197 23 C 7.360925 5.157949 5.022125 14.445946 4.320771 24 C 2.460633 6.875635 8.792422 5.387740 5.527061 25 C 6.532788 1.321996 1.355529 12.113459 4.072702 26 C 3.739856 8.073557 9.903177 4.831538 6.815535 27 C 2.842066 6.699895 8.797604 4.832293 5.589367 28 C 4.878063 8.966155 10.884431 3.509093 7.921483 29 C 4.226362 7.747378 9.885668 3.508812 6.890431 30 C 5.071044 8.819341 10.875519 2.595989 7.952709 31 C 6.474992 9.978970 12.060908 1.158047 9.282899 32 H 3.328711 4.933697 5.913543 10.941319 2.140811 33 H 3.035551 2.721108 4.204850 9.490035 2.159683 34 H 3.997278 3.302533 3.914456 11.068185 2.200611 35 H 2.751942 5.337232 7.093676 9.272358 2.809937 36 H 4.032511 5.492109 6.787151 11.025437 2.769146 37 H 3.215178 6.409172 7.848744 10.085267 3.494352 38 H 3.798427 2.055018 4.152597 9.742269 1.936750 39 H 5.212525 3.575992 4.907049 11.446029 2.725052 40 H 7.583228 5.776671 5.184904 15.052244 4.715167 41 H 7.523281 5.202277 5.604321 13.909070 4.717950 42 H 6.401565 3.226319 2.155171 13.074825 3.916613 43 H 3.358696 7.324085 8.676466 7.724958 5.770659 44 H 7.265911 2.101911 2.150991 12.362603 4.910842 45 H 4.092497 8.464379 10.136109 5.635980 7.100381 46 H 2.469761 5.934758 8.094365 5.651522 4.806293 47 H 5.842820 9.923023 11.779158 3.488884 8.902546 48 H 4.861651 7.895951 10.097127 3.487790 7.224958 11 12 13 14 15 11 C 0.000000 12 C 2.543241 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889450 3.861675 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840835 4.494067 17 C 3.548587 3.660853 1.395491 3.583350 4.888747 18 C 3.670975 4.425047 5.880439 4.269871 2.216360 19 C 4.441305 4.372698 2.449608 4.854239 5.829410 20 C 4.723096 4.816310 2.436798 4.643024 6.144929 21 C 4.797911 2.527942 3.431166 6.002951 5.393950 22 C 3.914108 4.506129 6.162232 4.777045 2.434727 23 C 5.056846 5.074202 2.788950 5.161957 6.512713 24 C 4.940059 5.572647 7.019693 5.312340 3.585327 25 C 5.598238 3.473855 4.010412 6.515955 6.180184 26 C 6.159292 6.718043 8.317122 6.569314 4.720263 27 C 5.225244 5.824694 7.024812 5.364668 4.127747 28 C 7.354410 7.857610 9.422485 7.643552 5.971441 29 C 6.588626 7.106415 8.299048 6.631702 5.513392 30 C 7.537522 8.025844 9.413640 7.669410 6.301427 31 C 8.921440 9.363815 10.722223 8.981414 7.721564 32 H 1.095001 2.806553 2.643468 2.158924 2.117174 33 H 2.859294 1.092727 3.455212 4.189732 2.642435 34 H 2.721661 1.089878 2.897599 4.203660 3.033414 35 H 2.160560 4.172268 3.510029 1.090488 2.737888 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697343 4.010160 1.092017 2.722419 38 H 3.227528 2.449989 2.685902 3.766344 3.750260 39 H 3.735101 3.917192 2.133568 3.577496 4.908419 40 H 5.159419 5.044436 3.426073 5.645913 6.479876 41 H 5.604074 5.735672 3.423559 5.339432 6.999092 42 H 4.942014 2.860816 3.752145 6.229890 5.528743 43 H 4.948868 5.363840 7.158917 5.825761 3.494291 44 H 6.457707 4.456949 4.797632 7.243132 7.037785 45 H 6.334171 6.888139 8.583644 6.863399 4.839150 46 H 4.580897 5.215658 6.173645 4.623071 3.727993 47 H 8.291597 8.765633 10.410303 8.612329 6.866429 48 H 7.060374 7.543568 8.550327 6.972307 6.151226 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634362 6.767527 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402150 4.185295 6.869983 4.129248 4.805079 22 C 6.652192 7.247102 1.368375 8.007809 8.521450 23 C 2.362380 2.386050 8.617139 1.386679 1.385388 24 C 7.910920 7.745813 1.475049 9.258177 9.116978 25 C 4.534309 4.153486 7.384574 5.130846 4.785852 26 C 9.125825 9.106616 2.508051 10.487306 10.473692 27 C 8.099321 7.516243 2.484396 9.395451 8.888562 28 C 10.321819 10.101026 3.778910 11.674707 11.479461 29 C 9.422815 8.687779 3.763815 10.700588 10.047395 30 C 10.454168 9.913475 4.266662 11.770938 11.286168 31 C 11.808167 11.139182 5.704587 13.109485 12.500500 32 H 2.765963 3.846645 4.315005 3.985915 4.811551 33 H 4.123121 4.471000 3.659841 5.449165 5.722601 34 H 2.942022 4.210127 4.680875 4.229880 5.209935 35 H 4.551451 3.774435 4.071501 5.567605 4.933475 36 H 3.381190 2.958792 5.335363 4.156258 3.803236 37 H 4.574385 4.589653 4.290040 5.532069 5.540543 38 H 3.962677 2.851450 4.917951 5.012589 4.165487 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153590 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335577 4.693700 7.095102 3.997581 5.204943 43 H 7.567747 8.282182 2.213694 8.914856 9.544956 44 H 5.408555 4.672780 8.125191 5.877504 5.188407 45 H 9.249252 9.498269 2.735439 10.614095 10.840233 46 H 7.330652 6.551162 2.673433 8.581853 7.912478 47 H 11.257836 11.134427 4.655183 12.619667 12.511553 48 H 9.762008 8.771667 4.633878 10.984092 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837801 0.000000 23 C 4.756556 8.826136 0.000000 24 C 7.934553 2.536670 9.768388 0.000000 25 C 2.091530 7.702328 5.217794 8.162957 0.000000 26 C 9.018367 3.022555 11.072184 1.401369 9.328364 27 C 8.100311 3.766768 9.714150 1.400860 7.980631 28 C 10.094695 4.404357 12.174963 2.421965 10.202530 29 C 9.281116 4.948096 10.948984 2.422034 8.982065 30 C 10.212494 5.203012 12.118533 2.791752 10.044353 31 C 11.474842 6.616760 13.395556 4.229693 11.163312 32 H 4.769746 4.230482 4.838646 5.697222 5.924837 33 H 3.245723 3.817279 6.102043 4.692536 3.888683 34 H 2.642746 4.444855 5.188094 5.972071 4.134697 35 H 6.321338 4.870028 5.694114 4.863491 6.510871 36 H 5.984518 5.798458 4.302512 6.375357 6.461745 37 H 6.875136 4.677805 5.930648 5.330819 7.535790 38 H 3.770866 5.622294 5.056982 5.623107 3.251000 39 H 4.680506 7.217182 3.372257 7.354250 4.238036 40 H 4.581411 8.524501 2.163060 9.986848 5.829509 41 H 5.641856 9.388825 2.141541 9.781190 5.300077 42 H 1.081185 6.861974 4.882256 8.273756 3.152448 43 H 7.557568 1.079923 9.796755 2.941686 8.488374 44 H 3.135873 8.551678 5.751246 8.775016 1.080506 45 H 9.162930 2.726927 11.317270 2.161999 9.694836 46 H 7.454977 4.031113 8.803347 2.146695 7.218928 47 H 10.969130 5.068154 13.169605 3.406309 11.139280 48 H 9.610311 5.890346 11.100752 3.406712 9.086264 26 27 28 29 30 26 C 0.000000 27 C 2.416567 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805513 6.152548 8.075691 7.531566 8.391765 33 H 5.792685 4.971684 6.892128 6.215996 7.073029 34 H 7.002917 6.439694 8.235302 7.760967 8.568215 35 H 6.183885 4.662460 7.124324 5.845816 6.978321 36 H 7.651102 6.349422 8.708756 7.584965 8.678827 37 H 6.461477 5.534617 7.555105 6.775362 7.690722 38 H 6.962004 5.267261 7.824798 6.357213 7.560726 39 H 8.745051 6.945562 9.631531 8.025168 9.310939 40 H 11.157765 10.230834 12.393533 11.562807 12.578039 41 H 11.162446 9.422362 12.094513 10.502153 11.793640 42 H 9.287810 8.600868 10.443755 9.836363 10.691863 43 H 2.916087 4.304256 4.246765 5.302429 5.276895 44 H 9.947137 8.448698 10.720489 9.341182 10.442381 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398658 3.329166 0.000000 34 H 9.946907 2.562137 1.782539 0.000000 35 H 8.226904 3.061650 4.269606 4.699686 0.000000 36 H 9.963398 2.502392 4.747982 4.521845 1.777480 37 H 9.003323 2.488095 4.909165 4.831487 1.774752 38 H 8.741202 4.038718 2.568014 3.507108 3.450683 39 H 10.467928 4.301058 4.513786 4.670733 3.444617 40 H 13.943079 4.520721 6.127513 4.696265 6.453737 41 H 12.943853 5.785752 6.577198 6.217363 5.484678 42 H 12.000907 4.678419 3.636456 2.534656 6.707181 43 H 6.618959 5.166567 4.632179 5.206696 5.932625 44 H 11.473231 6.864978 4.778306 5.186493 7.124822 45 H 4.587349 6.825811 5.997139 7.006914 6.639321 46 H 4.600700 5.592615 4.468150 5.939841 3.822055 47 H 2.674357 8.951058 7.786808 9.075359 8.139053 48 H 2.673183 8.067994 6.701679 8.300862 6.074189 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801232 0.000000 39 H 3.095566 4.632685 2.389880 0.000000 40 H 4.975496 6.200924 5.988351 4.955792 0.000000 41 H 4.460487 6.230147 4.724753 2.501791 4.297665 42 H 6.205222 6.991478 4.582164 5.346234 4.212517 43 H 6.842708 5.654937 6.600624 8.272141 9.365413 44 H 7.148526 8.296893 3.768046 4.598899 6.604820 45 H 7.950850 6.661217 7.482059 9.248864 11.196739 46 H 5.533325 4.945279 4.346004 5.923680 9.468862 47 H 9.689041 8.460637 8.859053 10.691132 13.301376 48 H 7.840444 7.199079 6.449734 8.003793 11.902860 41 42 43 44 45 41 H 0.000000 42 H 6.127877 0.000000 43 H 10.431206 7.513223 0.000000 44 H 5.502913 4.168881 9.341035 0.000000 45 H 11.600605 9.310622 2.267040 10.392914 0.000000 46 H 8.400487 8.022869 4.774084 7.655381 4.295411 47 H 13.147645 11.271405 4.702728 11.667737 2.461252 48 H 10.446533 10.256056 6.322306 9.330884 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598212 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6617242825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3684. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3684. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1537 403. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000681 -0.000003240 -0.000002009 2 9 0.000000458 -0.000002426 -0.000000174 3 9 -0.000000406 0.000001259 0.000000589 4 8 -0.000000347 0.000001359 0.000000582 5 7 -0.000000143 -0.000001236 0.000003089 6 7 0.000000109 -0.000000364 -0.000001428 7 7 -0.000000205 0.000000211 0.000003937 8 7 -0.000000035 -0.000001210 0.000005222 9 7 -0.000000527 0.000002726 -0.000001094 10 6 0.000000110 -0.000000023 0.000000378 11 6 0.000000188 -0.000000486 -0.000001510 12 6 0.000000257 -0.000001292 0.000001437 13 6 -0.000000266 0.000000313 0.000000304 14 6 -0.000000078 0.000001010 -0.000002758 15 6 0.000000361 -0.000000857 -0.000001740 16 6 0.000000335 -0.000000852 0.000000227 17 6 -0.000000427 0.000001934 0.000000685 18 6 0.000000258 -0.000001096 -0.000001696 19 6 -0.000000003 -0.000000597 0.000000113 20 6 -0.000000511 0.000002247 0.000000721 21 6 0.000000355 -0.000001969 0.000003898 22 6 0.000000762 -0.000002697 -0.000001882 23 6 -0.000000104 0.000000997 0.000000649 24 6 0.000000196 -0.000000373 -0.000001585 25 6 -0.000000467 0.000000130 0.000005384 26 6 0.000000431 -0.000001080 -0.000002010 27 6 -0.000000209 0.000001354 -0.000001169 28 6 0.000000120 -0.000000400 -0.000001873 29 6 -0.000000389 0.000002101 -0.000000847 30 6 -0.000000153 0.000001270 -0.000001332 31 6 -0.000000318 0.000002139 -0.000001244 32 1 0.000000423 -0.000001491 -0.000001932 33 1 0.000000187 -0.000001395 0.000001657 34 1 0.000000415 -0.000002592 0.000000991 35 1 -0.000000257 0.000002015 -0.000002405 36 1 -0.000000134 0.000001481 -0.000002697 37 1 0.000000114 0.000000677 -0.000004049 38 1 -0.000000397 0.000001569 0.000001895 39 1 -0.000000619 0.000002902 0.000000857 40 1 0.000000357 -0.000001605 0.000000118 41 1 -0.000000778 0.000003485 0.000000993 42 1 0.000000363 -0.000003143 0.000003429 43 1 0.000000931 -0.000003721 -0.000002096 44 1 -0.000000603 0.000001015 0.000006237 45 1 0.000000623 -0.000002425 -0.000002403 46 1 -0.000000327 0.000001980 -0.000000737 47 1 0.000000335 -0.000001007 -0.000002179 48 1 -0.000000669 0.000003400 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000042 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 DE= 3.96D-11 DEPred=-2.27D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00126 0.00268 0.00354 0.00463 0.00557 Eigenvalues --- 0.00778 0.00953 0.01267 0.01421 0.01485 Eigenvalues --- 0.01548 0.01816 0.01925 0.02089 0.02102 Eigenvalues --- 0.02148 0.02152 0.02183 0.02186 0.02189 Eigenvalues --- 0.02198 0.02207 0.02209 0.02215 0.02239 Eigenvalues --- 0.02263 0.02273 0.02282 0.02304 0.02371 Eigenvalues --- 0.02489 0.02513 0.02577 0.02822 0.04044 Eigenvalues --- 0.04885 0.05118 0.05347 0.05642 0.05683 Eigenvalues --- 0.05720 0.05813 0.06711 0.06953 0.07054 Eigenvalues --- 0.07785 0.08454 0.08683 0.09240 0.12452 Eigenvalues --- 0.14362 0.14993 0.15943 0.15952 0.15981 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16026 0.16039 0.16105 0.16313 0.17208 Eigenvalues --- 0.17488 0.19522 0.20460 0.20851 0.22069 Eigenvalues --- 0.22478 0.22737 0.23336 0.23870 0.24083 Eigenvalues --- 0.24285 0.24532 0.24909 0.24952 0.24999 Eigenvalues --- 0.25394 0.25668 0.25976 0.26846 0.27722 Eigenvalues --- 0.28335 0.28923 0.29761 0.30893 0.31550 Eigenvalues --- 0.32621 0.33773 0.33913 0.34208 0.34557 Eigenvalues --- 0.34568 0.34602 0.34764 0.34922 0.35110 Eigenvalues --- 0.35476 0.35497 0.35558 0.35572 0.35639 Eigenvalues --- 0.35661 0.35727 0.35899 0.36120 0.36368 Eigenvalues --- 0.37279 0.39863 0.40672 0.41941 0.42536 Eigenvalues --- 0.42918 0.43440 0.44235 0.45867 0.45984 Eigenvalues --- 0.46738 0.46831 0.47292 0.47514 0.47649 Eigenvalues --- 0.48002 0.49267 0.49564 0.50262 0.52528 Eigenvalues --- 0.52953 0.53284 0.54820 0.56683 0.60515 Eigenvalues --- 0.64828 0.65578 1.29860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.24312167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51779 0.48221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64605 0.00000 -0.00000 0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 -0.00000 0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 0.00000 1.98878 A37 2.11382 0.00000 -0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 -0.00000 -0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 -0.00000 -0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 -0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 0.00000 0.00000 -0.00000 0.00000 1.92503 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.630099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550577 2.613065 2 9 0 -3.555507 -0.924490 1.740375 3 9 0 -6.938738 -0.986763 -1.491330 4 8 0 -0.783483 0.306933 -1.221747 5 7 0 -2.203937 2.004665 0.784556 6 7 0 1.569242 -1.036893 0.238650 7 7 0 -1.994787 2.742636 -0.325224 8 7 0 -3.829908 3.466267 0.764809 9 7 0 8.696929 0.780190 -1.731236 10 6 0 -1.506683 -0.179444 -0.116632 11 6 0 -0.867548 -1.537792 0.291036 12 6 0 -1.387867 0.834093 1.047019 13 6 0 -2.976268 -0.397498 -0.489794 14 6 0 -0.783497 -2.491111 -0.903676 15 6 0 0.498764 -1.349443 0.899627 16 6 0 -3.934638 -0.764442 0.453132 17 6 0 -3.420282 -0.237472 -1.803048 18 6 0 2.669159 -0.932610 1.066608 19 6 0 -5.270056 -0.968564 0.152858 20 6 0 -4.752035 -0.433271 -2.158133 21 6 0 -3.306789 2.438560 1.412961 22 6 0 2.416282 -1.173665 2.389634 23 6 0 -5.651811 -0.795548 -1.168962 24 6 0 3.973951 -0.574159 0.479411 25 6 0 -2.993637 3.608029 -0.292552 26 6 0 5.158124 -0.666372 1.223096 27 6 0 4.034354 -0.132062 -0.848486 28 6 0 6.375393 -0.316894 0.660543 29 6 0 5.247174 0.218425 -1.422420 30 6 0 6.421052 0.127678 -0.666449 31 6 0 7.681720 0.489104 -1.256165 32 1 0 -1.519437 -1.969355 1.057730 33 1 0 -0.343557 1.144347 1.131947 34 1 0 -1.718976 0.407364 1.993646 35 1 0 -0.125216 -2.073264 -1.666062 36 1 0 -1.773572 -2.651016 -1.336579 37 1 0 -0.383526 -3.455335 -0.583058 38 1 0 -1.026599 1.241773 -1.341647 39 1 0 -2.695069 0.039480 -2.559114 40 1 0 -5.980302 -1.249132 0.920340 41 1 0 -5.093599 -0.310059 -3.178663 42 1 0 -3.674862 1.985495 2.323025 43 1 0 3.095587 -1.143333 3.228597 44 1 0 -3.115181 4.364807 -1.054133 45 1 0 5.135380 -1.024862 2.246382 46 1 0 3.117508 -0.064881 -1.422021 47 1 0 7.289586 -0.391453 1.238437 48 1 0 5.290849 0.562732 -2.449572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531227 4.239656 6.295513 0.000000 5 N 4.975513 3.364562 6.045381 2.987513 0.000000 6 N 2.561245 5.341429 8.682227 3.077977 4.877085 7 N 5.885793 4.488914 6.301656 2.864203 1.349057 8 N 7.045058 4.506192 5.880856 4.817520 2.186425 9 N 9.345237 12.848354 15.737019 9.505881 11.254218 10 C 3.802582 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114779 6.351363 2.387172 3.818180 12 C 3.569805 2.876112 6.369529 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826809 14 C 3.953228 4.138762 6.363599 2.816065 5.007971 15 C 1.744557 4.162278 7.820783 2.981269 4.309046 16 C 5.225258 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610836 2.754450 3.633506 18 C 2.535012 6.261030 9.942720 4.323630 5.696859 19 C 6.536645 2.337056 2.342687 4.862691 4.317432 20 C 7.373750 4.107473 2.352159 4.144167 4.593011 21 C 5.820244 3.388091 5.775707 4.225233 1.341433 22 C 1.715280 6.012145 10.129818 5.047053 5.833051 23 C 7.480529 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642349 11.096884 5.128688 6.701473 25 C 7.009132 4.999221 6.173572 4.079879 2.086759 26 C 4.698480 8.732787 12.401808 6.498252 7.843895 27 C 4.972887 8.058296 11.025085 4.852174 6.793283 28 C 6.073749 10.007895 13.503531 7.428437 8.888752 29 C 6.290310 9.423201 12.245557 6.034644 7.973735 30 C 6.755955 10.316569 13.431545 7.228127 8.945330 31 C 8.189651 11.715493 14.696642 8.467233 10.207237 32 H 2.789399 2.388164 6.068939 3.304411 4.041782 33 H 3.266428 3.868707 7.410777 2.536665 2.078904 34 H 3.217480 2.282724 6.429197 3.350222 2.061178 35 H 4.400459 4.968943 6.901818 2.509197 5.191927 36 H 4.818615 3.952699 5.428870 3.121366 5.134179 37 H 3.891809 4.676000 7.063258 3.836997 5.915730 38 H 5.159596 4.537282 6.319981 0.973348 2.547325 39 H 6.418939 4.489454 4.494670 2.348243 3.909385 40 H 6.954112 2.580209 2.608369 5.832392 4.986638 41 H 8.326052 5.190393 2.590282 4.773604 5.423578 42 H 5.677798 2.970141 5.834082 4.872684 2.128586 43 H 2.451421 6.819073 11.090081 6.079146 6.630851 44 H 7.964982 5.998318 6.591664 4.683081 3.127525 45 H 4.424148 8.706184 12.639473 6.988172 8.073447 46 H 4.904785 7.434299 10.098651 3.923785 6.121256 47 H 6.774657 10.869780 14.500043 8.468453 9.801753 48 H 7.116453 9.900783 12.364545 6.202459 8.289184 6 7 8 9 10 6 N 0.000000 7 N 5.225428 0.000000 8 N 7.050256 2.253771 0.000000 9 N 7.614865 10.960879 13.052467 0.000000 10 C 3.212905 2.969900 4.411975 10.375045 0.000000 11 C 2.488290 4.469061 5.834436 10.046982 1.555569 12 C 3.591453 2.427744 3.601604 10.460626 1.547727 13 C 4.647700 3.294060 4.151074 11.797952 1.531821 14 C 2.992498 5.403141 6.896000 10.063039 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514791 4.082701 4.243466 12.911771 2.561604 17 C 5.450041 3.618983 4.525414 12.160082 2.551318 18 C 1.380655 6.098937 7.853603 6.862625 4.405108 19 C 6.840177 4.972821 4.702790 14.201571 3.854647 20 C 6.787302 4.587848 4.959869 13.510343 3.842455 21 C 6.101922 2.198886 1.322852 12.519002 3.526185 22 C 2.315797 6.493489 7.948831 7.761806 4.760200 23 C 7.360925 5.157951 5.022138 14.445949 4.320771 24 C 2.460633 6.875638 8.792424 5.387740 5.527063 25 C 6.532789 1.321996 1.355529 12.113456 4.072705 26 C 3.739852 8.073585 9.903204 4.831538 6.815543 27 C 2.842070 6.699868 8.797574 4.832293 5.589361 28 C 4.878061 8.966179 10.884454 3.509093 7.921491 29 C 4.226365 7.747353 9.885640 3.508811 6.890426 30 C 5.071045 8.819342 10.875517 2.595989 7.952711 31 C 6.474993 9.978971 12.060905 1.158047 9.282901 32 H 3.328711 4.933698 5.913550 10.941319 2.140811 33 H 3.035553 2.721110 4.204848 9.490037 2.159684 34 H 3.997282 3.302533 3.914455 11.068189 2.200611 35 H 2.751941 5.337231 7.093679 9.272362 2.809936 36 H 4.032511 5.492108 6.787158 11.025439 2.769146 37 H 3.215177 6.409171 7.848750 10.085268 3.494352 38 H 3.798427 2.055017 4.152599 9.742270 1.936750 39 H 5.212525 3.575991 4.907056 11.446032 2.725052 40 H 7.583228 5.776674 5.184917 15.052246 4.715167 41 H 7.523281 5.202278 5.604332 13.909074 4.717950 42 H 6.401568 3.226319 2.155171 13.074823 3.916617 43 H 3.358696 7.324091 8.676471 7.724954 5.770662 44 H 7.265911 2.101911 2.150991 12.362600 4.910844 45 H 4.092490 8.464425 10.136158 5.635981 7.100393 46 H 2.469770 5.934701 8.094309 5.651522 4.806279 47 H 5.842817 9.923061 11.779197 3.488884 8.902557 48 H 4.861656 7.895906 10.097078 3.487790 7.224949 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889451 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840834 4.494067 17 C 3.548587 3.660853 1.395490 3.583349 4.888747 18 C 3.670975 4.425052 5.880441 4.269870 2.216359 19 C 4.441305 4.372698 2.449608 4.854238 5.829410 20 C 4.723096 4.816309 2.436798 4.643023 6.144929 21 C 4.797915 2.527943 3.431173 6.002955 5.393952 22 C 3.914108 4.506135 6.162235 4.777044 2.434727 23 C 5.056846 5.074202 2.788950 5.161956 6.512713 24 C 4.940059 5.572651 7.019695 5.312340 3.585327 25 C 5.598241 3.473855 4.010418 6.515957 6.180185 26 C 6.159288 6.718064 8.317128 6.569300 4.720260 27 C 5.225249 5.824678 7.024809 5.364686 4.127749 28 C 7.354408 7.857629 9.422491 7.643540 5.971439 29 C 6.588630 7.106401 8.299046 6.631717 5.513394 30 C 7.537523 8.025846 9.413642 7.669411 6.301427 31 C 8.921442 9.363817 10.722225 8.981416 7.721564 32 H 1.095001 2.806554 2.643468 2.158924 2.117174 33 H 2.859294 1.092727 3.455213 4.189733 2.642436 34 H 2.721662 1.089878 2.897596 4.203660 3.033417 35 H 2.160560 4.172268 3.510028 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685903 3.766343 3.750259 39 H 3.735101 3.917191 2.133568 3.577495 4.908418 40 H 5.159419 5.044436 3.426072 5.645912 6.479875 41 H 5.604074 5.735671 3.423559 5.339431 6.999092 42 H 4.942018 2.860816 3.752151 6.229895 5.528746 43 H 4.948869 5.363847 7.158919 5.825761 3.494292 44 H 6.457709 4.456950 4.797638 7.243135 7.037786 45 H 6.334163 6.888173 8.583652 6.863372 4.839144 46 H 4.580906 5.215622 6.173637 4.623107 3.727998 47 H 8.291592 8.765660 10.410312 8.612311 6.866426 48 H 7.060381 7.543542 8.550322 6.972333 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402159 4.185301 6.869986 4.129258 4.805087 22 C 6.652195 7.247104 1.368375 8.007810 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910922 7.745815 1.475049 9.258178 9.116980 25 C 4.534316 4.153493 7.384577 5.130855 4.785860 26 C 9.125831 9.106621 2.508050 10.487310 10.473695 27 C 8.099318 7.516242 2.484396 9.395449 8.888562 28 C 10.321824 10.101031 3.778910 11.674711 11.479465 29 C 9.422812 8.687779 3.763815 10.700587 10.047396 30 C 10.454170 9.913478 4.266661 11.770940 11.286171 31 C 11.808169 11.139185 5.704587 13.109487 12.500503 32 H 2.765963 3.846646 4.315004 3.985915 4.811551 33 H 4.123121 4.471001 3.659847 5.449165 5.722602 34 H 2.942019 4.210124 4.680882 4.229876 5.209931 35 H 4.551450 3.774434 4.071500 5.567603 4.933474 36 H 3.381189 2.958791 5.335362 4.156257 3.803234 37 H 4.574385 4.589652 4.290038 5.532068 5.540542 38 H 3.962679 2.851451 4.917953 5.012590 4.165488 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335586 4.693706 7.095106 3.997591 5.204950 43 H 7.567749 8.282185 2.213694 8.914858 9.544958 44 H 5.408563 4.672787 8.125193 5.877513 5.188416 45 H 9.249259 9.498274 2.735438 10.614100 10.840236 46 H 7.330645 6.551157 2.673434 8.581848 7.912476 47 H 11.257843 11.134434 4.655182 12.619673 12.511558 48 H 9.762003 8.771666 4.633878 10.984089 10.096360 21 22 23 24 25 21 C 0.000000 22 C 6.837807 0.000000 23 C 4.756565 8.826138 0.000000 24 C 7.934556 2.536669 9.768390 0.000000 25 C 2.091530 7.702334 5.217803 8.162959 0.000000 26 C 9.018393 3.022557 11.072187 1.401369 9.328392 27 C 8.100285 3.766765 9.714150 1.400860 7.980601 28 C 10.094717 4.404357 12.174967 2.421965 10.202555 29 C 9.281092 4.948092 10.948984 2.422034 8.982037 30 C 10.212493 5.203011 12.118535 2.791751 10.044352 31 C 11.474840 6.616758 13.395558 4.229693 11.163310 32 H 4.769752 4.230482 4.838646 5.697222 5.924841 33 H 3.245721 3.817285 6.102044 4.692541 3.888683 34 H 2.642745 4.444864 5.188091 5.972078 4.134697 35 H 6.321341 4.870027 5.694112 4.863491 6.510872 36 H 5.984523 5.798457 4.302510 6.375357 6.461749 37 H 6.875140 4.677802 5.930647 5.330818 7.535793 38 H 3.770867 5.622297 5.056984 5.623110 3.251001 39 H 4.680510 7.217184 3.372257 7.354252 4.238041 40 H 4.581421 8.524503 2.163060 9.986849 5.829518 41 H 5.641863 9.388826 2.141541 9.781192 5.300084 42 H 1.081185 6.861980 4.882265 8.273759 3.152447 43 H 7.557573 1.079923 9.796757 2.941684 8.488379 44 H 3.135873 8.551683 5.751256 8.775018 1.080506 45 H 9.162975 2.726932 11.317272 2.161999 9.694885 46 H 7.454927 4.031108 8.803344 2.146696 7.218869 47 H 10.969166 5.068156 13.169610 3.406309 11.139321 48 H 9.610270 5.890342 11.100752 3.406712 9.086214 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805508 6.152553 8.075687 7.531571 8.391765 33 H 5.792711 4.971663 6.892150 6.215979 7.073032 34 H 7.002939 6.439681 8.235321 7.760957 8.568219 35 H 6.183871 4.662480 7.124313 5.845834 6.978324 36 H 7.651088 6.349438 8.708745 7.584980 8.678829 37 H 6.461454 5.534642 7.555086 6.775383 7.690723 38 H 6.962020 5.267245 7.824812 6.357200 7.560728 39 H 8.745055 6.945560 9.631535 8.025168 9.310941 40 H 11.157768 10.230832 12.393536 11.562805 12.578040 41 H 11.162449 9.422363 12.094516 10.502155 11.793643 42 H 9.287835 8.600845 10.443776 9.836342 10.691862 43 H 2.916090 4.304249 4.246766 5.302421 5.276890 44 H 9.947166 8.448666 10.720514 9.341151 10.442380 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398660 3.329165 0.000000 34 H 9.946911 2.562138 1.782539 0.000000 35 H 8.226907 3.061649 4.269607 4.699686 0.000000 36 H 9.963401 2.502392 4.747983 4.521844 1.777480 37 H 9.003325 2.488095 4.909165 4.831488 1.774752 38 H 8.741203 4.038719 2.568016 3.507108 3.450682 39 H 10.467932 4.301058 4.513787 4.670731 3.444615 40 H 13.943080 4.520720 6.127512 4.696261 6.453735 41 H 12.943857 5.785752 6.577200 6.217360 5.484677 42 H 12.000906 4.678426 3.636453 2.534656 6.707185 43 H 6.618954 5.166568 4.632184 5.206705 5.932625 44 H 11.473228 6.864982 4.778306 5.186492 7.124823 45 H 4.587350 6.825801 5.997181 7.006949 6.639295 46 H 4.600700 5.592625 4.468104 5.939813 3.822096 47 H 2.674357 8.951052 7.786841 9.075386 8.139035 48 H 2.673183 8.068001 6.701648 8.300842 6.074218 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801231 0.000000 39 H 3.095565 4.632684 2.389880 0.000000 40 H 4.975494 6.200922 5.988352 4.955792 0.000000 41 H 4.460486 6.230146 4.724754 2.501792 4.297665 42 H 6.205227 6.991484 4.582166 5.346237 4.212528 43 H 6.842708 5.654935 6.600627 8.272143 9.365415 44 H 7.148529 8.296895 3.768047 4.598904 6.604830 45 H 7.950824 6.661175 7.482084 9.248868 11.196744 46 H 5.533358 4.945328 4.345967 5.923675 9.468857 47 H 9.689023 8.460607 8.859074 10.691139 13.301381 48 H 7.840470 7.199115 6.449709 8.003792 11.902857 41 42 43 44 45 41 H 0.000000 42 H 6.127884 0.000000 43 H 10.431208 7.513229 0.000000 44 H 5.502922 4.168881 9.341040 0.000000 45 H 11.600607 9.310665 2.267055 10.392964 0.000000 46 H 8.400487 8.022824 4.774075 7.655318 4.295411 47 H 13.147649 11.271439 4.702732 11.667779 2.461253 48 H 10.446535 10.256018 6.322297 9.330829 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611712525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3139 599. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000841 -0.000003159 -0.000002027 2 9 0.000000479 -0.000002420 -0.000000179 3 9 -0.000000374 0.000001273 0.000000602 4 8 -0.000000352 0.000001458 0.000000702 5 7 -0.000000066 -0.000001113 0.000003124 6 7 0.000000016 -0.000000204 -0.000001665 7 7 -0.000000210 0.000000196 0.000004053 8 7 -0.000000152 -0.000001275 0.000005349 9 7 -0.000000449 0.000002758 -0.000001130 10 6 -0.000000128 -0.000000026 0.000000291 11 6 0.000000163 -0.000000407 -0.000001558 12 6 0.000000189 -0.000001402 0.000001444 13 6 -0.000000220 0.000000331 0.000000340 14 6 -0.000000050 0.000001028 -0.000002766 15 6 0.000000292 -0.000001101 -0.000001620 16 6 0.000000329 -0.000000812 0.000000035 17 6 -0.000000313 0.000001922 0.000000857 18 6 0.000000367 -0.000001160 -0.000001588 19 6 0.000000148 -0.000000618 0.000000310 20 6 -0.000000462 0.000002284 0.000000690 21 6 0.000000295 -0.000002078 0.000003885 22 6 0.000000624 -0.000002773 -0.000001819 23 6 -0.000000258 0.000000964 0.000000573 24 6 0.000000191 -0.000000302 -0.000001587 25 6 -0.000000341 0.000000129 0.000005190 26 6 0.000000476 -0.000001100 -0.000001919 27 6 -0.000000192 0.000001326 -0.000001195 28 6 0.000000185 -0.000000225 -0.000002096 29 6 -0.000000089 0.000002061 -0.000000827 30 6 -0.000000004 0.000001329 -0.000001433 31 6 -0.000000770 0.000001977 -0.000001014 32 1 0.000000445 -0.000001444 -0.000001943 33 1 0.000000184 -0.000001421 0.000001599 34 1 0.000000479 -0.000002572 0.000001000 35 1 -0.000000269 0.000001992 -0.000002393 36 1 -0.000000106 0.000001480 -0.000002679 37 1 0.000000121 0.000000659 -0.000004030 38 1 -0.000000391 0.000001531 0.000001867 39 1 -0.000000668 0.000002901 0.000000823 40 1 0.000000308 -0.000001606 0.000000073 41 1 -0.000000793 0.000003487 0.000000973 42 1 0.000000421 -0.000003118 0.000003408 43 1 0.000000887 -0.000003726 -0.000002088 44 1 -0.000000599 0.000001052 0.000006209 45 1 0.000000608 -0.000002335 -0.000002403 46 1 -0.000000388 0.000001897 -0.000000771 47 1 0.000000284 -0.000000944 -0.000002157 48 1 -0.000000690 0.000003303 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000077 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= -2.91D-11 DEPred=-1.63D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00043 0.00288 0.00423 0.00457 0.00587 Eigenvalues --- 0.00824 0.00950 0.01316 0.01442 0.01491 Eigenvalues --- 0.01545 0.01816 0.01924 0.02089 0.02102 Eigenvalues --- 0.02148 0.02153 0.02184 0.02186 0.02191 Eigenvalues --- 0.02199 0.02207 0.02210 0.02216 0.02239 Eigenvalues --- 0.02263 0.02274 0.02282 0.02306 0.02396 Eigenvalues --- 0.02498 0.02551 0.02591 0.02823 0.04045 Eigenvalues --- 0.04886 0.05144 0.05357 0.05644 0.05701 Eigenvalues --- 0.05725 0.05808 0.06751 0.07116 0.07224 Eigenvalues --- 0.07810 0.08480 0.08741 0.09246 0.12487 Eigenvalues --- 0.14537 0.15104 0.15950 0.15951 0.15979 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16026 0.16069 0.16114 0.16315 0.17222 Eigenvalues --- 0.17569 0.19614 0.20388 0.21155 0.22079 Eigenvalues --- 0.22499 0.22745 0.23339 0.23856 0.24108 Eigenvalues --- 0.24291 0.24613 0.24917 0.24955 0.25002 Eigenvalues --- 0.25403 0.25691 0.25988 0.26969 0.27756 Eigenvalues --- 0.28459 0.28946 0.29799 0.30966 0.31585 Eigenvalues --- 0.32693 0.33762 0.33979 0.34181 0.34561 Eigenvalues --- 0.34576 0.34613 0.34794 0.34927 0.35161 Eigenvalues --- 0.35476 0.35498 0.35567 0.35585 0.35643 Eigenvalues --- 0.35680 0.35736 0.35900 0.36122 0.36378 Eigenvalues --- 0.37331 0.39868 0.40844 0.41998 0.42570 Eigenvalues --- 0.42997 0.43516 0.44283 0.45931 0.46150 Eigenvalues --- 0.46743 0.46949 0.47333 0.47515 0.47692 Eigenvalues --- 0.48000 0.49350 0.49641 0.50453 0.52576 Eigenvalues --- 0.52949 0.53380 0.54855 0.56691 0.60557 Eigenvalues --- 0.64729 0.65675 1.29839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.44302250D-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: 0.29910 0.70090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.023270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550574 2.613064 2 9 0 -3.555510 -0.924499 1.740370 3 9 0 -6.938734 -0.986760 -1.491343 4 8 0 -0.783482 0.306944 -1.221739 5 7 0 -2.203944 2.004663 0.784569 6 7 0 1.569243 -1.036892 0.238649 7 7 0 -1.994791 2.742641 -0.325206 8 7 0 -3.829922 3.466258 0.764821 9 7 0 8.696933 0.780172 -1.731245 10 6 0 -1.506684 -0.179440 -0.116628 11 6 0 -0.867546 -1.537789 0.291035 12 6 0 -1.387871 0.834092 1.047028 13 6 0 -2.976267 -0.397495 -0.489794 14 6 0 -0.783495 -2.491103 -0.903681 15 6 0 0.498765 -1.349441 0.899626 16 6 0 -3.934638 -0.764445 0.453127 17 6 0 -3.420278 -0.237462 -1.803049 18 6 0 2.669161 -0.932608 1.066607 19 6 0 -5.270055 -0.968568 0.152849 20 6 0 -4.752030 -0.433260 -2.158137 21 6 0 -3.306802 2.438550 1.412970 22 6 0 2.416283 -1.173661 2.389633 23 6 0 -5.651807 -0.795546 -1.168971 24 6 0 3.973953 -0.574160 0.479409 25 6 0 -2.993645 3.608029 -0.292535 26 6 0 5.158122 -0.666338 1.223105 27 6 0 4.034361 -0.132101 -0.848501 28 6 0 6.375391 -0.316865 0.660550 29 6 0 5.247181 0.218381 -1.422437 30 6 0 6.421055 0.127668 -0.666455 31 6 0 7.681723 0.489089 -1.256174 32 1 0 -1.519435 -1.969356 1.057728 33 1 0 -0.343563 1.144347 1.131960 34 1 0 -1.718981 0.407358 1.993653 35 1 0 -0.125215 -2.073252 -1.666066 36 1 0 -1.773569 -2.651008 -1.336584 37 1 0 -0.383521 -3.455327 -0.583066 38 1 0 -1.026598 1.241784 -1.341635 39 1 0 -2.695064 0.039496 -2.559112 40 1 0 -5.980302 -1.249142 0.920328 41 1 0 -5.093592 -0.310044 -3.178668 42 1 0 -3.674878 1.985478 2.323029 43 1 0 3.095588 -1.143331 3.228596 44 1 0 -3.115188 4.364812 -1.054112 45 1 0 5.135375 -1.024796 2.246402 46 1 0 3.117518 -0.064947 -1.422044 47 1 0 7.289581 -0.391397 1.238452 48 1 0 5.290860 0.562657 -2.449599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531222 4.239656 6.295513 0.000000 5 N 4.975509 3.364563 6.045380 2.987513 0.000000 6 N 2.561245 5.341432 8.682227 3.077977 4.877092 7 N 5.885787 4.488916 6.301657 2.864204 1.349057 8 N 7.045056 4.506190 5.880847 4.817518 2.186425 9 N 9.345237 12.848360 15.737016 9.505882 11.254235 10 C 3.802580 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569801 2.876112 6.369529 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826809 14 C 3.953230 4.138758 6.363596 2.816066 5.007971 15 C 1.744557 4.162280 7.820784 2.981267 4.309047 16 C 5.225260 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261034 9.942720 4.323628 5.696864 19 C 6.536648 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144167 4.593009 21 C 5.820242 3.388089 5.775700 4.225231 1.341433 22 C 1.715279 6.012149 10.129820 5.047048 5.833050 23 C 7.480531 3.588225 1.340398 4.991880 4.852345 24 C 3.981055 7.642354 11.096884 5.128687 6.701482 25 C 7.009127 4.999221 6.173569 4.079878 2.086759 26 C 4.698480 8.732788 12.401807 6.498245 7.843888 27 C 4.972889 8.058305 11.025085 4.852182 6.793314 28 C 6.073749 10.007898 13.503530 7.428432 8.888749 29 C 6.290311 9.423210 12.245556 6.034651 7.973766 30 C 6.755956 10.316575 13.431543 7.228128 8.945344 31 C 8.189652 11.715499 14.696639 8.467234 10.207253 32 H 2.789400 2.388163 6.068941 3.304411 4.041781 33 H 3.266422 3.868707 7.410777 2.536665 2.078904 34 H 3.217478 2.282725 6.429197 3.350222 2.061178 35 H 4.400461 4.968940 6.901814 2.509198 5.191928 36 H 4.818617 3.952694 5.428867 3.121369 5.134178 37 H 3.891812 4.675998 7.063257 3.836998 5.915730 38 H 5.159591 4.537282 6.319982 0.973348 2.547325 39 H 6.418938 4.489454 4.494670 2.348243 3.909384 40 H 6.954116 2.580209 2.608369 5.832392 4.986638 41 H 8.326053 5.190393 2.590282 4.773604 5.423576 42 H 5.677798 2.970136 5.834072 4.872682 2.128585 43 H 2.451420 6.819077 11.090083 6.079141 6.630850 44 H 7.964977 5.998319 6.591661 4.683081 3.127525 45 H 4.424147 8.706183 12.639474 6.988161 8.073425 46 H 4.904787 7.434312 10.098651 3.923802 6.121306 47 H 6.774656 10.869780 14.500041 8.468445 9.801741 48 H 7.116455 9.900794 12.364542 6.202472 8.289228 6 7 8 9 10 6 N 0.000000 7 N 5.225432 0.000000 8 N 7.050262 2.253771 0.000000 9 N 7.614864 10.960894 13.052489 0.000000 10 C 3.212907 2.969901 4.411972 10.375048 0.000000 11 C 2.488290 4.469062 5.834434 10.046981 1.555570 12 C 3.591460 2.427744 3.601604 10.460640 1.547727 13 C 4.647701 3.294061 4.151069 11.797953 1.531821 14 C 2.992495 5.403143 6.895996 10.063032 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534462 16 C 5.514793 4.082703 4.243462 12.911774 2.561604 17 C 5.450040 3.618984 4.525406 12.160079 2.551318 18 C 1.380655 6.098939 7.853609 6.862625 4.405109 19 C 6.840178 4.972823 4.702784 14.201572 3.854647 20 C 6.787301 4.587849 4.959860 13.510339 3.842455 21 C 6.101929 2.198886 1.322852 12.519023 3.526183 22 C 2.315797 6.493485 7.948833 7.761808 4.760199 23 C 7.360925 5.157953 5.022130 14.445947 4.320771 24 C 2.460633 6.875644 8.792434 5.387740 5.527065 25 C 6.532794 1.321996 1.355529 12.113475 4.072704 26 C 3.739855 8.073573 9.903197 4.831538 6.815540 27 C 2.842067 6.699900 8.797610 4.832293 5.589370 28 C 4.878062 8.966172 10.884452 3.509093 7.921489 29 C 4.226363 7.747385 9.885677 3.508811 6.890435 30 C 5.071045 8.819354 10.875535 2.595989 7.952715 31 C 6.474992 9.978985 12.060926 1.158047 9.282905 32 H 3.328711 4.933699 5.913547 10.941318 2.140811 33 H 3.035561 2.721108 4.204849 9.490054 2.159684 34 H 3.997289 3.302533 3.914456 11.068203 2.200611 35 H 2.751939 5.337232 7.093675 9.272355 2.809935 36 H 4.032509 5.492111 6.787152 11.025433 2.769146 37 H 3.215173 6.409173 7.848746 10.085257 3.494352 38 H 3.798428 2.055018 4.152597 9.742276 1.936750 39 H 5.212523 3.575991 4.907049 11.446028 2.725052 40 H 7.583230 5.776676 5.184912 15.052248 4.715167 41 H 7.523280 5.202278 5.604322 13.909068 4.717950 42 H 6.401575 3.226319 2.155171 13.074846 3.916614 43 H 3.358696 7.324087 8.676473 7.724957 5.770660 44 H 7.265915 2.101911 2.150991 12.362619 4.910844 45 H 4.092495 8.464398 10.136133 5.635981 7.100386 46 H 2.469764 5.934755 8.094363 5.651521 4.806294 47 H 5.842819 9.923044 11.779184 3.488884 8.902553 48 H 4.861653 7.895954 10.097131 3.487790 7.224961 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840831 4.494068 17 C 3.548587 3.660852 1.395490 3.583348 4.888747 18 C 3.670975 4.425056 5.880442 4.269869 2.216360 19 C 4.441305 4.372698 2.449608 4.854234 5.829411 20 C 4.723096 4.816309 2.436798 4.643021 6.144929 21 C 4.797913 2.527942 3.431168 6.002952 5.393953 22 C 3.914108 4.506135 6.162235 4.777044 2.434727 23 C 5.056846 5.074202 2.788950 5.161953 6.512714 24 C 4.940059 5.572659 7.019696 5.312337 3.585328 25 C 5.598240 3.473855 4.010416 6.515956 6.180185 26 C 6.159291 6.718060 8.317126 6.569307 4.720262 27 C 5.225246 5.824703 7.024814 5.364669 4.127748 28 C 7.354409 7.857628 9.422489 7.643545 5.971440 29 C 6.588627 7.106425 8.299050 6.631701 5.513392 30 C 7.537523 8.025858 9.413643 7.669406 6.301427 31 C 8.921441 9.363830 10.722226 8.981410 7.721564 32 H 1.095001 2.806553 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642437 34 H 2.721662 1.089878 2.897596 4.203660 3.033420 35 H 2.160560 4.172269 3.510025 1.090488 2.737888 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722419 38 H 3.227527 2.449988 2.685903 3.766344 3.750257 39 H 3.735102 3.917190 2.133568 3.577496 4.908417 40 H 5.159419 5.044436 3.426072 5.645909 6.479877 41 H 5.604075 5.735671 3.423559 5.339431 6.999092 42 H 4.942016 2.860816 3.752145 6.229890 5.528748 43 H 4.948869 5.363846 7.158919 5.825761 3.494291 44 H 6.457709 4.456949 4.797637 7.243134 7.037786 45 H 6.334169 6.888157 8.583649 6.863389 4.839148 46 H 4.580900 5.215662 6.173646 4.623077 3.727995 47 H 8.291595 8.765652 10.410308 8.612320 6.866428 48 H 7.060376 7.543575 8.550329 6.972309 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767527 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402154 4.185295 6.869993 4.129252 4.805079 22 C 6.652197 7.247103 1.368375 8.007813 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745814 1.475049 9.258180 9.116978 25 C 4.534315 4.153489 7.384581 5.130853 4.785855 26 C 9.125831 9.106618 2.508051 10.487310 10.473693 27 C 8.099324 7.516242 2.484396 9.395453 8.888561 28 C 10.321824 10.101027 3.778910 11.674712 11.479462 29 C 9.422818 8.687779 3.763815 10.700590 10.047394 30 C 10.454173 9.913476 4.266662 11.770941 11.286168 31 C 11.808172 11.139182 5.704587 13.109488 12.500500 32 H 2.765964 3.846648 4.315005 3.985917 4.811553 33 H 4.123121 4.471001 3.659852 5.449165 5.722602 34 H 2.942019 4.210124 4.680889 4.229877 5.209932 35 H 4.551446 3.774431 4.071500 5.567599 4.933470 36 H 3.381184 2.958791 5.335361 4.156252 3.803234 37 H 4.574383 4.589652 4.290036 5.532066 5.540542 38 H 3.962679 2.851451 4.917952 5.012591 4.165488 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335579 4.693698 7.095114 3.997582 5.204941 43 H 7.567752 8.282183 2.213694 8.914861 9.544957 44 H 5.408562 4.672784 8.125195 5.877512 5.188412 45 H 9.249258 9.498271 2.735439 10.614100 10.840234 46 H 7.330654 6.551161 2.673433 8.581853 7.912476 47 H 11.257842 11.134429 4.655182 12.619672 12.511554 48 H 9.762010 8.771667 4.633879 10.984094 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837810 0.000000 23 C 4.756558 8.826139 0.000000 24 C 7.934567 2.536670 9.768390 0.000000 25 C 2.091530 7.702332 5.217800 8.162967 0.000000 26 C 9.018388 3.022556 11.072186 1.401369 9.328381 27 C 8.100319 3.766767 9.714150 1.400860 7.980635 28 C 10.094717 4.404357 12.174966 2.421965 10.202549 29 C 9.281127 4.948095 10.948984 2.422034 8.982072 30 C 10.212511 5.203012 12.118534 2.791751 10.044367 31 C 11.474860 6.616759 13.395557 4.229693 11.163328 32 H 4.769749 4.230483 4.838648 5.697222 5.924840 33 H 3.245722 3.817284 6.102043 4.692551 3.888683 34 H 2.642746 4.444866 5.188091 5.972087 4.134697 35 H 6.321338 4.870028 5.694108 4.863488 6.510870 36 H 5.984517 5.798458 4.302507 6.375354 6.461747 37 H 6.875137 4.677804 5.930646 5.330812 7.535792 38 H 3.770865 5.622292 5.056984 5.623110 3.251000 39 H 4.680504 7.217181 3.372257 7.354249 4.238036 40 H 4.581415 8.524506 2.163060 9.986852 5.829517 41 H 5.641855 9.388825 2.141541 9.781189 5.300079 42 H 1.081185 6.861985 4.882255 8.273772 3.152447 43 H 7.557577 1.079923 9.796759 2.941686 8.488377 44 H 3.135873 8.551680 5.751254 8.775024 1.080506 45 H 9.162954 2.726928 11.317272 2.161999 9.694857 46 H 7.454978 4.031112 8.803346 2.146696 7.218924 47 H 10.969156 5.068155 13.169608 3.406309 11.139303 48 H 9.610317 5.890345 11.100752 3.406712 9.086267 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805511 6.152549 8.075689 7.531567 8.391764 33 H 5.792704 4.971696 6.892148 6.216010 7.073047 34 H 7.002937 6.439705 8.235322 7.760980 8.568232 35 H 6.183879 4.662462 7.124318 5.845817 6.978318 36 H 7.651096 6.349423 8.708749 7.584965 8.678824 37 H 6.461465 5.534616 7.555092 6.775359 7.690713 38 H 6.962010 5.267262 7.824805 6.357216 7.560732 39 H 8.745050 6.945560 9.631530 8.025166 9.310938 40 H 11.157770 10.230836 12.393538 11.562809 12.578043 41 H 11.162445 9.422360 12.094511 10.502151 11.793638 42 H 9.287833 8.600878 10.443779 9.836376 10.691882 43 H 2.916088 4.304254 4.246765 5.302426 5.276893 44 H 9.947153 8.448701 10.720506 9.341187 10.442394 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398676 3.329164 0.000000 34 H 9.946924 2.562137 1.782539 0.000000 35 H 8.226900 3.061650 4.269610 4.699687 0.000000 36 H 9.963395 2.502391 4.747984 4.521843 1.777479 37 H 9.003314 2.488095 4.909167 4.831488 1.774752 38 H 8.741208 4.038719 2.568015 3.507108 3.450683 39 H 10.467928 4.301060 4.513786 4.670731 3.444613 40 H 13.943083 4.520721 6.127513 4.696262 6.453731 41 H 12.943851 5.785755 6.577199 6.217360 5.484673 42 H 12.000927 4.678422 3.636455 2.534656 6.707181 43 H 6.618957 5.166568 4.632182 5.206707 5.932625 44 H 11.473245 6.864982 4.778306 5.186492 7.124822 45 H 4.587349 6.825807 5.997160 7.006936 6.639313 46 H 4.600700 5.592618 4.468155 5.939847 3.822061 47 H 2.674357 8.951055 7.786831 9.075381 8.139046 48 H 2.673183 8.067995 6.701690 8.300872 6.074192 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963814 4.801232 0.000000 39 H 3.095568 4.632685 2.389880 0.000000 40 H 4.975488 6.200920 5.988353 4.955792 0.000000 41 H 4.460486 6.230146 4.724754 2.501792 4.297665 42 H 6.205219 6.991479 4.582164 5.346231 4.212520 43 H 6.842708 5.654936 6.600622 8.272140 9.365420 44 H 7.148529 8.296894 3.768047 4.598900 6.604829 45 H 7.950841 6.661201 7.482066 9.248863 11.196745 46 H 5.533331 4.945285 4.346000 5.923677 9.468863 47 H 9.689033 8.460621 8.859062 10.691132 13.301381 48 H 7.840447 7.199079 6.449735 8.003791 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127874 0.000000 43 H 10.431206 7.513235 0.000000 44 H 5.502917 4.168881 9.341037 0.000000 45 H 11.600605 9.310649 2.267044 10.392933 0.000000 46 H 8.400484 8.022871 4.774081 7.655375 4.295411 47 H 13.147644 11.271433 4.702729 11.667759 2.461252 48 H 10.446530 10.256064 6.322303 9.330884 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610876980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3029 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000684 -0.000003085 -0.000001929 2 9 0.000000502 -0.000002412 -0.000000128 3 9 -0.000000292 0.000001280 0.000000627 4 8 -0.000000336 0.000001408 0.000000647 5 7 0.000000028 -0.000001162 0.000003016 6 7 0.000000191 -0.000000200 -0.000001470 7 7 -0.000000275 0.000000196 0.000003880 8 7 -0.000000094 -0.000001258 0.000005218 9 7 -0.000000478 0.000002754 -0.000001112 10 6 0.000000063 0.000000015 0.000000311 11 6 0.000000198 -0.000000423 -0.000001543 12 6 0.000000198 -0.000001397 0.000001441 13 6 -0.000000102 0.000000376 0.000000382 14 6 -0.000000046 0.000001016 -0.000002774 15 6 0.000000351 -0.000001144 -0.000001713 16 6 0.000000160 -0.000000902 0.000000255 17 6 -0.000000510 0.000001945 0.000000562 18 6 0.000000326 -0.000001087 -0.000001734 19 6 0.000000035 -0.000000600 0.000000140 20 6 -0.000000525 0.000002245 0.000000782 21 6 0.000000194 -0.000001951 0.000003962 22 6 0.000000740 -0.000002803 -0.000002004 23 6 -0.000000172 0.000000989 0.000000566 24 6 0.000000106 -0.000000308 -0.000001582 25 6 -0.000000326 0.000000107 0.000005393 26 6 0.000000338 -0.000001146 -0.000002022 27 6 -0.000000207 0.000001339 -0.000001036 28 6 0.000000177 -0.000000368 -0.000001847 29 6 -0.000000417 0.000002108 -0.000000918 30 6 -0.000000146 0.000001285 -0.000001341 31 6 -0.000000361 0.000002094 -0.000001217 32 1 0.000000402 -0.000001456 -0.000001924 33 1 0.000000184 -0.000001419 0.000001599 34 1 0.000000445 -0.000002616 0.000001043 35 1 -0.000000260 0.000002006 -0.000002396 36 1 -0.000000141 0.000001472 -0.000002688 37 1 0.000000121 0.000000669 -0.000004028 38 1 -0.000000416 0.000001556 0.000001896 39 1 -0.000000621 0.000002904 0.000000832 40 1 0.000000346 -0.000001598 0.000000084 41 1 -0.000000761 0.000003480 0.000001010 42 1 0.000000397 -0.000003151 0.000003472 43 1 0.000000903 -0.000003728 -0.000002058 44 1 -0.000000594 0.000001018 0.000006225 45 1 0.000000637 -0.000002398 -0.000002417 46 1 -0.000000331 0.000001960 -0.000000745 47 1 0.000000339 -0.000000999 -0.000002184 48 1 -0.000000656 0.000003387 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001709 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 0.000000025 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 33 DE= 2.23D-11 DEPred=-4.02D-11 R=-5.54D-01 Trust test=-5.54D-01 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00071 0.00276 0.00358 0.00463 0.00559 Eigenvalues --- 0.00795 0.00945 0.01244 0.01423 0.01483 Eigenvalues --- 0.01547 0.01817 0.01923 0.02090 0.02102 Eigenvalues --- 0.02148 0.02152 0.02184 0.02184 0.02189 Eigenvalues --- 0.02198 0.02208 0.02210 0.02216 0.02239 Eigenvalues --- 0.02264 0.02273 0.02282 0.02304 0.02411 Eigenvalues --- 0.02486 0.02513 0.02577 0.02821 0.04046 Eigenvalues --- 0.04884 0.05121 0.05352 0.05642 0.05701 Eigenvalues --- 0.05723 0.05816 0.06720 0.07016 0.07032 Eigenvalues --- 0.07760 0.08410 0.08718 0.09227 0.12427 Eigenvalues --- 0.13766 0.14941 0.15944 0.15972 0.15983 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16029 0.16063 0.16111 0.16281 0.17197 Eigenvalues --- 0.17438 0.19285 0.20440 0.20844 0.22073 Eigenvalues --- 0.22470 0.22743 0.23318 0.23856 0.24053 Eigenvalues --- 0.24264 0.24572 0.24904 0.24952 0.25000 Eigenvalues --- 0.25390 0.25676 0.25979 0.26909 0.27748 Eigenvalues --- 0.28221 0.28938 0.29766 0.30887 0.31498 Eigenvalues --- 0.32583 0.33785 0.33953 0.34188 0.34552 Eigenvalues --- 0.34567 0.34612 0.34800 0.34923 0.35052 Eigenvalues --- 0.35474 0.35498 0.35539 0.35581 0.35631 Eigenvalues --- 0.35669 0.35719 0.35903 0.36121 0.36366 Eigenvalues --- 0.37175 0.39853 0.40431 0.41957 0.42430 Eigenvalues --- 0.42806 0.43380 0.44227 0.45762 0.45984 Eigenvalues --- 0.46702 0.46806 0.47304 0.47509 0.47655 Eigenvalues --- 0.47998 0.49027 0.49429 0.50253 0.52547 Eigenvalues --- 0.52924 0.53302 0.54846 0.56679 0.60442 Eigenvalues --- 0.64474 0.65614 1.29829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.12669603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79375 0.20625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 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-0.00000 3.14004 D98 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02107 0.00000 0.00000 -0.00000 0.00000 0.02107 D103 0.00804 -0.00000 0.00000 0.00000 0.00000 0.00804 D104 -3.12059 0.00000 0.00000 -0.00000 0.00000 -3.12059 D105 3.13519 -0.00000 -0.00000 0.00000 -0.00000 3.13519 D106 -0.00353 0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 -0.00000 -0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.226298D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550568 2.613065 2 9 0 -3.555509 -0.924501 1.740370 3 9 0 -6.938734 -0.986761 -1.491341 4 8 0 -0.783482 0.306943 -1.221739 5 7 0 -2.203944 2.004663 0.784567 6 7 0 1.569244 -1.036892 0.238649 7 7 0 -1.994791 2.742640 -0.325208 8 7 0 -3.829921 3.466259 0.764820 9 7 0 8.696933 0.780171 -1.731245 10 6 0 -1.506684 -0.179441 -0.116628 11 6 0 -0.867546 -1.537789 0.291035 12 6 0 -1.387872 0.834091 1.047027 13 6 0 -2.976267 -0.397496 -0.489794 14 6 0 -0.783495 -2.491104 -0.903681 15 6 0 0.498765 -1.349440 0.899626 16 6 0 -3.934638 -0.764446 0.453128 17 6 0 -3.420279 -0.237462 -1.803048 18 6 0 2.669161 -0.932607 1.066607 19 6 0 -5.270055 -0.968569 0.152849 20 6 0 -4.752031 -0.433261 -2.158137 21 6 0 -3.306801 2.438550 1.412969 22 6 0 2.416283 -1.173658 2.389634 23 6 0 -5.651808 -0.795546 -1.168970 24 6 0 3.973953 -0.574160 0.479409 25 6 0 -2.993644 3.608029 -0.292536 26 6 0 5.158123 -0.666343 1.223103 27 6 0 4.034360 -0.132095 -0.848499 28 6 0 6.375392 -0.316871 0.660549 29 6 0 5.247181 0.218386 -1.422435 30 6 0 6.421055 0.127668 -0.666455 31 6 0 7.681724 0.489089 -1.256173 32 1 0 -1.519435 -1.969356 1.057728 33 1 0 -0.343563 1.144347 1.131959 34 1 0 -1.718982 0.407358 1.993652 35 1 0 -0.125215 -2.073252 -1.666066 36 1 0 -1.773569 -2.651010 -1.336583 37 1 0 -0.383520 -3.455327 -0.583066 38 1 0 -1.026598 1.241783 -1.341635 39 1 0 -2.695066 0.039496 -2.559112 40 1 0 -5.980302 -1.249143 0.920329 41 1 0 -5.093593 -0.310044 -3.178667 42 1 0 -3.674877 1.985479 2.323029 43 1 0 3.095587 -1.143325 3.228597 44 1 0 -3.115187 4.364812 -1.054114 45 1 0 5.135376 -1.024806 2.246399 46 1 0 3.117517 -0.064937 -1.422041 47 1 0 7.289582 -0.391406 1.238449 48 1 0 5.290859 0.562666 -2.449596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531220 4.239656 6.295513 0.000000 5 N 4.975505 3.364564 6.045380 2.987512 0.000000 6 N 2.561245 5.341431 8.682227 3.077977 4.877092 7 N 5.885783 4.488917 6.301656 2.864203 1.349057 8 N 7.045052 4.506193 5.880848 4.817518 2.186425 9 N 9.345237 12.848360 15.737017 9.505883 11.254235 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351364 2.387172 3.818180 12 C 3.569797 2.876112 6.369528 2.406340 1.450895 13 C 4.990129 2.363660 4.129343 2.416669 2.826808 14 C 3.953231 4.138758 6.363597 2.816066 5.007971 15 C 1.744557 4.162279 7.820784 2.981267 4.309047 16 C 5.225258 1.351425 3.585384 3.725968 3.282243 17 C 6.219611 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261033 9.942720 4.323628 5.696863 19 C 6.536646 2.337056 2.342687 4.862691 4.317431 20 C 7.373750 4.107473 2.352159 4.144168 4.593008 21 C 5.820238 3.388091 5.775700 4.225231 1.341433 22 C 1.715279 6.012148 10.129819 5.047047 5.833048 23 C 7.480530 3.588225 1.340398 4.991880 4.852344 24 C 3.981055 7.642353 11.096884 5.128687 6.701482 25 C 7.009123 4.999223 6.173570 4.079878 2.086759 26 C 4.698480 8.732788 12.401807 6.498246 7.843890 27 C 4.972888 8.058304 11.025085 4.852182 6.793311 28 C 6.073749 10.007898 13.503530 7.428433 8.888751 29 C 6.290311 9.423210 12.245557 6.034651 7.973763 30 C 6.755956 10.316574 13.431544 7.228128 8.945344 31 C 8.189652 11.715499 14.696640 8.467235 10.207253 32 H 2.789401 2.388162 6.068942 3.304411 4.041781 33 H 3.266418 3.868707 7.410777 2.536665 2.078904 34 H 3.217474 2.282725 6.429196 3.350222 2.061178 35 H 4.400463 4.968939 6.901814 2.509197 5.191927 36 H 4.818618 3.952693 5.428868 3.121370 5.134179 37 H 3.891815 4.675998 7.063259 3.836998 5.915729 38 H 5.159588 4.537283 6.319982 0.973348 2.547325 39 H 6.418937 4.489454 4.494670 2.348243 3.909382 40 H 6.954115 2.580209 2.608369 5.832392 4.986638 41 H 8.326052 5.190393 2.590282 4.773604 5.423575 42 H 5.677795 2.970139 5.834072 4.872682 2.128586 43 H 2.451420 6.819075 11.090083 6.079140 6.630847 44 H 7.964973 5.998321 6.591662 4.683081 3.127525 45 H 4.424147 8.706182 12.639474 6.988163 8.073428 46 H 4.904786 7.434311 10.098651 3.923801 6.121300 47 H 6.774656 10.869780 14.500041 8.468446 9.801744 48 H 7.116454 9.900793 12.364543 6.202471 8.289224 6 7 8 9 10 6 N 0.000000 7 N 5.225432 0.000000 8 N 7.050262 2.253771 0.000000 9 N 7.614864 10.960894 13.052489 0.000000 10 C 3.212907 2.969901 4.411973 10.375049 0.000000 11 C 2.488290 4.469061 5.834435 10.046981 1.555570 12 C 3.591460 2.427744 3.601604 10.460640 1.547727 13 C 4.647701 3.294061 4.151069 11.797954 1.531821 14 C 2.992495 5.403142 6.895997 10.063032 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534462 16 C 5.514793 4.082703 4.243463 12.911774 2.561604 17 C 5.450041 3.618983 4.525406 12.160080 2.551318 18 C 1.380655 6.098938 7.853608 6.862625 4.405109 19 C 6.840178 4.972823 4.702786 14.201573 3.854647 20 C 6.787302 4.587848 4.959860 13.510340 3.842455 21 C 6.101929 2.198886 1.322852 12.519023 3.526183 22 C 2.315797 6.493483 7.948830 7.761807 4.760198 23 C 7.360926 5.157952 5.022131 14.445948 4.320771 24 C 2.460633 6.875644 8.792433 5.387740 5.527065 25 C 6.532794 1.321996 1.355529 12.113474 4.072705 26 C 3.739854 8.073575 9.903199 4.831538 6.815541 27 C 2.842068 6.699896 8.797606 4.832293 5.589369 28 C 4.878062 8.966174 10.884454 3.509093 7.921490 29 C 4.226363 7.747382 9.885673 3.508811 6.890434 30 C 5.071045 8.819354 10.875534 2.595988 7.952715 31 C 6.474992 9.978985 12.060925 1.158047 9.282905 32 H 3.328711 4.933699 5.913548 10.941318 2.140811 33 H 3.035562 2.721109 4.204849 9.490054 2.159684 34 H 3.997289 3.302533 3.914456 11.068204 2.200611 35 H 2.751940 5.337231 7.093675 9.272355 2.809935 36 H 4.032509 5.492111 6.787154 11.025433 2.769147 37 H 3.215172 6.409172 7.848747 10.085256 3.494352 38 H 3.798428 2.055017 4.152597 9.742276 1.936750 39 H 5.212524 3.575989 4.907048 11.446030 2.725052 40 H 7.583230 5.776676 5.184914 15.052248 4.715167 41 H 7.523281 5.202277 5.604321 13.909070 4.717950 42 H 6.401575 3.226319 2.155171 13.074845 3.916614 43 H 3.358696 7.324084 8.676469 7.724956 5.770659 44 H 7.265915 2.101911 2.150991 12.362618 4.910844 45 H 4.092494 8.464402 10.136137 5.635981 7.100387 46 H 2.469765 5.934748 8.094356 5.651521 4.806293 47 H 5.842819 9.923047 11.779187 3.488884 8.902554 48 H 4.861653 7.895949 10.097125 3.487790 7.224960 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059861 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840831 4.494068 17 C 3.548588 3.660852 1.395491 3.583349 4.888747 18 C 3.670975 4.425056 5.880441 4.269869 2.216360 19 C 4.441305 4.372698 2.449608 4.854235 5.829411 20 C 4.723097 4.816308 2.436798 4.643023 6.144930 21 C 4.797914 2.527943 3.431169 6.002952 5.393953 22 C 3.914108 4.506133 6.162234 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161954 6.512714 24 C 4.940059 5.572659 7.019696 5.312337 3.585327 25 C 5.598240 3.473855 4.010417 6.515956 6.180185 26 C 6.159290 6.718061 8.317127 6.569306 4.720261 27 C 5.225246 5.824701 7.024814 5.364671 4.127748 28 C 7.354409 7.857629 9.422490 7.643543 5.971440 29 C 6.588628 7.106424 8.299050 6.631703 5.513393 30 C 7.537523 8.025858 9.413644 7.669406 6.301427 31 C 8.921441 9.363830 10.722227 8.981410 7.721564 32 H 1.095001 2.806553 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642437 34 H 2.721662 1.089878 2.897596 4.203660 3.033420 35 H 2.160560 4.172268 3.510025 1.090488 2.737888 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766345 3.750257 39 H 3.735102 3.917190 2.133568 3.577498 4.908418 40 H 5.159418 5.044436 3.426072 5.645909 6.479877 41 H 5.604075 5.735670 3.423559 5.339432 6.999092 42 H 4.942016 2.860816 3.752146 6.229891 5.528748 43 H 4.948869 5.363844 7.158918 5.825762 3.494291 44 H 6.457709 4.456949 4.797638 7.243134 7.037786 45 H 6.334168 6.888160 8.583649 6.863386 4.839147 46 H 4.580901 5.215657 6.173645 4.623081 3.727995 47 H 8.291594 8.765654 10.410309 8.612318 6.866428 48 H 7.060377 7.543573 8.550328 6.972312 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767527 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402155 4.185294 6.869992 4.129253 4.805079 22 C 6.652196 7.247102 1.368375 8.007812 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745814 1.475049 9.258180 9.116979 25 C 4.534316 4.153489 7.384579 5.130854 4.785855 26 C 9.125831 9.106618 2.508050 10.487310 10.473693 27 C 8.099323 7.516243 2.484396 9.395453 8.888561 28 C 10.321825 10.101028 3.778910 11.674712 11.479463 29 C 9.422818 8.687780 3.763815 10.700590 10.047395 30 C 10.454173 9.913477 4.266662 11.770941 11.286169 31 C 11.808172 11.139183 5.704587 13.109488 12.500501 32 H 2.765964 3.846648 4.315005 3.985917 4.811554 33 H 4.123121 4.471001 3.659852 5.449165 5.722602 34 H 2.942018 4.210123 4.680888 4.229876 5.209930 35 H 4.551446 3.774431 4.071501 5.567599 4.933470 36 H 3.381185 2.958793 5.335362 4.156252 3.803235 37 H 4.574383 4.589653 4.290035 5.532067 5.540544 38 H 3.962680 2.851452 4.917951 5.012591 4.165489 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335580 4.693698 7.095114 3.997583 5.204940 43 H 7.567750 8.282183 2.213694 8.914860 9.544957 44 H 5.408564 4.672784 8.125194 5.877514 5.188412 45 H 9.249258 9.498272 2.735439 10.614100 10.840234 46 H 7.330653 6.551161 2.673433 8.581853 7.912477 47 H 11.257843 11.134430 4.655182 12.619673 12.511555 48 H 9.762010 8.771667 4.633878 10.984094 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837807 0.000000 23 C 4.756558 8.826138 0.000000 24 C 7.934566 2.536670 9.768390 0.000000 25 C 2.091530 7.702329 5.217801 8.162966 0.000000 26 C 9.018389 3.022556 11.072186 1.401369 9.328383 27 C 8.100316 3.766767 9.714151 1.400860 7.980631 28 C 10.094718 4.404357 12.174966 2.421965 10.202551 29 C 9.281124 4.948094 10.948984 2.422034 8.982068 30 C 10.212511 5.203012 12.118534 2.791751 10.044367 31 C 11.474860 6.616759 13.395557 4.229693 11.163327 32 H 4.769750 4.230483 4.838649 5.697222 5.924840 33 H 3.245722 3.817282 6.102043 4.692551 3.888682 34 H 2.642746 4.444865 5.188090 5.972087 4.134697 35 H 6.321338 4.870029 5.694108 4.863489 6.510870 36 H 5.984519 5.798458 4.302508 6.375355 6.461749 37 H 6.875138 4.677804 5.930648 5.330812 7.535792 38 H 3.770865 5.622290 5.056985 5.623110 3.251000 39 H 4.680503 7.217181 3.372257 7.354250 4.238035 40 H 4.581417 8.524505 2.163060 9.986852 5.829519 41 H 5.641854 9.388825 2.141541 9.781190 5.300079 42 H 1.081185 6.861983 4.882255 8.273771 3.152447 43 H 7.557573 1.079923 9.796758 2.941685 8.488374 44 H 3.135873 8.551678 5.751255 8.775023 1.080506 45 H 9.162958 2.726929 11.317272 2.161999 9.694861 46 H 7.454972 4.031111 8.803346 2.146696 7.218917 47 H 10.969159 5.068155 13.169608 3.406309 11.139307 48 H 9.610313 5.890344 11.100753 3.406712 9.086261 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805510 6.152550 8.075689 7.531568 8.391764 33 H 5.792707 4.971693 6.892150 6.216008 7.073047 34 H 7.002939 6.439704 8.235324 7.760979 8.568232 35 H 6.183878 4.662465 7.124318 5.845819 6.978319 36 H 7.651094 6.349425 8.708748 7.584968 8.678825 37 H 6.461461 5.534618 7.555089 6.775360 7.690712 38 H 6.962011 5.267260 7.824806 6.357214 7.560732 39 H 8.745051 6.945561 9.631532 8.025167 9.310939 40 H 11.157770 10.230836 12.393538 11.562809 12.578043 41 H 11.162446 9.422361 12.094513 10.502152 11.793640 42 H 9.287835 8.600875 10.443781 9.836373 10.691881 43 H 2.916088 4.304253 4.246765 5.302425 5.276892 44 H 9.947154 8.448696 10.720508 9.341183 10.442393 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398676 3.329164 0.000000 34 H 9.946925 2.562136 1.782539 0.000000 35 H 8.226901 3.061650 4.269610 4.699687 0.000000 36 H 9.963395 2.502391 4.747984 4.521843 1.777480 37 H 9.003313 2.488095 4.909166 4.831488 1.774752 38 H 8.741208 4.038719 2.568015 3.507107 3.450682 39 H 10.467929 4.301061 4.513786 4.670730 3.444614 40 H 13.943083 4.520721 6.127512 4.696261 6.453730 41 H 12.943853 5.785755 6.577198 6.217359 5.484673 42 H 12.000927 4.678423 3.636455 2.534656 6.707181 43 H 6.618957 5.166568 4.632179 5.206706 5.932627 44 H 11.473244 6.864982 4.778306 5.186492 7.124821 45 H 4.587349 6.825806 5.997164 7.006939 6.639311 46 H 4.600700 5.592620 4.468150 5.939844 3.822067 47 H 2.674357 8.951054 7.786834 9.075384 8.139044 48 H 2.673183 8.067996 6.701687 8.300870 6.074195 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963816 4.801232 0.000000 39 H 3.095570 4.632687 2.389880 0.000000 40 H 4.975488 6.200920 5.988353 4.955792 0.000000 41 H 4.460489 6.230148 4.724754 2.501792 4.297665 42 H 6.205221 6.991480 4.582164 5.346230 4.212521 43 H 6.842709 5.654937 6.600619 8.272140 9.365418 44 H 7.148530 8.296895 3.768047 4.598899 6.604831 45 H 7.950838 6.661195 7.482068 9.248864 11.196744 46 H 5.533336 4.945289 4.345995 5.923678 9.468862 47 H 9.689031 8.460616 8.859063 10.691134 13.301381 48 H 7.840450 7.199082 6.449732 8.003792 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127874 0.000000 43 H 10.431206 7.513232 0.000000 44 H 5.502917 4.168881 9.341033 0.000000 45 H 11.600605 9.310652 2.267046 10.392937 0.000000 46 H 8.400485 8.022866 4.774080 7.655367 4.295411 47 H 13.147645 11.271436 4.702730 11.667762 2.461252 48 H 10.446531 10.256060 6.322302 9.330878 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611647972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2253. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2458 957. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 2 cycles NFock= 2 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 0.000000718 -0.000003302 -0.000001953 2 9 0.000000503 -0.000002408 -0.000000119 3 9 -0.000000240 0.000001281 0.000000645 4 8 -0.000000344 0.000001368 0.000000653 5 7 0.000000137 -0.000001179 0.000003062 6 7 0.000000242 -0.000000238 -0.000001466 7 7 -0.000000236 0.000000333 0.000003938 8 7 -0.000000001 -0.000001186 0.000005244 9 7 -0.000000454 0.000002765 -0.000001130 10 6 0.000000124 0.000000030 0.000000291 11 6 0.000000207 -0.000000470 -0.000001550 12 6 0.000000184 -0.000001392 0.000001476 13 6 -0.000000002 0.000000379 0.000000349 14 6 -0.000000039 0.000001022 -0.000002765 15 6 0.000000295 -0.000000946 -0.000001667 16 6 0.000000030 -0.000000935 0.000000312 17 6 -0.000000549 0.000001937 0.000000488 18 6 0.000000307 -0.000001123 -0.000001820 19 6 0.000000069 -0.000000592 0.000000144 20 6 -0.000000564 0.000002229 0.000000834 21 6 0.000000044 -0.000001978 0.000003921 22 6 0.000000738 -0.000002677 -0.000001984 23 6 -0.000000187 0.000000998 0.000000509 24 6 0.000000093 -0.000000329 -0.000001585 25 6 -0.000000452 0.000000011 0.000005307 26 6 0.000000315 -0.000001097 -0.000002007 27 6 -0.000000206 0.000001274 -0.000001019 28 6 0.000000192 -0.000000335 -0.000001828 29 6 -0.000000404 0.000002080 -0.000000926 30 6 -0.000000127 0.000001296 -0.000001376 31 6 -0.000000415 0.000002072 -0.000001176 32 1 0.000000397 -0.000001452 -0.000001928 33 1 0.000000190 -0.000001426 0.000001589 34 1 0.000000448 -0.000002597 0.000001046 35 1 -0.000000255 0.000002012 -0.000002396 36 1 -0.000000152 0.000001483 -0.000002693 37 1 0.000000110 0.000000671 -0.000004021 38 1 -0.000000439 0.000001557 0.000001896 39 1 -0.000000603 0.000002906 0.000000838 40 1 0.000000343 -0.000001595 0.000000075 41 1 -0.000000752 0.000003477 0.000001015 42 1 0.000000413 -0.000003159 0.000003476 43 1 0.000000898 -0.000003738 -0.000002044 44 1 -0.000000584 0.000001016 0.000006227 45 1 0.000000640 -0.000002362 -0.000002412 46 1 -0.000000322 0.000001932 -0.000000753 47 1 0.000000336 -0.000000966 -0.000002177 48 1 -0.000000650 0.000003353 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001708 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 0.000000038 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= 1.77D-11 DEPred=-2.23D-12 R=-7.97D+00 Trust test=-7.97D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00049 0.00284 0.00386 0.00461 0.00564 Eigenvalues --- 0.00798 0.00953 0.01291 0.01415 0.01485 Eigenvalues --- 0.01547 0.01817 0.01928 0.02090 0.02102 Eigenvalues --- 0.02148 0.02152 0.02183 0.02185 0.02190 Eigenvalues --- 0.02198 0.02207 0.02209 0.02216 0.02239 Eigenvalues --- 0.02264 0.02274 0.02282 0.02306 0.02410 Eigenvalues --- 0.02498 0.02541 0.02586 0.02823 0.04034 Eigenvalues --- 0.04886 0.05138 0.05356 0.05643 0.05699 Eigenvalues --- 0.05725 0.05815 0.06736 0.07096 0.07119 Eigenvalues --- 0.07806 0.08479 0.08771 0.09236 0.12462 Eigenvalues --- 0.14331 0.15064 0.15942 0.15966 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16031 0.16063 0.16110 0.16327 0.17224 Eigenvalues --- 0.17524 0.19600 0.20446 0.21062 0.22072 Eigenvalues --- 0.22481 0.22743 0.23294 0.23860 0.24093 Eigenvalues --- 0.24259 0.24526 0.24905 0.24955 0.25002 Eigenvalues --- 0.25398 0.25722 0.25982 0.26936 0.27765 Eigenvalues --- 0.28438 0.28937 0.29779 0.31025 0.31575 Eigenvalues --- 0.32709 0.33786 0.34009 0.34216 0.34564 Eigenvalues --- 0.34575 0.34624 0.34800 0.34930 0.35143 Eigenvalues --- 0.35476 0.35499 0.35571 0.35581 0.35640 Eigenvalues --- 0.35673 0.35730 0.35909 0.36128 0.36386 Eigenvalues --- 0.37306 0.39904 0.40777 0.41979 0.42492 Eigenvalues --- 0.42958 0.43466 0.44308 0.45882 0.45973 Eigenvalues --- 0.46729 0.46737 0.47315 0.47523 0.47645 Eigenvalues --- 0.48040 0.49342 0.49576 0.50337 0.52541 Eigenvalues --- 0.52934 0.53296 0.54856 0.56640 0.60425 Eigenvalues --- 0.64466 0.65673 1.29755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.36343332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35132 0.64868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 -0.00000 3.29674 R2 3.24141 0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04941 0.00000 -0.00000 0.00000 -0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 -0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 -0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 -0.00000 0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 -0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 -0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 0.00000 -0.00000 0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 -0.00000 0.00000 -0.00000 1.91863 A33 1.90304 0.00000 -0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 -0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 0.00000 -0.00000 0.00000 0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 -0.00000 0.00000 0.00000 2.09232 A45 2.00345 0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 0.00000 -0.00000 0.00000 0.00000 2.07640 A47 2.20331 -0.00000 0.00000 -0.00000 0.00000 2.20331 A48 2.04214 0.00000 -0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 -0.00000 0.00000 0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 -0.00000 0.00000 0.00000 2.09167 A54 1.92503 -0.00000 0.00000 -0.00000 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-3.13882 D115 3.13973 0.00000 -0.00000 0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 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 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.833686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550570 2.613064 2 9 0 -3.555510 -0.924501 1.740370 3 9 0 -6.938734 -0.986761 -1.491342 4 8 0 -0.783482 0.306945 -1.221738 5 7 0 -2.203945 2.004663 0.784568 6 7 0 1.569244 -1.036892 0.238649 7 7 0 -1.994791 2.742641 -0.325206 8 7 0 -3.829923 3.466257 0.764820 9 7 0 8.696933 0.780170 -1.731246 10 6 0 -1.506684 -0.179440 -0.116628 11 6 0 -0.867546 -1.537788 0.291035 12 6 0 -1.387872 0.834092 1.047029 13 6 0 -2.976267 -0.397495 -0.489794 14 6 0 -0.783494 -2.491102 -0.903682 15 6 0 0.498766 -1.349440 0.899626 16 6 0 -3.934638 -0.764446 0.453128 17 6 0 -3.420278 -0.237461 -1.803048 18 6 0 2.669161 -0.932607 1.066607 19 6 0 -5.270055 -0.968569 0.152849 20 6 0 -4.752030 -0.433260 -2.158137 21 6 0 -3.306804 2.438549 1.412969 22 6 0 2.416283 -1.173659 2.389633 23 6 0 -5.651807 -0.795546 -1.168971 24 6 0 3.973954 -0.574160 0.479409 25 6 0 -2.993646 3.608029 -0.292535 26 6 0 5.158123 -0.666340 1.223104 27 6 0 4.034361 -0.132099 -0.848501 28 6 0 6.375392 -0.316868 0.660549 29 6 0 5.247182 0.218381 -1.422437 30 6 0 6.421056 0.127667 -0.666455 31 6 0 7.681724 0.489087 -1.256174 32 1 0 -1.519435 -1.969356 1.057728 33 1 0 -0.343564 1.144348 1.131961 34 1 0 -1.718983 0.407358 1.993653 35 1 0 -0.125215 -2.073250 -1.666067 36 1 0 -1.773569 -2.651008 -1.336584 37 1 0 -0.383519 -3.455326 -0.583067 38 1 0 -1.026598 1.241785 -1.341634 39 1 0 -2.695065 0.039497 -2.559111 40 1 0 -5.980302 -1.249143 0.920328 41 1 0 -5.093592 -0.310043 -3.178667 42 1 0 -3.674880 1.985477 2.323028 43 1 0 3.095588 -1.143327 3.228597 44 1 0 -3.115188 4.364812 -1.054113 45 1 0 5.135376 -1.024799 2.246401 46 1 0 3.117519 -0.064944 -1.422044 47 1 0 7.289582 -0.391401 1.238451 48 1 0 5.290860 0.562659 -2.449598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531221 4.239656 6.295513 0.000000 5 N 4.975506 3.364563 6.045380 2.987512 0.000000 6 N 2.561245 5.341432 8.682227 3.077977 4.877093 7 N 5.885785 4.488917 6.301657 2.864203 1.349057 8 N 7.045054 4.506191 5.880845 4.817517 2.186425 9 N 9.345237 12.848361 15.737016 9.505883 11.254237 10 C 3.802579 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569799 2.876112 6.369529 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953231 4.138758 6.363596 2.816066 5.007971 15 C 1.744557 4.162280 7.820784 2.981267 4.309047 16 C 5.225259 1.351425 3.585384 3.725969 3.282243 17 C 6.219611 3.611942 3.610836 2.754450 3.633504 18 C 2.535012 6.261034 9.942720 4.323628 5.696864 19 C 6.536647 2.337056 2.342687 4.862691 4.317431 20 C 7.373750 4.107473 2.352158 4.144167 4.593008 21 C 5.820240 3.388089 5.775698 4.225231 1.341433 22 C 1.715280 6.012149 10.129820 5.047047 5.833050 23 C 7.480530 3.588225 1.340398 4.991880 4.852344 24 C 3.981055 7.642354 11.096884 5.128688 6.701483 25 C 7.009125 4.999222 6.173569 4.079878 2.086759 26 C 4.698480 8.732789 12.401807 6.498246 7.843890 27 C 4.972888 8.058306 11.025085 4.852183 6.793315 28 C 6.073749 10.007898 13.503530 7.428433 8.888751 29 C 6.290311 9.423211 12.245556 6.034652 7.973767 30 C 6.755956 10.316575 13.431544 7.228129 8.945346 31 C 8.189652 11.715500 14.696640 8.467235 10.207254 32 H 2.789401 2.388163 6.068941 3.304411 4.041781 33 H 3.266419 3.868707 7.410777 2.536666 2.078904 34 H 3.217476 2.282725 6.429196 3.350222 2.061178 35 H 4.400462 4.968939 6.901813 2.509197 5.191927 36 H 4.818617 3.952694 5.428867 3.121369 5.134178 37 H 3.891814 4.675998 7.063258 3.836998 5.915729 38 H 5.159589 4.537283 6.319983 0.973348 2.547325 39 H 6.418937 4.489454 4.494670 2.348243 3.909382 40 H 6.954116 2.580209 2.608369 5.832392 4.986638 41 H 8.326052 5.190393 2.590282 4.773604 5.423575 42 H 5.677797 2.970136 5.834069 4.872681 2.128586 43 H 2.451420 6.819076 11.090083 6.079141 6.630849 44 H 7.964974 5.998320 6.591662 4.683080 3.127525 45 H 4.424147 8.706183 12.639473 6.988162 8.073427 46 H 4.904786 7.434313 10.098651 3.923803 6.121305 47 H 6.774656 10.869781 14.500041 8.468446 9.801744 48 H 7.116455 9.900795 12.364543 6.202472 8.289229 6 7 8 9 10 6 N 0.000000 7 N 5.225433 0.000000 8 N 7.050263 2.253771 0.000000 9 N 7.614864 10.960895 13.052492 0.000000 10 C 3.212908 2.969901 4.411972 10.375049 0.000000 11 C 2.488290 4.469062 5.834434 10.046980 1.555570 12 C 3.591461 2.427744 3.601604 10.460641 1.547727 13 C 4.647701 3.294061 4.151068 11.797954 1.531821 14 C 2.992495 5.403142 6.895996 10.063031 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534462 16 C 5.514793 4.082704 4.243461 12.911775 2.561604 17 C 5.450041 3.618984 4.525405 12.160080 2.551318 18 C 1.380655 6.098938 7.853609 6.862625 4.405109 19 C 6.840178 4.972823 4.702784 14.201573 3.854647 20 C 6.787302 4.587848 4.959858 13.510340 3.842455 21 C 6.101930 2.198886 1.322852 12.519026 3.526182 22 C 2.315796 6.493484 7.948832 7.761807 4.760198 23 C 7.360925 5.157953 5.022129 14.445948 4.320771 24 C 2.460633 6.875645 8.792436 5.387740 5.527065 25 C 6.532795 1.321996 1.355529 12.113477 4.072704 26 C 3.739854 8.073574 9.903199 4.831538 6.815541 27 C 2.842067 6.699899 8.797610 4.832293 5.589370 28 C 4.878062 8.966174 10.884455 3.509093 7.921490 29 C 4.226363 7.747385 9.885678 3.508811 6.890435 30 C 5.071045 8.819355 10.875537 2.595989 7.952715 31 C 6.474992 9.978986 12.060928 1.158047 9.282905 32 H 3.328711 4.933699 5.913547 10.941318 2.140811 33 H 3.035563 2.721108 4.204849 9.490056 2.159684 34 H 3.997290 3.302533 3.914456 11.068205 2.200611 35 H 2.751940 5.337231 7.093674 9.272354 2.809935 36 H 4.032509 5.492111 6.787152 11.025432 2.769146 37 H 3.215171 6.409172 7.848746 10.085255 3.494352 38 H 3.798428 2.055017 4.152596 9.742276 1.936750 39 H 5.212524 3.575990 4.907047 11.446029 2.725052 40 H 7.583230 5.776677 5.184912 15.052249 4.715167 41 H 7.523280 5.202278 5.604319 13.909069 4.717950 42 H 6.401577 3.226319 2.155171 13.074849 3.916613 43 H 3.358696 7.324085 8.676472 7.724956 5.770659 44 H 7.265916 2.101911 2.150991 12.362620 4.910844 45 H 4.092494 8.464399 10.136136 5.635981 7.100387 46 H 2.469765 5.934754 8.094362 5.651521 4.806295 47 H 5.842819 9.923046 11.779187 3.488884 8.902553 48 H 4.861653 7.895954 10.097131 3.487790 7.224961 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840831 4.494068 17 C 3.548588 3.660852 1.395491 3.583349 4.888747 18 C 3.670975 4.425057 5.880442 4.269869 2.216360 19 C 4.441305 4.372698 2.449608 4.854234 5.829411 20 C 4.723097 4.816308 2.436798 4.643022 6.144930 21 C 4.797913 2.527943 3.431167 6.002951 5.393954 22 C 3.914108 4.506135 6.162234 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161953 6.512714 24 C 4.940059 5.572660 7.019696 5.312336 3.585327 25 C 5.598240 3.473855 4.010416 6.515955 6.180185 26 C 6.159290 6.718061 8.317127 6.569306 4.720262 27 C 5.225246 5.824703 7.024814 5.364669 4.127748 28 C 7.354409 7.857629 9.422490 7.643544 5.971440 29 C 6.588627 7.106426 8.299051 6.631701 5.513392 30 C 7.537523 8.025860 9.413644 7.669405 6.301427 31 C 8.921440 9.363832 10.722227 8.981409 7.721564 32 H 1.095001 2.806553 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897596 4.203660 3.033421 35 H 2.160560 4.172268 3.510025 1.090488 2.737888 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766344 3.750257 39 H 3.735102 3.917190 2.133568 3.577496 4.908418 40 H 5.159419 5.044436 3.426072 5.645909 6.479877 41 H 5.604075 5.735670 3.423559 5.339431 6.999092 42 H 4.942016 2.860816 3.752143 6.229890 5.528749 43 H 4.948869 5.363846 7.158919 5.825762 3.494291 44 H 6.457709 4.456949 4.797637 7.243133 7.037786 45 H 6.334168 6.888159 8.583649 6.863387 4.839147 46 H 4.580900 5.215662 6.173646 4.623077 3.727995 47 H 8.291595 8.765654 10.410309 8.612319 6.866428 48 H 7.060377 7.543576 8.550329 6.972309 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767527 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402153 4.185293 6.869994 4.129251 4.805077 22 C 6.652196 7.247102 1.368375 8.007813 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745814 1.475049 9.258180 9.116978 25 C 4.534315 4.153488 7.384581 5.130853 4.785855 26 C 9.125831 9.106618 2.508050 10.487310 10.473693 27 C 8.099324 7.516243 2.484396 9.395453 8.888561 28 C 10.321825 10.101028 3.778910 11.674712 11.479462 29 C 9.422819 8.687780 3.763815 10.700591 10.047394 30 C 10.454173 9.913477 4.266662 11.770942 11.286169 31 C 11.808172 11.139183 5.704587 13.109489 12.500501 32 H 2.765964 3.846648 4.315005 3.985917 4.811554 33 H 4.123121 4.471001 3.659853 5.449165 5.722602 34 H 2.942018 4.210123 4.680890 4.229876 5.209930 35 H 4.551446 3.774430 4.071500 5.567599 4.933469 36 H 3.381184 2.958792 5.335361 4.156252 3.803234 37 H 4.574383 4.589652 4.290035 5.532067 5.540543 38 H 3.962680 2.851452 4.917951 5.012591 4.165489 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335577 4.693696 7.095116 3.997580 5.204938 43 H 7.567751 8.282183 2.213694 8.914861 9.544957 44 H 5.408563 4.672783 8.125195 5.877513 5.188412 45 H 9.249258 9.498271 2.735439 10.614100 10.840234 46 H 7.330654 6.551161 2.673433 8.581854 7.912477 47 H 11.257843 11.134430 4.655182 12.619673 12.511554 48 H 9.762011 8.771668 4.633878 10.984094 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837810 0.000000 23 C 4.756556 8.826139 0.000000 24 C 7.934568 2.536670 9.768390 0.000000 25 C 2.091530 7.702331 5.217800 8.162968 0.000000 26 C 9.018390 3.022556 11.072186 1.401369 9.328383 27 C 8.100320 3.766767 9.714151 1.400860 7.980635 28 C 10.094719 4.404357 12.174966 2.421965 10.202551 29 C 9.281128 4.948094 10.948984 2.422034 8.982072 30 C 10.212513 5.203012 12.118534 2.791751 10.044369 31 C 11.474862 6.616759 13.395557 4.229693 11.163329 32 H 4.769749 4.230483 4.838648 5.697222 5.924840 33 H 3.245722 3.817283 6.102043 4.692552 3.888682 34 H 2.642746 4.444867 5.188090 5.972088 4.134697 35 H 6.321337 4.870029 5.694107 4.863488 6.510869 36 H 5.984517 5.798458 4.302508 6.375354 6.461747 37 H 6.875137 4.677804 5.930647 5.330811 7.535791 38 H 3.770864 5.622291 5.056985 5.623110 3.250999 39 H 4.680502 7.217181 3.372257 7.354249 4.238035 40 H 4.581415 8.524506 2.163060 9.986852 5.829518 41 H 5.641852 9.388825 2.141541 9.781189 5.300078 42 H 1.081185 6.861986 4.882252 8.273774 3.152447 43 H 7.557576 1.079923 9.796758 2.941685 8.488376 44 H 3.135873 8.551679 5.751254 8.775024 1.080506 45 H 9.162957 2.726928 11.317272 2.161999 9.694859 46 H 7.454978 4.031111 8.803346 2.146696 7.218923 47 H 10.969160 5.068154 13.169608 3.406309 11.139306 48 H 9.610318 5.890344 11.100753 3.406712 9.086267 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805510 6.152550 8.075689 7.531567 8.391764 33 H 5.792707 4.971697 6.892151 6.216011 7.073049 34 H 7.002939 6.439706 8.235324 7.760981 8.568234 35 H 6.183879 4.662462 7.124318 5.845817 6.978318 36 H 7.651095 6.349423 8.708749 7.584966 8.678824 37 H 6.461462 5.534615 7.555090 6.775357 7.690711 38 H 6.962010 5.267262 7.824806 6.357216 7.560732 39 H 8.745051 6.945560 9.631531 8.025167 9.310939 40 H 11.157770 10.230837 12.393538 11.562810 12.578043 41 H 11.162446 9.422360 12.094512 10.502151 11.793639 42 H 9.287836 8.600879 10.443782 9.836377 10.691884 43 H 2.916088 4.304254 4.246765 5.302426 5.276893 44 H 9.947154 8.448700 10.720508 9.341187 10.442395 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398678 3.329164 0.000000 34 H 9.946926 2.562137 1.782539 0.000000 35 H 8.226900 3.061650 4.269610 4.699687 0.000000 36 H 9.963394 2.502391 4.747984 4.521843 1.777480 37 H 9.003312 2.488095 4.909167 4.831488 1.774752 38 H 8.741209 4.038719 2.568015 3.507107 3.450682 39 H 10.467929 4.301060 4.513786 4.670730 3.444613 40 H 13.943083 4.520721 6.127512 4.696261 6.453730 41 H 12.943852 5.785755 6.577199 6.217359 5.484672 42 H 12.000930 4.678422 3.636455 2.534656 6.707180 43 H 6.618957 5.166568 4.632181 5.206707 5.932626 44 H 11.473246 6.864982 4.778306 5.186492 7.124820 45 H 4.587349 6.825807 5.997162 7.006939 6.639312 46 H 4.600699 5.592619 4.468156 5.939848 3.822062 47 H 2.674357 8.951055 7.786834 9.075384 8.139045 48 H 2.673183 8.067996 6.701691 8.300873 6.074192 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801232 0.000000 39 H 3.095569 4.632686 2.389881 0.000000 40 H 4.975488 6.200920 5.988353 4.955792 0.000000 41 H 4.460487 6.230147 4.724755 2.501792 4.297665 42 H 6.205219 6.991479 4.582163 5.346228 4.212518 43 H 6.842709 5.654937 6.600620 8.272140 9.365419 44 H 7.148529 8.296894 3.768046 4.598899 6.604830 45 H 7.950839 6.661198 7.482066 9.248863 11.196745 46 H 5.533332 4.945284 4.345999 5.923678 9.468863 47 H 9.689032 8.460618 8.859062 10.691133 13.301381 48 H 7.840447 7.199078 6.449735 8.003792 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127871 0.000000 43 H 10.431206 7.513235 0.000000 44 H 5.502916 4.168881 9.341035 0.000000 45 H 11.600605 9.310652 2.267045 10.392935 0.000000 46 H 8.400485 8.022871 4.774081 7.655373 4.295411 47 H 13.147645 11.271437 4.702729 11.667761 2.461252 48 H 10.446531 10.256065 6.322303 9.330884 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611216667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3125. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-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 2.32D-15 for 2308 2046. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000739 -0.000003142 -0.000001933 2 9 0.000000517 -0.000002422 -0.000000128 3 9 -0.000000282 0.000001294 0.000000643 4 8 -0.000000342 0.000001379 0.000000680 5 7 0.000000048 -0.000001196 0.000003092 6 7 0.000000149 -0.000000263 -0.000001528 7 7 -0.000000325 0.000000187 0.000003831 8 7 0.000000020 -0.000001205 0.000005330 9 7 -0.000000472 0.000002761 -0.000001102 10 6 0.000000058 0.000000019 0.000000261 11 6 0.000000185 -0.000000464 -0.000001567 12 6 0.000000200 -0.000001432 0.000001451 13 6 -0.000000055 0.000000358 0.000000369 14 6 -0.000000039 0.000001017 -0.000002759 15 6 0.000000353 -0.000001059 -0.000001716 16 6 0.000000109 -0.000000893 0.000000208 17 6 -0.000000497 0.000001928 0.000000576 18 6 0.000000285 -0.000001130 -0.000001766 19 6 0.000000075 -0.000000599 0.000000172 20 6 -0.000000524 0.000002257 0.000000799 21 6 0.000000113 -0.000001908 0.000003944 22 6 0.000000709 -0.000002728 -0.000001904 23 6 -0.000000209 0.000000979 0.000000547 24 6 0.000000167 -0.000000320 -0.000001570 25 6 -0.000000393 0.000000096 0.000005325 26 6 0.000000348 -0.000001197 -0.000002014 27 6 -0.000000216 0.000001379 -0.000001034 28 6 0.000000199 -0.000000395 -0.000001924 29 6 -0.000000337 0.000002178 -0.000000887 30 6 -0.000000103 0.000001305 -0.000001377 31 6 -0.000000471 0.000002058 -0.000001166 32 1 0.000000405 -0.000001438 -0.000001919 33 1 0.000000200 -0.000001425 0.000001593 34 1 0.000000451 -0.000002594 0.000001042 35 1 -0.000000264 0.000002002 -0.000002393 36 1 -0.000000137 0.000001477 -0.000002686 37 1 0.000000114 0.000000669 -0.000004019 38 1 -0.000000434 0.000001555 0.000001883 39 1 -0.000000621 0.000002906 0.000000838 40 1 0.000000338 -0.000001596 0.000000076 41 1 -0.000000764 0.000003484 0.000001002 42 1 0.000000442 -0.000003134 0.000003453 43 1 0.000000886 -0.000003723 -0.000002055 44 1 -0.000000586 0.000001025 0.000006218 45 1 0.000000644 -0.000002418 -0.000002441 46 1 -0.000000353 0.000001986 -0.000000742 47 1 0.000000338 -0.000001023 -0.000002192 48 1 -0.000000665 0.000003406 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000060 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= -1.41D-11 DEPred=-2.83D-12 R= 4.97D+00 Trust test= 4.97D+00 RLast= 9.19D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00104 0.00260 0.00387 0.00502 0.00569 Eigenvalues --- 0.00821 0.00947 0.01248 0.01422 0.01475 Eigenvalues --- 0.01542 0.01820 0.01922 0.02089 0.02103 Eigenvalues --- 0.02148 0.02152 0.02182 0.02185 0.02188 Eigenvalues --- 0.02198 0.02207 0.02209 0.02217 0.02239 Eigenvalues --- 0.02265 0.02273 0.02282 0.02304 0.02460 Eigenvalues --- 0.02478 0.02515 0.02582 0.02823 0.04048 Eigenvalues --- 0.04882 0.05090 0.05345 0.05640 0.05683 Eigenvalues --- 0.05719 0.05819 0.06695 0.06884 0.06975 Eigenvalues --- 0.07766 0.08429 0.08709 0.09226 0.12387 Eigenvalues --- 0.14057 0.14945 0.15856 0.15949 0.15983 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16030 0.16051 0.16096 0.16287 0.17190 Eigenvalues --- 0.17434 0.19511 0.20468 0.20823 0.22072 Eigenvalues --- 0.22476 0.22744 0.23264 0.23829 0.24076 Eigenvalues --- 0.24246 0.24497 0.24898 0.24936 0.25000 Eigenvalues --- 0.25397 0.25732 0.25968 0.26883 0.27723 Eigenvalues --- 0.28280 0.28947 0.29755 0.30920 0.31538 Eigenvalues --- 0.32664 0.33734 0.33909 0.34160 0.34553 Eigenvalues --- 0.34569 0.34613 0.34775 0.34924 0.35053 Eigenvalues --- 0.35474 0.35496 0.35548 0.35556 0.35630 Eigenvalues --- 0.35659 0.35718 0.35903 0.36124 0.36360 Eigenvalues --- 0.37220 0.39881 0.40455 0.41970 0.42442 Eigenvalues --- 0.42846 0.43454 0.44218 0.45800 0.45958 Eigenvalues --- 0.46674 0.46750 0.47270 0.47499 0.47654 Eigenvalues --- 0.48011 0.49151 0.49401 0.50173 0.52490 Eigenvalues --- 0.52917 0.53236 0.54845 0.56640 0.60333 Eigenvalues --- 0.64128 0.65641 1.29643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.19998323D-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: 0.34268 0.65732 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 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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=-7.041514D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757909 -1.550576 2.613062 2 9 0 -3.555507 -0.924498 1.740372 3 9 0 -6.938737 -0.986758 -1.491334 4 8 0 -0.783483 0.306940 -1.221743 5 7 0 -2.203940 2.004663 0.784564 6 7 0 1.569243 -1.036895 0.238648 7 7 0 -1.994790 2.742638 -0.325213 8 7 0 -3.829914 3.466262 0.764819 9 7 0 8.696932 0.780181 -1.731239 10 6 0 -1.506684 -0.179442 -0.116631 11 6 0 -0.867547 -1.537791 0.291032 12 6 0 -1.387869 0.834091 1.047024 13 6 0 -2.976268 -0.397496 -0.489794 14 6 0 -0.783495 -2.491105 -0.903684 15 6 0 0.498765 -1.349444 0.899624 16 6 0 -3.934638 -0.764445 0.453130 17 6 0 -3.420281 -0.237464 -1.803048 18 6 0 2.669160 -0.932610 1.066607 19 6 0 -5.270056 -0.968566 0.152854 20 6 0 -4.752034 -0.433261 -2.158134 21 6 0 -3.306795 2.438553 1.412969 22 6 0 2.416282 -1.173662 2.389632 23 6 0 -5.651810 -0.795545 -1.168965 24 6 0 3.973952 -0.574161 0.479409 25 6 0 -2.993642 3.608028 -0.292540 26 6 0 5.158121 -0.666343 1.223105 27 6 0 4.034360 -0.132095 -0.848498 28 6 0 6.375390 -0.316868 0.660552 29 6 0 5.247181 0.218389 -1.422433 30 6 0 6.421055 0.127672 -0.666452 31 6 0 7.681723 0.489096 -1.256168 32 1 0 -1.519436 -1.969358 1.057725 33 1 0 -0.343560 1.144346 1.131954 34 1 0 -1.718978 0.407359 1.993650 35 1 0 -0.125215 -2.073253 -1.666069 36 1 0 -1.773570 -2.651010 -1.336587 37 1 0 -0.383522 -3.455329 -0.583070 38 1 0 -1.026599 1.241780 -1.341639 39 1 0 -2.695069 0.039492 -2.559112 40 1 0 -5.980301 -1.249138 0.920335 41 1 0 -5.093598 -0.310046 -3.178663 42 1 0 -3.674869 1.985485 2.323030 43 1 0 3.095586 -1.143331 3.228596 44 1 0 -3.115185 4.364810 -1.054119 45 1 0 5.135374 -1.024806 2.246400 46 1 0 3.117518 -0.064938 -1.422041 47 1 0 7.289581 -0.391402 1.238453 48 1 0 5.290859 0.562670 -2.449593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531224 4.239656 6.295513 0.000000 5 N 4.975508 3.364563 6.045379 2.987512 0.000000 6 N 2.561245 5.341430 8.682228 3.077979 4.877090 7 N 5.885788 4.488916 6.301654 2.864202 1.349057 8 N 7.045054 4.506193 5.880850 4.817519 2.186425 9 N 9.345237 12.848357 15.737019 9.505883 11.254227 10 C 3.802580 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114779 6.351364 2.387172 3.818180 12 C 3.569800 2.876112 6.369528 2.406340 1.450895 13 C 4.990129 2.363660 4.129343 2.416669 2.826808 14 C 3.953230 4.138761 6.363599 2.816064 5.007971 15 C 1.744557 4.162278 7.820784 2.981269 4.309046 16 C 5.225257 1.351425 3.585384 3.725969 3.282243 17 C 6.219611 3.611942 3.610836 2.754450 3.633504 18 C 2.535012 6.261031 9.942720 4.323630 5.696861 19 C 6.536644 2.337056 2.342687 4.862691 4.317431 20 C 7.373749 4.107473 2.352158 4.144167 4.593008 21 C 5.820240 3.388092 5.775702 4.225232 1.341433 22 C 1.715280 6.012145 10.129818 5.047050 5.833048 23 C 7.480529 3.588225 1.340397 4.991880 4.852344 24 C 3.981055 7.642351 11.096885 5.128689 6.701478 25 C 7.009127 4.999222 6.173568 4.079878 2.086759 26 C 4.698480 8.732785 12.401807 6.498248 7.843885 27 C 4.972888 8.058302 11.025087 4.852182 6.793307 28 C 6.073749 10.007894 13.503531 7.428434 8.888745 29 C 6.290311 9.423207 12.245559 6.034652 7.973757 30 C 6.755956 10.316571 13.431546 7.228129 8.945338 31 C 8.189652 11.715495 14.696642 8.467235 10.207245 32 H 2.789400 2.388164 6.068940 3.304411 4.041783 33 H 3.266423 3.868707 7.410777 2.536666 2.078904 34 H 3.217476 2.282724 6.429195 3.350222 2.061178 35 H 4.400462 4.968942 6.901818 2.509195 5.191926 36 H 4.818617 3.952698 5.428871 3.121366 5.134178 37 H 3.891813 4.676000 7.063260 3.836996 5.915730 38 H 5.159592 4.537283 6.319982 0.973348 2.547324 39 H 6.418938 4.489454 4.494670 2.348243 3.909382 40 H 6.954112 2.580209 2.608369 5.832392 4.986638 41 H 8.326052 5.190393 2.590282 4.773604 5.423575 42 H 5.677796 2.970141 5.834075 4.872683 2.128586 43 H 2.451420 6.819072 11.090081 6.079143 6.630847 44 H 7.964977 5.998320 6.591660 4.683080 3.127525 45 H 4.424147 8.706179 12.639473 6.988164 8.073425 46 H 4.904787 7.434310 10.098654 3.923802 6.121296 47 H 6.774656 10.869777 14.500042 8.468448 9.801739 48 H 7.116454 9.900792 12.364547 6.202471 8.289218 6 7 8 9 10 6 N 0.000000 7 N 5.225432 0.000000 8 N 7.050261 2.253771 0.000000 9 N 7.614865 10.960888 13.052479 0.000000 10 C 3.212907 2.969900 4.411974 10.375047 0.000000 11 C 2.488290 4.469061 5.834436 10.046981 1.555570 12 C 3.591458 2.427744 3.601604 10.460633 1.547727 13 C 4.647702 3.294060 4.151071 11.797953 1.531822 14 C 2.992496 5.403141 6.895998 10.063034 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534462 16 C 5.514793 4.082702 4.243465 12.911773 2.561605 17 C 5.450043 3.618982 4.525409 12.160083 2.551318 18 C 1.380655 6.098937 7.853605 6.862625 4.405109 19 C 6.840178 4.972821 4.702787 14.201572 3.854648 20 C 6.787303 4.587846 4.959863 13.510343 3.842455 21 C 6.101927 2.198886 1.322852 12.519013 3.526184 22 C 2.315796 6.493485 7.948829 7.761807 4.760198 23 C 7.360926 5.157950 5.022133 14.445949 4.320771 24 C 2.460633 6.875642 8.792429 5.387740 5.527064 25 C 6.532793 1.321996 1.355529 12.113467 4.072705 26 C 3.739854 8.073573 9.903193 4.831538 6.815540 27 C 2.842068 6.699893 8.797601 4.832293 5.589368 28 C 4.878062 8.966171 10.884447 3.509093 7.921489 29 C 4.226363 7.747378 9.885667 3.508811 6.890433 30 C 5.071045 8.819349 10.875527 2.595988 7.952714 31 C 6.474992 9.978979 12.060916 1.158047 9.282903 32 H 3.328711 4.933699 5.913550 10.941319 2.140811 33 H 3.035559 2.721109 4.204849 9.490046 2.159684 34 H 3.997286 3.302533 3.914456 11.068196 2.200611 35 H 2.751940 5.337229 7.093676 9.272357 2.809935 36 H 4.032509 5.492108 6.787155 11.025435 2.769146 37 H 3.215173 6.409171 7.848748 10.085260 3.494352 38 H 3.798429 2.055016 4.152597 9.742274 1.936750 39 H 5.212526 3.575988 4.907051 11.446033 2.725052 40 H 7.583229 5.776675 5.184915 15.052247 4.715167 41 H 7.523282 5.202275 5.604324 13.909074 4.717951 42 H 6.401573 3.226320 2.155171 13.074835 3.916616 43 H 3.358696 7.324086 8.676468 7.724955 5.770659 44 H 7.265915 2.101911 2.150991 12.362611 4.910844 45 H 4.092494 8.464400 10.136132 5.635981 7.100386 46 H 2.469766 5.934745 8.094352 5.651521 4.806292 47 H 5.842819 9.923044 11.779179 3.488884 8.902553 48 H 4.861653 7.895944 10.097118 3.487789 7.224959 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840834 4.494067 17 C 3.548588 3.660852 1.395491 3.583349 4.888748 18 C 3.670975 4.425053 5.880441 4.269869 2.216360 19 C 4.441305 4.372698 2.449608 4.854237 5.829410 20 C 4.723097 4.816308 2.436798 4.643023 6.144930 21 C 4.797915 2.527943 3.431170 6.002954 5.393953 22 C 3.914108 4.506133 6.162234 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161956 6.512714 24 C 4.940059 5.572655 7.019696 5.312338 3.585327 25 C 5.598240 3.473855 4.010416 6.515955 6.180185 26 C 6.159290 6.718057 8.317126 6.569307 4.720261 27 C 5.225247 5.824696 7.024814 5.364672 4.127748 28 C 7.354409 7.857624 9.422490 7.643545 5.971440 29 C 6.588628 7.106419 8.299050 6.631705 5.513393 30 C 7.537523 8.025853 9.413644 7.669408 6.301427 31 C 8.921441 9.363824 10.722227 8.981412 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721663 1.089878 2.897596 4.203661 3.033419 35 H 2.160560 4.172267 3.510027 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766343 3.750258 39 H 3.735102 3.917190 2.133568 3.577496 4.908419 40 H 5.159419 5.044436 3.426072 5.645912 6.479876 41 H 5.604075 5.735670 3.423559 5.339432 6.999093 42 H 4.942018 2.860816 3.752148 6.229894 5.528747 43 H 4.948869 5.363843 7.158918 5.825762 3.494291 44 H 6.457709 4.456949 4.797637 7.243133 7.037786 45 H 6.334168 6.888157 8.583648 6.863387 4.839147 46 H 4.580901 5.215654 6.173646 4.623082 3.727996 47 H 8.291595 8.765649 10.410309 8.612320 6.866428 48 H 7.060377 7.543567 8.550329 6.972314 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402157 4.185297 6.869989 4.129255 4.805081 22 C 6.652194 7.247103 1.368375 8.007810 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745816 1.475049 9.258179 9.116980 25 C 4.534316 4.153489 7.384578 5.130853 4.785855 26 C 9.125829 9.106620 2.508050 10.487309 10.473695 27 C 8.099323 7.516245 2.484396 9.395453 8.888564 28 C 10.321823 10.101030 3.778910 11.674711 11.479465 29 C 9.422817 8.687782 3.763815 10.700591 10.047398 30 C 10.454172 9.913479 4.266661 11.770941 11.286172 31 C 11.808171 11.139186 5.704587 13.109488 12.500504 32 H 2.765963 3.846647 4.315005 3.985916 4.811552 33 H 4.123121 4.471001 3.659849 5.449165 5.722602 34 H 2.942018 4.210123 4.680885 4.229876 5.209930 35 H 4.551449 3.774433 4.071500 5.567602 4.933473 36 H 3.381188 2.958792 5.335362 4.156256 3.803235 37 H 4.574385 4.589653 4.290037 5.532069 5.540544 38 H 3.962679 2.851452 4.917952 5.012591 4.165489 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335583 4.693701 7.095109 3.997587 5.204944 43 H 7.567748 8.282183 2.213694 8.914858 9.544957 44 H 5.408563 4.672783 8.125194 5.877512 5.188411 45 H 9.249256 9.498272 2.735439 10.614098 10.840235 46 H 7.330653 6.551164 2.673433 8.581854 7.912480 47 H 11.257841 11.134431 4.655182 12.619671 12.511556 48 H 9.762010 8.771670 4.633878 10.984095 10.096363 21 22 23 24 25 21 C 0.000000 22 C 6.837805 0.000000 23 C 4.756560 8.826137 0.000000 24 C 7.934561 2.536670 9.768390 0.000000 25 C 2.091530 7.702330 5.217800 8.162964 0.000000 26 C 9.018383 3.022556 11.072186 1.401369 9.328380 27 C 8.100310 3.766766 9.714152 1.400860 7.980628 28 C 10.094711 4.404357 12.174967 2.421965 10.202546 29 C 9.281117 4.948094 10.948986 2.422034 8.982064 30 C 10.212503 5.203011 12.118536 2.791751 10.044361 31 C 11.474851 6.616759 13.395559 4.229693 11.163320 32 H 4.769752 4.230483 4.838647 5.697222 5.924841 33 H 3.245721 3.817282 6.102043 4.692546 3.888682 34 H 2.642746 4.444863 5.188090 5.972082 4.134697 35 H 6.321339 4.870029 5.694111 4.863489 6.510869 36 H 5.984521 5.798458 4.302511 6.375355 6.461747 37 H 6.875140 4.677805 5.930648 5.330814 7.535792 38 H 3.770865 5.622293 5.056984 5.623110 3.251000 39 H 4.680505 7.217182 3.372257 7.354252 4.238036 40 H 4.581418 8.524502 2.163060 9.986850 5.829517 41 H 5.641857 9.388825 2.141541 9.781192 5.300078 42 H 1.081185 6.861979 4.882259 8.273765 3.152447 43 H 7.557571 1.079923 9.796756 2.941685 8.488375 44 H 3.135873 8.551679 5.751253 8.775021 1.080506 45 H 9.162952 2.726928 11.317271 2.161999 9.694858 46 H 7.454968 4.031111 8.803348 2.146696 7.218914 47 H 10.969151 5.068154 13.169608 3.406309 11.139302 48 H 9.610306 5.890344 11.100755 3.406711 9.086255 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805510 6.152550 8.075689 7.531568 8.391765 33 H 5.792702 4.971687 6.892144 6.216001 7.073040 34 H 7.002933 6.439699 8.235318 7.760973 8.568226 35 H 6.183879 4.662465 7.124319 5.845820 6.978320 36 H 7.651095 6.349426 8.708750 7.584969 8.678826 37 H 6.461464 5.534620 7.555093 6.775363 7.690716 38 H 6.962011 5.267260 7.824806 6.357213 7.560731 39 H 8.745053 6.945564 9.631534 8.025171 9.310942 40 H 11.157768 10.230836 12.393536 11.562809 12.578042 41 H 11.162448 9.422364 12.094516 10.502156 11.793644 42 H 9.287827 8.600869 10.443772 9.836365 10.691872 43 H 2.916087 4.304253 4.246765 5.302425 5.276892 44 H 9.947152 8.448694 10.720504 9.341179 10.442389 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398669 3.329166 0.000000 34 H 9.946918 2.562139 1.782539 0.000000 35 H 8.226903 3.061649 4.269608 4.699687 0.000000 36 H 9.963397 2.502391 4.747984 4.521844 1.777480 37 H 9.003317 2.488095 4.909166 4.831489 1.774752 38 H 8.741207 4.038719 2.568015 3.507107 3.450680 39 H 10.467932 4.301058 4.513786 4.670730 3.444614 40 H 13.943082 4.520720 6.127512 4.696260 6.453734 41 H 12.943857 5.785753 6.577199 6.217359 5.484676 42 H 12.000917 4.678426 3.636454 2.534656 6.707183 43 H 6.618956 5.166568 4.632180 5.206703 5.932627 44 H 11.473238 6.864982 4.778306 5.186492 7.124820 45 H 4.587349 6.825806 5.997160 7.006934 6.639311 46 H 4.600699 5.592620 4.468145 5.939840 3.822067 47 H 2.674357 8.951055 7.786828 9.075377 8.139046 48 H 2.673183 8.067997 6.701679 8.300864 6.074197 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801231 0.000000 39 H 3.095566 4.632685 2.389881 0.000000 40 H 4.975493 6.200923 5.988353 4.955792 0.000000 41 H 4.460488 6.230147 4.724755 2.501792 4.297665 42 H 6.205225 6.991483 4.582165 5.346233 4.212524 43 H 6.842709 5.654938 6.600622 8.272141 9.365415 44 H 7.148527 8.296894 3.768046 4.598899 6.604829 45 H 7.950839 6.661198 7.482069 9.248866 11.196742 46 H 5.533336 4.945291 4.345995 5.923681 9.468863 47 H 9.689033 8.460620 8.859063 10.691136 13.301379 48 H 7.840451 7.199085 6.449731 8.003796 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127877 0.000000 43 H 10.431206 7.513228 0.000000 44 H 5.502915 4.168881 9.341035 0.000000 45 H 11.600607 9.310645 2.267045 10.392936 0.000000 46 H 8.400489 8.022861 4.774080 7.655365 4.295411 47 H 13.147648 11.271426 4.702729 11.667758 2.461252 48 H 10.446537 10.256052 6.322302 9.330873 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611653814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3356 1630. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000792 -0.000003010 -0.000001996 2 9 0.000000480 -0.000002424 -0.000000180 3 9 -0.000000368 0.000001260 0.000000598 4 8 -0.000000320 0.000001435 0.000000697 5 7 -0.000000036 -0.000001102 0.000003156 6 7 0.000000042 -0.000000153 -0.000001607 7 7 -0.000000292 0.000000184 0.000004043 8 7 -0.000000196 -0.000001354 0.000005271 9 7 -0.000000556 0.000002709 -0.000001085 10 6 -0.000000121 -0.000000011 0.000000263 11 6 0.000000186 -0.000000449 -0.000001555 12 6 0.000000205 -0.000001400 0.000001461 13 6 -0.000000206 0.000000325 0.000000330 14 6 -0.000000044 0.000001021 -0.000002751 15 6 0.000000324 -0.000001187 -0.000001680 16 6 0.000000311 -0.000000818 0.000000044 17 6 -0.000000325 0.000001928 0.000000845 18 6 0.000000329 -0.000001107 -0.000001628 19 6 0.000000148 -0.000000624 0.000000302 20 6 -0.000000466 0.000002278 0.000000700 21 6 0.000000291 -0.000002055 0.000003885 22 6 0.000000673 -0.000002854 -0.000001861 23 6 -0.000000255 0.000000971 0.000000577 24 6 0.000000220 -0.000000281 -0.000001572 25 6 -0.000000256 0.000000222 0.000005249 26 6 0.000000374 -0.000001120 -0.000001974 27 6 -0.000000213 0.000001323 -0.000001084 28 6 0.000000146 -0.000000377 -0.000001796 29 6 -0.000000417 0.000002110 -0.000000985 30 6 -0.000000252 0.000001245 -0.000001298 31 6 -0.000000149 0.000002170 -0.000001297 32 1 0.000000435 -0.000001421 -0.000001924 33 1 0.000000197 -0.000001437 0.000001606 34 1 0.000000475 -0.000002583 0.000001009 35 1 -0.000000269 0.000001995 -0.000002395 36 1 -0.000000116 0.000001479 -0.000002687 37 1 0.000000115 0.000000654 -0.000004027 38 1 -0.000000417 0.000001537 0.000001863 39 1 -0.000000665 0.000002908 0.000000830 40 1 0.000000306 -0.000001609 0.000000071 41 1 -0.000000787 0.000003483 0.000000973 42 1 0.000000427 -0.000003127 0.000003408 43 1 0.000000876 -0.000003747 -0.000002083 44 1 -0.000000601 0.000001056 0.000006207 45 1 0.000000637 -0.000002377 -0.000002442 46 1 -0.000000364 0.000001954 -0.000000759 47 1 0.000000350 -0.000000988 -0.000002188 48 1 -0.000000648 0.000003369 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000041 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= 2.73D-11 DEPred=-7.04D-12 R=-3.87D+00 Trust test=-3.87D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00097 0.00265 0.00309 0.00456 0.00584 Eigenvalues --- 0.00809 0.00957 0.01303 0.01405 0.01490 Eigenvalues --- 0.01551 0.01820 0.01940 0.02089 0.02103 Eigenvalues --- 0.02148 0.02151 0.02184 0.02186 0.02192 Eigenvalues --- 0.02198 0.02206 0.02209 0.02216 0.02239 Eigenvalues --- 0.02264 0.02274 0.02282 0.02304 0.02410 Eigenvalues --- 0.02482 0.02514 0.02607 0.02829 0.04041 Eigenvalues --- 0.04885 0.05137 0.05351 0.05640 0.05692 Eigenvalues --- 0.05717 0.05818 0.06716 0.07014 0.07178 Eigenvalues --- 0.07784 0.08481 0.08740 0.09216 0.12497 Eigenvalues --- 0.13932 0.14971 0.15872 0.15960 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16030 0.16051 0.16091 0.16292 0.17215 Eigenvalues --- 0.17479 0.19634 0.20397 0.20613 0.22074 Eigenvalues --- 0.22454 0.22742 0.23264 0.23814 0.24093 Eigenvalues --- 0.24246 0.24511 0.24905 0.24958 0.25002 Eigenvalues --- 0.25396 0.25770 0.25995 0.26934 0.27750 Eigenvalues --- 0.28355 0.28977 0.29759 0.30928 0.31556 Eigenvalues --- 0.32614 0.33733 0.33956 0.34146 0.34556 Eigenvalues --- 0.34569 0.34617 0.34813 0.34935 0.35118 Eigenvalues --- 0.35475 0.35499 0.35555 0.35576 0.35635 Eigenvalues --- 0.35657 0.35726 0.35901 0.36123 0.36371 Eigenvalues --- 0.37279 0.40000 0.40654 0.41977 0.42401 Eigenvalues --- 0.42842 0.43406 0.44210 0.45959 0.45966 Eigenvalues --- 0.46721 0.46828 0.47335 0.47528 0.47660 Eigenvalues --- 0.48010 0.49334 0.49504 0.50333 0.52482 Eigenvalues --- 0.52902 0.53337 0.54890 0.56636 0.60344 Eigenvalues --- 0.64168 0.65699 1.29737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.30701964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.84838 0.15162 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 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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 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00069 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 -0.00000 -0.00000 0.02107 D103 0.00804 -0.00000 -0.00000 -0.00000 -0.00000 0.00804 D104 -3.12059 0.00000 -0.00000 0.00000 0.00000 -3.12059 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 -0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 -0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00105 -0.00000 -0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000067 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.575057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757914 -1.550553 2.613071 2 9 0 -3.555513 -0.924508 1.740368 3 9 0 -6.938728 -0.986770 -1.491354 4 8 0 -0.783480 0.306952 -1.221730 5 7 0 -2.203953 2.004665 0.784573 6 7 0 1.569246 -1.036886 0.238652 7 7 0 -1.994794 2.742648 -0.325197 8 7 0 -3.829942 3.466248 0.764812 9 7 0 8.696938 0.780147 -1.731258 10 6 0 -1.506684 -0.179435 -0.116622 11 6 0 -0.867544 -1.537782 0.291041 12 6 0 -1.387879 0.834096 1.047035 13 6 0 -2.976266 -0.397494 -0.489793 14 6 0 -0.783491 -2.491098 -0.903674 15 6 0 0.498768 -1.349431 0.899631 16 6 0 -3.934638 -0.764450 0.453125 17 6 0 -3.420274 -0.237457 -1.803048 18 6 0 2.669164 -0.932600 1.066609 19 6 0 -5.270054 -0.968577 0.152842 20 6 0 -4.752025 -0.433259 -2.158141 21 6 0 -3.306822 2.438541 1.412963 22 6 0 2.416287 -1.173646 2.389636 23 6 0 -5.651803 -0.795551 -1.168978 24 6 0 3.973956 -0.574158 0.479408 25 6 0 -2.993654 3.608029 -0.292534 26 6 0 5.158128 -0.666351 1.223098 27 6 0 4.034362 -0.132090 -0.848499 28 6 0 6.375397 -0.316885 0.660541 29 6 0 5.247183 0.218385 -1.422438 30 6 0 6.421059 0.127657 -0.666462 31 6 0 7.681728 0.489071 -1.256183 32 1 0 -1.519432 -1.969350 1.057735 33 1 0 -0.343571 1.144354 1.131971 34 1 0 -1.718992 0.407361 1.993658 35 1 0 -0.125214 -2.073245 -1.666060 36 1 0 -1.773566 -2.651006 -1.336575 37 1 0 -0.383514 -3.455320 -0.583059 38 1 0 -1.026597 1.241792 -1.341625 39 1 0 -2.695059 0.039506 -2.559108 40 1 0 -5.980302 -1.249156 0.920318 41 1 0 -5.093584 -0.310040 -3.178672 42 1 0 -3.674904 1.985464 2.323017 43 1 0 3.095592 -1.143312 3.228599 44 1 0 -3.115194 4.364813 -1.054110 45 1 0 5.135382 -1.024817 2.246393 46 1 0 3.117518 -0.064925 -1.422038 47 1 0 7.289589 -0.391429 1.238438 48 1 0 5.290860 0.562668 -2.449598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445131 0.000000 3 F 8.740849 4.679107 0.000000 4 O 4.531215 4.239656 6.295513 0.000000 5 N 4.975503 3.364567 6.045380 2.987512 0.000000 6 N 2.561245 5.341435 8.682226 3.077976 4.877098 7 N 5.885778 4.488923 6.301663 2.864205 1.349057 8 N 7.045053 4.506191 5.880833 4.817513 2.186425 9 N 9.345237 12.848369 15.737013 9.505885 11.254256 10 C 3.802577 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351364 2.387172 3.818180 12 C 3.569795 2.876114 6.369529 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826808 14 C 3.953232 4.138752 6.363592 2.816068 5.007971 15 C 1.744557 4.162282 7.820785 2.981264 4.309049 16 C 5.225262 1.351425 3.585384 3.725969 3.282245 17 C 6.219612 3.611942 3.610837 2.754450 3.633501 18 C 2.535012 6.261040 9.942721 4.323625 5.696871 19 C 6.536651 2.337056 2.342687 4.862691 4.317433 20 C 7.373752 4.107473 2.352158 4.144168 4.593006 21 C 5.820241 3.388088 5.775686 4.225226 1.341433 22 C 1.715279 6.012155 10.129823 5.047043 5.833053 23 C 7.480534 3.588225 1.340397 4.991880 4.852344 24 C 3.981054 7.642360 11.096884 5.128686 6.701494 25 C 7.009120 4.999226 6.173568 4.079876 2.086759 26 C 4.698481 8.732797 12.401807 6.498246 7.843906 27 C 4.972888 8.058310 11.025082 4.852181 6.793322 28 C 6.073749 10.007907 13.503530 7.428434 8.888770 29 C 6.290311 9.423216 12.245553 6.034652 7.973777 30 C 6.755956 10.316582 13.431541 7.228129 8.945362 31 C 8.189652 11.715507 14.696637 8.467237 10.207272 32 H 2.789402 2.388160 6.068945 3.304412 4.041780 33 H 3.266412 3.868708 7.410777 2.536666 2.078904 34 H 3.217477 2.282726 6.429195 3.350222 2.061178 35 H 4.400464 4.968934 6.901806 2.509199 5.191928 36 H 4.818619 3.952684 5.428862 3.121374 5.134178 37 H 3.891817 4.675992 7.063255 3.836999 5.915729 38 H 5.159582 4.537284 6.319983 0.973348 2.547324 39 H 6.418936 4.489454 4.494670 2.348243 3.909379 40 H 6.954121 2.580209 2.608369 5.832392 4.986641 41 H 8.326054 5.190393 2.590282 4.773604 5.423572 42 H 5.677801 2.970130 5.834050 4.872676 2.128586 43 H 2.451420 6.819084 11.090087 6.079136 6.630853 44 H 7.964969 5.998325 6.591664 4.683079 3.127525 45 H 4.424148 8.706192 12.639475 6.988162 8.073446 46 H 4.904786 7.434314 10.098647 3.923799 6.121306 47 H 6.774657 10.869791 14.500042 8.468448 9.801766 48 H 7.116454 9.900799 12.364538 6.202472 8.289236 6 7 8 9 10 6 N 0.000000 7 N 5.225436 0.000000 8 N 7.050268 2.253771 0.000000 9 N 7.614864 10.960910 13.052518 0.000000 10 C 3.212909 2.969903 4.411967 10.375054 0.000000 11 C 2.488290 4.469063 5.834430 10.046980 1.555570 12 C 3.591468 2.427744 3.601604 10.460657 1.547727 13 C 4.647702 3.294066 4.151059 11.797956 1.531821 14 C 2.992493 5.403146 6.895990 10.063025 2.546810 15 C 1.296341 4.946025 6.476625 8.869424 2.534462 16 C 5.514795 4.082710 4.243456 12.911779 2.561604 17 C 5.450040 3.618986 4.525391 12.160078 2.551318 18 C 1.380655 6.098941 7.853618 6.862625 4.405111 19 C 6.840179 4.972830 4.702776 14.201575 3.854647 20 C 6.787300 4.587852 4.959843 13.510336 3.842455 21 C 6.101937 2.198886 1.322851 12.519052 3.526178 22 C 2.315797 6.493483 7.948840 7.761808 4.760198 23 C 7.360925 5.157959 5.022116 14.445946 4.320771 24 C 2.460633 6.875651 8.792449 5.387740 5.527068 25 C 6.532798 1.321996 1.355529 12.113496 4.072703 26 C 3.739853 8.073586 9.903222 4.831538 6.815545 27 C 2.842068 6.699902 8.797618 4.832293 5.589372 28 C 4.878061 8.966188 10.884481 3.509093 7.921495 29 C 4.226364 7.747391 9.885690 3.508811 6.890438 30 C 5.071044 8.819367 10.875558 2.595989 7.952720 31 C 6.474992 9.978999 12.060952 1.158047 9.282910 32 H 3.328710 4.933700 5.913543 10.941317 2.140811 33 H 3.035572 2.721106 4.204852 9.490076 2.159684 34 H 3.997299 3.302533 3.914456 11.068223 2.200611 35 H 2.751938 5.337234 7.093668 9.272349 2.809935 36 H 4.032507 5.492116 6.787143 11.025427 2.769147 37 H 3.215168 6.409175 7.848740 10.085244 3.494352 38 H 3.798427 2.055018 4.152592 9.742283 1.936750 39 H 5.212522 3.575990 4.907032 11.446025 2.725052 40 H 7.583231 5.776684 5.184907 15.052252 4.715167 41 H 7.523278 5.202280 5.604302 13.909062 4.717950 42 H 6.401585 3.226319 2.155171 13.074877 3.916607 43 H 3.358696 7.324083 8.676481 7.724957 5.770660 44 H 7.265918 2.101911 2.150991 12.362638 4.910843 45 H 4.092493 8.464413 10.136162 5.635981 7.100391 46 H 2.469767 5.934750 8.094362 5.651521 4.806294 47 H 5.842818 9.923062 11.779218 3.488884 8.902559 48 H 4.861654 7.895958 10.097140 3.487790 7.224964 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059859 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167236 3.064974 1.393639 3.840826 4.494070 17 C 3.548589 3.660851 1.395490 3.583349 4.888747 18 C 3.670975 4.425064 5.880443 4.269866 2.216360 19 C 4.441304 4.372699 2.449608 4.854229 5.829412 20 C 4.723098 4.816308 2.436798 4.643021 6.144930 21 C 4.797910 2.527942 3.431158 6.002945 5.393956 22 C 3.914108 4.506138 6.162236 4.777044 2.434727 23 C 5.056847 5.074201 2.788950 5.161950 6.512714 24 C 4.940059 5.572670 7.019697 5.312333 3.585327 25 C 5.598239 3.473855 4.010415 6.515954 6.180185 26 C 6.159289 6.718076 8.317129 6.569299 4.720261 27 C 5.225247 5.824711 7.024814 5.364669 4.127748 28 C 7.354408 7.857645 9.422493 7.643536 5.971439 29 C 6.588628 7.106437 8.299051 6.631700 5.513393 30 C 7.537522 8.025873 9.413645 7.669400 6.301427 31 C 8.921440 9.363847 10.722229 8.981403 7.721564 32 H 1.095001 2.806551 2.643471 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189737 2.642439 34 H 2.721663 1.089878 2.897595 4.203660 3.033425 35 H 2.160560 4.172270 3.510021 1.090488 2.737888 36 H 2.170087 4.239846 2.691068 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722418 38 H 3.227527 2.449988 2.685905 3.766347 3.750254 39 H 3.735104 3.917188 2.133568 3.577500 4.908417 40 H 5.159417 5.044437 3.426072 5.645902 6.479878 41 H 5.604076 5.735669 3.423559 5.339431 6.999092 42 H 4.942010 2.860816 3.752131 6.229881 5.528752 43 H 4.948869 5.363849 7.158921 5.825761 3.494291 44 H 6.457708 4.456949 4.797637 7.243133 7.037785 45 H 6.334166 6.888175 8.583652 6.863378 4.839146 46 H 4.580902 5.215665 6.173644 4.623082 3.727996 47 H 8.291593 8.765672 10.410313 8.612310 6.866427 48 H 7.060378 7.543585 8.550329 6.972310 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634368 6.767526 0.000000 19 C 1.383897 2.789575 7.991711 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402146 4.185280 6.870005 4.129242 4.805063 22 C 6.652200 7.247102 1.368375 8.007817 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910928 7.745813 1.475049 9.258182 9.116976 25 C 4.534318 4.153483 7.384585 5.130856 4.785850 26 C 9.125836 9.106618 2.508050 10.487314 10.473692 27 C 8.099325 7.516240 2.484395 9.395453 8.888557 28 C 10.321830 10.101027 3.778910 11.674716 11.479461 29 C 9.422820 8.687777 3.763815 10.700591 10.047390 30 C 10.454177 9.913475 4.266661 11.770944 11.286166 31 C 11.808176 11.139181 5.704587 13.109491 12.500497 32 H 2.765965 3.846652 4.315004 3.985918 4.811558 33 H 4.123122 4.471000 3.659861 5.449165 5.722601 34 H 2.942019 4.210122 4.680900 4.229876 5.209930 35 H 4.551440 3.774428 4.071498 5.567592 4.933465 36 H 3.381177 2.958795 5.335360 4.156243 3.803234 37 H 4.574379 4.589654 4.290031 5.532062 5.540543 38 H 3.962681 2.851452 4.917949 5.012593 4.165489 39 H 3.355063 1.083638 6.547191 3.873177 2.148345 40 H 2.153589 3.872209 8.656493 1.082680 3.413394 41 H 3.839217 2.167389 8.869625 3.400558 1.083203 42 H 3.335565 4.693680 7.095130 3.997565 5.204919 43 H 7.567756 8.282183 2.213694 8.914866 9.544958 44 H 5.408567 4.672780 8.125197 5.877517 5.188410 45 H 9.249264 9.498271 2.735439 10.614104 10.840234 46 H 7.330653 6.551157 2.673433 8.581852 7.912472 47 H 11.257849 11.134429 4.655182 12.619677 12.511553 48 H 9.762011 8.771663 4.633878 10.984093 10.096353 21 22 23 24 25 21 C 0.000000 22 C 6.837819 0.000000 23 C 4.756544 8.826141 0.000000 24 C 7.934584 2.536670 9.768390 0.000000 25 C 2.091530 7.702332 5.217799 8.162976 0.000000 26 C 9.018413 3.022557 11.072187 1.401369 9.328399 27 C 8.100330 3.766766 9.714149 1.400860 7.980639 28 C 10.094745 4.404357 12.174966 2.421965 10.202570 29 C 9.281142 4.948094 10.948982 2.422034 8.982080 30 C 10.212535 5.203012 12.118533 2.791751 10.044384 31 C 11.474886 6.616759 13.395556 4.229693 11.163347 32 H 4.769744 4.230483 4.838652 5.697222 5.924839 33 H 3.245725 3.817285 6.102043 4.692565 3.888682 34 H 2.642746 4.444875 5.188090 5.972101 4.134697 35 H 6.321332 4.870028 5.694101 4.863485 6.510868 36 H 5.984508 5.798457 4.302503 6.375351 6.461746 37 H 6.875132 4.677803 5.930644 5.330805 7.535790 38 H 3.770861 5.622287 5.056985 5.623111 3.250997 39 H 4.680489 7.217179 3.372257 7.354246 4.238027 40 H 4.581409 8.524512 2.163060 9.986855 5.829522 41 H 5.641838 9.388825 2.141541 9.781186 5.300072 42 H 1.081185 6.861999 4.882234 8.273792 3.152447 43 H 7.557587 1.079923 9.796762 2.941685 8.488377 44 H 3.135873 8.551678 5.751256 8.775031 1.080506 45 H 9.162984 2.726930 11.317274 2.161999 9.694878 46 H 7.454979 4.031110 8.803343 2.146696 7.218919 47 H 10.969190 5.068155 13.169609 3.406309 11.139329 48 H 9.610329 5.890343 11.100749 3.406712 9.086271 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805509 6.152550 8.075687 7.531568 8.391763 33 H 5.792724 4.971707 6.892170 6.216024 7.073066 34 H 7.002956 6.439716 8.235342 7.760993 8.568250 35 H 6.183872 4.662462 7.124311 5.845816 6.978313 36 H 7.651088 6.349424 8.708742 7.584965 8.678819 37 H 6.461450 5.534613 7.555077 6.775353 7.690702 38 H 6.962014 5.267261 7.824811 6.357217 7.560736 39 H 8.745048 6.945556 9.631528 8.025162 9.310935 40 H 11.157775 10.230838 12.393543 11.562811 12.578046 41 H 11.162443 9.422355 12.094508 10.502145 11.793634 42 H 9.287863 8.600892 10.443812 9.836394 10.691909 43 H 2.916089 4.304252 4.246766 5.302425 5.276893 44 H 9.947168 8.448702 10.720524 9.341192 10.442408 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800989 0.000000 33 H 8.398697 3.329161 0.000000 34 H 9.946943 2.562134 1.782539 0.000000 35 H 8.226895 3.061650 4.269614 4.699689 0.000000 36 H 9.963389 2.502391 4.747986 4.521841 1.777480 37 H 9.003302 2.488096 4.909168 4.831488 1.774752 38 H 8.741214 4.038719 2.568015 3.507107 3.450684 39 H 10.467925 4.301065 4.513785 4.670729 3.444613 40 H 13.943086 4.520722 6.127513 4.696262 6.453722 41 H 12.943846 5.785760 6.577198 6.217358 5.484669 42 H 12.000957 4.678414 3.636459 2.534657 6.707173 43 H 6.618957 5.166569 4.632182 5.206715 5.932626 44 H 11.473262 6.864982 4.778305 5.186493 7.124820 45 H 4.587349 6.825804 5.997180 7.006957 6.639304 46 H 4.600700 5.592621 4.468160 5.939853 3.822068 47 H 2.674357 8.951053 7.786855 9.075404 8.139037 48 H 2.673183 8.067997 6.701702 8.300883 6.074193 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963820 4.801233 0.000000 39 H 3.095577 4.632691 2.389879 0.000000 40 H 4.975478 6.200914 5.988355 4.955792 0.000000 41 H 4.460489 6.230149 4.724754 2.501792 4.297665 42 H 6.205205 6.991471 4.582159 5.346213 4.212504 43 H 6.842708 5.654935 6.600615 8.272138 9.365427 44 H 7.148530 8.296894 3.768045 4.598893 6.604836 45 H 7.950831 6.661183 7.482071 9.248862 11.196751 46 H 5.533337 4.945289 4.345994 5.923672 9.468862 47 H 9.689023 8.460603 8.859069 10.691131 13.301388 48 H 7.840448 7.199078 6.449735 8.003787 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127852 0.000000 43 H 10.431206 7.513252 0.000000 44 H 5.502912 4.168881 9.341034 0.000000 45 H 11.600603 9.310683 2.267049 10.392952 0.000000 46 H 8.400478 8.022876 4.774078 7.655367 4.295411 47 H 13.147641 11.271471 4.702731 11.667782 2.461252 48 H 10.446523 10.256078 6.322301 9.330886 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610342879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2462 749. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2631 2174. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000837 -0.000003362 -0.000001974 2 9 0.000000490 -0.000002398 -0.000000126 3 9 -0.000000344 0.000001287 0.000000619 4 8 -0.000000380 0.000001423 0.000000657 5 7 -0.000000126 -0.000001169 0.000003047 6 7 0.000000063 -0.000000359 -0.000001569 7 7 -0.000000211 0.000000175 0.000003817 8 7 0.000000103 -0.000001145 0.000005448 9 7 -0.000000490 0.000002791 -0.000001081 10 6 0.000000002 -0.000000034 0.000000289 11 6 0.000000125 -0.000000353 -0.000001557 12 6 0.000000229 -0.000001421 0.000001425 13 6 -0.000000183 0.000000353 0.000000403 14 6 -0.000000050 0.000001036 -0.000002755 15 6 0.000000378 -0.000000912 -0.000001719 16 6 0.000000307 -0.000000863 0.000000128 17 6 -0.000000423 0.000001912 0.000000690 18 6 0.000000320 -0.000001169 -0.000001607 19 6 0.000000028 -0.000000592 0.000000182 20 6 -0.000000458 0.000002268 0.000000718 21 6 0.000000186 -0.000001935 0.000003948 22 6 0.000000652 -0.000002654 -0.000001874 23 6 -0.000000209 0.000000978 0.000000596 24 6 0.000000203 -0.000000352 -0.000001586 25 6 -0.000000466 -0.000000015 0.000005266 26 6 0.000000442 -0.000001131 -0.000001984 27 6 -0.000000197 0.000001357 -0.000001165 28 6 0.000000160 -0.000000272 -0.000002024 29 6 -0.000000192 0.000002086 -0.000000835 30 6 -0.000000096 0.000001313 -0.000001357 31 6 -0.000000565 0.000002000 -0.000001150 32 1 0.000000412 -0.000001471 -0.000001940 33 1 0.000000175 -0.000001384 0.000001611 34 1 0.000000433 -0.000002594 0.000001029 35 1 -0.000000259 0.000002007 -0.000002392 36 1 -0.000000130 0.000001474 -0.000002684 37 1 0.000000126 0.000000669 -0.000004033 38 1 -0.000000388 0.000001549 0.000001888 39 1 -0.000000644 0.000002880 0.000000823 40 1 0.000000333 -0.000001589 0.000000087 41 1 -0.000000780 0.000003477 0.000000997 42 1 0.000000419 -0.000003125 0.000003442 43 1 0.000000896 -0.000003697 -0.000002079 44 1 -0.000000594 0.000001010 0.000006221 45 1 0.000000612 -0.000002377 -0.000002400 46 1 -0.000000373 0.000001931 -0.000000754 47 1 0.000000308 -0.000000972 -0.000002176 48 1 -0.000000679 0.000003365 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000064 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= -7.96D-11 DEPred=-7.58D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00086 0.00272 0.00398 0.00481 0.00575 Eigenvalues --- 0.00804 0.00947 0.01271 0.01410 0.01481 Eigenvalues --- 0.01543 0.01827 0.01937 0.02089 0.02105 Eigenvalues --- 0.02148 0.02152 0.02183 0.02188 0.02190 Eigenvalues --- 0.02199 0.02207 0.02210 0.02217 0.02239 Eigenvalues --- 0.02265 0.02274 0.02282 0.02307 0.02390 Eigenvalues --- 0.02480 0.02508 0.02651 0.02822 0.04041 Eigenvalues --- 0.04883 0.05099 0.05351 0.05641 0.05688 Eigenvalues --- 0.05722 0.05812 0.06721 0.06972 0.07017 Eigenvalues --- 0.07762 0.08454 0.08729 0.09237 0.12389 Eigenvalues --- 0.14176 0.14961 0.15830 0.15952 0.15984 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16008 Eigenvalues --- 0.16030 0.16063 0.16087 0.16275 0.17218 Eigenvalues --- 0.17457 0.19457 0.20436 0.20902 0.22082 Eigenvalues --- 0.22480 0.22754 0.23220 0.23783 0.24082 Eigenvalues --- 0.24233 0.24532 0.24908 0.24955 0.25003 Eigenvalues --- 0.25413 0.25752 0.25969 0.26934 0.27774 Eigenvalues --- 0.28332 0.28954 0.29762 0.30971 0.31549 Eigenvalues --- 0.32683 0.33706 0.33956 0.34140 0.34561 Eigenvalues --- 0.34568 0.34622 0.34809 0.34929 0.35116 Eigenvalues --- 0.35476 0.35497 0.35540 0.35562 0.35637 Eigenvalues --- 0.35665 0.35726 0.35900 0.36119 0.36383 Eigenvalues --- 0.37282 0.39929 0.40682 0.41989 0.42422 Eigenvalues --- 0.42896 0.43402 0.44253 0.45895 0.45959 Eigenvalues --- 0.46702 0.46790 0.47262 0.47497 0.47663 Eigenvalues --- 0.47997 0.49279 0.49413 0.50269 0.52506 Eigenvalues --- 0.52905 0.53284 0.54877 0.56628 0.60309 Eigenvalues --- 0.64101 0.65722 1.29612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-9.66616627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.55889213D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 -0.00000 0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 -0.00000 0.00000 0.00000 0.00000 3.14173 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 -3.13837 0.00000 0.00000 0.00001 0.00001 -3.13837 D3 -0.00612 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D5 -2.90018 0.00000 0.00000 -0.00000 -0.00000 -2.90019 D6 -0.82132 -0.00000 0.00000 -0.00000 -0.00000 -0.82132 D7 1.30076 -0.00000 0.00000 -0.00000 -0.00000 1.30076 D8 3.02895 0.00000 0.00000 0.00001 0.00001 3.02896 D9 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D10 -1.01988 0.00000 0.00000 0.00001 0.00001 -1.01987 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0.00000 -0.00000 -0.00000 0.00804 D104 -3.12059 -0.00000 0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 0.00000 0.00000 3.12438 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13411 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000169 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.299200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757905 -1.550591 2.613055 2 9 0 -3.555504 -0.924496 1.740372 3 9 0 -6.938743 -0.986744 -1.491325 4 8 0 -0.783485 0.306936 -1.221749 5 7 0 -2.203931 2.004659 0.784565 6 7 0 1.569242 -1.036902 0.238643 7 7 0 -1.994788 2.742632 -0.325214 8 7 0 -3.829899 3.466265 0.764835 9 7 0 8.696928 0.780199 -1.731228 10 6 0 -1.506683 -0.179446 -0.116636 11 6 0 -0.867549 -1.537798 0.291023 12 6 0 -1.387862 0.834085 1.047020 13 6 0 -2.976270 -0.397496 -0.489795 14 6 0 -0.783496 -2.491107 -0.903697 15 6 0 0.498762 -1.349454 0.899617 16 6 0 -3.934638 -0.764441 0.453131 17 6 0 -3.420285 -0.237462 -1.803048 18 6 0 2.669157 -0.932617 1.066604 19 6 0 -5.270057 -0.968558 0.152859 20 6 0 -4.752040 -0.433255 -2.158130 21 6 0 -3.306778 2.438555 1.412980 22 6 0 2.416277 -1.173673 2.389629 23 6 0 -5.651814 -0.795535 -1.168960 24 6 0 3.973950 -0.574163 0.479409 25 6 0 -2.993636 3.608027 -0.292533 26 6 0 5.158114 -0.666312 1.223117 27 6 0 4.034362 -0.132127 -0.848508 28 6 0 6.375382 -0.316832 0.660566 29 6 0 5.247183 0.218361 -1.422440 30 6 0 6.421052 0.127679 -0.666447 31 6 0 7.681719 0.489108 -1.256160 32 1 0 -1.519439 -1.969367 1.057713 33 1 0 -0.343551 1.144337 1.131945 34 1 0 -1.718967 0.407353 1.993647 35 1 0 -0.125214 -2.073253 -1.666079 36 1 0 -1.773570 -2.651009 -1.336602 37 1 0 -0.383525 -3.455333 -0.583085 38 1 0 -1.026599 1.241776 -1.341644 39 1 0 -2.695074 0.039492 -2.559114 40 1 0 -5.980302 -1.249128 0.920341 41 1 0 -5.093606 -0.310038 -3.178659 42 1 0 -3.674845 1.985490 2.323046 43 1 0 3.095579 -1.143343 3.228594 44 1 0 -3.115183 4.364807 -1.054111 45 1 0 5.135363 -1.024749 2.246421 46 1 0 3.117524 -0.064995 -1.422060 47 1 0 7.289569 -0.391339 1.238478 48 1 0 5.290865 0.562620 -2.449608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445117 0.000000 3 F 8.740838 4.679107 0.000000 4 O 4.531226 4.239655 6.295513 0.000000 5 N 4.975505 3.364560 6.045379 2.987512 0.000000 6 N 2.561245 5.341427 8.682229 3.077981 4.877085 7 N 5.885788 4.488909 6.301647 2.864201 1.349057 8 N 7.045048 4.506190 5.880856 4.817522 2.186425 9 N 9.345237 12.848350 15.737022 9.505881 11.254210 10 C 3.802579 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114780 6.351364 2.387171 3.818180 12 C 3.569798 2.876111 6.369529 2.406340 1.450895 13 C 4.990127 2.363660 4.129343 2.416668 2.826809 14 C 3.953231 4.138768 6.363605 2.816061 5.007971 15 C 1.744557 4.162275 7.820783 2.981271 4.309044 16 C 5.225252 1.351425 3.585384 3.725968 3.282241 17 C 6.219610 3.611942 3.610836 2.754450 3.633506 18 C 2.535012 6.261025 9.942720 4.323631 5.696852 19 C 6.536639 2.337056 2.342687 4.862691 4.317430 20 C 7.373747 4.107473 2.352159 4.144167 4.593010 21 C 5.820233 3.388091 5.775711 4.225235 1.341433 22 C 1.715279 6.012137 10.129815 5.047051 5.833039 23 C 7.480525 3.588225 1.340397 4.991880 4.852344 24 C 3.981055 7.642345 11.096886 5.128689 6.701467 25 C 7.009125 4.999216 6.173564 4.079879 2.086759 26 C 4.698480 8.732774 12.401807 6.498243 7.843858 27 C 4.972890 8.058301 11.025091 4.852189 6.793312 28 C 6.073749 10.007884 13.503531 7.428430 8.888718 29 C 6.290312 9.423205 12.245563 6.034656 7.973759 30 C 6.755957 10.316565 13.431548 7.228128 8.945324 31 C 8.189652 11.715489 14.696644 8.467234 10.207230 32 H 2.789401 2.388167 6.068937 3.304411 4.041784 33 H 3.266425 3.868707 7.410776 2.536663 2.078903 34 H 3.217468 2.282726 6.429199 3.350221 2.061178 35 H 4.400461 4.968947 6.901827 2.509193 5.191925 36 H 4.818618 3.952709 5.428879 3.121361 5.134180 37 H 3.891815 4.676007 7.063265 3.836994 5.915730 38 H 5.159595 4.537281 6.319980 0.973348 2.547325 39 H 6.418937 4.489453 4.494671 2.348243 3.909385 40 H 6.954106 2.580210 2.608369 5.832392 4.986636 41 H 8.326050 5.190394 2.590282 4.773604 5.423577 42 H 5.677785 2.970146 5.834092 4.872687 2.128586 43 H 2.451420 6.819062 11.090076 6.079145 6.630837 44 H 7.964977 5.998312 6.591651 4.683081 3.127525 45 H 4.424146 8.706165 12.639471 6.988158 8.073387 46 H 4.904788 7.434314 10.098659 3.923815 6.121319 47 H 6.774656 10.869764 14.500041 8.468441 9.801703 48 H 7.116456 9.900793 12.364552 6.202478 8.289229 6 7 8 9 10 6 N 0.000000 7 N 5.225430 0.000000 8 N 7.050256 2.253771 0.000000 9 N 7.614865 10.960876 13.052459 0.000000 10 C 3.212906 2.969898 4.411976 10.375043 0.000000 11 C 2.488290 4.469060 5.834438 10.046981 1.555570 12 C 3.591452 2.427744 3.601604 10.460619 1.547727 13 C 4.647702 3.294054 4.151076 11.797952 1.531821 14 C 2.992496 5.403137 6.896003 10.063036 2.546810 15 C 1.296341 4.946026 6.476622 8.869424 2.534463 16 C 5.514792 4.082695 4.243466 12.911770 2.561604 17 C 5.450044 3.618977 4.525417 12.160084 2.551318 18 C 1.380655 6.098934 7.853595 6.862625 4.405107 19 C 6.840178 4.972813 4.702789 14.201570 3.854647 20 C 6.787305 4.587840 4.959872 13.510346 3.842455 21 C 6.101921 2.198886 1.322852 12.518992 3.526187 22 C 2.315797 6.493482 7.948817 7.761807 4.760196 23 C 7.360928 5.157943 5.022139 14.445951 4.320771 24 C 2.460633 6.875637 8.792416 5.387740 5.527061 25 C 6.532792 1.321996 1.355529 12.113453 4.072704 26 C 3.739857 8.073551 9.903160 4.831537 6.815533 27 C 2.842066 6.699905 8.797608 4.832293 5.589371 28 C 4.878064 8.966149 10.884414 3.509093 7.921482 29 C 4.226362 7.747386 9.885670 3.508811 6.890434 30 C 5.071045 8.819341 10.875510 2.595988 7.952710 31 C 6.474993 9.978969 12.060897 1.158047 9.282900 32 H 3.328711 4.933698 5.913552 10.941319 2.140811 33 H 3.035551 2.721110 4.204847 9.490028 2.159683 34 H 3.997277 3.302533 3.914455 11.068178 2.200611 35 H 2.751939 5.337225 7.093680 9.272358 2.809935 36 H 4.032509 5.492104 6.787162 11.025436 2.769146 37 H 3.215174 6.409168 7.848752 10.085266 3.494352 38 H 3.798431 2.055015 4.152601 9.742270 1.936750 39 H 5.212528 3.575986 4.907061 11.446036 2.725052 40 H 7.583229 5.776666 5.184915 15.052245 4.715167 41 H 7.523285 5.202270 5.604335 13.909080 4.717951 42 H 6.401565 3.226319 2.155171 13.074809 3.916621 43 H 3.358696 7.324083 8.676454 7.724957 5.770657 44 H 7.265915 2.101911 2.150991 12.362600 4.910843 45 H 4.092498 8.464368 10.136086 5.635980 7.100377 46 H 2.469761 5.934777 8.094380 5.651521 4.806300 47 H 5.842822 9.923013 11.779135 3.488884 8.902543 48 H 4.861651 7.895964 10.097135 3.487789 7.224963 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521244 2.530144 0.000000 14 C 1.530758 3.902237 3.059866 0.000000 15 C 1.507537 2.889450 3.861676 2.489880 0.000000 16 C 3.167238 3.064973 1.393639 3.840840 4.494066 17 C 3.548587 3.660853 1.395490 3.583351 4.888748 18 C 3.670975 4.425044 5.880440 4.269871 2.216360 19 C 4.441306 4.372698 2.449607 4.854245 5.829409 20 C 4.723096 4.816309 2.436798 4.643027 6.144930 21 C 4.797917 2.527942 3.431177 6.002959 5.393950 22 C 3.914108 4.506125 6.162231 4.777047 2.434727 23 C 5.056847 5.074202 2.788950 5.161962 6.512713 24 C 4.940059 5.572644 7.019695 5.312339 3.585328 25 C 5.598240 3.473855 4.010414 6.515955 6.180185 26 C 6.159293 6.718035 8.317122 6.569319 4.720264 27 C 5.225244 5.824698 7.024817 5.364662 4.127747 28 C 7.354412 7.857602 9.422485 7.643555 5.971442 29 C 6.588626 7.106417 8.299053 6.631697 5.513392 30 C 7.537523 8.025840 9.413642 7.669410 6.301427 31 C 8.921441 9.363810 10.722225 8.981414 7.721564 32 H 1.095001 2.806558 2.643467 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189731 2.642435 34 H 2.721663 1.089878 2.897598 4.203662 3.033413 35 H 2.160560 4.172265 3.510032 1.090488 2.737887 36 H 2.170087 4.239847 2.691076 1.092347 3.443576 37 H 2.162241 4.697344 4.010162 1.092017 2.722419 38 H 3.227527 2.449988 2.685903 3.766340 3.750261 39 H 3.735100 3.917191 2.133567 3.577494 4.908419 40 H 5.159420 5.044436 3.426072 5.645920 6.479874 41 H 5.604074 5.735671 3.423559 5.339434 6.999094 42 H 4.942022 2.860816 3.752160 6.229903 5.528743 43 H 4.948869 5.363835 7.158914 5.825764 3.494291 44 H 6.457708 4.456949 4.797633 7.243131 7.037787 45 H 6.334173 6.888127 8.583642 6.863407 4.839151 46 H 4.580895 5.215669 6.173653 4.623059 3.727993 47 H 8.291598 8.765621 10.410303 8.612335 6.866430 48 H 7.060374 7.543573 8.550334 6.972300 6.151226 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634361 6.767529 0.000000 19 C 1.383897 2.789575 7.991705 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402161 4.185306 6.869977 4.129260 4.805092 22 C 6.652189 7.247102 1.368375 8.007805 8.521449 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910920 7.745817 1.475049 9.258177 9.116982 25 C 4.534311 4.153489 7.384573 5.130847 4.785854 26 C 9.125823 9.106619 2.508051 10.487304 10.473695 27 C 8.099324 7.516250 2.484396 9.395455 8.888569 28 C 10.321817 10.101029 3.778910 11.674706 11.479466 29 C 9.422818 8.687787 3.763816 10.700592 10.047403 30 C 10.454169 9.913481 4.266662 11.770940 11.286175 31 C 11.808168 11.139187 5.704587 13.109486 12.500507 32 H 2.765963 3.846643 4.315005 3.985914 4.811548 33 H 4.123121 4.471000 3.659839 5.449165 5.722601 34 H 2.942021 4.210126 4.680872 4.229879 5.209934 35 H 4.551456 3.774438 4.071500 5.567611 4.933480 36 H 3.381198 2.958792 5.335363 4.156267 3.803238 37 H 4.574391 4.589653 4.290040 5.532075 5.540546 38 H 3.962678 2.851451 4.917953 5.012589 4.165488 39 H 3.355063 1.083638 6.547198 3.873177 2.148345 40 H 2.153589 3.872209 8.656484 1.082680 3.413394 41 H 3.839218 2.167389 8.869631 3.400558 1.083203 42 H 3.335595 4.693716 7.095094 3.997601 5.204961 43 H 7.567742 8.282181 2.213694 8.914851 9.544954 44 H 5.408556 4.672780 8.125191 5.877503 5.188406 45 H 9.249247 9.498270 2.735440 10.614091 10.840234 46 H 7.330658 6.551171 2.673434 8.581859 7.912487 47 H 11.257832 11.134430 4.655183 12.619665 12.511556 48 H 9.762013 8.771677 4.633879 10.984098 10.096369 21 22 23 24 25 21 C 0.000000 22 C 6.837792 0.000000 23 C 4.756569 8.826134 0.000000 24 C 7.934546 2.536670 9.768391 0.000000 25 C 2.091530 7.702324 5.217796 8.162956 0.000000 26 C 9.018350 3.022554 11.072185 1.401370 9.328354 27 C 8.100314 3.766769 9.714156 1.400860 7.980640 28 C 10.094678 4.404356 12.174965 2.421965 10.202520 29 C 9.281116 4.948096 10.948990 2.422034 8.982072 30 C 10.212485 5.203012 12.118537 2.791752 10.044351 31 C 11.474830 6.616759 13.395560 4.229693 11.163308 32 H 4.769756 4.230484 4.838644 5.697223 5.924841 33 H 3.245719 3.817276 6.102043 4.692532 3.888683 34 H 2.642745 4.444849 5.188093 5.972067 4.134696 35 H 6.321342 4.870029 5.694120 4.863490 6.510869 36 H 5.984529 5.798460 4.302519 6.375356 6.461747 37 H 6.875144 4.677809 5.930653 5.330818 7.535792 38 H 3.770869 5.622294 5.056982 5.623110 3.251001 39 H 4.680515 7.217183 3.372257 7.354255 4.238039 40 H 4.581422 8.524496 2.163060 9.986847 5.829510 41 H 5.641868 9.388825 2.141541 9.781196 5.300078 42 H 1.081185 6.861961 4.882275 8.273746 3.152447 43 H 7.557554 1.079923 9.796752 2.941686 8.488368 44 H 3.135873 8.551676 5.751245 8.775017 1.080506 45 H 9.162906 2.726924 11.317269 2.161999 9.694820 46 H 7.454990 4.031115 8.803354 2.146696 7.218947 47 H 10.969107 5.068152 13.169606 3.406309 11.139265 48 H 9.610317 5.890347 11.100761 3.406712 9.086277 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790976 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399184 0.000000 31 C 3.721612 3.722274 2.455585 2.455182 1.437941 32 H 6.805514 6.152548 8.075692 7.531566 8.391765 33 H 5.792675 4.971688 6.892117 6.215997 7.073024 34 H 7.002907 6.439696 8.235292 7.760967 8.568210 35 H 6.183889 4.662453 7.124328 5.845811 6.978321 36 H 7.651106 6.349416 8.708759 7.584960 8.678827 37 H 6.461483 5.534607 7.555110 6.775354 7.690721 38 H 6.962002 5.267270 7.824797 6.357220 7.560728 39 H 8.745054 6.945569 9.631535 8.025177 9.310945 40 H 11.157762 10.230837 12.393530 11.562810 12.578039 41 H 11.162451 9.422370 12.094519 10.502163 11.793649 42 H 9.287790 8.600868 10.443734 9.836360 10.691850 43 H 2.916084 4.304257 4.246763 5.302429 5.276893 44 H 9.947128 8.448709 10.720480 9.341191 10.442381 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149173 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398651 3.329171 0.000000 34 H 9.946901 2.562144 1.782539 0.000000 35 H 8.226903 3.061649 4.269601 4.699686 0.000000 36 H 9.963398 2.502392 4.747982 4.521849 1.777480 37 H 9.003322 2.488095 4.909164 4.831490 1.774752 38 H 8.741203 4.038719 2.568013 3.507108 3.450677 39 H 10.467935 4.301054 4.513785 4.670732 3.444616 40 H 13.943079 4.520720 6.127513 4.696264 6.453743 41 H 12.943862 5.785749 6.577198 6.217362 5.484683 42 H 12.000893 4.678433 3.636451 2.534656 6.707189 43 H 6.618957 5.166569 4.632174 5.206688 5.932627 44 H 11.473228 6.864981 4.778306 5.186492 7.124819 45 H 4.587349 6.825813 5.997124 7.006900 6.639329 46 H 4.600699 5.592614 4.468162 5.939849 3.822041 47 H 2.674357 8.951060 7.786795 9.075346 8.139059 48 H 2.673182 8.067993 6.701684 8.300865 6.074180 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963807 4.801228 0.000000 39 H 3.095561 4.632682 2.389880 0.000000 40 H 4.975506 6.200931 5.988351 4.955792 0.000000 41 H 4.460488 6.230148 4.724753 2.501792 4.297665 42 H 6.205239 6.991490 4.582168 5.346246 4.212537 43 H 6.842711 5.654942 6.600623 8.272141 9.365407 44 H 7.148524 8.296892 3.768047 4.598900 6.604819 45 H 7.950858 6.661229 7.482054 9.248866 11.196734 46 H 5.533314 4.945262 4.346019 5.923690 9.468867 47 H 9.689047 8.460645 8.859049 10.691136 13.301371 48 H 7.840436 7.199067 6.449744 8.003804 11.902865 41 42 43 44 45 41 H 0.000000 42 H 6.127895 0.000000 43 H 10.431205 7.513205 0.000000 44 H 5.502912 4.168881 9.341031 0.000000 45 H 11.600609 9.310595 2.267035 10.392899 0.000000 46 H 8.400496 8.022878 4.774086 7.655402 4.295411 47 H 13.147651 11.271378 4.702725 11.667723 2.461252 48 H 10.446544 10.256059 6.322307 9.330900 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598212 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6614572824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= -0.000001 -0.000000 0.000002 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 74. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3373 2812. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000712 -0.000002964 -0.000001938 2 9 0.000000518 -0.000002433 -0.000000173 3 9 -0.000000400 0.000001264 0.000000577 4 8 -0.000000272 0.000001379 0.000000591 5 7 -0.000000179 -0.000001168 0.000003166 6 7 0.000000029 -0.000000105 -0.000001505 7 7 -0.000000469 0.000000277 0.000004139 8 7 -0.000000268 -0.000001374 0.000005213 9 7 -0.000000563 0.000002676 -0.000001074 10 6 -0.000000073 0.000000082 0.000000298 11 6 0.000000326 -0.000000515 -0.000001482 12 6 0.000000303 -0.000001432 0.000001446 13 6 -0.000000099 0.000000274 0.000000429 14 6 -0.000000041 0.000001074 -0.000002670 15 6 0.000000314 -0.000001146 -0.000001830 16 6 0.000000333 -0.000000791 0.000000092 17 6 -0.000000397 0.000001931 0.000000722 18 6 0.000000568 -0.000001039 -0.000001604 19 6 -0.000000060 -0.000000616 0.000000105 20 6 -0.000000485 0.000002259 0.000000684 21 6 0.000000435 -0.000001963 0.000003876 22 6 0.000000601 -0.000002855 -0.000002052 23 6 -0.000000105 0.000000955 0.000000794 24 6 0.000000099 -0.000000284 -0.000001621 25 6 -0.000000076 0.000000225 0.000005149 26 6 0.000000220 -0.000001125 -0.000002046 27 6 -0.000000193 0.000001287 -0.000000881 28 6 0.000000222 -0.000000346 -0.000001907 29 6 -0.000000501 0.000002140 -0.000001020 30 6 -0.000000271 0.000001181 -0.000001172 31 6 -0.000000071 0.000002244 -0.000001353 32 1 0.000000400 -0.000001436 -0.000001882 33 1 0.000000230 -0.000001474 0.000001648 34 1 0.000000446 -0.000002600 0.000001005 35 1 -0.000000278 0.000001979 -0.000002414 36 1 -0.000000167 0.000001473 -0.000002729 37 1 0.000000102 0.000000622 -0.000004035 38 1 -0.000000448 0.000001542 0.000001881 39 1 -0.000000675 0.000002920 0.000000805 40 1 0.000000350 -0.000001601 0.000000070 41 1 -0.000000764 0.000003480 0.000000995 42 1 0.000000395 -0.000003183 0.000003432 43 1 0.000000896 -0.000003783 -0.000002065 44 1 -0.000000637 0.000001065 0.000006229 45 1 0.000000647 -0.000002433 -0.000002413 46 1 -0.000000357 0.000001968 -0.000000770 47 1 0.000000344 -0.000001012 -0.000002186 48 1 -0.000000639 0.000003377 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001711 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 0.000000063 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= 1.14D-11 DEPred=-2.30D-11 R=-4.94D-01 Trust test=-4.94D-01 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00102 0.00269 0.00322 0.00463 0.00570 Eigenvalues --- 0.00804 0.00958 0.01283 0.01409 0.01495 Eigenvalues --- 0.01551 0.01827 0.01951 0.02090 0.02105 Eigenvalues --- 0.02148 0.02152 0.02184 0.02188 0.02191 Eigenvalues --- 0.02201 0.02207 0.02210 0.02217 0.02238 Eigenvalues --- 0.02266 0.02274 0.02282 0.02305 0.02410 Eigenvalues --- 0.02479 0.02508 0.02689 0.02836 0.04048 Eigenvalues --- 0.04890 0.05131 0.05350 0.05639 0.05693 Eigenvalues --- 0.05720 0.05820 0.06722 0.06992 0.07150 Eigenvalues --- 0.07792 0.08457 0.08757 0.09233 0.12449 Eigenvalues --- 0.14315 0.15048 0.15785 0.15949 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16031 0.16061 0.16088 0.16266 0.17214 Eigenvalues --- 0.17495 0.19712 0.20398 0.21076 0.22087 Eigenvalues --- 0.22491 0.22746 0.23252 0.23799 0.24096 Eigenvalues --- 0.24232 0.24525 0.24903 0.24973 0.25003 Eigenvalues --- 0.25413 0.25803 0.25979 0.26937 0.27750 Eigenvalues --- 0.28422 0.29073 0.29791 0.30877 0.31640 Eigenvalues --- 0.32650 0.33732 0.33901 0.34101 0.34561 Eigenvalues --- 0.34568 0.34619 0.34856 0.34939 0.35154 Eigenvalues --- 0.35476 0.35498 0.35545 0.35580 0.35636 Eigenvalues --- 0.35664 0.35732 0.35902 0.36119 0.36367 Eigenvalues --- 0.37268 0.40039 0.40751 0.41984 0.42474 Eigenvalues --- 0.42979 0.43450 0.44226 0.45951 0.46011 Eigenvalues --- 0.46698 0.46811 0.47315 0.47527 0.47663 Eigenvalues --- 0.48003 0.49277 0.49425 0.50325 0.52490 Eigenvalues --- 0.52887 0.53320 0.54910 0.56626 0.60361 Eigenvalues --- 0.63880 0.65754 1.29662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-7.57570216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02397240D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.755607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550565 2.613070 2 9 0 -3.555505 -0.924487 1.740378 3 9 0 -6.938738 -0.986764 -1.491325 4 8 0 -0.783483 0.306930 -1.221746 5 7 0 -2.203937 2.004667 0.784550 6 7 0 1.569243 -1.036893 0.238653 7 7 0 -1.994783 2.742638 -0.325229 8 7 0 -3.829919 3.466257 0.764786 9 7 0 8.696929 0.780189 -1.731236 10 6 0 -1.506683 -0.179445 -0.116630 11 6 0 -0.867547 -1.537791 0.291041 12 6 0 -1.387866 0.834096 1.047018 13 6 0 -2.976267 -0.397500 -0.489791 14 6 0 -0.783497 -2.491113 -0.903669 15 6 0 0.498765 -1.349440 0.899631 16 6 0 -3.934637 -0.764441 0.453135 17 6 0 -3.420281 -0.237475 -1.803046 18 6 0 2.669160 -0.932608 1.066610 19 6 0 -5.270055 -0.968564 0.152862 20 6 0 -4.752035 -0.433273 -2.158129 21 6 0 -3.306799 2.438555 1.412945 22 6 0 2.416284 -1.173657 2.389636 23 6 0 -5.651810 -0.795549 -1.168958 24 6 0 3.973952 -0.574159 0.479412 25 6 0 -2.993639 3.608024 -0.292567 26 6 0 5.158129 -0.666405 1.223086 27 6 0 4.034350 -0.132028 -0.848475 28 6 0 6.375398 -0.316927 0.660533 29 6 0 5.247170 0.218458 -1.422409 30 6 0 6.421053 0.127679 -0.666449 31 6 0 7.681720 0.489104 -1.256165 32 1 0 -1.519436 -1.969353 1.057737 33 1 0 -0.343557 1.144351 1.131945 34 1 0 -1.718975 0.407371 1.993646 35 1 0 -0.125215 -2.073267 -1.666056 36 1 0 -1.773571 -2.651019 -1.336571 37 1 0 -0.383525 -3.455336 -0.583048 38 1 0 -1.026595 1.241770 -1.341648 39 1 0 -2.695069 0.039476 -2.559113 40 1 0 -5.980301 -1.249130 0.920345 41 1 0 -5.093599 -0.310063 -3.178660 42 1 0 -3.674876 1.985489 2.323006 43 1 0 3.095589 -1.143321 3.228599 44 1 0 -3.115180 4.364802 -1.054150 45 1 0 5.135389 -1.024924 2.246362 46 1 0 3.117501 -0.064823 -1.422001 47 1 0 7.289595 -0.391512 1.238417 48 1 0 5.290841 0.562791 -2.449553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445123 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531225 4.239655 6.295513 0.000000 5 N 4.975510 3.364563 6.045379 2.987512 0.000000 6 N 2.561245 5.341428 8.682227 3.077976 4.877086 7 N 5.885789 4.488919 6.301659 2.864205 1.349057 8 N 7.045058 4.506187 5.880832 4.817514 2.186425 9 N 9.345235 12.848353 15.737019 9.505881 11.254217 10 C 3.802581 2.863781 5.661163 1.407430 2.463460 11 C 2.834448 3.114777 6.351364 2.387171 3.818180 12 C 3.569802 2.876112 6.369528 2.406341 1.450895 13 C 4.990130 2.363659 4.129343 2.416668 2.826808 14 C 3.953229 4.138760 6.363600 2.816064 5.007971 15 C 1.744557 4.162276 7.820783 2.981269 4.309046 16 C 5.225257 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261029 9.942720 4.323629 5.696860 19 C 6.536644 2.337056 2.342687 4.862691 4.317431 20 C 7.373750 4.107473 2.352159 4.144167 4.593008 21 C 5.820244 3.388085 5.775688 4.225228 1.341433 22 C 1.715279 6.012145 10.129818 5.047052 5.833051 23 C 7.480529 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642348 11.096885 5.128688 6.701475 25 C 7.009129 4.999222 6.173565 4.079876 2.086759 26 C 4.698481 8.732790 12.401808 6.498256 7.843912 27 C 4.972886 8.058291 11.025085 4.852167 6.793266 28 C 6.073749 10.007898 13.503532 7.428441 8.888766 29 C 6.290308 9.423196 12.245557 6.034638 7.973719 30 C 6.755954 10.316568 13.431545 7.228127 8.945330 31 C 8.189650 11.715492 14.696642 8.467233 10.207236 32 H 2.789400 2.388163 6.068940 3.304411 4.041783 33 H 3.266425 3.868707 7.410776 2.536665 2.078904 34 H 3.217478 2.282725 6.429196 3.350222 2.061178 35 H 4.400460 4.968941 6.901819 2.509196 5.191927 36 H 4.818616 3.952697 5.428871 3.121365 5.134178 37 H 3.891812 4.675998 7.063259 3.836996 5.915730 38 H 5.159592 4.537283 6.319984 0.973348 2.547325 39 H 6.418939 4.489454 4.494670 2.348243 3.909382 40 H 6.954112 2.580210 2.608369 5.832392 4.986638 41 H 8.326052 5.190393 2.590282 4.773604 5.423574 42 H 5.677801 2.970129 5.834054 4.872678 2.128585 43 H 2.451421 6.819072 11.090082 6.079145 6.630850 44 H 7.964979 5.998320 6.591659 4.683079 3.127526 45 H 4.424148 8.706190 12.639474 6.988179 8.073476 46 H 4.904783 7.434290 10.098649 3.923770 6.121222 47 H 6.774657 10.869785 14.500044 8.468460 9.801777 48 H 7.116451 9.900776 12.364543 6.202450 8.289157 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050257 2.253771 0.000000 9 N 7.614865 10.960874 13.052472 0.000000 10 C 3.212905 2.969903 4.411968 10.375045 0.000000 11 C 2.488290 4.469063 5.834431 10.046982 1.555570 12 C 3.591455 2.427744 3.601604 10.460626 1.547727 13 C 4.647700 3.294064 4.151061 11.797952 1.531821 14 C 2.992497 5.403143 6.895991 10.063040 2.546810 15 C 1.296341 4.946025 6.476622 8.869424 2.534462 16 C 5.514791 4.082706 4.243454 12.911771 2.561604 17 C 5.450041 3.618986 4.525395 12.160082 2.551318 18 C 1.380655 6.098935 7.853607 6.862624 4.405108 19 C 6.840177 4.972826 4.702774 14.201571 3.854647 20 C 6.787302 4.587851 4.959846 13.510343 3.842455 21 C 6.101924 2.198886 1.322852 12.519007 3.526179 22 C 2.315797 6.493487 7.948836 7.761805 4.760200 23 C 7.360925 5.157955 5.022116 14.445949 4.320771 24 C 2.460633 6.875637 8.792429 5.387739 5.527063 25 C 6.532789 1.321996 1.355529 12.113455 4.072703 26 C 3.739850 8.073599 9.903229 4.831537 6.815548 27 C 2.842073 6.699846 8.797557 4.832293 5.589355 28 C 4.878059 8.966191 10.884478 3.509092 7.921495 29 C 4.226367 7.747333 9.885624 3.508811 6.890422 30 C 5.071045 8.819338 10.875521 2.595989 7.952711 31 C 6.474993 9.978966 12.060909 1.158047 9.282901 32 H 3.328711 4.933702 5.913545 10.941319 2.140811 33 H 3.035555 2.721107 4.204852 9.490037 2.159684 34 H 3.997284 3.302533 3.914456 11.068189 2.200611 35 H 2.751941 5.337232 7.093671 9.272362 2.809936 36 H 4.032510 5.492111 6.787145 11.025440 2.769145 37 H 3.215177 6.409173 7.848742 10.085270 3.494352 38 H 3.798424 2.055018 4.152594 9.742267 1.936751 39 H 5.212525 3.575993 4.907038 11.446033 2.725052 40 H 7.583228 5.776679 5.184903 15.052246 4.715167 41 H 7.523282 5.202280 5.604306 13.909075 4.717950 42 H 6.401570 3.226319 2.155171 13.074831 3.916609 43 H 3.358696 7.324087 8.676477 7.724951 5.770661 44 H 7.265910 2.101911 2.150991 12.362597 4.910843 45 H 4.092486 8.464452 10.136198 5.635981 7.100400 46 H 2.469776 5.934660 8.094270 5.651522 4.806267 47 H 5.842814 9.923082 11.779232 3.488884 8.902563 48 H 4.861659 7.895873 10.097047 3.487790 7.224941 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059862 0.000000 15 C 1.507536 2.889452 3.861675 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840833 4.494067 17 C 3.548588 3.660852 1.395490 3.583350 4.888748 18 C 3.670974 4.425053 5.880441 4.269869 2.216359 19 C 4.441305 4.372697 2.449608 4.854237 5.829409 20 C 4.723097 4.816308 2.436797 4.643024 6.144930 21 C 4.797911 2.527942 3.431160 6.002948 5.393952 22 C 3.914108 4.506136 6.162235 4.777044 2.434727 23 C 5.056847 5.074201 2.788950 5.161956 6.512713 24 C 4.940059 5.572652 7.019695 5.312339 3.585327 25 C 5.598239 3.473855 4.010414 6.515953 6.180184 26 C 6.159285 6.718077 8.317131 6.569290 4.720258 27 C 5.225252 5.824665 7.024805 5.364697 4.127751 28 C 7.354406 7.857640 9.422493 7.643532 5.971438 29 C 6.588633 7.106390 8.299042 6.631727 5.513395 30 C 7.537523 8.025846 9.413641 7.669412 6.301427 31 C 8.921442 9.363817 10.722225 8.981417 7.721564 32 H 1.095001 2.806556 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642436 34 H 2.721663 1.089878 2.897596 4.203661 3.033418 35 H 2.160560 4.172268 3.510028 1.090488 2.737888 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722420 38 H 3.227527 2.449987 2.685905 3.766343 3.750257 39 H 3.735102 3.917190 2.133568 3.577497 4.908419 40 H 5.159418 5.044435 3.426072 5.645912 6.479875 41 H 5.604075 5.735670 3.423558 5.339433 6.999093 42 H 4.942012 2.860816 3.752135 6.229885 5.528746 43 H 4.948869 5.363846 7.158919 5.825761 3.494292 44 H 6.457708 4.456949 4.797636 7.243132 7.037785 45 H 6.334157 6.888196 8.583657 6.863353 4.839140 46 H 4.580912 5.215596 6.173629 4.623130 3.728002 47 H 8.291589 8.765677 10.410316 8.612298 6.866424 48 H 7.060386 7.543524 8.550316 6.972350 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767528 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402146 4.185284 6.869991 4.129242 4.805067 22 C 6.652194 7.247104 1.368375 8.007810 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910921 7.745815 1.475049 9.258178 9.116980 25 C 4.534314 4.153484 7.384578 5.130851 4.785850 26 C 9.125833 9.106623 2.508050 10.487312 10.473697 27 C 8.099314 7.516239 2.484395 9.395447 8.888560 28 C 10.321826 10.101033 3.778909 11.674713 11.479467 29 C 9.422809 8.687777 3.763815 10.700585 10.047395 30 C 10.454169 9.913478 4.266661 11.770939 11.286172 31 C 11.808168 11.139185 5.704586 13.109486 12.500504 32 H 2.765963 3.846647 4.315004 3.985915 4.811552 33 H 4.123121 4.471000 3.659848 5.449164 5.722601 34 H 2.942019 4.210123 4.680884 4.229876 5.209930 35 H 4.551449 3.774435 4.071499 5.567603 4.933475 36 H 3.381188 2.958792 5.335361 4.156256 3.803236 37 H 4.574384 4.589653 4.290037 5.532068 5.540544 38 H 3.962681 2.851453 4.917950 5.012593 4.165491 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153590 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335567 4.693686 7.095113 3.997567 5.204925 43 H 7.567749 8.282184 2.213693 8.914858 9.544958 44 H 5.408563 4.672781 8.125193 5.877512 5.188409 45 H 9.249264 9.498277 2.735437 10.614103 10.840237 46 H 7.330638 6.551152 2.673433 8.581843 7.912473 47 H 11.257848 11.134437 4.655182 12.619676 12.511560 48 H 9.761997 8.771662 4.633878 10.984086 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837812 0.000000 23 C 4.756546 8.826138 0.000000 24 C 7.934561 2.536669 9.768390 0.000000 25 C 2.091530 7.702334 5.217796 8.162961 0.000000 26 C 9.018416 3.022559 11.072188 1.401369 9.328412 27 C 8.100271 3.766762 9.714148 1.400860 7.980580 28 C 10.094738 4.404358 12.174968 2.421965 10.202573 29 C 9.281080 4.948090 10.948983 2.422034 8.982017 30 C 10.212498 5.203009 12.118535 2.791751 10.044352 31 C 11.474845 6.616756 13.395558 4.229693 11.163310 32 H 4.769748 4.230482 4.838647 5.697222 5.924840 33 H 3.245725 3.817286 6.102042 4.692543 3.888683 34 H 2.642746 4.444865 5.188090 5.972079 4.134697 35 H 6.321334 4.870027 5.694113 4.863490 6.510868 36 H 5.984512 5.798457 4.302511 6.375356 6.461744 37 H 6.875134 4.677803 5.930648 5.330817 7.535790 38 H 3.770862 5.622294 5.056986 5.623106 3.250998 39 H 4.680495 7.217184 3.372257 7.354252 4.238031 40 H 4.581407 8.524503 2.163060 9.986849 5.829516 41 H 5.641842 9.388826 2.141541 9.781192 5.300073 42 H 1.081185 6.861988 4.882238 8.273766 3.152448 43 H 7.557579 1.079923 9.796757 2.941683 8.488379 44 H 3.135873 8.551683 5.751252 8.775017 1.080506 45 H 9.163013 2.726936 11.317274 2.161998 9.694919 46 H 7.454894 4.031104 8.803341 2.146696 7.218826 47 H 10.969198 5.068158 13.169612 3.406309 11.139349 48 H 9.610244 5.890338 11.100749 3.406711 9.086179 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805504 6.152556 8.075685 7.531573 8.391765 33 H 5.792728 4.971647 6.892163 6.215965 7.073032 34 H 7.002951 6.439671 8.235331 7.760947 8.568220 35 H 6.183861 4.662492 7.124305 5.845844 6.978324 36 H 7.651079 6.349449 8.708737 7.584990 8.678830 37 H 6.461439 5.534658 7.555074 6.775398 7.690724 38 H 6.962026 5.267230 7.824817 6.357186 7.560724 39 H 8.745057 6.945558 9.631538 8.025166 9.310942 40 H 11.157770 10.230829 12.393538 11.562803 12.578040 41 H 11.162450 9.422363 12.094517 10.502155 11.793644 42 H 9.287861 8.600834 10.443800 9.836333 10.691870 43 H 2.916094 4.304244 4.246768 5.302416 5.276887 44 H 9.947185 8.448643 10.720531 9.341128 10.442378 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398660 3.329167 0.000000 34 H 9.946911 2.562140 1.782539 0.000000 35 H 8.226907 3.061649 4.269608 4.699687 0.000000 36 H 9.963402 2.502391 4.747983 4.521845 1.777479 37 H 9.003326 2.488094 4.909166 4.831489 1.774752 38 H 8.741200 4.038719 2.568013 3.507107 3.450681 39 H 10.467932 4.301059 4.513786 4.670730 3.444617 40 H 13.943080 4.520720 6.127512 4.696261 6.453735 41 H 12.943857 5.785753 6.577198 6.217359 5.484678 42 H 12.000914 4.678419 3.636458 2.534656 6.707176 43 H 6.618951 5.166569 4.632184 5.206706 5.932625 44 H 11.473225 6.864982 4.778306 5.186493 7.124819 45 H 4.587350 6.825794 5.997209 7.006971 6.639277 46 H 4.600700 5.592630 4.468071 5.939791 3.822122 47 H 2.674357 8.951048 7.786862 9.075402 8.139022 48 H 2.673183 8.068005 6.701625 8.300825 6.074236 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801231 0.000000 39 H 3.095566 4.632686 2.389882 0.000000 40 H 4.975493 6.200922 5.988355 4.955792 0.000000 41 H 4.460488 6.230148 4.724756 2.501792 4.297665 42 H 6.205213 6.991475 4.582161 5.346220 4.212505 43 H 6.842708 5.654937 6.600623 8.272143 9.365416 44 H 7.148525 8.296892 3.768045 4.598896 6.604830 45 H 7.950806 6.661147 7.482096 9.248871 11.196747 46 H 5.533380 4.945361 4.345938 5.923671 9.468852 47 H 9.689010 8.460587 8.859084 10.691142 13.301384 48 H 7.840486 7.199140 6.449688 8.003789 11.902853 41 42 43 44 45 41 H 0.000000 42 H 6.127859 0.000000 43 H 10.431208 7.513239 0.000000 44 H 5.502912 4.168881 9.341039 0.000000 45 H 11.600607 9.310705 2.267066 10.392997 0.000000 46 H 8.400485 8.022795 4.774067 7.655273 4.295411 47 H 13.147650 11.271473 4.702736 11.667807 2.461254 48 H 10.446534 10.255997 6.322290 9.330789 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6616896676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= 0.000001 0.000002 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2819 2632. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000777 -0.000003384 -0.000001992 2 9 0.000000483 -0.000002428 -0.000000089 3 9 -0.000000305 0.000001279 0.000000613 4 8 -0.000000317 0.000001493 0.000000698 5 7 -0.000000163 -0.000001096 0.000002882 6 7 -0.000000014 -0.000000343 -0.000001449 7 7 -0.000000115 0.000000168 0.000003908 8 7 -0.000000005 -0.000001199 0.000005503 9 7 -0.000000586 0.000002739 -0.000001073 10 6 -0.000000029 0.000000048 0.000000257 11 6 0.000000153 -0.000000329 -0.000001546 12 6 0.000000306 -0.000001333 0.000001454 13 6 -0.000000217 0.000000361 0.000000377 14 6 -0.000000031 0.000000959 -0.000002765 15 6 0.000000451 -0.000000908 -0.000001791 16 6 0.000000267 -0.000000869 0.000000112 17 6 -0.000000471 0.000001923 0.000000638 18 6 0.000000361 -0.000001165 -0.000001664 19 6 0.000000053 -0.000000610 0.000000188 20 6 -0.000000464 0.000002261 0.000000729 21 6 0.000000195 -0.000001989 0.000003954 22 6 0.000000682 -0.000002647 -0.000001875 23 6 -0.000000244 0.000000979 0.000000569 24 6 0.000000213 -0.000000353 -0.000001540 25 6 -0.000000337 -0.000000101 0.000005256 26 6 0.000000403 -0.000001101 -0.000002009 27 6 -0.000000208 0.000001364 -0.000001204 28 6 0.000000057 -0.000000392 -0.000001770 29 6 -0.000000382 0.000002066 -0.000000885 30 6 -0.000000185 0.000001311 -0.000001422 31 6 -0.000000214 0.000002108 -0.000001258 32 1 0.000000389 -0.000001438 -0.000001891 33 1 0.000000165 -0.000001408 0.000001619 34 1 0.000000434 -0.000002619 0.000001022 35 1 -0.000000258 0.000002013 -0.000002384 36 1 -0.000000117 0.000001470 -0.000002681 37 1 0.000000116 0.000000670 -0.000004038 38 1 -0.000000440 0.000001538 0.000001882 39 1 -0.000000632 0.000002914 0.000000849 40 1 0.000000334 -0.000001604 0.000000097 41 1 -0.000000781 0.000003483 0.000000999 42 1 0.000000365 -0.000003140 0.000003417 43 1 0.000000904 -0.000003708 -0.000002060 44 1 -0.000000605 0.000001035 0.000006227 45 1 0.000000639 -0.000002344 -0.000002403 46 1 -0.000000333 0.000001930 -0.000000750 47 1 0.000000361 -0.000000970 -0.000002156 48 1 -0.000000657 0.000003366 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000048 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= 3.77D-11 DEPred=-2.76D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00103 0.00273 0.00348 0.00464 0.00567 Eigenvalues --- 0.00803 0.00955 0.01287 0.01411 0.01490 Eigenvalues --- 0.01550 0.01826 0.01948 0.02089 0.02105 Eigenvalues --- 0.02149 0.02152 0.02183 0.02187 0.02191 Eigenvalues --- 0.02200 0.02206 0.02210 0.02217 0.02239 Eigenvalues --- 0.02267 0.02274 0.02282 0.02307 0.02436 Eigenvalues --- 0.02489 0.02517 0.02698 0.02829 0.04049 Eigenvalues --- 0.04883 0.05113 0.05352 0.05640 0.05692 Eigenvalues --- 0.05721 0.05818 0.06727 0.07027 0.07103 Eigenvalues --- 0.07784 0.08471 0.08734 0.09236 0.12445 Eigenvalues --- 0.14221 0.14983 0.15718 0.15954 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16008 Eigenvalues --- 0.16029 0.16051 0.16087 0.16273 0.17219 Eigenvalues --- 0.17489 0.19669 0.20413 0.20783 0.22095 Eigenvalues --- 0.22477 0.22749 0.23235 0.23793 0.24093 Eigenvalues --- 0.24229 0.24537 0.24906 0.24977 0.25012 Eigenvalues --- 0.25420 0.25818 0.25981 0.26976 0.27797 Eigenvalues --- 0.28373 0.29056 0.29779 0.30955 0.31603 Eigenvalues --- 0.32648 0.33715 0.33920 0.34113 0.34563 Eigenvalues --- 0.34568 0.34625 0.34863 0.34939 0.35157 Eigenvalues --- 0.35476 0.35499 0.35546 0.35595 0.35639 Eigenvalues --- 0.35668 0.35737 0.35903 0.36123 0.36370 Eigenvalues --- 0.37319 0.40051 0.40840 0.41980 0.42456 Eigenvalues --- 0.42912 0.43416 0.44243 0.45959 0.46018 Eigenvalues --- 0.46693 0.46828 0.47314 0.47512 0.47681 Eigenvalues --- 0.48007 0.49322 0.49450 0.50393 0.52459 Eigenvalues --- 0.52888 0.53304 0.54920 0.56624 0.60394 Eigenvalues --- 0.63884 0.65767 1.29717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.64229214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45130 0.54870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 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0.00000 0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 0.00000 -0.00000 3.14004 D98 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 -0.00000 -0.00000 0.02108 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 -0.00000 -0.00000 0.00000 -0.00000 -3.12059 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 -0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 -0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.195536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550566 2.613066 2 9 0 -3.555509 -0.924501 1.740370 3 9 0 -6.938733 -0.986763 -1.491342 4 8 0 -0.783481 0.306943 -1.221738 5 7 0 -2.203945 2.004664 0.784566 6 7 0 1.569244 -1.036891 0.238650 7 7 0 -1.994791 2.742641 -0.325209 8 7 0 -3.829924 3.466257 0.764814 9 7 0 8.696934 0.780170 -1.731246 10 6 0 -1.506684 -0.179440 -0.116627 11 6 0 -0.867546 -1.537788 0.291037 12 6 0 -1.387872 0.834093 1.047028 13 6 0 -2.976267 -0.397496 -0.489793 14 6 0 -0.783495 -2.491104 -0.903678 15 6 0 0.498766 -1.349439 0.899628 16 6 0 -3.934638 -0.764446 0.453128 17 6 0 -3.420278 -0.237463 -1.803048 18 6 0 2.669162 -0.932606 1.066608 19 6 0 -5.270055 -0.968570 0.152850 20 6 0 -4.752030 -0.433262 -2.158136 21 6 0 -3.306805 2.438550 1.412965 22 6 0 2.416284 -1.173655 2.389634 23 6 0 -5.651807 -0.795548 -1.168970 24 6 0 3.973954 -0.574159 0.479409 25 6 0 -2.993646 3.608028 -0.292540 26 6 0 5.158125 -0.666353 1.223100 27 6 0 4.034359 -0.132086 -0.848496 28 6 0 6.375393 -0.316881 0.660545 29 6 0 5.247180 0.218395 -1.422432 30 6 0 6.421056 0.127668 -0.666455 31 6 0 7.681724 0.489088 -1.256174 32 1 0 -1.519434 -1.969355 1.057731 33 1 0 -0.343564 1.144349 1.131960 34 1 0 -1.718983 0.407360 1.993653 35 1 0 -0.125215 -2.073253 -1.666064 36 1 0 -1.773569 -2.651010 -1.336580 37 1 0 -0.383520 -3.455327 -0.583062 38 1 0 -1.026597 1.241783 -1.341635 39 1 0 -2.695065 0.039496 -2.559111 40 1 0 -5.980301 -1.249144 0.920329 41 1 0 -5.093592 -0.310045 -3.178667 42 1 0 -3.674882 1.985478 2.323023 43 1 0 3.095588 -1.143322 3.228598 44 1 0 -3.115187 4.364810 -1.054118 45 1 0 5.135379 -1.024823 2.246393 46 1 0 3.117516 -0.064921 -1.422036 47 1 0 7.289585 -0.391424 1.238443 48 1 0 5.290857 0.562683 -2.449591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531220 4.239656 6.295513 0.000000 5 N 4.975506 3.364564 6.045379 2.987512 0.000000 6 N 2.561245 5.341431 8.682227 3.077977 4.877093 7 N 5.885784 4.488919 6.301658 2.864203 1.349057 8 N 7.045054 4.506192 5.880843 4.817517 2.186425 9 N 9.345237 12.848361 15.737016 9.505883 11.254237 10 C 3.802579 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387172 3.818180 12 C 3.569799 2.876113 6.369528 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416668 2.826808 14 C 3.953231 4.138756 6.363596 2.816066 5.007971 15 C 1.744557 4.162279 7.820784 2.981267 4.309047 16 C 5.225259 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261034 9.942720 4.323627 5.696865 19 C 6.536647 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144168 4.593008 21 C 5.820241 3.388090 5.775696 4.225230 1.341433 22 C 1.715279 6.012149 10.129820 5.047047 5.833050 23 C 7.480531 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642354 11.096884 5.128687 6.701483 25 C 7.009124 4.999224 6.173568 4.079877 2.086759 26 C 4.698480 8.732790 12.401807 6.498247 7.843896 27 C 4.972888 8.058303 11.025085 4.852180 6.793308 28 C 6.073749 10.007899 13.503530 7.428434 8.888757 29 C 6.290311 9.423209 12.245556 6.034650 7.973761 30 C 6.755956 10.316575 13.431544 7.228128 8.945346 31 C 8.189652 11.715499 14.696640 8.467235 10.207254 32 H 2.789400 2.388162 6.068942 3.304412 4.041781 33 H 3.266418 3.868707 7.410777 2.536665 2.078904 34 H 3.217477 2.282725 6.429195 3.350222 2.061178 35 H 4.400462 4.968938 6.901813 2.509198 5.191927 36 H 4.818617 3.952691 5.428867 3.121370 5.134178 37 H 3.891814 4.675995 7.063257 3.836998 5.915729 38 H 5.159588 4.537283 6.319983 0.973348 2.547325 39 H 6.418937 4.489454 4.494670 2.348243 3.909381 40 H 6.954116 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423574 42 H 5.677798 2.970137 5.834066 4.872680 2.128586 43 H 2.451420 6.819076 11.090083 6.079140 6.630849 44 H 7.964974 5.998322 6.591662 4.683080 3.127525 45 H 4.424147 8.706185 12.639474 6.988164 8.073438 46 H 4.904786 7.434309 10.098650 3.923796 6.121292 47 H 6.774656 10.869783 14.500042 8.468448 9.801753 48 H 7.116454 9.900792 12.364542 6.202468 8.289218 6 7 8 9 10 6 N 0.000000 7 N 5.225433 0.000000 8 N 7.050263 2.253771 0.000000 9 N 7.614865 10.960894 13.052492 0.000000 10 C 3.212908 2.969901 4.411971 10.375049 0.000000 11 C 2.488290 4.469062 5.834434 10.046981 1.555570 12 C 3.591461 2.427744 3.601604 10.460642 1.547727 13 C 4.647701 3.294062 4.151067 11.797954 1.531821 14 C 2.992495 5.403143 6.895995 10.063032 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534462 16 C 5.514793 4.082705 4.243461 12.911775 2.561604 17 C 5.450041 3.618984 4.525402 12.160080 2.551318 18 C 1.380655 6.098938 7.853610 6.862625 4.405109 19 C 6.840178 4.972825 4.702783 14.201573 3.854647 20 C 6.787301 4.587849 4.959855 13.510340 3.842455 21 C 6.101930 2.198886 1.322852 12.519026 3.526182 22 C 2.315797 6.493484 7.948833 7.761807 4.760198 23 C 7.360925 5.157953 5.022126 14.445948 4.320771 24 C 2.460633 6.875644 8.792436 5.387740 5.527065 25 C 6.532795 1.321996 1.355529 12.113476 4.072704 26 C 3.739853 8.073580 9.903207 4.831538 6.815543 27 C 2.842069 6.699891 8.797602 4.832293 5.589368 28 C 4.878062 8.966179 10.884462 3.509093 7.921492 29 C 4.226364 7.747377 9.885670 3.508811 6.890434 30 C 5.071045 8.819354 10.875537 2.595989 7.952715 31 C 6.474992 9.978985 12.060928 1.158047 9.282906 32 H 3.328710 4.933699 5.913547 10.941318 2.140811 33 H 3.035564 2.721108 4.204850 9.490056 2.159684 34 H 3.997291 3.302533 3.914456 11.068206 2.200611 35 H 2.751940 5.337232 7.093674 9.272356 2.809935 36 H 4.032509 5.492111 6.787150 11.025433 2.769146 37 H 3.215172 6.409173 7.848745 10.085257 3.494352 38 H 3.798427 2.055017 4.152596 9.742276 1.936750 39 H 5.212524 3.575989 4.907043 11.446029 2.725052 40 H 7.583230 5.776678 5.184912 15.052249 4.715167 41 H 7.523280 5.202277 5.604315 13.909069 4.717950 42 H 6.401577 3.226319 2.155171 13.074850 3.916612 43 H 3.358696 7.324084 8.676472 7.724955 5.770659 44 H 7.265915 2.101911 2.150991 12.362619 4.910844 45 H 4.092493 8.464410 10.136150 5.635981 7.100390 46 H 2.469767 5.934738 8.094347 5.651521 4.806290 47 H 5.842818 9.923055 11.779199 3.488884 8.902556 48 H 4.861654 7.895941 10.097118 3.487790 7.224959 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494068 17 C 3.548588 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425057 5.880442 4.269869 2.216360 19 C 4.441305 4.372698 2.449608 4.854233 5.829411 20 C 4.723097 4.816308 2.436798 4.643022 6.144930 21 C 4.797913 2.527942 3.431166 6.002950 5.393954 22 C 3.914108 4.506135 6.162234 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161953 6.512714 24 C 4.940059 5.572661 7.019696 5.312337 3.585327 25 C 5.598240 3.473855 4.010416 6.515955 6.180185 26 C 6.159289 6.718066 8.317128 6.569303 4.720261 27 C 5.225247 5.824698 7.024813 5.364674 4.127748 28 C 7.354408 7.857634 9.422491 7.643541 5.971439 29 C 6.588629 7.106422 8.299049 6.631706 5.513393 30 C 7.537523 8.025860 9.413644 7.669406 6.301427 31 C 8.921441 9.363832 10.722227 8.981410 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642437 34 H 2.721663 1.089878 2.897596 4.203660 3.033421 35 H 2.160560 4.172269 3.510024 1.090488 2.737888 36 H 2.170087 4.239845 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766345 3.750256 39 H 3.735103 3.917189 2.133568 3.577498 4.908418 40 H 5.159418 5.044436 3.426072 5.645907 6.479877 41 H 5.604076 5.735670 3.423559 5.339432 6.999092 42 H 4.942015 2.860816 3.752142 6.229889 5.528749 43 H 4.948869 5.363845 7.158919 5.825762 3.494291 44 H 6.457709 4.456949 4.797637 7.243134 7.037785 45 H 6.334166 6.888168 8.583651 6.863380 4.839146 46 H 4.580903 5.215652 6.173643 4.623088 3.727996 47 H 8.291593 8.765661 10.410311 8.612314 6.866427 48 H 7.060379 7.543569 8.550327 6.972317 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767527 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402153 4.185290 6.869995 4.129250 4.805074 22 C 6.652196 7.247102 1.368375 8.007813 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745814 1.475049 9.258180 9.116978 25 C 4.534316 4.153486 7.384581 5.130854 4.785853 26 C 9.125832 9.106619 2.508050 10.487311 10.473694 27 C 8.099323 7.516242 2.484396 9.395452 8.888560 28 C 10.321826 10.101028 3.778910 11.674713 11.479463 29 C 9.422817 8.687779 3.763815 10.700590 10.047394 30 C 10.454173 9.913476 4.266661 11.770942 11.286169 31 C 11.808172 11.139183 5.704587 13.109489 12.500501 32 H 2.765964 3.846649 4.315004 3.985917 4.811555 33 H 4.123121 4.471000 3.659853 5.449165 5.722601 34 H 2.942018 4.210123 4.680891 4.229876 5.209930 35 H 4.551445 3.774431 4.071500 5.567598 4.933470 36 H 3.381183 2.958793 5.335361 4.156250 3.803235 37 H 4.574382 4.589653 4.290035 5.532065 5.540543 38 H 3.962680 2.851452 4.917950 5.012592 4.165489 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335576 4.693693 7.095117 3.997578 5.204935 43 H 7.567751 8.282183 2.213694 8.914861 9.544957 44 H 5.408564 4.672782 8.125195 5.877514 5.188411 45 H 9.249260 9.498272 2.735439 10.614101 10.840235 46 H 7.330651 6.551159 2.673433 8.581852 7.912476 47 H 11.257844 11.134431 4.655182 12.619674 12.511555 48 H 9.762008 8.771666 4.633878 10.984093 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837810 0.000000 23 C 4.756554 8.826139 0.000000 24 C 7.934569 2.536670 9.768390 0.000000 25 C 2.091530 7.702331 5.217800 8.162968 0.000000 26 C 9.018398 3.022557 11.072187 1.401369 9.328390 27 C 8.100313 3.766766 9.714150 1.400860 7.980627 28 C 10.094726 4.404357 12.174966 2.421965 10.202557 29 C 9.281122 4.948094 10.948984 2.422034 8.982064 30 C 10.212514 5.203011 12.118534 2.791751 10.044368 31 C 11.474863 6.616759 13.395557 4.229693 11.163329 32 H 4.769749 4.230482 4.838649 5.697222 5.924840 33 H 3.245723 3.817283 6.102043 4.692553 3.888682 34 H 2.642746 4.444867 5.188090 5.972089 4.134697 35 H 6.321336 4.870029 5.694107 4.863488 6.510869 36 H 5.984515 5.798458 4.302507 6.375354 6.461746 37 H 6.875136 4.677805 5.930646 5.330812 7.535791 38 H 3.770864 5.622290 5.056985 5.623110 3.250999 39 H 4.680499 7.217181 3.372257 7.354249 4.238032 40 H 4.581415 8.524506 2.163060 9.986852 5.829519 41 H 5.641849 9.388825 2.141541 9.781189 5.300076 42 H 1.081185 6.861987 4.882249 8.273775 3.152447 43 H 7.557577 1.079923 9.796759 2.941685 8.488375 44 H 3.135873 8.551679 5.751254 8.775024 1.080506 45 H 9.162970 2.726930 11.317273 2.161999 9.694872 46 H 7.454964 4.031110 8.803345 2.146696 7.218906 47 H 10.969170 5.068155 13.169609 3.406309 11.139317 48 H 9.610307 5.890343 11.100751 3.406712 9.086253 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805509 6.152551 8.075688 7.531569 8.391764 33 H 5.792713 4.971691 6.892156 6.216006 7.073049 34 H 7.002944 6.439702 8.235329 7.760978 8.568234 35 H 6.183875 4.662468 7.124315 5.845822 6.978319 36 H 7.651091 6.349428 8.708746 7.584970 8.678825 37 H 6.461457 5.534623 7.555086 6.775365 7.690713 38 H 6.962014 5.267256 7.824808 6.357211 7.560732 39 H 8.745051 6.945559 9.631532 8.025166 9.310939 40 H 11.157771 10.230835 12.393539 11.562808 12.578043 41 H 11.162446 9.422360 12.094512 10.502151 11.793639 42 H 9.287844 8.600873 10.443789 9.836372 10.691885 43 H 2.916089 4.304252 4.246766 5.302424 5.276892 44 H 9.947161 8.448691 10.720514 9.341178 10.442394 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398679 3.329164 0.000000 34 H 9.946927 2.562137 1.782539 0.000000 35 H 8.226901 3.061649 4.269611 4.699688 0.000000 36 H 9.963396 2.502391 4.747984 4.521842 1.777479 37 H 9.003314 2.488095 4.909167 4.831488 1.774752 38 H 8.741208 4.038719 2.568015 3.507107 3.450683 39 H 10.467929 4.301062 4.513786 4.670730 3.444614 40 H 13.943083 4.520721 6.127512 4.696261 6.453729 41 H 12.943852 5.785756 6.577198 6.217358 5.484673 42 H 12.000931 4.678421 3.636456 2.534656 6.707179 43 H 6.618956 5.166568 4.632180 5.206708 5.932627 44 H 11.473245 6.864982 4.778306 5.186492 7.124821 45 H 4.587349 6.825804 5.997173 7.006947 6.639305 46 H 4.600700 5.592621 4.468143 5.939840 3.822074 47 H 2.674357 8.951053 7.786842 9.075390 8.139040 48 H 2.673183 8.067998 6.701682 8.300867 6.074200 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801232 0.000000 39 H 3.095571 4.632688 2.389880 0.000000 40 H 4.975486 6.200918 5.988354 4.955792 0.000000 41 H 4.460488 6.230148 4.724754 2.501792 4.297665 42 H 6.205217 6.991478 4.582163 5.346226 4.212516 43 H 6.842709 5.654937 6.600619 8.272140 9.365419 44 H 7.148528 8.296894 3.768046 4.598897 6.604832 45 H 7.950833 6.661187 7.482072 9.248864 11.196746 46 H 5.533341 4.945299 4.345988 5.923676 9.468861 47 H 9.689027 8.460611 8.859067 10.691134 13.301383 48 H 7.840455 7.199090 6.449727 8.003791 11.902861 41 42 43 44 45 41 H 0.000000 42 H 6.127868 0.000000 43 H 10.431206 7.513237 0.000000 44 H 5.502914 4.168881 9.341034 0.000000 45 H 11.600605 9.310665 2.267050 10.392948 0.000000 46 H 8.400484 8.022859 4.774078 7.655355 4.295411 47 H 13.147645 11.271447 4.702731 11.667772 2.461252 48 H 10.446530 10.256055 6.322300 9.330868 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611855185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 950. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 950. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3358 2814. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000716 -0.000003173 -0.000001924 2 9 0.000000495 -0.000002411 -0.000000123 3 9 -0.000000236 0.000001288 0.000000643 4 8 -0.000000336 0.000001356 0.000000655 5 7 0.000000230 -0.000001340 0.000003103 6 7 0.000000338 -0.000000216 -0.000001466 7 7 -0.000000210 0.000000330 0.000003714 8 7 0.000000117 -0.000001268 0.000005122 9 7 -0.000000445 0.000002775 -0.000001123 10 6 0.000000126 -0.000000011 0.000000248 11 6 0.000000165 -0.000000446 -0.000001564 12 6 0.000000245 -0.000001442 0.000001460 13 6 -0.000000029 0.000000407 0.000000434 14 6 -0.000000047 0.000001015 -0.000002742 15 6 0.000000222 -0.000001087 -0.000001676 16 6 0.000000046 -0.000000940 0.000000315 17 6 -0.000000571 0.000001938 0.000000454 18 6 0.000000396 -0.000001090 -0.000001665 19 6 0.000000085 -0.000000590 0.000000150 20 6 -0.000000535 0.000002244 0.000000818 21 6 -0.000000127 -0.000001729 0.000003926 22 6 0.000000754 -0.000002735 -0.000002124 23 6 -0.000000217 0.000000992 0.000000513 24 6 0.000000058 -0.000000334 -0.000001616 25 6 -0.000000579 0.000000093 0.000005554 26 6 0.000000230 -0.000001150 -0.000002079 27 6 -0.000000202 0.000001309 -0.000000927 28 6 0.000000219 -0.000000435 -0.000001730 29 6 -0.000000573 0.000002139 -0.000000972 30 6 -0.000000228 0.000001263 -0.000001291 31 6 -0.000000222 0.000002118 -0.000001279 32 1 0.000000391 -0.000001433 -0.000001931 33 1 0.000000199 -0.000001399 0.000001587 34 1 0.000000424 -0.000002616 0.000001071 35 1 -0.000000241 0.000002027 -0.000002412 36 1 -0.000000147 0.000001471 -0.000002695 37 1 0.000000120 0.000000674 -0.000004021 38 1 -0.000000444 0.000001583 0.000001902 39 1 -0.000000599 0.000002902 0.000000828 40 1 0.000000342 -0.000001591 0.000000074 41 1 -0.000000756 0.000003477 0.000001018 42 1 0.000000420 -0.000003194 0.000003496 43 1 0.000000880 -0.000003727 -0.000002068 44 1 -0.000000556 0.000000958 0.000006250 45 1 0.000000658 -0.000002417 -0.000002428 46 1 -0.000000307 0.000002000 -0.000000731 47 1 0.000000363 -0.000001018 -0.000002214 48 1 -0.000000629 0.000003431 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006250 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 0.000000271 RMS 0.000000070 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 40 DE= 4.73D-11 DEPred=-2.20D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00150 0.00255 0.00343 0.00484 0.00558 Eigenvalues --- 0.00816 0.00957 0.01266 0.01419 0.01491 Eigenvalues --- 0.01548 0.01827 0.01950 0.02089 0.02105 Eigenvalues --- 0.02149 0.02153 0.02181 0.02187 0.02191 Eigenvalues --- 0.02201 0.02206 0.02210 0.02218 0.02238 Eigenvalues --- 0.02268 0.02274 0.02282 0.02306 0.02448 Eigenvalues --- 0.02483 0.02510 0.02712 0.02832 0.04048 Eigenvalues --- 0.04884 0.05122 0.05349 0.05638 0.05685 Eigenvalues --- 0.05718 0.05830 0.06697 0.06908 0.07083 Eigenvalues --- 0.07772 0.08444 0.08737 0.09232 0.12451 Eigenvalues --- 0.14147 0.14968 0.15706 0.15950 0.15989 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16012 Eigenvalues --- 0.16038 0.16048 0.16090 0.16264 0.17236 Eigenvalues --- 0.17476 0.19709 0.20475 0.20769 0.22095 Eigenvalues --- 0.22474 0.22748 0.23228 0.23814 0.24080 Eigenvalues --- 0.24219 0.24491 0.24901 0.24988 0.25018 Eigenvalues --- 0.25405 0.25835 0.25979 0.26943 0.27777 Eigenvalues --- 0.28347 0.29076 0.29764 0.30968 0.31603 Eigenvalues --- 0.32630 0.33739 0.33915 0.34108 0.34556 Eigenvalues --- 0.34571 0.34627 0.34885 0.34940 0.35137 Eigenvalues --- 0.35477 0.35500 0.35551 0.35594 0.35636 Eigenvalues --- 0.35664 0.35731 0.35910 0.36123 0.36381 Eigenvalues --- 0.37244 0.40088 0.40697 0.41977 0.42429 Eigenvalues --- 0.42915 0.43397 0.44246 0.45907 0.45980 Eigenvalues --- 0.46655 0.46746 0.47311 0.47513 0.47663 Eigenvalues --- 0.48068 0.49175 0.49467 0.50232 0.52481 Eigenvalues --- 0.52892 0.53267 0.54907 0.56616 0.60325 Eigenvalues --- 0.63760 0.65730 1.29724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-9.29127565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40075 0.59925 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61872 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 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64605 0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 -0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 -0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 -0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 -0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 0.00000 -0.00000 0.00000 1.87773 A24 1.89413 0.00000 -0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 -0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 -0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 -0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 -0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 -0.00000 0.00000 0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 0.00000 0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 -0.00000 0.00000 0.00000 2.09232 A45 2.00345 0.00000 0.00000 -0.00000 0.00000 2.00345 A46 2.07640 -0.00000 0.00000 -0.00000 0.00000 2.07640 A47 2.20331 0.00000 -0.00000 0.00000 -0.00000 2.20331 A48 2.04214 0.00000 -0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 -0.00000 0.00000 0.00000 2.12639 A51 2.06687 0.00000 0.00000 -0.00000 0.00000 2.06687 A52 2.12465 -0.00000 -0.00000 0.00000 0.00000 2.12465 A53 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 -0.00000 0.00000 -0.00000 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3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.846265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550570 2.613068 2 9 0 -3.555507 -0.924492 1.740375 3 9 0 -6.938737 -0.986766 -1.491331 4 8 0 -0.783483 0.306934 -1.221744 5 7 0 -2.203940 2.004666 0.784554 6 7 0 1.569243 -1.036893 0.238652 7 7 0 -1.994788 2.742637 -0.325226 8 7 0 -3.829914 3.466265 0.764800 9 7 0 8.696930 0.780185 -1.731238 10 6 0 -1.506684 -0.179443 -0.116630 11 6 0 -0.867547 -1.537790 0.291039 12 6 0 -1.387869 0.834095 1.047020 13 6 0 -2.976268 -0.397499 -0.489792 14 6 0 -0.783496 -2.491110 -0.903673 15 6 0 0.498765 -1.349440 0.899630 16 6 0 -3.934638 -0.764444 0.453133 17 6 0 -3.420281 -0.237472 -1.803047 18 6 0 2.669161 -0.932608 1.066609 19 6 0 -5.270055 -0.968567 0.152857 20 6 0 -4.752034 -0.433271 -2.158132 21 6 0 -3.306796 2.438559 1.412955 22 6 0 2.416284 -1.173657 2.389636 23 6 0 -5.651810 -0.795551 -1.168963 24 6 0 3.973952 -0.574159 0.479411 25 6 0 -2.993640 3.608027 -0.292558 26 6 0 5.158127 -0.666388 1.223091 27 6 0 4.034353 -0.132047 -0.848482 28 6 0 6.375396 -0.316912 0.660537 29 6 0 5.247173 0.218438 -1.422416 30 6 0 6.421053 0.127676 -0.666450 31 6 0 7.681721 0.489100 -1.256167 32 1 0 -1.519436 -1.969354 1.057734 33 1 0 -0.343560 1.144350 1.131950 34 1 0 -1.718980 0.407367 1.993647 35 1 0 -0.125216 -2.073262 -1.666059 36 1 0 -1.773570 -2.651017 -1.336574 37 1 0 -0.383523 -3.455333 -0.583054 38 1 0 -1.026597 1.241774 -1.341644 39 1 0 -2.695069 0.039481 -2.559113 40 1 0 -5.980301 -1.249136 0.920339 41 1 0 -5.093598 -0.310060 -3.178663 42 1 0 -3.674871 1.985494 2.323017 43 1 0 3.095589 -1.143321 3.228599 44 1 0 -3.115182 4.364805 -1.054140 45 1 0 5.135385 -1.024891 2.246372 46 1 0 3.117505 -0.064855 -1.422012 47 1 0 7.289592 -0.391483 1.238426 48 1 0 5.290846 0.562757 -2.449564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531225 4.239656 6.295513 0.000000 5 N 4.975513 3.364564 6.045380 2.987511 0.000000 6 N 2.561245 5.341429 8.682227 3.077978 4.877089 7 N 5.885792 4.488918 6.301657 2.864202 1.349057 8 N 7.045060 4.506195 5.880850 4.817518 2.186425 9 N 9.345236 12.848356 15.737019 9.505881 11.254223 10 C 3.802582 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569805 2.876112 6.369528 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826808 14 C 3.953229 4.138759 6.363598 2.816065 5.007971 15 C 1.744557 4.162278 7.820784 2.981269 4.309047 16 C 5.225259 1.351425 3.585384 3.725969 3.282243 17 C 6.219613 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261031 9.942720 4.323630 5.696863 19 C 6.536646 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144168 4.593008 21 C 5.820246 3.388093 5.775701 4.225231 1.341433 22 C 1.715280 6.012146 10.129819 5.047051 5.833052 23 C 7.480530 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642351 11.096885 5.128688 6.701478 25 C 7.009131 4.999224 6.173570 4.079877 2.086759 26 C 4.698480 8.732790 12.401808 6.498254 7.843907 27 C 4.972887 8.058295 11.025085 4.852172 6.793279 28 C 6.073749 10.007899 13.503532 7.428439 8.888763 29 C 6.290309 9.423201 12.245557 6.034642 7.973732 30 C 6.755955 10.316570 13.431545 7.228127 8.945335 31 C 8.189651 11.715494 14.696642 8.467234 10.207242 32 H 2.789400 2.388163 6.068940 3.304412 4.041783 33 H 3.266427 3.868707 7.410777 2.536666 2.078904 34 H 3.217482 2.282724 6.429195 3.350222 2.061178 35 H 4.400460 4.968940 6.901816 2.509196 5.191926 36 H 4.818616 3.952696 5.428869 3.121367 5.134178 37 H 3.891810 4.675998 7.063259 3.836997 5.915729 38 H 5.159594 4.537283 6.319983 0.973348 2.547324 39 H 6.418939 4.489454 4.494670 2.348243 3.909381 40 H 6.954114 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773605 5.423575 42 H 5.677802 2.970141 5.834073 4.872682 2.128586 43 H 2.451421 6.819074 11.090082 6.079144 6.630851 44 H 7.964981 5.998322 6.591663 4.683079 3.127525 45 H 4.424148 8.706189 12.639474 6.988175 8.073464 46 H 4.904784 7.434296 10.098650 3.923779 6.121244 47 H 6.774657 10.869785 14.500044 8.468456 9.801769 48 H 7.116452 9.900781 12.364543 6.202456 8.289176 6 7 8 9 10 6 N 0.000000 7 N 5.225430 0.000000 8 N 7.050260 2.253771 0.000000 9 N 7.614865 10.960881 13.052473 0.000000 10 C 3.212907 2.969900 4.411973 10.375046 0.000000 11 C 2.488290 4.469061 5.834435 10.046982 1.555570 12 C 3.591458 2.427744 3.601604 10.460631 1.547727 13 C 4.647701 3.294061 4.151070 11.797953 1.531821 14 C 2.992496 5.403141 6.895998 10.063037 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514792 4.082704 4.243465 12.911772 2.561604 17 C 5.450042 3.618983 4.525407 12.160082 2.551318 18 C 1.380655 6.098938 7.853607 6.862625 4.405109 19 C 6.840178 4.972824 4.702788 14.201572 3.854647 20 C 6.787302 4.587848 4.959861 13.510342 3.842455 21 C 6.101927 2.198886 1.322852 12.519009 3.526184 22 C 2.315797 6.493487 7.948833 7.761806 4.760200 23 C 7.360926 5.157953 5.022133 14.445949 4.320771 24 C 2.460633 6.875640 8.792429 5.387740 5.527064 25 C 6.532792 1.321996 1.355529 12.113460 4.072704 26 C 3.739851 8.073594 9.903219 4.831538 6.815546 27 C 2.842072 6.699861 8.797569 4.832293 5.589359 28 C 4.878060 8.966189 10.884469 3.509093 7.921494 29 C 4.226366 7.747347 9.885636 3.508811 6.890425 30 C 5.071045 8.819344 10.875523 2.595989 7.952713 31 C 6.474993 9.978973 12.060911 1.158047 9.282903 32 H 3.328711 4.933700 5.913550 10.941319 2.140811 33 H 3.035559 2.721109 4.204849 9.490044 2.159684 34 H 3.997287 3.302533 3.914456 11.068195 2.200610 35 H 2.751941 5.337229 7.093675 9.272361 2.809935 36 H 4.032510 5.492109 6.787154 11.025438 2.769146 37 H 3.215174 6.409171 7.848748 10.085265 3.494352 38 H 3.798427 2.055015 4.152596 9.742271 1.936750 39 H 5.212525 3.575988 4.907048 11.446032 2.725052 40 H 7.583229 5.776677 5.184917 15.052247 4.715167 41 H 7.523282 5.202277 5.604322 13.909074 4.717950 42 H 6.401573 3.226319 2.155171 13.074832 3.916615 43 H 3.358696 7.324088 8.676472 7.724952 5.770661 44 H 7.265913 2.101911 2.150991 12.362603 4.910843 45 H 4.092488 8.464440 10.136179 5.635982 7.100397 46 H 2.469773 5.934685 8.094294 5.651522 4.806275 47 H 5.842816 9.923075 11.779217 3.488884 8.902561 48 H 4.861658 7.895895 10.097067 3.487790 7.224947 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059862 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840832 4.494067 17 C 3.548588 3.660852 1.395490 3.583349 4.888748 18 C 3.670975 4.425055 5.880442 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854236 5.829410 20 C 4.723097 4.816308 2.436798 4.643023 6.144930 21 C 4.797915 2.527943 3.431169 6.002953 5.393954 22 C 3.914108 4.506136 6.162235 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161955 6.512714 24 C 4.940059 5.572656 7.019696 5.312338 3.585327 25 C 5.598240 3.473855 4.010417 6.515955 6.180185 26 C 6.159287 6.718074 8.317130 6.569294 4.720259 27 C 5.225250 5.824676 7.024808 5.364689 4.127750 28 C 7.354407 7.857638 9.422493 7.643535 5.971438 29 C 6.588631 7.106401 8.299045 6.631720 5.513394 30 C 7.537523 8.025851 9.413643 7.669410 6.301427 31 C 8.921442 9.363822 10.722226 8.981415 7.721564 32 H 1.095001 2.806555 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721663 1.089878 2.897595 4.203661 3.033421 35 H 2.160560 4.172268 3.510026 1.090488 2.737888 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449987 2.685905 3.766343 3.750258 39 H 3.735102 3.917190 2.133568 3.577497 4.908419 40 H 5.159418 5.044436 3.426072 5.645910 6.479876 41 H 5.604075 5.735670 3.423559 5.339432 6.999093 42 H 4.942018 2.860816 3.752146 6.229893 5.528749 43 H 4.948869 5.363847 7.158919 5.825762 3.494292 44 H 6.457709 4.456949 4.797637 7.243133 7.037786 45 H 6.334160 6.888187 8.583655 6.863362 4.839142 46 H 4.580909 5.215614 6.173634 4.623116 3.728000 47 H 8.291591 8.765672 10.410315 8.612303 6.866425 48 H 7.060383 7.543538 8.550320 6.972339 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402157 4.185295 6.869991 4.129255 4.805079 22 C 6.652195 7.247104 1.368375 8.007811 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745815 1.475049 9.258179 9.116980 25 C 4.534317 4.153488 7.384579 5.130855 4.785855 26 C 9.125833 9.106622 2.508050 10.487312 10.473696 27 C 8.099317 7.516241 2.484395 9.395449 8.888561 28 C 10.321826 10.101032 3.778909 11.674713 11.479466 29 C 9.422812 8.687778 3.763815 10.700587 10.047395 30 C 10.454171 9.913478 4.266661 11.770940 11.286171 31 C 11.808170 11.139185 5.704587 13.109487 12.500503 32 H 2.765963 3.846647 4.315004 3.985915 4.811552 33 H 4.123121 4.471001 3.659851 5.449165 5.722602 34 H 2.942018 4.210123 4.680888 4.229875 5.209930 35 H 4.551448 3.774433 4.071500 5.567601 4.933472 36 H 3.381186 2.958792 5.335361 4.156254 3.803235 37 H 4.574384 4.589653 4.290035 5.532067 5.540543 38 H 3.962680 2.851453 4.917952 5.012592 4.165490 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335582 4.693698 7.095113 3.997585 5.204941 43 H 7.567750 8.282184 2.213693 8.914859 9.544958 44 H 5.408565 4.672783 8.125194 5.877515 5.188412 45 H 9.249263 9.498276 2.735438 10.614102 10.840237 46 H 7.330642 6.551155 2.673433 8.581846 7.912474 47 H 11.257847 11.134435 4.655182 12.619676 12.511559 48 H 9.762001 8.771664 4.633878 10.984088 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837810 0.000000 23 C 4.756559 8.826138 0.000000 24 C 7.934562 2.536669 9.768390 0.000000 25 C 2.091530 7.702333 5.217801 8.162963 0.000000 26 C 9.018407 3.022558 11.072188 1.401369 9.328404 27 C 8.100282 3.766763 9.714149 1.400860 7.980594 28 C 10.094731 4.404358 12.174968 2.421965 10.202567 29 C 9.281091 4.948091 10.948983 2.422034 8.982031 30 C 10.212500 5.203010 12.118535 2.791751 10.044356 31 C 11.474847 6.616757 13.395558 4.229693 11.163314 32 H 4.769752 4.230482 4.838647 5.697222 5.924841 33 H 3.245721 3.817286 6.102043 4.692547 3.888682 34 H 2.642746 4.444868 5.188089 5.972084 4.134697 35 H 6.321338 4.870028 5.694110 4.863490 6.510868 36 H 5.984520 5.798457 4.302510 6.375356 6.461747 37 H 6.875139 4.677803 5.930647 5.330814 7.535791 38 H 3.770864 5.622294 5.056986 5.623109 3.250998 39 H 4.680503 7.217183 3.372257 7.354252 4.238034 40 H 4.581419 8.524504 2.163060 9.986850 5.829520 41 H 5.641854 9.388826 2.141541 9.781192 5.300078 42 H 1.081185 6.861985 4.882256 8.273767 3.152447 43 H 7.557576 1.079923 9.796758 2.941683 8.488378 44 H 3.135873 8.551682 5.751255 8.775019 1.080506 45 H 9.162996 2.726934 11.317274 2.161999 9.694903 46 H 7.454916 4.031106 8.803342 2.146696 7.218852 47 H 10.969185 5.068157 13.169611 3.406309 11.139338 48 H 9.610262 5.890340 11.100750 3.406711 9.086201 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805506 6.152554 8.075686 7.531572 8.391765 33 H 5.792723 4.971662 6.892161 6.215979 7.073038 34 H 7.002950 6.439682 8.235331 7.760958 8.568225 35 H 6.183866 4.662485 7.124309 5.845837 6.978323 36 H 7.651083 6.349442 8.708740 7.584984 8.678828 37 H 6.461444 5.534646 7.555077 6.775386 7.690719 38 H 6.962023 5.267239 7.824816 6.357195 7.560728 39 H 8.745056 6.945559 9.631536 8.025167 9.310941 40 H 11.157771 10.230831 12.393538 11.562804 12.578041 41 H 11.162449 9.422362 12.094516 10.502154 11.793643 42 H 9.287851 8.600844 10.443792 9.836342 10.691871 43 H 2.916092 4.304246 4.246767 5.302419 5.276889 44 H 9.947177 8.448658 10.720525 9.341143 10.442382 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398667 3.329166 0.000000 34 H 9.946917 2.562139 1.782539 0.000000 35 H 8.226906 3.061649 4.269609 4.699687 0.000000 36 H 9.963400 2.502391 4.747984 4.521844 1.777480 37 H 9.003321 2.488095 4.909166 4.831489 1.774752 38 H 8.741204 4.038719 2.568015 3.507107 3.450681 39 H 10.467932 4.301059 4.513786 4.670729 3.444615 40 H 13.943081 4.520720 6.127512 4.696260 6.453732 41 H 12.943856 5.785754 6.577199 6.217358 5.484676 42 H 12.000915 4.678426 3.636454 2.534656 6.707182 43 H 6.618953 5.166569 4.632183 5.206708 5.932626 44 H 11.473231 6.864983 4.778306 5.186492 7.124819 45 H 4.587350 6.825798 5.997198 7.006965 6.639287 46 H 4.600700 5.592627 4.468095 5.939807 3.822107 47 H 2.674357 8.951050 7.786856 9.075400 8.139029 48 H 2.673183 8.068003 6.701644 8.300839 6.074225 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963814 4.801231 0.000000 39 H 3.095568 4.632686 2.389881 0.000000 40 H 4.975491 6.200921 5.988354 4.955792 0.000000 41 H 4.460488 6.230147 4.724756 2.501792 4.297665 42 H 6.205223 6.991482 4.582163 5.346230 4.212523 43 H 6.842708 5.654936 6.600623 8.272142 9.365417 44 H 7.148528 8.296893 3.768045 4.598898 6.604833 45 H 7.950815 6.661159 7.482090 9.248869 11.196746 46 H 5.533367 4.945340 4.345955 5.923673 9.468855 47 H 9.689016 8.460594 8.859080 10.691140 13.301384 48 H 7.840476 7.199122 6.449701 8.003790 11.902855 41 42 43 44 45 41 H 0.000000 42 H 6.127874 0.000000 43 H 10.431208 7.513234 0.000000 44 H 5.502916 4.168881 9.341037 0.000000 45 H 11.600607 9.310688 2.267061 10.392981 0.000000 46 H 8.400485 8.022815 4.774071 7.655299 4.295411 47 H 13.147649 11.271460 4.702734 11.667795 2.461253 48 H 10.446534 10.256013 6.322293 9.330814 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611718000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000742 -0.000002966 -0.000001959 2 9 0.000000494 -0.000002421 -0.000000122 3 9 -0.000000318 0.000001277 0.000000622 4 8 -0.000000335 0.000001390 0.000000678 5 7 -0.000000042 -0.000001083 0.000003192 6 7 0.000000000 -0.000000116 -0.000001567 7 7 -0.000000350 0.000000145 0.000003956 8 7 -0.000000198 -0.000001371 0.000005279 9 7 -0.000000552 0.000002725 -0.000001081 10 6 -0.000000028 -0.000000019 0.000000266 11 6 0.000000156 -0.000000422 -0.000001564 12 6 0.000000221 -0.000001427 0.000001499 13 6 -0.000000128 0.000000331 0.000000311 14 6 -0.000000044 0.000001003 -0.000002770 15 6 0.000000465 -0.000001207 -0.000001721 16 6 0.000000211 -0.000000847 0.000000078 17 6 -0.000000382 0.000001923 0.000000752 18 6 0.000000214 -0.000001064 -0.000001719 19 6 0.000000112 -0.000000614 0.000000256 20 6 -0.000000488 0.000002267 0.000000747 21 6 0.000000294 -0.000002025 0.000003921 22 6 0.000000691 -0.000002948 -0.000001832 23 6 -0.000000238 0.000000973 0.000000553 24 6 0.000000250 -0.000000285 -0.000001563 25 6 -0.000000225 0.000000264 0.000005279 26 6 0.000000413 -0.000001118 -0.000001961 27 6 -0.000000211 0.000001328 -0.000001147 28 6 0.000000145 -0.000000336 -0.000001848 29 6 -0.000000331 0.000002091 -0.000000945 30 6 -0.000000218 0.000001270 -0.000001333 31 6 -0.000000269 0.000002122 -0.000001242 32 1 0.000000418 -0.000001419 -0.000001919 33 1 0.000000201 -0.000001444 0.000001600 34 1 0.000000475 -0.000002581 0.000001010 35 1 -0.000000266 0.000002001 -0.000002391 36 1 -0.000000124 0.000001474 -0.000002694 37 1 0.000000114 0.000000662 -0.000004028 38 1 -0.000000431 0.000001534 0.000001871 39 1 -0.000000650 0.000002910 0.000000832 40 1 0.000000318 -0.000001603 0.000000069 41 1 -0.000000778 0.000003485 0.000000984 42 1 0.000000436 -0.000003119 0.000003406 43 1 0.000000898 -0.000003754 -0.000002063 44 1 -0.000000605 0.000001055 0.000006201 45 1 0.000000625 -0.000002360 -0.000002430 46 1 -0.000000364 0.000001934 -0.000000753 47 1 0.000000340 -0.000000971 -0.000002182 48 1 -0.000000656 0.000003353 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000039 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= -4.32D-11 DEPred=-2.85D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00103 0.00268 0.00325 0.00457 0.00566 Eigenvalues --- 0.00820 0.00956 0.01316 0.01425 0.01493 Eigenvalues --- 0.01550 0.01826 0.01950 0.02089 0.02105 Eigenvalues --- 0.02148 0.02152 0.02186 0.02188 0.02194 Eigenvalues --- 0.02201 0.02207 0.02212 0.02218 0.02239 Eigenvalues --- 0.02268 0.02275 0.02282 0.02307 0.02435 Eigenvalues --- 0.02482 0.02513 0.02685 0.02834 0.04048 Eigenvalues --- 0.04882 0.05128 0.05350 0.05638 0.05687 Eigenvalues --- 0.05719 0.05813 0.06718 0.07028 0.07166 Eigenvalues --- 0.07796 0.08483 0.08737 0.09226 0.12478 Eigenvalues --- 0.14101 0.14925 0.15657 0.15959 0.15987 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16009 Eigenvalues --- 0.16031 0.16047 0.16090 0.16277 0.17225 Eigenvalues --- 0.17569 0.19765 0.20328 0.20546 0.22099 Eigenvalues --- 0.22458 0.22745 0.23234 0.23787 0.24097 Eigenvalues --- 0.24245 0.24567 0.24905 0.24975 0.25014 Eigenvalues --- 0.25423 0.25857 0.25995 0.27028 0.27793 Eigenvalues --- 0.28335 0.29044 0.29778 0.30949 0.31603 Eigenvalues --- 0.32597 0.33651 0.33936 0.34107 0.34557 Eigenvalues --- 0.34568 0.34630 0.34854 0.34943 0.35155 Eigenvalues --- 0.35476 0.35500 0.35548 0.35621 0.35637 Eigenvalues --- 0.35658 0.35744 0.35905 0.36128 0.36377 Eigenvalues --- 0.37300 0.40071 0.40876 0.41968 0.42469 Eigenvalues --- 0.42860 0.43391 0.44229 0.45990 0.46117 Eigenvalues --- 0.46687 0.46865 0.47359 0.47513 0.47707 Eigenvalues --- 0.48024 0.49318 0.49486 0.50418 0.52443 Eigenvalues --- 0.52888 0.53317 0.54949 0.56621 0.60443 Eigenvalues --- 0.63761 0.65813 1.29814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.12853132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66165 0.33835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 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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 0.000007 0.000004 NO Predicted change in Energy=-6.838418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550563 2.613069 2 9 0 -3.555508 -0.924495 1.740374 3 9 0 -6.938735 -0.986765 -1.491336 4 8 0 -0.783482 0.306938 -1.221741 5 7 0 -2.203943 2.004665 0.784559 6 7 0 1.569243 -1.036891 0.238652 7 7 0 -1.994789 2.742640 -0.325218 8 7 0 -3.829923 3.466258 0.764803 9 7 0 8.696933 0.780175 -1.731243 10 6 0 -1.506684 -0.179442 -0.116628 11 6 0 -0.867546 -1.537789 0.291039 12 6 0 -1.387871 0.834095 1.047024 13 6 0 -2.976267 -0.397498 -0.489793 14 6 0 -0.783495 -2.491108 -0.903673 15 6 0 0.498766 -1.349438 0.899630 16 6 0 -3.934638 -0.764445 0.453131 17 6 0 -3.420279 -0.237468 -1.803047 18 6 0 2.669161 -0.932605 1.066609 19 6 0 -5.270055 -0.968568 0.152854 20 6 0 -4.752032 -0.433268 -2.158134 21 6 0 -3.306803 2.438552 1.412957 22 6 0 2.416284 -1.173655 2.389636 23 6 0 -5.651808 -0.795550 -1.168966 24 6 0 3.973953 -0.574158 0.479410 25 6 0 -2.993644 3.608027 -0.292551 26 6 0 5.158127 -0.666378 1.223093 27 6 0 4.034355 -0.132058 -0.848486 28 6 0 6.375396 -0.316904 0.660539 29 6 0 5.247176 0.218424 -1.422422 30 6 0 6.421055 0.127671 -0.666453 31 6 0 7.681723 0.489092 -1.256171 32 1 0 -1.519435 -1.969353 1.057734 33 1 0 -0.343562 1.144351 1.131954 34 1 0 -1.718981 0.407365 1.993650 35 1 0 -0.125215 -2.073258 -1.666060 36 1 0 -1.773569 -2.651015 -1.336575 37 1 0 -0.383520 -3.455330 -0.583055 38 1 0 -1.026597 1.241778 -1.341640 39 1 0 -2.695066 0.039487 -2.559112 40 1 0 -5.980301 -1.249139 0.920334 41 1 0 -5.093594 -0.310054 -3.178665 42 1 0 -3.674881 1.985483 2.323016 43 1 0 3.095589 -1.143319 3.228598 44 1 0 -3.115185 4.364807 -1.054131 45 1 0 5.135384 -1.024871 2.246378 46 1 0 3.117509 -0.064874 -1.422019 47 1 0 7.289591 -0.391468 1.238430 48 1 0 5.290850 0.562733 -2.449573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531222 4.239656 6.295513 0.000000 5 N 4.975507 3.364564 6.045379 2.987512 0.000000 6 N 2.561245 5.341431 8.682227 3.077977 4.877091 7 N 5.885785 4.488919 6.301658 2.864204 1.349058 8 N 7.045055 4.506190 5.880841 4.817516 2.186425 9 N 9.345237 12.848359 15.737018 9.505883 11.254231 10 C 3.802579 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351364 2.387172 3.818180 12 C 3.569799 2.876113 6.369528 2.406341 1.450895 13 C 4.990130 2.363660 4.129343 2.416668 2.826808 14 C 3.953230 4.138758 6.363598 2.816065 5.007971 15 C 1.744557 4.162279 7.820784 2.981268 4.309047 16 C 5.225259 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261033 9.942720 4.323628 5.696864 19 C 6.536646 2.337056 2.342687 4.862691 4.317431 20 C 7.373750 4.107473 2.352159 4.144167 4.593008 21 C 5.820241 3.388088 5.775694 4.225230 1.341433 22 C 1.715280 6.012148 10.129820 5.047049 5.833051 23 C 7.480530 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642353 11.096885 5.128688 6.701481 25 C 7.009125 4.999223 6.173569 4.079878 2.086759 26 C 4.698480 8.732792 12.401808 6.498252 7.843906 27 C 4.972887 8.058299 11.025084 4.852174 6.793290 28 C 6.073749 10.007901 13.503531 7.428438 8.888764 29 C 6.290310 9.423205 12.245556 6.034645 7.973744 30 C 6.755955 10.316573 13.431544 7.228128 8.945341 31 C 8.189651 11.715498 14.696641 8.467235 10.207249 32 H 2.789400 2.388163 6.068942 3.304411 4.041782 33 H 3.266420 3.868707 7.410777 2.536666 2.078904 34 H 3.217477 2.282724 6.429195 3.350222 2.061178 35 H 4.400462 4.968939 6.901814 2.509197 5.191927 36 H 4.818617 3.952694 5.428869 3.121369 5.134179 37 H 3.891813 4.675998 7.063259 3.836997 5.915729 38 H 5.159589 4.537283 6.319983 0.973348 2.547325 39 H 6.418938 4.489454 4.494670 2.348243 3.909381 40 H 6.954115 2.580209 2.608369 5.832392 4.986638 41 H 8.326053 5.190393 2.590282 4.773604 5.423574 42 H 5.677798 2.970134 5.834063 4.872680 2.128586 43 H 2.451421 6.819076 11.090084 6.079142 6.630850 44 H 7.964975 5.998321 6.591662 4.683080 3.127525 45 H 4.424148 8.706189 12.639474 6.988171 8.073458 46 H 4.904784 7.434301 10.098650 3.923784 6.121260 47 H 6.774657 10.869786 14.500043 8.468454 9.801767 48 H 7.116453 9.900786 12.364543 6.202460 8.289192 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050261 2.253771 0.000000 9 N 7.614865 10.960889 13.052486 0.000000 10 C 3.212907 2.969902 4.411971 10.375048 0.000000 11 C 2.488290 4.469062 5.834433 10.046981 1.555569 12 C 3.591459 2.427744 3.601604 10.460637 1.547727 13 C 4.647701 3.294063 4.151065 11.797954 1.531821 14 C 2.992496 5.403143 6.895994 10.063035 2.546810 15 C 1.296341 4.946025 6.476623 8.869424 2.534462 16 C 5.514793 4.082705 4.243460 12.911774 2.561604 17 C 5.450041 3.618985 4.525401 12.160081 2.551318 18 C 1.380655 6.098938 7.853609 6.862625 4.405109 19 C 6.840178 4.972825 4.702781 14.201573 3.854647 20 C 6.787302 4.587849 4.959854 13.510341 3.842455 21 C 6.101928 2.198886 1.322851 12.519021 3.526181 22 C 2.315797 6.493486 7.948835 7.761806 4.760199 23 C 7.360925 5.157954 5.022124 14.445949 4.320771 24 C 2.460633 6.875642 8.792434 5.387740 5.527065 25 C 6.532793 1.321996 1.355529 12.113470 4.072704 26 C 3.739852 8.073591 9.903219 4.831538 6.815546 27 C 2.842071 6.699872 8.797582 4.832293 5.589362 28 C 4.878060 8.966188 10.884471 3.509093 7.921494 29 C 4.226366 7.747359 9.885651 3.508811 6.890429 30 C 5.071045 8.819350 10.875532 2.595989 7.952714 31 C 6.474993 9.978980 12.060922 1.158047 9.282905 32 H 3.328711 4.933700 5.913546 10.941319 2.140811 33 H 3.035561 2.721108 4.204850 9.490051 2.159684 34 H 3.997289 3.302533 3.914456 11.068201 2.200611 35 H 2.751940 5.337231 7.093673 9.272358 2.809935 36 H 4.032509 5.492112 6.787150 11.025436 2.769147 37 H 3.215173 6.409173 7.848745 10.085260 3.494352 38 H 3.798427 2.055017 4.152595 9.742274 1.936750 39 H 5.212524 3.575991 4.907043 11.446031 2.725052 40 H 7.583229 5.776678 5.184910 15.052248 4.715167 41 H 7.523281 5.202278 5.604314 13.909071 4.717950 42 H 6.401575 3.226319 2.155171 13.074844 3.916611 43 H 3.358696 7.324086 8.676474 7.724953 5.770660 44 H 7.265914 2.101911 2.150991 12.362613 4.910844 45 H 4.092489 8.464431 10.136174 5.635982 7.100395 46 H 2.469772 5.934702 8.094312 5.651522 4.806280 47 H 5.842816 9.923070 11.779217 3.488884 8.902560 48 H 4.861657 7.895911 10.097087 3.487790 7.224951 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840831 4.494068 17 C 3.548588 3.660852 1.395490 3.583350 4.888747 18 C 3.670975 4.425056 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854235 5.829411 20 C 4.723097 4.816308 2.436798 4.643023 6.144930 21 C 4.797912 2.527942 3.431164 6.002950 5.393953 22 C 3.914108 4.506136 6.162235 4.777044 2.434727 23 C 5.056847 5.074201 2.788950 5.161954 6.512714 24 C 4.940059 5.572658 7.019696 5.312337 3.585327 25 C 5.598240 3.473855 4.010416 6.515955 6.180185 26 C 6.159287 6.718073 8.317130 6.569295 4.720259 27 C 5.225250 5.824684 7.024810 5.364684 4.127750 28 C 7.354407 7.857639 9.422493 7.643536 5.971438 29 C 6.588631 7.106409 8.299047 6.631715 5.513394 30 C 7.537523 8.025856 9.413643 7.669408 6.301427 31 C 8.921441 9.363828 10.722227 8.981412 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642437 34 H 2.721663 1.089878 2.897595 4.203660 3.033420 35 H 2.160560 4.172268 3.510025 1.090488 2.737888 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766344 3.750257 39 H 3.735102 3.917189 2.133568 3.577498 4.908418 40 H 5.159418 5.044436 3.426072 5.645909 6.479876 41 H 5.604076 5.735670 3.423559 5.339432 6.999093 42 H 4.942014 2.860816 3.752140 6.229888 5.528748 43 H 4.948869 5.363847 7.158919 5.825761 3.494292 44 H 6.457709 4.456949 4.797637 7.243134 7.037785 45 H 6.334162 6.888182 8.583654 6.863366 4.839143 46 H 4.580907 5.215627 6.173637 4.623107 3.727999 47 H 8.291591 8.765671 10.410314 8.612305 6.866426 48 H 7.060382 7.543550 8.550323 6.972332 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767528 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402151 4.185289 6.869994 4.129248 4.805073 22 C 6.652196 7.247103 1.368375 8.007813 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745815 1.475049 9.258179 9.116979 25 C 4.534316 4.153487 7.384580 5.130854 4.785854 26 C 9.125833 9.106621 2.508050 10.487312 10.473695 27 C 8.099319 7.516241 2.484395 9.395450 8.888560 28 C 10.321827 10.101031 3.778910 11.674714 11.479465 29 C 9.422814 8.687778 3.763815 10.700588 10.047394 30 C 10.454172 9.913477 4.266661 11.770941 11.286170 31 C 11.808172 11.139184 5.704587 13.109489 12.500502 32 H 2.765964 3.846648 4.315004 3.985917 4.811554 33 H 4.123121 4.471001 3.659852 5.449165 5.722601 34 H 2.942018 4.210123 4.680889 4.229875 5.209930 35 H 4.551446 3.774432 4.071500 5.567599 4.933471 36 H 3.381185 2.958793 5.335361 4.156253 3.803236 37 H 4.574383 4.589654 4.290034 5.532067 5.540544 38 H 3.962680 2.851452 4.917951 5.012592 4.165489 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335573 4.693691 7.095116 3.997575 5.204932 43 H 7.567751 8.282184 2.213694 8.914861 9.544958 44 H 5.408564 4.672783 8.125194 5.877514 5.188412 45 H 9.249262 9.498274 2.735438 10.614102 10.840236 46 H 7.330645 6.551156 2.673433 8.581848 7.912474 47 H 11.257847 11.134434 4.655182 12.619676 12.511557 48 H 9.762004 8.771664 4.633878 10.984090 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837812 0.000000 23 C 4.756552 8.826139 0.000000 24 C 7.934567 2.536669 9.768390 0.000000 25 C 2.091530 7.702333 5.217800 8.162966 0.000000 26 C 9.018408 3.022558 11.072188 1.401369 9.328402 27 C 8.100295 3.766764 9.714149 1.400860 7.980606 28 C 10.094734 4.404357 12.174968 2.421965 10.202567 29 C 9.281104 4.948092 10.948983 2.422034 8.982044 30 C 10.212509 5.203010 12.118535 2.791751 10.044363 31 C 11.474857 6.616758 13.395558 4.229693 11.163323 32 H 4.769749 4.230482 4.838648 5.697222 5.924841 33 H 3.245723 3.817285 6.102043 4.692550 3.888682 34 H 2.642746 4.444868 5.188089 5.972086 4.134697 35 H 6.321335 4.870028 5.694108 4.863489 6.510869 36 H 5.984516 5.798458 4.302509 6.375355 6.461747 37 H 6.875136 4.677803 5.930648 5.330812 7.535792 38 H 3.770864 5.622292 5.056985 5.623109 3.250999 39 H 4.680498 7.217182 3.372257 7.354250 4.238033 40 H 4.581412 8.524506 2.163060 9.986851 5.829518 41 H 5.641848 9.388826 2.141541 9.781190 5.300076 42 H 1.081185 6.861988 4.882246 8.273772 3.152447 43 H 7.557578 1.079923 9.796759 2.941684 8.488377 44 H 3.135873 8.551681 5.751255 8.775022 1.080506 45 H 9.162991 2.726933 11.317273 2.161999 9.694895 46 H 7.454932 4.031107 8.803343 2.146696 7.218870 47 H 10.969186 5.068156 13.169611 3.406309 11.139334 48 H 9.610280 5.890341 11.100751 3.406712 9.086220 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152553 8.075686 7.531571 8.391764 33 H 5.792722 4.971672 6.892162 6.215990 7.073044 34 H 7.002950 6.439689 8.235332 7.760966 8.568230 35 H 6.183868 4.662479 7.124310 5.845832 6.978321 36 H 7.651085 6.349438 8.708741 7.584979 8.678826 37 H 6.461446 5.534637 7.555077 6.775378 7.690715 38 H 6.962021 5.267245 7.824814 6.357201 7.560730 39 H 8.745054 6.945558 9.631534 8.025166 9.310940 40 H 11.157771 10.230833 12.393539 11.562806 12.578042 41 H 11.162447 9.422361 12.094514 10.502152 11.793641 42 H 9.287854 8.600856 10.443796 9.836356 10.691880 43 H 2.916091 4.304248 4.246767 5.302420 5.276890 44 H 9.947174 8.448670 10.720525 9.341157 10.442389 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398673 3.329165 0.000000 34 H 9.946922 2.562137 1.782539 0.000000 35 H 8.226904 3.061650 4.269610 4.699687 0.000000 36 H 9.963398 2.502391 4.747984 4.521843 1.777480 37 H 9.003316 2.488095 4.909167 4.831488 1.774752 38 H 8.741207 4.038719 2.568015 3.507107 3.450682 39 H 10.467930 4.301060 4.513786 4.670729 3.444614 40 H 13.943082 4.520721 6.127512 4.696260 6.453731 41 H 12.943854 5.785755 6.577198 6.217358 5.484674 42 H 12.000926 4.678420 3.636456 2.534656 6.707178 43 H 6.618954 5.166569 4.632182 5.206708 5.932626 44 H 11.473239 6.864982 4.778306 5.186492 7.124820 45 H 4.587350 6.825799 5.997192 7.006960 6.639292 46 H 4.600700 5.592626 4.468111 5.939818 3.822097 47 H 2.674357 8.951050 7.786854 9.075399 8.139032 48 H 2.673183 8.068001 6.701658 8.300850 6.074217 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801231 0.000000 39 H 3.095570 4.632687 2.389881 0.000000 40 H 4.975489 6.200921 5.988354 4.955792 0.000000 41 H 4.460489 6.230148 4.724755 2.501792 4.297665 42 H 6.205216 6.991477 4.582162 5.346224 4.212513 43 H 6.842708 5.654936 6.600621 8.272141 9.365419 44 H 7.148529 8.296894 3.768046 4.598898 6.604832 45 H 7.950819 6.661166 7.482084 9.248867 11.196747 46 H 5.533360 4.945327 4.345965 5.923673 9.468857 47 H 9.689018 8.460596 8.859077 10.691137 13.301384 48 H 7.840470 7.199111 6.449710 8.003790 11.902858 41 42 43 44 45 41 H 0.000000 42 H 6.127865 0.000000 43 H 10.431207 7.513238 0.000000 44 H 5.502915 4.168881 9.341036 0.000000 45 H 11.600606 9.310685 2.267057 10.392972 0.000000 46 H 8.400484 8.022831 4.774073 7.655318 4.295411 47 H 13.147647 11.271462 4.702733 11.667791 2.461253 48 H 10.446532 10.256030 6.322295 9.330834 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612823121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1881. 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 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000817 -0.000003372 -0.000002006 2 9 0.000000500 -0.000002418 -0.000000141 3 9 -0.000000309 0.000001277 0.000000625 4 8 -0.000000347 0.000001457 0.000000691 5 7 -0.000000029 -0.000001132 0.000003040 6 7 0.000000106 -0.000000297 -0.000001563 7 7 -0.000000237 0.000000214 0.000003995 8 7 -0.000000004 -0.000001115 0.000005429 9 7 -0.000000470 0.000002768 -0.000001112 10 6 -0.000000021 0.000000006 0.000000272 11 6 0.000000170 -0.000000416 -0.000001551 12 6 0.000000187 -0.000001377 0.000001461 13 6 -0.000000128 0.000000350 0.000000377 14 6 -0.000000036 0.000001021 -0.000002745 15 6 0.000000312 -0.000000917 -0.000001663 16 6 0.000000208 -0.000000861 0.000000122 17 6 -0.000000430 0.000001921 0.000000678 18 6 0.000000352 -0.000001206 -0.000001694 19 6 0.000000095 -0.000000604 0.000000227 20 6 -0.000000487 0.000002260 0.000000751 21 6 0.000000200 -0.000002064 0.000003910 22 6 0.000000647 -0.000002611 -0.000001884 23 6 -0.000000238 0.000000980 0.000000552 24 6 0.000000176 -0.000000332 -0.000001587 25 6 -0.000000409 -0.000000026 0.000005159 26 6 0.000000391 -0.000001136 -0.000001985 27 6 -0.000000196 0.000001341 -0.000001098 28 6 0.000000198 -0.000000334 -0.000001971 29 6 -0.000000271 0.000002132 -0.000000871 30 6 -0.000000110 0.000001302 -0.000001370 31 6 -0.000000531 0.000002032 -0.000001131 32 1 0.000000415 -0.000001442 -0.000001932 33 1 0.000000174 -0.000001423 0.000001591 34 1 0.000000464 -0.000002586 0.000001021 35 1 -0.000000261 0.000002006 -0.000002394 36 1 -0.000000131 0.000001482 -0.000002688 37 1 0.000000115 0.000000663 -0.000004026 38 1 -0.000000413 0.000001532 0.000001880 39 1 -0.000000648 0.000002894 0.000000830 40 1 0.000000323 -0.000001597 0.000000072 41 1 -0.000000775 0.000003478 0.000000992 42 1 0.000000424 -0.000003127 0.000003450 43 1 0.000000888 -0.000003715 -0.000002062 44 1 -0.000000596 0.000001042 0.000006213 45 1 0.000000631 -0.000002397 -0.000002425 46 1 -0.000000366 0.000001964 -0.000000744 47 1 0.000000320 -0.000001004 -0.000002192 48 1 -0.000000670 0.000003384 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001710 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 0.000000038 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= -4.23D-11 DEPred=-6.84D-12 R= 6.18D+00 Trust test= 6.18D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 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 0.00361 0.00478 0.00560 Eigenvalues --- 0.00836 0.00952 0.01259 0.01432 0.01486 Eigenvalues --- 0.01550 0.01828 0.01942 0.02089 0.02105 Eigenvalues --- 0.02149 0.02153 0.02186 0.02188 0.02192 Eigenvalues --- 0.02201 0.02207 0.02213 0.02219 0.02239 Eigenvalues --- 0.02269 0.02274 0.02282 0.02307 0.02417 Eigenvalues --- 0.02474 0.02507 0.02673 0.02824 0.04050 Eigenvalues --- 0.04881 0.05115 0.05346 0.05638 0.05689 Eigenvalues --- 0.05720 0.05822 0.06703 0.06952 0.07023 Eigenvalues --- 0.07770 0.08435 0.08723 0.09230 0.12401 Eigenvalues --- 0.14047 0.14971 0.15732 0.15950 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16034 0.16051 0.16089 0.16259 0.17229 Eigenvalues --- 0.17479 0.19635 0.20470 0.20889 0.22097 Eigenvalues --- 0.22471 0.22750 0.23211 0.23781 0.24076 Eigenvalues --- 0.24224 0.24541 0.24898 0.24972 0.25009 Eigenvalues --- 0.25402 0.25851 0.25974 0.26967 0.27797 Eigenvalues --- 0.28318 0.29049 0.29808 0.30976 0.31595 Eigenvalues --- 0.32633 0.33677 0.33956 0.34104 0.34561 Eigenvalues --- 0.34568 0.34633 0.34861 0.34943 0.35139 Eigenvalues --- 0.35475 0.35500 0.35539 0.35604 0.35645 Eigenvalues --- 0.35667 0.35729 0.35904 0.36133 0.36378 Eigenvalues --- 0.37237 0.40025 0.40604 0.41976 0.42413 Eigenvalues --- 0.42924 0.43396 0.44252 0.45922 0.46002 Eigenvalues --- 0.46662 0.46799 0.47309 0.47501 0.47672 Eigenvalues --- 0.48027 0.49155 0.49470 0.50203 0.52470 Eigenvalues --- 0.52887 0.53256 0.54940 0.56617 0.60362 Eigenvalues --- 0.63690 0.65755 1.29802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.39152030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33488727D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 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0.00805 D104 -3.12058 0.00000 0.00000 0.00001 0.00001 -3.12058 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 0.00000 0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000269 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.703013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550571 2.613071 2 9 0 -3.555503 -0.924475 1.740383 3 9 0 -6.938742 -0.986770 -1.491313 4 8 0 -0.783485 0.306919 -1.221755 5 7 0 -2.203931 2.004669 0.784536 6 7 0 1.569241 -1.036896 0.238654 7 7 0 -1.994783 2.742630 -0.325251 8 7 0 -3.829902 3.466272 0.764778 9 7 0 8.696926 0.780207 -1.731225 10 6 0 -1.506683 -0.179448 -0.116634 11 6 0 -0.867548 -1.537794 0.291042 12 6 0 -1.387862 0.834098 1.047008 13 6 0 -2.976269 -0.397504 -0.489791 14 6 0 -0.783498 -2.491120 -0.903665 15 6 0 0.498763 -1.349443 0.899632 16 6 0 -3.934637 -0.764437 0.453140 17 6 0 -3.420285 -0.237488 -1.803046 18 6 0 2.669159 -0.932610 1.066611 19 6 0 -5.270056 -0.968560 0.152871 20 6 0 -4.752040 -0.433287 -2.158125 21 6 0 -3.306783 2.438570 1.412939 22 6 0 2.416282 -1.173658 2.389638 23 6 0 -5.651814 -0.795555 -1.168950 24 6 0 3.973950 -0.574158 0.479414 25 6 0 -2.993633 3.608023 -0.292586 26 6 0 5.158132 -0.666445 1.223075 27 6 0 4.034342 -0.131984 -0.848458 28 6 0 6.375400 -0.316963 0.660525 29 6 0 5.247162 0.218508 -1.422390 30 6 0 6.421050 0.127688 -0.666442 31 6 0 7.681717 0.489118 -1.256156 32 1 0 -1.519438 -1.969353 1.057739 33 1 0 -0.343552 1.144351 1.131931 34 1 0 -1.718970 0.407379 1.993640 35 1 0 -0.125217 -2.073277 -1.666053 36 1 0 -1.773573 -2.651028 -1.336566 37 1 0 -0.383526 -3.455342 -0.583040 38 1 0 -1.026597 1.241759 -1.341661 39 1 0 -2.695074 0.039457 -2.559116 40 1 0 -5.980300 -1.249121 0.920357 41 1 0 -5.093606 -0.310084 -3.178656 42 1 0 -3.674854 1.985514 2.323007 43 1 0 3.095587 -1.143317 3.228600 44 1 0 -3.115177 4.364795 -1.054174 45 1 0 5.135395 -1.025001 2.246339 46 1 0 3.117489 -0.064748 -1.421975 47 1 0 7.289602 -0.391579 1.238398 48 1 0 5.290829 0.562875 -2.449522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445122 0.000000 3 F 8.740840 4.679107 0.000000 4 O 4.531231 4.239655 6.295513 0.000000 5 N 4.975517 3.364562 6.045381 2.987512 0.000000 6 N 2.561245 5.341426 8.682228 3.077978 4.877083 7 N 5.885798 4.488914 6.301655 2.864201 1.349057 8 N 7.045063 4.506191 5.880852 4.817518 2.186425 9 N 9.345234 12.848347 15.737022 9.505879 11.254201 10 C 3.802585 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114779 6.351363 2.387172 3.818180 12 C 3.569809 2.876111 6.369529 2.406340 1.450895 13 C 4.990131 2.363659 4.129343 2.416668 2.826809 14 C 3.953227 4.138765 6.363602 2.816062 5.007971 15 C 1.744558 4.162276 7.820782 2.981271 4.309045 16 C 5.225256 1.351425 3.585384 3.725968 3.282243 17 C 6.219613 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261026 9.942719 4.323633 5.696857 19 C 6.536642 2.337056 2.342687 4.862691 4.317431 20 C 7.373749 4.107473 2.352159 4.144167 4.593010 21 C 5.820249 3.388090 5.775705 4.225232 1.341433 22 C 1.715280 6.012141 10.129817 5.047056 5.833051 23 C 7.480527 3.588225 1.340398 4.991880 4.852345 24 C 3.981053 7.642345 11.096885 5.128690 6.701468 25 C 7.009137 4.999220 6.173569 4.079877 2.086759 26 C 4.698481 8.732790 12.401809 6.498264 7.843924 27 C 4.972884 8.058281 11.025085 4.852159 6.793233 28 C 6.073749 10.007897 13.503534 7.428448 8.888773 29 C 6.290307 9.423187 12.245558 6.034631 7.973687 30 C 6.755953 10.316562 13.431547 7.228126 8.945316 31 C 8.189649 11.715486 14.696645 8.467232 10.207221 32 H 2.789399 2.388166 6.068937 3.304411 4.041785 33 H 3.266435 3.868706 7.410777 2.536665 2.078904 34 H 3.217483 2.282724 6.429197 3.350222 2.061178 35 H 4.400459 4.968945 6.901822 2.509193 5.191925 36 H 4.818614 3.952705 5.428874 3.121363 5.134179 37 H 3.891806 4.676005 7.063261 3.836995 5.915730 38 H 5.159600 4.537282 6.319984 0.973348 2.547324 39 H 6.418941 4.489454 4.494670 2.348243 3.909385 40 H 6.954109 2.580209 2.608369 5.832392 4.986638 41 H 8.326052 5.190393 2.590282 4.773604 5.423577 42 H 5.677802 2.970140 5.834079 4.872683 2.128585 43 H 2.451422 6.819068 11.090079 6.079148 6.630849 44 H 7.964988 5.998317 6.591661 4.683079 3.127525 45 H 4.424149 8.706193 12.639473 6.988191 8.073504 46 H 4.904781 7.434276 10.098649 3.923751 6.121168 47 H 6.774658 10.869787 14.500046 8.468470 9.801794 48 H 7.116450 9.900763 12.364545 6.202436 8.289110 6 7 8 9 10 6 N 0.000000 7 N 5.225425 0.000000 8 N 7.050253 2.253771 0.000000 9 N 7.614865 10.960862 13.052447 0.000000 10 C 3.212905 2.969900 4.411974 10.375041 0.000000 11 C 2.488290 4.469061 5.834436 10.046983 1.555570 12 C 3.591450 2.427744 3.601604 10.460613 1.547727 13 C 4.647700 3.294059 4.151072 11.797951 1.531821 14 C 2.992498 5.403139 6.895999 10.063045 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514791 4.082701 4.243464 12.911768 2.561604 17 C 5.450042 3.618982 4.525411 12.160085 2.551318 18 C 1.380655 6.098936 7.853602 6.862624 4.405108 19 C 6.840176 4.972821 4.702788 14.201570 3.854647 20 C 6.787303 4.587847 4.959865 13.510347 3.842455 21 C 6.101920 2.198886 1.322852 12.518984 3.526184 22 C 2.315797 6.493491 7.948832 7.761803 4.760201 23 C 7.360926 5.157951 5.022135 14.445951 4.320771 24 C 2.460633 6.875634 8.792418 5.387739 5.527062 25 C 6.532787 1.321996 1.355529 12.113438 4.072704 26 C 3.739847 8.073617 9.903239 4.831538 6.815552 27 C 2.842077 6.699814 8.797518 4.832293 5.589346 28 C 4.878058 8.966205 10.884481 3.509092 7.921498 29 C 4.226370 7.747301 9.885584 3.508811 6.890413 30 C 5.071045 8.819329 10.875502 2.595989 7.952708 31 C 6.474993 9.978955 12.060887 1.158047 9.282898 32 H 3.328711 4.933700 5.913552 10.941320 2.140812 33 H 3.035549 2.721109 4.204849 9.490021 2.159684 34 H 3.997278 3.302533 3.914456 11.068175 2.200611 35 H 2.751942 5.337226 7.093676 9.272369 2.809935 36 H 4.032511 5.492107 6.787157 11.025446 2.769146 37 H 3.215177 6.409170 7.848749 10.085277 3.494352 38 H 3.798426 2.055015 4.152597 9.742263 1.936751 39 H 5.212526 3.575990 4.907053 11.446037 2.725052 40 H 7.583227 5.776674 5.184915 15.052243 4.715167 41 H 7.523283 5.202277 5.604328 13.909081 4.717950 42 H 6.401565 3.226319 2.155171 13.074804 3.916616 43 H 3.358696 7.324091 8.676470 7.724947 5.770661 44 H 7.265909 2.101911 2.150991 12.362582 4.910843 45 H 4.092480 8.464487 10.136227 5.635982 7.100408 46 H 2.469783 5.934602 8.094210 5.651522 4.806250 47 H 5.842812 9.923107 11.779248 3.488883 8.902569 48 H 4.861664 7.895822 10.096989 3.487789 7.224928 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059864 0.000000 15 C 1.507536 2.889451 3.861675 2.489880 0.000000 16 C 3.167237 3.064972 1.393638 3.840837 4.494066 17 C 3.548586 3.660853 1.395490 3.583349 4.888748 18 C 3.670974 4.425049 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854241 5.829408 20 C 4.723095 4.816309 2.436797 4.643024 6.144929 21 C 4.797916 2.527943 3.431171 6.002955 5.393951 22 C 3.914108 4.506135 6.162235 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161958 6.512712 24 C 4.940059 5.572646 7.019695 5.312341 3.585327 25 C 5.598240 3.473855 4.010416 6.515954 6.180185 26 C 6.159282 6.718085 8.317134 6.569280 4.720256 27 C 5.225256 5.824638 7.024800 5.364714 4.127753 28 C 7.354404 7.857643 9.422496 7.643525 5.971436 29 C 6.588636 7.106365 8.299038 6.631743 5.513397 30 C 7.537524 8.025835 9.413641 7.669416 6.301427 31 C 8.921442 9.363805 10.722224 8.981422 7.721564 32 H 1.095001 2.806558 2.643467 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189732 2.642436 34 H 2.721664 1.089878 2.897596 4.203662 3.033416 35 H 2.160560 4.172266 3.510030 1.090488 2.737888 36 H 2.170087 4.239847 2.691074 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449987 2.685905 3.766341 3.750259 39 H 3.735100 3.917191 2.133568 3.577493 4.908419 40 H 5.159419 5.044435 3.426072 5.645916 6.479874 41 H 5.604073 5.735671 3.423559 5.339432 6.999092 42 H 4.942019 2.860816 3.752150 6.229897 5.528745 43 H 4.948869 5.363845 7.158918 5.825761 3.494292 44 H 6.457708 4.456949 4.797636 7.243131 7.037786 45 H 6.334151 6.888216 8.583662 6.863332 4.839135 46 H 4.580919 5.215553 6.173620 4.623162 3.728005 47 H 8.291586 8.765689 10.410321 8.612285 6.866422 48 H 7.060391 7.543488 8.550309 6.972375 6.151235 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634361 6.767529 0.000000 19 C 1.383897 2.789575 7.991705 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402157 4.185299 6.869984 4.129256 4.805084 22 C 6.652192 7.247105 1.368375 8.007808 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910920 7.745817 1.475049 9.258176 9.116982 25 C 4.534314 4.153489 7.384577 5.130853 4.785856 26 C 9.125834 9.106627 2.508050 10.487312 10.473700 27 C 8.099308 7.516238 2.484395 9.395443 8.888561 28 C 10.321827 10.101037 3.778909 11.674714 11.479470 29 C 9.422804 8.687777 3.763814 10.700582 10.047396 30 C 10.454167 9.913480 4.266660 11.770938 11.286175 31 C 11.808166 11.139187 5.704586 13.109485 12.500507 32 H 2.765963 3.846643 4.315004 3.985914 4.811548 33 H 4.123120 4.471001 3.659845 5.449165 5.722602 34 H 2.942019 4.210124 4.680878 4.229876 5.209931 35 H 4.551453 3.774435 4.071500 5.567607 4.933476 36 H 3.381194 2.958791 5.335362 4.156262 3.803236 37 H 4.574388 4.589652 4.290036 5.532072 5.540543 38 H 3.962680 2.851454 4.917954 5.012592 4.165491 39 H 3.355063 1.083638 6.547198 3.873177 2.148345 40 H 2.153589 3.872209 8.656484 1.082680 3.413394 41 H 3.839217 2.167389 8.869631 3.400558 1.083203 42 H 3.335585 4.693704 7.095103 3.997589 5.204948 43 H 7.567747 8.282185 2.213693 8.914855 9.544957 44 H 5.408561 4.672783 8.125193 5.877511 5.188412 45 H 9.249267 9.498281 2.735437 10.614104 10.840239 46 H 7.330628 6.551148 2.673433 8.581837 7.912473 47 H 11.257850 11.134442 4.655182 12.619678 12.511564 48 H 9.761989 8.771661 4.633878 10.984081 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837807 0.000000 23 C 4.756563 8.826136 0.000000 24 C 7.934549 2.536668 9.768390 0.000000 25 C 2.091530 7.702336 5.217800 8.162955 0.000000 26 C 9.018423 3.022561 11.072190 1.401369 9.328428 27 C 8.100234 3.766758 9.714148 1.400860 7.980544 28 C 10.094739 4.404359 12.174971 2.421965 10.202584 29 C 9.281042 4.948087 10.948983 2.422033 8.981980 30 C 10.212479 5.203008 12.118536 2.791750 10.044339 31 C 11.474823 6.616755 13.395560 4.229692 11.163294 32 H 4.769755 4.230482 4.838644 5.697222 5.924842 33 H 3.245721 3.817287 6.102043 4.692534 3.888683 34 H 2.642746 4.444862 5.188091 5.972071 4.134697 35 H 6.321339 4.870028 5.694116 4.863493 6.510867 36 H 5.984524 5.798457 4.302514 6.375358 6.461746 37 H 6.875141 4.677801 5.930650 5.330819 7.535791 38 H 3.770865 5.622299 5.056986 5.623108 3.250999 39 H 4.680508 7.217186 3.372257 7.354255 4.238037 40 H 4.581419 8.524499 2.163060 9.986847 5.829516 41 H 5.641860 9.388827 2.141541 9.781195 5.300080 42 H 1.081185 6.861979 4.882262 8.273752 3.152447 43 H 7.557572 1.079923 9.796755 2.941681 8.488379 44 H 3.135873 8.551686 5.751253 8.775014 1.080506 45 H 9.163037 2.726941 11.317275 2.161998 9.694954 46 H 7.454838 4.031100 8.803339 2.146696 7.218766 47 H 10.969210 5.068160 13.169615 3.406309 11.139373 48 H 9.610191 5.890334 11.100749 3.406711 9.086122 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385765 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805501 6.152560 8.075682 7.531577 8.391765 33 H 5.792738 4.971613 6.892168 6.215933 7.073018 34 H 7.002956 6.439645 8.235332 7.760922 8.568207 35 H 6.183852 4.662512 7.124299 5.845863 6.978330 36 H 7.651070 6.349465 8.708731 7.585006 8.678834 37 H 6.461422 5.534683 7.555062 6.775421 7.690729 38 H 6.962039 5.267213 7.824828 6.357170 7.560722 39 H 8.745062 6.945559 9.631543 8.025168 9.310946 40 H 11.157770 10.230825 12.393538 11.562798 12.578037 41 H 11.162453 9.422366 12.094522 10.502159 11.793649 42 H 9.287862 8.600797 10.443795 9.836294 10.691847 43 H 2.916098 4.304237 4.246769 5.302410 5.276884 44 H 9.947204 8.448607 10.720545 9.341091 10.442366 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398645 3.329169 0.000000 34 H 9.946897 2.562143 1.782539 0.000000 35 H 8.226914 3.061649 4.269604 4.699686 0.000000 36 H 9.963407 2.502391 4.747983 4.521847 1.777480 37 H 9.003332 2.488095 4.909165 4.831490 1.774752 38 H 8.741197 4.038719 2.568013 3.507107 3.450678 39 H 10.467936 4.301055 4.513787 4.670731 3.444614 40 H 13.943077 4.520719 6.127512 4.696261 6.453739 41 H 12.943863 5.785749 6.577199 6.217360 5.484679 42 H 12.000889 4.678429 3.636453 2.534656 6.707184 43 H 6.618948 5.166569 4.632184 5.206702 5.932626 44 H 11.473211 6.864983 4.778306 5.186492 7.124817 45 H 4.587350 6.825787 5.997237 7.006988 6.639257 46 H 4.600700 5.592637 4.468015 5.939752 3.822160 47 H 2.674357 8.951044 7.786877 9.075411 8.139011 48 H 2.673182 8.068011 6.701580 8.300792 6.074264 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963810 4.801229 0.000000 39 H 3.095561 4.632682 2.389884 0.000000 40 H 4.975500 6.200927 5.988354 4.955792 0.000000 41 H 4.460486 6.230146 4.724757 2.501792 4.297665 42 H 6.205230 6.991486 4.582164 5.346236 4.212526 43 H 6.842708 5.654936 6.600627 8.272144 9.365411 44 H 7.148525 8.296892 3.768045 4.598901 6.604828 45 H 7.950786 6.661114 7.482118 9.248876 11.196747 46 H 5.533410 4.945406 4.345902 5.923668 9.468845 47 H 9.688998 8.460566 8.859101 10.691149 13.301385 48 H 7.840512 7.199176 6.449660 8.003789 11.902848 41 42 43 44 45 41 H 0.000000 42 H 6.127881 0.000000 43 H 10.431208 7.513226 0.000000 44 H 5.502917 4.168881 9.341040 0.000000 45 H 11.600609 9.310723 2.267080 10.393036 0.000000 46 H 8.400488 8.022742 4.774059 7.655211 4.295411 47 H 13.147655 11.271479 4.702741 11.667836 2.461255 48 H 10.446539 10.255946 6.322282 9.330730 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6615227923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2995 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000000659 -0.000002950 -0.000002030 2 9 0.000000517 -0.000002431 -0.000000137 3 9 -0.000000316 0.000001281 0.000000622 4 8 -0.000000248 0.000001399 0.000000612 5 7 -0.000000051 -0.000001168 0.000003104 6 7 0.000000071 -0.000000051 -0.000001445 7 7 -0.000000324 0.000000180 0.000003869 8 7 -0.000000148 -0.000001424 0.000005159 9 7 -0.000000556 0.000002723 -0.000001084 10 6 0.000000001 0.000000028 0.000000296 11 6 0.000000196 -0.000000361 -0.000001522 12 6 0.000000284 -0.000001421 0.000001506 13 6 -0.000000140 0.000000334 0.000000275 14 6 -0.000000040 0.000000953 -0.000002771 15 6 0.000000426 -0.000001284 -0.000001688 16 6 0.000000148 -0.000000874 0.000000216 17 6 -0.000000430 0.000001912 0.000000644 18 6 0.000000300 -0.000001015 -0.000001691 19 6 0.000000090 -0.000000604 0.000000197 20 6 -0.000000545 0.000002241 0.000000738 21 6 0.000000270 -0.000001906 0.000003975 22 6 0.000000749 -0.000002972 -0.000001958 23 6 -0.000000182 0.000000986 0.000000567 24 6 0.000000144 -0.000000309 -0.000001571 25 6 -0.000000246 0.000000258 0.000005427 26 6 0.000000426 -0.000001078 -0.000002005 27 6 -0.000000190 0.000001327 -0.000001185 28 6 0.000000079 -0.000000373 -0.000001789 29 6 -0.000000394 0.000002057 -0.000000890 30 6 -0.000000169 0.000001297 -0.000001404 31 6 -0.000000271 0.000002129 -0.000001233 32 1 0.000000390 -0.000001411 -0.000001869 33 1 0.000000221 -0.000001456 0.000001623 34 1 0.000000451 -0.000002600 0.000001011 35 1 -0.000000263 0.000002006 -0.000002389 36 1 -0.000000143 0.000001477 -0.000002706 37 1 0.000000099 0.000000660 -0.000004033 38 1 -0.000000487 0.000001558 0.000001880 39 1 -0.000000626 0.000002938 0.000000843 40 1 0.000000331 -0.000001604 0.000000085 41 1 -0.000000768 0.000003491 0.000000989 42 1 0.000000387 -0.000003151 0.000003441 43 1 0.000000901 -0.000003773 -0.000002060 44 1 -0.000000603 0.000001023 0.000006232 45 1 0.000000642 -0.000002356 -0.000002387 46 1 -0.000000320 0.000001933 -0.000000750 47 1 0.000000343 -0.000000976 -0.000002152 48 1 -0.000000667 0.000003358 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001709 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 0.000000046 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= 7.19D-11 DEPred=-1.70D-11 R=-4.22D+00 Trust test=-4.22D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00114 0.00270 0.00315 0.00460 0.00563 Eigenvalues --- 0.00832 0.00957 0.01304 0.01441 0.01497 Eigenvalues --- 0.01547 0.01828 0.01944 0.02090 0.02105 Eigenvalues --- 0.02149 0.02153 0.02186 0.02190 0.02196 Eigenvalues --- 0.02201 0.02207 0.02214 0.02223 0.02239 Eigenvalues --- 0.02269 0.02275 0.02282 0.02307 0.02424 Eigenvalues --- 0.02482 0.02510 0.02674 0.02832 0.04051 Eigenvalues --- 0.04886 0.05122 0.05349 0.05638 0.05690 Eigenvalues --- 0.05721 0.05819 0.06722 0.07030 0.07169 Eigenvalues --- 0.07800 0.08477 0.08725 0.09231 0.12447 Eigenvalues --- 0.14286 0.15008 0.15610 0.15958 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16009 Eigenvalues --- 0.16031 0.16049 0.16091 0.16271 0.17233 Eigenvalues --- 0.17594 0.19861 0.20425 0.20821 0.22101 Eigenvalues --- 0.22477 0.22749 0.23221 0.23783 0.24099 Eigenvalues --- 0.24243 0.24547 0.24899 0.24966 0.25011 Eigenvalues --- 0.25420 0.25885 0.25989 0.27012 0.27795 Eigenvalues --- 0.28405 0.29060 0.29800 0.30970 0.31635 Eigenvalues --- 0.32623 0.33646 0.33961 0.34103 0.34563 Eigenvalues --- 0.34568 0.34636 0.34859 0.34947 0.35190 Eigenvalues --- 0.35475 0.35499 0.35546 0.35622 0.35648 Eigenvalues --- 0.35667 0.35745 0.35908 0.36137 0.36380 Eigenvalues --- 0.37319 0.40076 0.40843 0.41973 0.42507 Eigenvalues --- 0.42953 0.43409 0.44260 0.46010 0.46058 Eigenvalues --- 0.46657 0.46802 0.47344 0.47513 0.47669 Eigenvalues --- 0.48028 0.49360 0.49483 0.50397 0.52425 Eigenvalues --- 0.52884 0.53302 0.54961 0.56602 0.60440 Eigenvalues --- 0.63636 0.65821 1.29814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.43348684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39833 0.60167 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 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 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64408 0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 -0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 0.00000 1.91104 A14 1.92839 0.00000 -0.00000 0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 -0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 -0.00000 0.00000 0.00000 1.92746 A22 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 0.00000 -0.00000 1.90304 A34 1.89916 0.00000 -0.00000 0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 -0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 0.00000 -0.00000 2.12738 A43 2.06345 -0.00000 -0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 -0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 0.00000 -0.00000 0.00000 0.00000 2.12465 A53 2.09167 0.00000 0.00000 -0.00000 0.00000 2.09167 A54 1.92503 -0.00000 -0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 0.00000 1.92125 A58 2.10964 0.00000 -0.00000 0.00000 -0.00000 2.10963 A59 2.25226 0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 -0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A65 2.07988 0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 -0.00000 0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 0.00000 2.10572 A73 2.07696 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0.00000 -0.00401 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13697 -0.00000 -0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 -0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 0.00000 0.00000 -0.00000 0.00000 -0.00701 D85 0.00517 -0.00000 -0.00000 0.00000 -0.00000 0.00516 D86 -3.12663 -0.00000 -0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00710 0.00000 -0.00000 -0.00000 -0.00000 0.00710 D89 -2.95707 -0.00000 -0.00004 -0.00000 -0.00004 -2.95711 D90 0.18460 -0.00000 -0.00004 -0.00000 -0.00004 0.18456 D91 0.19269 -0.00000 -0.00004 -0.00000 -0.00004 0.19264 D92 -2.94884 -0.00000 -0.00004 -0.00000 -0.00004 -2.94888 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 -0.00219 0.00000 -0.00000 0.00000 0.00000 -0.00219 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 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 -0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 -0.00000 0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 -0.00000 -0.00000 0.02108 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12058 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D105 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13518 D106 -0.00353 0.00000 0.00000 -0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 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=-2.507843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550573 2.613067 2 9 0 -3.555505 -0.924486 1.740378 3 9 0 -6.938740 -0.986767 -1.491323 4 8 0 -0.783484 0.306928 -1.221750 5 7 0 -2.203936 2.004666 0.784547 6 7 0 1.569242 -1.036894 0.238652 7 7 0 -1.994787 2.742633 -0.325236 8 7 0 -3.829905 3.466271 0.764798 9 7 0 8.696928 0.780195 -1.731232 10 6 0 -1.506684 -0.179446 -0.116633 11 6 0 -0.867548 -1.537792 0.291038 12 6 0 -1.387866 0.834095 1.047014 13 6 0 -2.976269 -0.397501 -0.489793 14 6 0 -0.783497 -2.491114 -0.903672 15 6 0 0.498764 -1.349442 0.899629 16 6 0 -3.934638 -0.764441 0.453135 17 6 0 -3.420283 -0.237478 -1.803047 18 6 0 2.669159 -0.932609 1.066610 19 6 0 -5.270056 -0.968564 0.152863 20 6 0 -4.752037 -0.433277 -2.158130 21 6 0 -3.306787 2.438565 1.412953 22 6 0 2.416282 -1.173661 2.389636 23 6 0 -5.651812 -0.795552 -1.168957 24 6 0 3.973951 -0.574159 0.479412 25 6 0 -2.993636 3.608027 -0.292565 26 6 0 5.158128 -0.666402 1.223088 27 6 0 4.034350 -0.132030 -0.848475 28 6 0 6.375396 -0.316923 0.660536 29 6 0 5.247170 0.218458 -1.422408 30 6 0 6.421052 0.127681 -0.666446 31 6 0 7.681720 0.489108 -1.256162 32 1 0 -1.519437 -1.969355 1.057734 33 1 0 -0.343556 1.144349 1.131941 34 1 0 -1.718975 0.407370 1.993643 35 1 0 -0.125216 -2.073268 -1.666059 36 1 0 -1.773571 -2.651021 -1.336574 37 1 0 -0.383524 -3.455337 -0.583051 38 1 0 -1.026599 1.241768 -1.341652 39 1 0 -2.695072 0.039472 -2.559115 40 1 0 -5.980301 -1.249130 0.920346 41 1 0 -5.093602 -0.310069 -3.178660 42 1 0 -3.674859 1.985505 2.323019 43 1 0 3.095587 -1.143325 3.228598 44 1 0 -3.115180 4.364803 -1.054149 45 1 0 5.135386 -1.024918 2.246365 46 1 0 3.117501 -0.064828 -1.422003 47 1 0 7.289593 -0.391505 1.238421 48 1 0 5.290842 0.562789 -2.449552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445123 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531228 4.239656 6.295513 0.000000 5 N 4.975514 3.364563 6.045381 2.987512 0.000000 6 N 2.561245 5.341428 8.682227 3.077978 4.877085 7 N 5.885795 4.488915 6.301655 2.864202 1.349057 8 N 7.045060 4.506195 5.880857 4.817520 2.186425 9 N 9.345236 12.848352 15.737021 9.505881 11.254213 10 C 3.802583 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569806 2.876112 6.369529 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826809 14 C 3.953228 4.138762 6.363600 2.816063 5.007971 15 C 1.744557 4.162276 7.820783 2.981270 4.309046 16 C 5.225257 1.351425 3.585384 3.725968 3.282243 17 C 6.219613 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261029 9.942720 4.323632 5.696859 19 C 6.536644 2.337056 2.342687 4.862691 4.317432 20 C 7.373750 4.107473 2.352159 4.144167 4.593009 21 C 5.820245 3.388094 5.775708 4.225233 1.341433 22 C 1.715280 6.012144 10.129818 5.047054 5.833052 23 C 7.480528 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642347 11.096885 5.128689 6.701472 25 C 7.009133 4.999222 6.173572 4.079879 2.086759 26 C 4.698481 8.732788 12.401809 6.498258 7.843908 27 C 4.972886 8.058290 11.025086 4.852169 6.793265 28 C 6.073749 10.007897 13.503533 7.428442 8.888762 29 C 6.290309 9.423196 12.245559 6.034640 7.973717 30 C 6.755955 10.316567 13.431547 7.228128 8.945327 31 C 8.189650 11.715491 14.696644 8.467234 10.207233 32 H 2.789399 2.388164 6.068938 3.304411 4.041783 33 H 3.266430 3.868706 7.410777 2.536666 2.078904 34 H 3.217481 2.282723 6.429195 3.350222 2.061178 35 H 4.400460 4.968943 6.901820 2.509195 5.191926 36 H 4.818615 3.952701 5.428872 3.121365 5.134179 37 H 3.891808 4.676002 7.063260 3.836996 5.915730 38 H 5.159597 4.537283 6.319983 0.973348 2.547324 39 H 6.418940 4.489454 4.494670 2.348243 3.909383 40 H 6.954110 2.580209 2.608369 5.832392 4.986639 41 H 8.326052 5.190393 2.590282 4.773604 5.423576 42 H 5.677800 2.970145 5.834083 4.872684 2.128586 43 H 2.451421 6.819071 11.090081 6.079147 6.630851 44 H 7.964984 5.998320 6.591664 4.683080 3.127525 45 H 4.424148 8.706188 12.639473 6.988180 8.073471 46 H 4.904783 7.434291 10.098651 3.923772 6.121222 47 H 6.774657 10.869783 14.500045 8.468461 9.801772 48 H 7.116452 9.900776 12.364546 6.202451 8.289156 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050256 2.253771 0.000000 9 N 7.614865 10.960874 13.052461 0.000000 10 C 3.212905 2.969899 4.411975 10.375044 0.000000 11 C 2.488290 4.469061 5.834437 10.046982 1.555570 12 C 3.591453 2.427744 3.601604 10.460623 1.547727 13 C 4.647701 3.294059 4.151075 11.797952 1.531821 14 C 2.992497 5.403140 6.896001 10.063041 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514791 4.082701 4.243468 12.911771 2.561604 17 C 5.450042 3.618981 4.525414 12.160084 2.551318 18 C 1.380655 6.098937 7.853603 6.862624 4.405109 19 C 6.840177 4.972821 4.702793 14.201571 3.854647 20 C 6.787303 4.587846 4.959870 13.510345 3.842455 21 C 6.101922 2.198886 1.322852 12.518996 3.526186 22 C 2.315797 6.493490 7.948832 7.761805 4.760201 23 C 7.360926 5.157950 5.022140 14.445950 4.320771 24 C 2.460633 6.875638 8.792422 5.387739 5.527063 25 C 6.532789 1.321996 1.355529 12.113451 4.072705 26 C 3.739850 8.073599 9.903219 4.831538 6.815547 27 C 2.842073 6.699848 8.797553 4.832293 5.589355 28 C 4.878060 8.966192 10.884466 3.509093 7.921494 29 C 4.226367 7.747334 9.885618 3.508811 6.890422 30 C 5.071045 8.819339 10.875512 2.595989 7.952711 31 C 6.474993 9.978967 12.060899 1.158047 9.282901 32 H 3.328711 4.933699 5.913552 10.941320 2.140811 33 H 3.035553 2.721110 4.204848 9.490033 2.159684 34 H 3.997282 3.302533 3.914455 11.068186 2.200610 35 H 2.751942 5.337228 7.093678 9.272364 2.809935 36 H 4.032511 5.492107 6.787159 11.025442 2.769146 37 H 3.215176 6.409170 7.848751 10.085270 3.494352 38 H 3.798427 2.055015 4.152598 9.742269 1.936750 39 H 5.212526 3.575988 4.907055 11.446036 2.725052 40 H 7.583228 5.776674 5.184920 15.052245 4.715167 41 H 7.523283 5.202276 5.604331 13.909078 4.717950 42 H 6.401568 3.226319 2.155171 13.074817 3.916618 43 H 3.358696 7.324092 8.676470 7.724951 5.770662 44 H 7.265911 2.101911 2.150991 12.362595 4.910844 45 H 4.092486 8.464452 10.136186 5.635982 7.100400 46 H 2.469776 5.934663 8.094270 5.651521 4.806268 47 H 5.842815 9.923082 11.779219 3.488884 8.902563 48 H 4.861659 7.895874 10.097043 3.487789 7.224941 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840835 4.494066 17 C 3.548587 3.660852 1.395490 3.583349 4.888748 18 C 3.670975 4.425052 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854239 5.829409 20 C 4.723096 4.816309 2.436798 4.643024 6.144930 21 C 4.797916 2.527943 3.431174 6.002956 5.393952 22 C 3.914108 4.506136 6.162235 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161957 6.512713 24 C 4.940059 5.572650 7.019695 5.312340 3.585327 25 C 5.598241 3.473855 4.010418 6.515956 6.180185 26 C 6.159286 6.718074 8.317131 6.569291 4.720258 27 C 5.225252 5.824663 7.024806 5.364697 4.127751 28 C 7.354406 7.857636 9.422494 7.643534 5.971438 29 C 6.588633 7.106388 8.299043 6.631728 5.513395 30 C 7.537524 8.025843 9.413642 7.669413 6.301427 31 C 8.921442 9.363814 10.722225 8.981418 7.721564 32 H 1.095001 2.806556 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189733 2.642436 34 H 2.721663 1.089878 2.897595 4.203661 3.033418 35 H 2.160560 4.172267 3.510028 1.090488 2.737888 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766342 3.750259 39 H 3.735101 3.917190 2.133568 3.577495 4.908419 40 H 5.159418 5.044435 3.426072 5.645913 6.479874 41 H 5.604074 5.735671 3.423559 5.339432 6.999093 42 H 4.942020 2.860816 3.752153 6.229898 5.528746 43 H 4.948869 5.363847 7.158919 5.825761 3.494292 44 H 6.457709 4.456950 4.797638 7.243134 7.037786 45 H 6.334158 6.888192 8.583657 6.863355 4.839140 46 H 4.580912 5.215596 6.173631 4.623129 3.728001 47 H 8.291589 8.765673 10.410316 8.612300 6.866424 48 H 7.060385 7.543522 8.550318 6.972350 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767529 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402161 4.185301 6.869986 4.129260 4.805087 22 C 6.652194 7.247105 1.368375 8.007810 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910921 7.745817 1.475049 9.258178 9.116981 25 C 4.534317 4.153492 7.384578 5.130856 4.785859 26 C 9.125832 9.106624 2.508050 10.487311 10.473698 27 C 8.099314 7.516241 2.484395 9.395447 8.888562 28 C 10.321826 10.101034 3.778909 11.674713 11.479468 29 C 9.422810 8.687779 3.763815 10.700586 10.047397 30 C 10.454169 9.913480 4.266661 11.770940 11.286174 31 C 11.808168 11.139187 5.704586 13.109487 12.500506 32 H 2.765963 3.846645 4.315004 3.985914 4.811550 33 H 4.123121 4.471001 3.659847 5.449165 5.722602 34 H 2.942018 4.210123 4.680882 4.229875 5.209930 35 H 4.551451 3.774435 4.071501 5.567604 4.933475 36 H 3.381191 2.958792 5.335362 4.156258 3.803236 37 H 4.574386 4.589652 4.290036 5.532070 5.540543 38 H 3.962679 2.851452 4.917954 5.012591 4.165490 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656485 1.082680 3.413394 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335589 4.693707 7.095105 3.997594 5.204951 43 H 7.567748 8.282185 2.213693 8.914857 9.544958 44 H 5.408564 4.672786 8.125194 5.877514 5.188415 45 H 9.249262 9.498278 2.735438 10.614102 10.840238 46 H 7.330639 6.551155 2.673434 8.581844 7.912476 47 H 11.257847 11.134438 4.655182 12.619676 12.511561 48 H 9.761998 8.771665 4.633878 10.984087 10.096361 21 22 23 24 25 21 C 0.000000 22 C 6.837807 0.000000 23 C 4.756566 8.826137 0.000000 24 C 7.934554 2.536669 9.768390 0.000000 25 C 2.091530 7.702335 5.217803 8.162959 0.000000 26 C 9.018406 3.022559 11.072188 1.401369 9.328408 27 C 8.100266 3.766762 9.714150 1.400860 7.980580 28 C 10.094727 4.404358 12.174969 2.421965 10.202568 29 C 9.281073 4.948090 10.948984 2.422034 8.982016 30 C 10.212489 5.203009 12.118536 2.791751 10.044349 31 C 11.474835 6.616757 13.395560 4.229693 11.163306 32 H 4.769755 4.230482 4.838645 5.697222 5.924842 33 H 3.245720 3.817286 6.102043 4.692540 3.888682 34 H 2.642745 4.444865 5.188089 5.972077 4.134696 35 H 6.321341 4.870028 5.694113 4.863491 6.510870 36 H 5.984525 5.798457 4.302512 6.375357 6.461748 37 H 6.875142 4.677802 5.930649 5.330817 7.535793 38 H 3.770866 5.622298 5.056985 5.623110 3.251000 39 H 4.680509 7.217185 3.372257 7.354254 4.238039 40 H 4.581423 8.524501 2.163060 9.986848 5.829519 41 H 5.641862 9.388827 2.141541 9.781194 5.300083 42 H 1.081185 6.861980 4.882266 8.273757 3.152447 43 H 7.557573 1.079923 9.796757 2.941683 8.488379 44 H 3.135873 8.551685 5.751256 8.775017 1.080506 45 H 9.163000 2.726935 11.317274 2.161999 9.694914 46 H 7.454893 4.031105 8.803343 2.146696 7.218829 47 H 10.969185 5.068157 13.169612 3.406309 11.139343 48 H 9.610240 5.890339 11.100752 3.406711 9.086179 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805505 6.152556 8.075685 7.531573 8.391765 33 H 5.792724 4.971645 6.892159 6.215963 7.073029 34 H 7.002948 6.439669 8.235327 7.760945 8.568217 35 H 6.183863 4.662493 7.124307 5.845845 6.978326 36 H 7.651081 6.349449 8.708739 7.584991 8.678831 37 H 6.461440 5.534657 7.555075 6.775397 7.690724 38 H 6.962028 5.267233 7.824819 6.357189 7.560727 39 H 8.745059 6.945561 9.631540 8.025169 9.310944 40 H 11.157769 10.230829 12.393537 11.562803 12.578039 41 H 11.162451 9.422365 12.094519 10.502158 11.793647 42 H 9.287847 8.600827 10.443785 9.836324 10.691858 43 H 2.916093 4.304244 4.246767 5.302416 5.276888 44 H 9.947182 8.448644 10.720528 9.341128 10.442376 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398656 3.329167 0.000000 34 H 9.946908 2.562140 1.782539 0.000000 35 H 8.226909 3.061649 4.269606 4.699686 0.000000 36 H 9.963403 2.502391 4.747983 4.521845 1.777480 37 H 9.003326 2.488095 4.909165 4.831489 1.774752 38 H 8.741202 4.038719 2.568015 3.507107 3.450680 39 H 10.467935 4.301057 4.513787 4.670730 3.444615 40 H 13.943079 4.520719 6.127512 4.696260 6.453736 41 H 12.943861 5.785751 6.577199 6.217359 5.484678 42 H 12.000900 4.678429 3.636452 2.534655 6.707186 43 H 6.618952 5.166569 4.632184 5.206705 5.932625 44 H 11.473223 6.864983 4.778306 5.186492 7.124821 45 H 4.587350 6.825795 5.997205 7.006967 6.639280 46 H 4.600700 5.592630 4.468071 5.939790 3.822122 47 H 2.674357 8.951048 7.786858 9.075398 8.139025 48 H 2.673183 8.068005 6.701623 8.300824 6.074236 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963811 4.801230 0.000000 39 H 3.095565 4.632684 2.389881 0.000000 40 H 4.975496 6.200924 5.988353 4.955792 0.000000 41 H 4.460487 6.230147 4.724755 2.501792 4.297665 42 H 6.205230 6.991486 4.582166 5.346237 4.212531 43 H 6.842708 5.654935 6.600627 8.272144 9.365413 44 H 7.148529 8.296894 3.768047 4.598902 6.604831 45 H 7.950809 6.661149 7.482098 9.248872 11.196745 46 H 5.533379 4.945359 4.345942 5.923673 9.468853 47 H 9.689013 8.460589 8.859086 10.691143 13.301382 48 H 7.840487 7.199138 6.449691 8.003792 11.902854 41 42 43 44 45 41 H 0.000000 42 H 6.127884 0.000000 43 H 10.431208 7.513228 0.000000 44 H 5.502920 4.168881 9.341040 0.000000 45 H 11.600608 9.310689 2.267065 10.392994 0.000000 46 H 8.400488 8.022793 4.774068 7.655276 4.295411 47 H 13.147652 11.271456 4.702735 11.667803 2.461253 48 H 10.446538 10.255991 6.322291 9.330791 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612009444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 4.08D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000727 -0.000003105 -0.000001962 2 9 0.000000510 -0.000002419 -0.000000142 3 9 -0.000000284 0.000001281 0.000000634 4 8 -0.000000308 0.000001424 0.000000657 5 7 0.000000191 -0.000001092 0.000002973 6 7 0.000000368 -0.000000109 -0.000001525 7 7 -0.000000418 0.000000248 0.000004052 8 7 -0.000000184 -0.000001188 0.000005230 9 7 -0.000000485 0.000002754 -0.000001106 10 6 -0.000000038 0.000000030 0.000000245 11 6 0.000000195 -0.000000452 -0.000001585 12 6 0.000000173 -0.000001381 0.000001505 13 6 -0.000000062 0.000000340 0.000000358 14 6 -0.000000040 0.000001011 -0.000002727 15 6 0.000000169 -0.000001196 -0.000001590 16 6 0.000000137 -0.000000883 0.000000180 17 6 -0.000000446 0.000001917 0.000000643 18 6 0.000000480 -0.000001090 -0.000001654 19 6 0.000000122 -0.000000604 0.000000248 20 6 -0.000000521 0.000002253 0.000000765 21 6 0.000000160 -0.000002062 0.000003966 22 6 0.000000708 -0.000002765 -0.000002153 23 6 -0.000000237 0.000000990 0.000000504 24 6 0.000000075 -0.000000315 -0.000001590 25 6 -0.000000174 0.000000050 0.000005233 26 6 0.000000160 -0.000001148 -0.000002090 27 6 -0.000000207 0.000001279 -0.000000865 28 6 0.000000188 -0.000000441 -0.000001669 29 6 -0.000000626 0.000002140 -0.000001040 30 6 -0.000000276 0.000001241 -0.000001270 31 6 -0.000000066 0.000002174 -0.000001338 32 1 0.000000398 -0.000001418 -0.000001904 33 1 0.000000203 -0.000001456 0.000001585 34 1 0.000000466 -0.000002607 0.000001058 35 1 -0.000000251 0.000002015 -0.000002411 36 1 -0.000000146 0.000001481 -0.000002701 37 1 0.000000111 0.000000657 -0.000004020 38 1 -0.000000448 0.000001533 0.000001885 39 1 -0.000000638 0.000002909 0.000000820 40 1 0.000000314 -0.000001596 0.000000066 41 1 -0.000000761 0.000003480 0.000001004 42 1 0.000000404 -0.000003162 0.000003505 43 1 0.000000863 -0.000003749 -0.000002065 44 1 -0.000000614 0.000001039 0.000006231 45 1 0.000000668 -0.000002407 -0.000002439 46 1 -0.000000312 0.000001990 -0.000000752 47 1 0.000000382 -0.000001013 -0.000002200 48 1 -0.000000625 0.000003420 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 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 0.000000332 RMS 0.000000056 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= -5.64D-11 DEPred=-2.51D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00140 0.00254 0.00363 0.00502 0.00559 Eigenvalues --- 0.00853 0.00955 0.01257 0.01436 0.01490 Eigenvalues --- 0.01551 0.01829 0.01949 0.02089 0.02105 Eigenvalues --- 0.02149 0.02154 0.02186 0.02189 0.02193 Eigenvalues --- 0.02201 0.02208 0.02214 0.02220 0.02238 Eigenvalues --- 0.02270 0.02275 0.02282 0.02307 0.02420 Eigenvalues --- 0.02485 0.02507 0.02704 0.02835 0.04056 Eigenvalues --- 0.04882 0.05124 0.05347 0.05636 0.05687 Eigenvalues --- 0.05719 0.05838 0.06692 0.06913 0.07079 Eigenvalues --- 0.07784 0.08445 0.08714 0.09229 0.12431 Eigenvalues --- 0.14006 0.14967 0.15709 0.15954 0.15990 Eigenvalues --- 0.16000 0.16003 0.16006 0.16006 0.16009 Eigenvalues --- 0.16032 0.16043 0.16092 0.16266 0.17249 Eigenvalues --- 0.17502 0.19726 0.20516 0.20742 0.22098 Eigenvalues --- 0.22469 0.22746 0.23241 0.23842 0.24075 Eigenvalues --- 0.24231 0.24498 0.24897 0.24977 0.25017 Eigenvalues --- 0.25399 0.25882 0.25977 0.26951 0.27794 Eigenvalues --- 0.28314 0.29044 0.29790 0.31027 0.31586 Eigenvalues --- 0.32621 0.33701 0.33963 0.34108 0.34556 Eigenvalues --- 0.34571 0.34637 0.34882 0.34947 0.35146 Eigenvalues --- 0.35477 0.35499 0.35552 0.35612 0.35652 Eigenvalues --- 0.35660 0.35732 0.35915 0.36136 0.36379 Eigenvalues --- 0.37245 0.40145 0.40609 0.41993 0.42425 Eigenvalues --- 0.42895 0.43393 0.44242 0.45906 0.46019 Eigenvalues --- 0.46665 0.46760 0.47315 0.47544 0.47661 Eigenvalues --- 0.48040 0.49158 0.49542 0.50191 0.52384 Eigenvalues --- 0.52883 0.53254 0.54970 0.56604 0.60369 Eigenvalues --- 0.63568 0.65778 1.29844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.42616991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48433 0.51567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 0.00000 -0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 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 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64605 0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09780 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 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 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.468192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550569 2.613070 2 9 0 -3.555505 -0.924482 1.740380 3 9 0 -6.938739 -0.986768 -1.491321 4 8 0 -0.783483 0.306925 -1.221750 5 7 0 -2.203935 2.004668 0.784543 6 7 0 1.569242 -1.036891 0.238654 7 7 0 -1.994783 2.742635 -0.325239 8 7 0 -3.829911 3.466265 0.764783 9 7 0 8.696928 0.780196 -1.731233 10 6 0 -1.506683 -0.179446 -0.116632 11 6 0 -0.867548 -1.537792 0.291042 12 6 0 -1.387865 0.834097 1.047013 13 6 0 -2.976268 -0.397501 -0.489791 14 6 0 -0.783498 -2.491117 -0.903665 15 6 0 0.498764 -1.349441 0.899632 16 6 0 -3.934637 -0.764440 0.453137 17 6 0 -3.420283 -0.237481 -1.803046 18 6 0 2.669160 -0.932608 1.066611 19 6 0 -5.270055 -0.968563 0.152865 20 6 0 -4.752037 -0.433280 -2.158128 21 6 0 -3.306792 2.438563 1.412942 22 6 0 2.416284 -1.173660 2.389637 23 6 0 -5.651812 -0.795553 -1.168955 24 6 0 3.973951 -0.574158 0.479413 25 6 0 -2.993635 3.608025 -0.292575 26 6 0 5.158131 -0.666423 1.223081 27 6 0 4.034346 -0.132007 -0.848467 28 6 0 6.375399 -0.316944 0.660528 29 6 0 5.247166 0.218482 -1.422400 30 6 0 6.421051 0.127683 -0.666446 31 6 0 7.681719 0.489109 -1.256162 32 1 0 -1.519437 -1.969352 1.057739 33 1 0 -0.343555 1.144351 1.131940 34 1 0 -1.718975 0.407374 1.993643 35 1 0 -0.125217 -2.073273 -1.666054 36 1 0 -1.773572 -2.651024 -1.336567 37 1 0 -0.383526 -3.455339 -0.583042 38 1 0 -1.026597 1.241765 -1.341654 39 1 0 -2.695071 0.039468 -2.559114 40 1 0 -5.980300 -1.249127 0.920349 41 1 0 -5.093602 -0.310073 -3.178659 42 1 0 -3.674867 1.985501 2.323006 43 1 0 3.095590 -1.143324 3.228599 44 1 0 -3.115177 4.364800 -1.054160 45 1 0 5.135392 -1.024959 2.246351 46 1 0 3.117495 -0.064787 -1.421988 47 1 0 7.289599 -0.391544 1.238407 48 1 0 5.290835 0.562831 -2.449538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531228 4.239656 6.295513 0.000000 5 N 4.975515 3.364563 6.045380 2.987512 0.000000 6 N 2.561245 5.341427 8.682227 3.077976 4.877083 7 N 5.885795 4.488917 6.301658 2.864203 1.349057 8 N 7.045062 4.506190 5.880844 4.817516 2.186425 9 N 9.345235 12.848351 15.737020 9.505880 11.254211 10 C 3.802583 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569807 2.876112 6.369529 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826808 14 C 3.953227 4.138761 6.363600 2.816064 5.007971 15 C 1.744557 4.162276 7.820783 2.981270 4.309046 16 C 5.225258 1.351425 3.585384 3.725968 3.282243 17 C 6.219613 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261029 9.942720 4.323631 5.696860 19 C 6.536644 2.337056 2.342687 4.862691 4.317432 20 C 7.373750 4.107473 2.352159 4.144167 4.593009 21 C 5.820248 3.388089 5.775697 4.225230 1.341433 22 C 1.715280 6.012145 10.129819 5.047055 5.833054 23 C 7.480529 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642347 11.096885 5.128688 6.701472 25 C 7.009134 4.999222 6.173570 4.079877 2.086759 26 C 4.698481 8.732791 12.401809 6.498260 7.843918 27 C 4.972885 8.058287 11.025084 4.852163 6.793251 28 C 6.073749 10.007899 13.503533 7.428444 8.888770 29 C 6.290308 9.423192 12.245557 6.034634 7.973705 30 C 6.755954 10.316566 13.431546 7.228126 8.945325 31 C 8.189650 11.715490 14.696643 8.467233 10.207231 32 H 2.789399 2.388163 6.068939 3.304411 4.041783 33 H 3.266431 3.868706 7.410777 2.536666 2.078904 34 H 3.217483 2.282724 6.429195 3.350222 2.061178 35 H 4.400459 4.968942 6.901819 2.509196 5.191926 36 H 4.818614 3.952699 5.428872 3.121366 5.134179 37 H 3.891807 4.676000 7.063260 3.836997 5.915729 38 H 5.159597 4.537283 6.319983 0.973348 2.547324 39 H 6.418940 4.489454 4.494670 2.348243 3.909383 40 H 6.954111 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423576 42 H 5.677803 2.970135 5.834067 4.872680 2.128586 43 H 2.451422 6.819073 11.090082 6.079148 6.630854 44 H 7.964985 5.998320 6.591663 4.683079 3.127525 45 H 4.424148 8.706192 12.639474 6.988185 8.073490 46 H 4.904782 7.434284 10.098649 3.923761 6.121196 47 H 6.774657 10.869787 14.500045 8.468464 9.801786 48 H 7.116451 9.900770 12.364543 6.202443 8.289135 6 7 8 9 10 6 N 0.000000 7 N 5.225424 0.000000 8 N 7.050254 2.253771 0.000000 9 N 7.614865 10.960869 13.052461 0.000000 10 C 3.212904 2.969901 4.411971 10.375043 0.000000 11 C 2.488290 4.469062 5.834433 10.046982 1.555569 12 C 3.591452 2.427744 3.601604 10.460622 1.547727 13 C 4.647700 3.294062 4.151067 11.797951 1.531821 14 C 2.992498 5.403142 6.895995 10.063042 2.546810 15 C 1.296341 4.946025 6.476622 8.869424 2.534463 16 C 5.514791 4.082704 4.243460 12.911770 2.561604 17 C 5.450041 3.618985 4.525403 12.160083 2.551318 18 C 1.380655 6.098936 7.853605 6.862624 4.405109 19 C 6.840176 4.972824 4.702782 14.201570 3.854647 20 C 6.787302 4.587850 4.959857 13.510344 3.842455 21 C 6.101921 2.198886 1.322852 12.518997 3.526182 22 C 2.315797 6.493491 7.948837 7.761804 4.760202 23 C 7.360925 5.157954 5.022127 14.445950 4.320771 24 C 2.460633 6.875635 8.792424 5.387739 5.527062 25 C 6.532786 1.321996 1.355529 12.113447 4.072704 26 C 3.739849 8.073608 9.903234 4.831538 6.815550 27 C 2.842075 6.699830 8.797538 4.832293 5.589350 28 C 4.878058 8.966198 10.884480 3.509093 7.921496 29 C 4.226368 7.747317 9.885605 3.508811 6.890417 30 C 5.071045 8.819334 10.875513 2.595989 7.952710 31 C 6.474993 9.978962 12.060900 1.158047 9.282900 32 H 3.328711 4.933700 5.913548 10.941320 2.140811 33 H 3.035551 2.721108 4.204850 9.490032 2.159684 34 H 3.997281 3.302533 3.914456 11.068185 2.200610 35 H 2.751943 5.337230 7.093674 9.272366 2.809936 36 H 4.032511 5.492110 6.787152 11.025443 2.769146 37 H 3.215178 6.409172 7.848745 10.085273 3.494352 38 H 3.798424 2.055016 4.152595 9.742266 1.936750 39 H 5.212525 3.575991 4.907045 11.446034 2.725052 40 H 7.583227 5.776678 5.184911 15.052245 4.715167 41 H 7.523282 5.202279 5.604318 13.909077 4.717950 42 H 6.401567 3.226319 2.155171 13.074820 3.916612 43 H 3.358696 7.324093 8.676478 7.724950 5.770663 44 H 7.265908 2.101911 2.150991 12.362590 4.910843 45 H 4.092483 8.464469 10.136212 5.635982 7.100404 46 H 2.469779 5.934632 8.094241 5.651522 4.806259 47 H 5.842813 9.923095 11.779241 3.488884 8.902566 48 H 4.861661 7.895848 10.097019 3.487790 7.224935 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840834 4.494066 17 C 3.548587 3.660852 1.395490 3.583350 4.888748 18 C 3.670975 4.425052 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854238 5.829409 20 C 4.723096 4.816309 2.436798 4.643024 6.144930 21 C 4.797913 2.527942 3.431166 6.002951 5.393952 22 C 3.914108 4.506138 6.162236 4.777043 2.434727 23 C 5.056846 5.074201 2.788950 5.161956 6.512713 24 C 4.940059 5.572650 7.019695 5.312340 3.585327 25 C 5.598240 3.473855 4.010416 6.515955 6.180184 26 C 6.159284 6.718082 8.317133 6.569285 4.720257 27 C 5.225254 5.824653 7.024803 5.364706 4.127752 28 C 7.354405 7.857642 9.422495 7.643529 5.971437 29 C 6.588634 7.106379 8.299040 6.631735 5.513396 30 C 7.537524 8.025842 9.413641 7.669414 6.301427 31 C 8.921442 9.363813 10.722224 8.981419 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117173 33 H 2.859295 1.092727 3.455213 4.189733 2.642436 34 H 2.721663 1.089878 2.897595 4.203661 3.033418 35 H 2.160560 4.172267 3.510028 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685905 3.766343 3.750259 39 H 3.735101 3.917190 2.133568 3.577496 4.908419 40 H 5.159418 5.044436 3.426072 5.645912 6.479874 41 H 5.604075 5.735670 3.423559 5.339433 6.999093 42 H 4.942015 2.860816 3.752142 6.229890 5.528746 43 H 4.948869 5.363850 7.158920 5.825760 3.494292 44 H 6.457708 4.456949 4.797637 7.243133 7.037785 45 H 6.334154 6.888206 8.583659 6.863343 4.839138 46 H 4.580915 5.215576 6.173625 4.623146 3.728003 47 H 8.291587 8.765684 10.410318 8.612291 6.866423 48 H 7.060388 7.543507 8.550313 6.972363 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767529 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402152 4.185292 6.869988 4.129250 4.805076 22 C 6.652195 7.247105 1.368375 8.007811 8.521453 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910921 7.745816 1.475049 9.258177 9.116980 25 C 4.534316 4.153488 7.384577 5.130854 4.785855 26 C 9.125834 9.106625 2.508050 10.487312 10.473698 27 C 8.099311 7.516238 2.484395 9.395445 8.888560 28 C 10.321827 10.101035 3.778909 11.674714 11.479468 29 C 9.422806 8.687776 3.763814 10.700583 10.047395 30 C 10.454168 9.913479 4.266661 11.770939 11.286173 31 C 11.808168 11.139186 5.704586 13.109486 12.500505 32 H 2.765963 3.846646 4.315004 3.985914 4.811551 33 H 4.123121 4.471001 3.659847 5.449165 5.722602 34 H 2.942018 4.210123 4.680883 4.229875 5.209930 35 H 4.551450 3.774435 4.071500 5.567604 4.933475 36 H 3.381189 2.958792 5.335362 4.156257 3.803236 37 H 4.574385 4.589653 4.290037 5.532069 5.540544 38 H 3.962680 2.851453 4.917953 5.012592 4.165490 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335576 4.693694 7.095109 3.997578 5.204936 43 H 7.567750 8.282186 2.213693 8.914859 9.544959 44 H 5.408564 4.672784 8.125193 5.877514 5.188413 45 H 9.249266 9.498279 2.735437 10.614104 10.840238 46 H 7.330633 6.551150 2.673433 8.581840 7.912472 47 H 11.257849 11.134439 4.655182 12.619678 12.511562 48 H 9.761993 8.771661 4.633878 10.984083 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756555 8.826138 0.000000 24 C 7.934556 2.536668 9.768390 0.000000 25 C 2.091530 7.702338 5.217801 8.162957 0.000000 26 C 9.018420 3.022560 11.072189 1.401369 9.328419 27 C 8.100253 3.766760 9.714147 1.400860 7.980562 28 C 10.094740 4.404358 12.174969 2.421965 10.202578 29 C 9.281062 4.948089 10.948982 2.422033 8.981999 30 C 10.212490 5.203009 12.118535 2.791751 10.044346 31 C 11.474836 6.616756 13.395559 4.229693 11.163302 32 H 4.769750 4.230482 4.838646 5.697222 5.924841 33 H 3.245723 3.817289 6.102043 4.692539 3.888683 34 H 2.642746 4.444867 5.188089 5.972077 4.134697 35 H 6.321337 4.870027 5.694113 4.863492 6.510869 36 H 5.984518 5.798456 4.302512 6.375357 6.461746 37 H 6.875137 4.677800 5.930648 5.330818 7.535791 38 H 3.770863 5.622299 5.056985 5.623108 3.250998 39 H 4.680501 7.217186 3.372257 7.354253 4.238035 40 H 4.581414 8.524502 2.163060 9.986848 5.829518 41 H 5.641851 9.388828 2.141541 9.781193 5.300079 42 H 1.081185 6.861987 4.882250 8.273760 3.152447 43 H 7.557580 1.079923 9.796758 2.941682 8.488383 44 H 3.135873 8.551687 5.751255 8.775015 1.080506 45 H 9.163025 2.726938 11.317275 2.161998 9.694935 46 H 7.454868 4.031103 8.803339 2.146696 7.218797 47 H 10.969205 5.068158 13.169613 3.406309 11.139361 48 H 9.610219 5.890337 11.100749 3.406711 9.086151 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805503 6.152557 8.075683 7.531575 8.391765 33 H 5.792734 4.971632 6.892167 6.215951 7.073027 34 H 7.002955 6.439660 8.235333 7.760937 8.568216 35 H 6.183857 4.662502 7.124302 5.845853 6.978327 36 H 7.651074 6.349457 8.708734 7.584998 8.678832 37 H 6.461430 5.534670 7.555068 6.775409 7.690726 38 H 6.962033 5.267222 7.824823 6.357179 7.560724 39 H 8.745059 6.945558 9.631540 8.025166 9.310943 40 H 11.157770 10.230827 12.393538 11.562800 12.578038 41 H 11.162451 9.422363 12.094519 10.502156 11.793645 42 H 9.287863 8.600817 10.443799 9.836315 10.691861 43 H 2.916096 4.304241 4.246768 5.302414 5.276886 44 H 9.947193 8.448625 10.720538 9.341110 10.442372 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398655 3.329166 0.000000 34 H 9.946907 2.562139 1.782539 0.000000 35 H 8.226911 3.061649 4.269607 4.699687 0.000000 36 H 9.963405 2.502391 4.747983 4.521845 1.777480 37 H 9.003329 2.488095 4.909166 4.831489 1.774752 38 H 8.741200 4.038719 2.568015 3.507107 3.450681 39 H 10.467934 4.301058 4.513787 4.670730 3.444616 40 H 13.943079 4.520719 6.127512 4.696260 6.453735 41 H 12.943860 5.785752 6.577199 6.217358 5.484678 42 H 12.000904 4.678423 3.636456 2.534656 6.707180 43 H 6.618950 5.166568 4.632188 5.206709 5.932624 44 H 11.473219 6.864982 4.778306 5.186492 7.124820 45 H 4.587350 6.825791 5.997223 7.006981 6.639268 46 H 4.600700 5.592634 4.468046 5.939774 3.822141 47 H 2.674357 8.951046 7.786871 9.075409 8.139017 48 H 2.673183 8.068008 6.701605 8.300811 6.074250 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801231 0.000000 39 H 3.095566 4.632685 2.389882 0.000000 40 H 4.975495 6.200923 5.988354 4.955792 0.000000 41 H 4.460487 6.230147 4.724756 2.501792 4.297665 42 H 6.205220 6.991479 4.582162 5.346227 4.212516 43 H 6.842707 5.654933 6.600628 8.272145 9.365415 44 H 7.148527 8.296893 3.768045 4.598899 6.604831 45 H 7.950797 6.661131 7.482107 9.248873 11.196747 46 H 5.533395 4.945384 4.345921 5.923669 9.468848 47 H 9.689004 8.460576 8.859093 10.691145 13.301385 48 H 7.840499 7.199157 6.449675 8.003788 11.902850 41 42 43 44 45 41 H 0.000000 42 H 6.127870 0.000000 43 H 10.431209 7.513238 0.000000 44 H 5.502917 4.168881 9.341043 0.000000 45 H 11.600608 9.310715 2.267072 10.393015 0.000000 46 H 8.400486 8.022771 4.774064 7.655242 4.295411 47 H 13.147652 11.271478 4.702738 11.667821 2.461254 48 H 10.446536 10.255974 6.322287 9.330761 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6614894665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2433 728. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000830 -0.000003366 -0.000002008 2 9 0.000000502 -0.000002422 -0.000000120 3 9 -0.000000297 0.000001279 0.000000622 4 8 -0.000000341 0.000001437 0.000000704 5 7 -0.000000064 -0.000001172 0.000003175 6 7 -0.000000057 -0.000000340 -0.000001549 7 7 -0.000000143 0.000000244 0.000003935 8 7 0.000000077 -0.000001241 0.000005439 9 7 -0.000000547 0.000002735 -0.000001076 10 6 -0.000000012 -0.000000018 0.000000238 11 6 0.000000172 -0.000000400 -0.000001542 12 6 0.000000225 -0.000001407 0.000001449 13 6 -0.000000117 0.000000355 0.000000377 14 6 -0.000000028 0.000001018 -0.000002737 15 6 0.000000462 -0.000000878 -0.000001754 16 6 0.000000191 -0.000000872 0.000000095 17 6 -0.000000429 0.000001928 0.000000677 18 6 0.000000240 -0.000001200 -0.000001735 19 6 0.000000097 -0.000000608 0.000000218 20 6 -0.000000492 0.000002264 0.000000753 21 6 0.000000117 -0.000001966 0.000003847 22 6 0.000000639 -0.000002645 -0.000001759 23 6 -0.000000250 0.000000977 0.000000566 24 6 0.000000238 -0.000000323 -0.000001583 25 6 -0.000000524 0.000000053 0.000005217 26 6 0.000000470 -0.000001099 -0.000001953 27 6 -0.000000192 0.000001345 -0.000001193 28 6 0.000000155 -0.000000309 -0.000001935 29 6 -0.000000269 0.000002085 -0.000000885 30 6 -0.000000188 0.000001279 -0.000001343 31 6 -0.000000364 0.000002087 -0.000001207 32 1 0.000000408 -0.000001433 -0.000001926 33 1 0.000000177 -0.000001417 0.000001589 34 1 0.000000455 -0.000002582 0.000001024 35 1 -0.000000265 0.000002007 -0.000002387 36 1 -0.000000134 0.000001478 -0.000002695 37 1 0.000000112 0.000000665 -0.000004031 38 1 -0.000000423 0.000001542 0.000001875 39 1 -0.000000645 0.000002904 0.000000832 40 1 0.000000327 -0.000001600 0.000000066 41 1 -0.000000777 0.000003484 0.000000989 42 1 0.000000440 -0.000003127 0.000003403 43 1 0.000000902 -0.000003718 -0.000002047 44 1 -0.000000581 0.000001032 0.000006222 45 1 0.000000618 -0.000002359 -0.000002407 46 1 -0.000000372 0.000001924 -0.000000750 47 1 0.000000320 -0.000000966 -0.000002181 48 1 -0.000000661 0.000003345 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000046 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= 1.18D-11 DEPred=-1.47D-11 R=-8.05D-01 Trust test=-8.05D-01 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00110 0.00264 0.00331 0.00461 0.00563 Eigenvalues --- 0.00829 0.00957 0.01304 0.01426 0.01490 Eigenvalues --- 0.01549 0.01828 0.01945 0.02088 0.02105 Eigenvalues --- 0.02149 0.02152 0.02186 0.02188 0.02193 Eigenvalues --- 0.02201 0.02206 0.02212 0.02219 0.02239 Eigenvalues --- 0.02271 0.02276 0.02282 0.02308 0.02453 Eigenvalues --- 0.02493 0.02529 0.02708 0.02834 0.04052 Eigenvalues --- 0.04882 0.05111 0.05348 0.05638 0.05680 Eigenvalues --- 0.05720 0.05821 0.06715 0.07009 0.07101 Eigenvalues --- 0.07809 0.08486 0.08690 0.09230 0.12428 Eigenvalues --- 0.14051 0.14901 0.15510 0.15962 0.15986 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16030 0.16042 0.16093 0.16284 0.17236 Eigenvalues --- 0.17601 0.19875 0.20335 0.20467 0.22101 Eigenvalues --- 0.22452 0.22746 0.23186 0.23766 0.24105 Eigenvalues --- 0.24241 0.24552 0.24903 0.24970 0.25018 Eigenvalues --- 0.25429 0.25908 0.25996 0.27018 0.27804 Eigenvalues --- 0.28333 0.29045 0.29774 0.30973 0.31606 Eigenvalues --- 0.32586 0.33633 0.33959 0.34109 0.34557 Eigenvalues --- 0.34569 0.34633 0.34863 0.34948 0.35153 Eigenvalues --- 0.35476 0.35499 0.35550 0.35629 0.35647 Eigenvalues --- 0.35665 0.35755 0.35910 0.36143 0.36386 Eigenvalues --- 0.37318 0.40077 0.40841 0.42001 0.42476 Eigenvalues --- 0.42889 0.43380 0.44266 0.46027 0.46102 Eigenvalues --- 0.46642 0.46823 0.47354 0.47501 0.47673 Eigenvalues --- 0.48037 0.49305 0.49540 0.50424 0.52375 Eigenvalues --- 0.52886 0.53317 0.54981 0.56594 0.60422 Eigenvalues --- 0.63636 0.65868 1.29846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.97298273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53089 0.46911 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 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 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3.13855 D97 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 D100 3.14039 0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 -0.00000 -0.00000 0.02108 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12058 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.469519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550572 2.613069 2 9 0 -3.555506 -0.924484 1.740378 3 9 0 -6.938738 -0.986769 -1.491324 4 8 0 -0.783483 0.306928 -1.221749 5 7 0 -2.203936 2.004668 0.784546 6 7 0 1.569242 -1.036892 0.238653 7 7 0 -1.994785 2.742634 -0.325236 8 7 0 -3.829910 3.466267 0.764790 9 7 0 8.696928 0.780194 -1.731234 10 6 0 -1.506683 -0.179445 -0.116632 11 6 0 -0.867548 -1.537791 0.291041 12 6 0 -1.387866 0.834097 1.047015 13 6 0 -2.976268 -0.397501 -0.489792 14 6 0 -0.783498 -2.491115 -0.903667 15 6 0 0.498764 -1.349441 0.899631 16 6 0 -3.934638 -0.764441 0.453136 17 6 0 -3.420282 -0.237479 -1.803047 18 6 0 2.669160 -0.932609 1.066610 19 6 0 -5.270055 -0.968564 0.152862 20 6 0 -4.752036 -0.433279 -2.158130 21 6 0 -3.306791 2.438564 1.412947 22 6 0 2.416284 -1.173660 2.389637 23 6 0 -5.651811 -0.795553 -1.168958 24 6 0 3.973951 -0.574158 0.479412 25 6 0 -2.993637 3.608026 -0.292570 26 6 0 5.158130 -0.666413 1.223083 27 6 0 4.034348 -0.132018 -0.848471 28 6 0 6.375398 -0.316935 0.660531 29 6 0 5.247168 0.218470 -1.422405 30 6 0 6.421052 0.127681 -0.666447 31 6 0 7.681720 0.489107 -1.256164 32 1 0 -1.519437 -1.969352 1.057738 33 1 0 -0.343557 1.144351 1.131942 34 1 0 -1.718976 0.407373 1.993644 35 1 0 -0.125217 -2.073270 -1.666055 36 1 0 -1.773572 -2.651022 -1.336569 37 1 0 -0.383525 -3.455337 -0.583045 38 1 0 -1.026598 1.241768 -1.341652 39 1 0 -2.695070 0.039470 -2.559114 40 1 0 -5.980301 -1.249129 0.920346 41 1 0 -5.093600 -0.310071 -3.178661 42 1 0 -3.674865 1.985502 2.323012 43 1 0 3.095589 -1.143324 3.228599 44 1 0 -3.115180 4.364801 -1.054155 45 1 0 5.135390 -1.024940 2.246357 46 1 0 3.117498 -0.064806 -1.421995 47 1 0 7.289597 -0.391526 1.238413 48 1 0 5.290838 0.562810 -2.449546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531228 4.239656 6.295513 0.000000 5 N 4.975517 3.364563 6.045381 2.987512 0.000000 6 N 2.561245 5.341428 8.682227 3.077977 4.877085 7 N 5.885796 4.488916 6.301657 2.864202 1.349057 8 N 7.045063 4.506192 5.880850 4.817518 2.186425 9 N 9.345236 12.848352 15.737020 9.505880 11.254214 10 C 3.802584 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569809 2.876112 6.369529 2.406340 1.450895 13 C 4.990132 2.363660 4.129343 2.416668 2.826809 14 C 3.953227 4.138761 6.363599 2.816064 5.007971 15 C 1.744557 4.162277 7.820783 2.981270 4.309046 16 C 5.225259 1.351425 3.585384 3.725968 3.282243 17 C 6.219614 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261030 9.942720 4.323631 5.696861 19 C 6.536646 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144167 4.593009 21 C 5.820249 3.388091 5.775702 4.225231 1.341433 22 C 1.715280 6.012146 10.129819 5.047054 5.833054 23 C 7.480530 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642348 11.096885 5.128688 6.701474 25 C 7.009136 4.999222 6.173570 4.079877 2.086759 26 C 4.698480 8.732791 12.401809 6.498258 7.843915 27 C 4.972886 8.058289 11.025084 4.852165 6.793259 28 C 6.073749 10.007899 13.503533 7.428443 8.888768 29 C 6.290308 9.423195 12.245557 6.034636 7.973712 30 C 6.755954 10.316567 13.431545 7.228127 8.945327 31 C 8.189650 11.715491 14.696642 8.467233 10.207233 32 H 2.789399 2.388163 6.068939 3.304411 4.041782 33 H 3.266432 3.868706 7.410777 2.536666 2.078904 34 H 3.217484 2.282724 6.429196 3.350222 2.061178 35 H 4.400459 4.968942 6.901818 2.509196 5.191926 36 H 4.818614 3.952699 5.428870 3.121366 5.134178 37 H 3.891806 4.676000 7.063259 3.836997 5.915729 38 H 5.159598 4.537283 6.319983 0.973348 2.547324 39 H 6.418940 4.489454 4.494670 2.348243 3.909383 40 H 6.954113 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423576 42 H 5.677804 2.970139 5.834074 4.872682 2.128586 43 H 2.451421 6.819073 11.090082 6.079147 6.630854 44 H 7.964986 5.998320 6.591663 4.683079 3.127525 45 H 4.424148 8.706192 12.639474 6.988182 8.073483 46 H 4.904783 7.434287 10.098649 3.923766 6.121210 47 H 6.774657 10.869786 14.500045 8.468462 9.801781 48 H 7.116451 9.900773 12.364543 6.202446 8.289146 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050256 2.253771 0.000000 9 N 7.614865 10.960873 13.052463 0.000000 10 C 3.212905 2.969900 4.411973 10.375044 0.000000 11 C 2.488290 4.469061 5.834435 10.046982 1.555570 12 C 3.591453 2.427744 3.601604 10.460624 1.547727 13 C 4.647700 3.294061 4.151070 11.797952 1.531821 14 C 2.992498 5.403141 6.895998 10.063041 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514791 4.082703 4.243464 12.911771 2.561604 17 C 5.450041 3.618983 4.525408 12.160082 2.551318 18 C 1.380655 6.098937 7.853605 6.862625 4.405109 19 C 6.840177 4.972823 4.702787 14.201571 3.854647 20 C 6.787302 4.587848 4.959863 13.510344 3.842455 21 C 6.101923 2.198886 1.322852 12.518999 3.526183 22 C 2.315797 6.493491 7.948836 7.761805 4.760201 23 C 7.360925 5.157952 5.022133 14.445949 4.320771 24 C 2.460633 6.875637 8.792425 5.387740 5.527063 25 C 6.532788 1.321996 1.355529 12.113451 4.072704 26 C 3.739849 8.073605 9.903229 4.831538 6.815549 27 C 2.842074 6.699840 8.797546 4.832293 5.589353 28 C 4.878059 8.966196 10.884475 3.509093 7.921496 29 C 4.226368 7.747326 9.885613 3.508811 6.890420 30 C 5.071045 8.819338 10.875514 2.595989 7.952711 31 C 6.474993 9.978966 12.060902 1.158047 9.282900 32 H 3.328711 4.933699 5.913549 10.941320 2.140811 33 H 3.035554 2.721109 4.204849 9.490035 2.159684 34 H 3.997283 3.302533 3.914456 11.068187 2.200610 35 H 2.751942 5.337229 7.093676 9.272365 2.809935 36 H 4.032511 5.492109 6.787154 11.025443 2.769146 37 H 3.215177 6.409171 7.848747 10.085271 3.494352 38 H 3.798426 2.055015 4.152596 9.742268 1.936750 39 H 5.212525 3.575990 4.907050 11.446033 2.725052 40 H 7.583228 5.776676 5.184915 15.052245 4.715167 41 H 7.523282 5.202278 5.604324 13.909076 4.717950 42 H 6.401569 3.226319 2.155171 13.074821 3.916615 43 H 3.358696 7.324092 8.676476 7.724950 5.770662 44 H 7.265910 2.101911 2.150991 12.362594 4.910843 45 H 4.092485 8.464461 10.136202 5.635982 7.100402 46 H 2.469778 5.934648 8.094256 5.651522 4.806263 47 H 5.842814 9.923090 11.779232 3.488884 8.902565 48 H 4.861660 7.895862 10.097032 3.487790 7.224938 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840834 4.494067 17 C 3.548587 3.660852 1.395490 3.583349 4.888748 18 C 3.670975 4.425053 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854237 5.829409 20 C 4.723096 4.816309 2.436798 4.643023 6.144930 21 C 4.797914 2.527942 3.431169 6.002953 5.393953 22 C 3.914108 4.506138 6.162236 4.777043 2.434727 23 C 5.056846 5.074201 2.788950 5.161955 6.512713 24 C 4.940059 5.572651 7.019695 5.312340 3.585327 25 C 5.598240 3.473855 4.010416 6.515955 6.180185 26 C 6.159285 6.718080 8.317132 6.569288 4.720258 27 C 5.225253 5.824659 7.024804 5.364701 4.127751 28 C 7.354405 7.857641 9.422494 7.643531 5.971437 29 C 6.588634 7.106385 8.299041 6.631731 5.513395 30 C 7.537524 8.025844 9.413642 7.669413 6.301427 31 C 8.921442 9.363815 10.722225 8.981418 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117173 33 H 2.859295 1.092727 3.455213 4.189733 2.642437 34 H 2.721663 1.089878 2.897595 4.203661 3.033419 35 H 2.160560 4.172268 3.510027 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766343 3.750259 39 H 3.735101 3.917190 2.133568 3.577496 4.908419 40 H 5.159418 5.044436 3.426072 5.645912 6.479875 41 H 5.604074 5.735671 3.423559 5.339432 6.999092 42 H 4.942017 2.860816 3.752147 6.229893 5.528747 43 H 4.948869 5.363849 7.158920 5.825760 3.494292 44 H 6.457708 4.456949 4.797637 7.243133 7.037786 45 H 6.334156 6.888201 8.583658 6.863349 4.839139 46 H 4.580913 5.215587 6.173627 4.623138 3.728002 47 H 8.291588 8.765680 10.410317 8.612295 6.866424 48 H 7.060387 7.543516 8.550315 6.972356 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767529 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402156 4.185296 6.869989 4.129254 4.805081 22 C 6.652195 7.247105 1.368375 8.007811 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910921 7.745816 1.475049 9.258178 9.116980 25 C 4.534316 4.153489 7.384579 5.130854 4.785856 26 C 9.125834 9.106624 2.508050 10.487312 10.473697 27 C 8.099313 7.516239 2.484395 9.395446 8.888560 28 C 10.321827 10.101034 3.778909 11.674714 11.479467 29 C 9.422808 8.687777 3.763815 10.700584 10.047394 30 C 10.454169 9.913478 4.266661 11.770939 11.286172 31 C 11.808168 11.139185 5.704587 13.109486 12.500504 32 H 2.765963 3.846646 4.315004 3.985915 4.811551 33 H 4.123121 4.471001 3.659849 5.449165 5.722602 34 H 2.942018 4.210123 4.680884 4.229875 5.209930 35 H 4.551449 3.774434 4.071500 5.567603 4.933473 36 H 3.381188 2.958791 5.335362 4.156256 3.803235 37 H 4.574385 4.589652 4.290036 5.532068 5.540543 38 H 3.962680 2.851452 4.917953 5.012591 4.165490 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335582 4.693700 7.095109 3.997585 5.204943 43 H 7.567750 8.282185 2.213693 8.914859 9.544959 44 H 5.408563 4.672784 8.125194 5.877513 5.188413 45 H 9.249265 9.498278 2.735437 10.614103 10.840238 46 H 7.330635 6.551151 2.673433 8.581842 7.912473 47 H 11.257849 11.134438 4.655182 12.619677 12.511561 48 H 9.761995 8.771661 4.633878 10.984084 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837812 0.000000 23 C 4.756560 8.826138 0.000000 24 C 7.934557 2.536669 9.768390 0.000000 25 C 2.091530 7.702337 5.217801 8.162959 0.000000 26 C 9.018415 3.022559 11.072188 1.401369 9.328415 27 C 8.100261 3.766761 9.714148 1.400860 7.980572 28 C 10.094736 4.404358 12.174969 2.421965 10.202575 29 C 9.281069 4.948089 10.948982 2.422034 8.982008 30 C 10.212492 5.203009 12.118535 2.791751 10.044349 31 C 11.474838 6.616757 13.395559 4.229693 11.163306 32 H 4.769752 4.230482 4.838646 5.697222 5.924841 33 H 3.245722 3.817288 6.102043 4.692541 3.888683 34 H 2.642745 4.444868 5.188090 5.972078 4.134697 35 H 6.321338 4.870027 5.694112 4.863491 6.510869 36 H 5.984520 5.798457 4.302510 6.375357 6.461747 37 H 6.875139 4.677801 5.930647 5.330817 7.535791 38 H 3.770864 5.622298 5.056985 5.623109 3.250998 39 H 4.680505 7.217185 3.372257 7.354252 4.238036 40 H 4.581418 8.524503 2.163060 9.986849 5.829518 41 H 5.641856 9.388827 2.141541 9.781193 5.300080 42 H 1.081185 6.861985 4.882257 8.273761 3.152447 43 H 7.557578 1.079923 9.796758 2.941683 8.488382 44 H 3.135873 8.551686 5.751255 8.775017 1.080506 45 H 9.163015 2.726937 11.317274 2.161998 9.694926 46 H 7.454881 4.031104 8.803340 2.146696 7.218813 47 H 10.969198 5.068158 13.169613 3.406309 11.139354 48 H 9.610231 5.890338 11.100749 3.406711 9.086166 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805504 6.152557 8.075684 7.531574 8.391765 33 H 5.792731 4.971640 6.892165 6.215959 7.073030 34 H 7.002954 6.439666 8.235333 7.760942 8.568218 35 H 6.183860 4.662498 7.124305 5.845849 6.978326 36 H 7.651077 6.349453 8.708736 7.584994 8.678831 37 H 6.461434 5.534664 7.555071 6.775403 7.690725 38 H 6.962031 5.267228 7.824822 6.357184 7.560726 39 H 8.745058 6.945558 9.631538 8.025166 9.310942 40 H 11.157771 10.230828 12.393538 11.562801 12.578039 41 H 11.162450 9.422363 12.094518 10.502155 11.793644 42 H 9.287858 8.600824 10.443795 9.836321 10.691862 43 H 2.916095 4.304243 4.246768 5.302415 5.276887 44 H 9.947189 8.448635 10.720535 9.341120 10.442376 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398658 3.329166 0.000000 34 H 9.946909 2.562139 1.782539 0.000000 35 H 8.226910 3.061649 4.269607 4.699687 0.000000 36 H 9.963404 2.502391 4.747983 4.521844 1.777480 37 H 9.003327 2.488095 4.909166 4.831489 1.774752 38 H 8.741201 4.038719 2.568015 3.507107 3.450681 39 H 10.467933 4.301058 4.513787 4.670730 3.444615 40 H 13.943079 4.520720 6.127512 4.696260 6.453734 41 H 12.943858 5.785752 6.577199 6.217359 5.484676 42 H 12.000905 4.678425 3.636454 2.534656 6.707182 43 H 6.618951 5.166568 4.632187 5.206708 5.932625 44 H 11.473223 6.864982 4.778306 5.186492 7.124820 45 H 4.587350 6.825793 5.997216 7.006976 6.639273 46 H 4.600700 5.592632 4.468060 5.939783 3.822132 47 H 2.674357 8.951047 7.786866 9.075406 8.139021 48 H 2.673183 8.068006 6.701616 8.300819 6.074243 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801231 0.000000 39 H 3.095566 4.632685 2.389881 0.000000 40 H 4.975493 6.200922 5.988353 4.955792 0.000000 41 H 4.460486 6.230146 4.724755 2.501792 4.297665 42 H 6.205224 6.991482 4.582164 5.346232 4.212523 43 H 6.842707 5.654934 6.600627 8.272144 9.365416 44 H 7.148527 8.296893 3.768045 4.598900 6.604831 45 H 7.950802 6.661139 7.482103 9.248872 11.196747 46 H 5.533387 4.945371 4.345931 5.923669 9.468850 47 H 9.689008 8.460582 8.859090 10.691143 13.301384 48 H 7.840493 7.199148 6.449683 8.003788 11.902851 41 42 43 44 45 41 H 0.000000 42 H 6.127876 0.000000 43 H 10.431209 7.513235 0.000000 44 H 5.502918 4.168881 9.341042 0.000000 45 H 11.600607 9.310705 2.267069 10.393006 0.000000 46 H 8.400485 8.022783 4.774066 7.655259 4.295411 47 H 13.147651 11.271470 4.702737 11.667814 2.461254 48 H 10.446535 10.255984 6.322289 9.330776 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612839849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3041 1998. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3373 2812. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000752 -0.000003033 -0.000001967 2 9 0.000000509 -0.000002421 -0.000000111 3 9 -0.000000305 0.000001283 0.000000626 4 8 -0.000000329 0.000001377 0.000000688 5 7 -0.000000059 -0.000001197 0.000003328 6 7 -0.000000132 -0.000000181 -0.000001533 7 7 -0.000000198 0.000000215 0.000003844 8 7 -0.000000038 -0.000001465 0.000005271 9 7 -0.000000573 0.000002728 -0.000001065 10 6 -0.000000006 -0.000000025 0.000000242 11 6 0.000000181 -0.000000433 -0.000001534 12 6 0.000000241 -0.000001459 0.000001459 13 6 -0.000000097 0.000000360 0.000000362 14 6 -0.000000037 0.000001033 -0.000002751 15 6 0.000000574 -0.000001124 -0.000001809 16 6 0.000000164 -0.000000861 0.000000092 17 6 -0.000000412 0.000001922 0.000000692 18 6 0.000000131 -0.000001107 -0.000001776 19 6 0.000000101 -0.000000605 0.000000234 20 6 -0.000000500 0.000002263 0.000000751 21 6 0.000000146 -0.000001878 0.000003850 22 6 0.000000685 -0.000002912 -0.000001728 23 6 -0.000000238 0.000000975 0.000000565 24 6 0.000000276 -0.000000285 -0.000001574 25 6 -0.000000446 0.000000298 0.000005361 26 6 0.000000524 -0.000001162 -0.000001930 27 6 -0.000000201 0.000001406 -0.000001225 28 6 0.000000169 -0.000000358 -0.000001946 29 6 -0.000000284 0.000002141 -0.000000890 30 6 -0.000000253 0.000001260 -0.000001305 31 6 -0.000000276 0.000002116 -0.000001244 32 1 0.000000406 -0.000001425 -0.000001924 33 1 0.000000203 -0.000001426 0.000001594 34 1 0.000000462 -0.000002577 0.000001022 35 1 -0.000000271 0.000001997 -0.000002388 36 1 -0.000000129 0.000001474 -0.000002698 37 1 0.000000111 0.000000666 -0.000004030 38 1 -0.000000433 0.000001550 0.000001874 39 1 -0.000000645 0.000002905 0.000000826 40 1 0.000000324 -0.000001597 0.000000065 41 1 -0.000000774 0.000003484 0.000000986 42 1 0.000000455 -0.000003130 0.000003387 43 1 0.000000916 -0.000003748 -0.000002050 44 1 -0.000000576 0.000001022 0.000006214 45 1 0.000000613 -0.000002411 -0.000002432 46 1 -0.000000386 0.000001967 -0.000000728 47 1 0.000000325 -0.000001013 -0.000002198 48 1 -0.000000669 0.000003391 -0.000000496 ------------------------------------------------------------------- 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 0.000000224 RMS 0.000000052 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= -5.46D-12 DEPred=-7.47D-12 R= 7.31D-01 Trust test= 7.31D-01 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00134 0.00250 0.00335 0.00490 0.00572 Eigenvalues --- 0.00846 0.00956 0.01263 0.01428 0.01497 Eigenvalues --- 0.01552 0.01829 0.01952 0.02088 0.02105 Eigenvalues --- 0.02149 0.02153 0.02186 0.02188 0.02193 Eigenvalues --- 0.02201 0.02208 0.02213 0.02219 0.02238 Eigenvalues --- 0.02271 0.02276 0.02282 0.02308 0.02452 Eigenvalues --- 0.02503 0.02522 0.02740 0.02856 0.04052 Eigenvalues --- 0.04886 0.05143 0.05344 0.05636 0.05685 Eigenvalues --- 0.05719 0.05844 0.06691 0.06919 0.07106 Eigenvalues --- 0.07788 0.08434 0.08728 0.09232 0.12430 Eigenvalues --- 0.14023 0.14974 0.15682 0.15952 0.15987 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16009 Eigenvalues --- 0.16042 0.16052 0.16093 0.16265 0.17274 Eigenvalues --- 0.17506 0.19734 0.20531 0.20771 0.22101 Eigenvalues --- 0.22457 0.22750 0.23207 0.23774 0.24078 Eigenvalues --- 0.24233 0.24521 0.24896 0.24975 0.25012 Eigenvalues --- 0.25396 0.25908 0.25975 0.26946 0.27785 Eigenvalues --- 0.28328 0.29063 0.29793 0.31023 0.31599 Eigenvalues --- 0.32619 0.33692 0.33988 0.34100 0.34557 Eigenvalues --- 0.34570 0.34635 0.34872 0.34953 0.35182 Eigenvalues --- 0.35474 0.35498 0.35541 0.35616 0.35654 Eigenvalues --- 0.35666 0.35736 0.35907 0.36155 0.36397 Eigenvalues --- 0.37225 0.40076 0.40584 0.42000 0.42446 Eigenvalues --- 0.42912 0.43404 0.44251 0.45964 0.46033 Eigenvalues --- 0.46660 0.46861 0.47300 0.47496 0.47668 Eigenvalues --- 0.48028 0.49247 0.49492 0.50210 0.52544 Eigenvalues --- 0.52890 0.53285 0.54982 0.56609 0.60410 Eigenvalues --- 0.63792 0.65808 1.29947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.44215121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47853 0.52147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 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 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 -0.00000 0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 -0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 0.00000 1.94104 A16 1.94881 0.00000 -0.00000 0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 -0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 -0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 0.00000 0.00000 2.12738 A43 2.06345 0.00000 0.00000 -0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 0.00000 0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 -0.00000 -0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 0.00000 -0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 -0.00000 0.00000 0.00000 2.06687 A52 2.12465 0.00000 -0.00000 0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 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0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 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 0.000015 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.501771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550571 2.613071 2 9 0 -3.555507 -0.924484 1.740378 3 9 0 -6.938737 -0.986768 -1.491328 4 8 0 -0.783482 0.306928 -1.221746 5 7 0 -2.203937 2.004668 0.784547 6 7 0 1.569242 -1.036891 0.238655 7 7 0 -1.994783 2.742636 -0.325234 8 7 0 -3.829914 3.466264 0.764785 9 7 0 8.696927 0.780194 -1.731237 10 6 0 -1.506683 -0.179445 -0.116630 11 6 0 -0.867547 -1.537791 0.291045 12 6 0 -1.387867 0.834097 1.047017 13 6 0 -2.976268 -0.397501 -0.489791 14 6 0 -0.783498 -2.491116 -0.903663 15 6 0 0.498765 -1.349440 0.899634 16 6 0 -3.934638 -0.764440 0.453135 17 6 0 -3.420280 -0.237479 -1.803047 18 6 0 2.669161 -0.932608 1.066611 19 6 0 -5.270055 -0.968564 0.152861 20 6 0 -4.752033 -0.433278 -2.158131 21 6 0 -3.306796 2.438561 1.412943 22 6 0 2.416286 -1.173661 2.389638 23 6 0 -5.651810 -0.795553 -1.168960 24 6 0 3.973952 -0.574158 0.479412 25 6 0 -2.993636 3.608026 -0.292572 26 6 0 5.158131 -0.666418 1.223081 27 6 0 4.034347 -0.132013 -0.848470 28 6 0 6.375399 -0.316939 0.660528 29 6 0 5.247166 0.218475 -1.422404 30 6 0 6.421051 0.127681 -0.666449 31 6 0 7.681719 0.489107 -1.256166 32 1 0 -1.519437 -1.969351 1.057741 33 1 0 -0.343558 1.144352 1.131945 34 1 0 -1.718978 0.407374 1.993645 35 1 0 -0.125218 -2.073272 -1.666052 36 1 0 -1.773573 -2.651023 -1.336564 37 1 0 -0.383525 -3.455337 -0.583040 38 1 0 -1.026596 1.241768 -1.341650 39 1 0 -2.695067 0.039471 -2.559113 40 1 0 -5.980302 -1.249129 0.920344 41 1 0 -5.093597 -0.310071 -3.178662 42 1 0 -3.674873 1.985498 2.323006 43 1 0 3.095592 -1.143325 3.228599 44 1 0 -3.115177 4.364802 -1.054156 45 1 0 5.135392 -1.024948 2.246353 46 1 0 3.117496 -0.064798 -1.421992 47 1 0 7.289598 -0.391534 1.238408 48 1 0 5.290836 0.562818 -2.449544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445129 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531228 4.239656 6.295513 0.000000 5 N 4.975519 3.364563 6.045380 2.987512 0.000000 6 N 2.561245 5.341429 8.682226 3.077975 4.877085 7 N 5.885797 4.488918 6.301659 2.864203 1.349058 8 N 7.045066 4.506190 5.880844 4.817516 2.186425 9 N 9.345236 12.848353 15.737017 9.505878 11.254215 10 C 3.802585 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569810 2.876112 6.369529 2.406341 1.450895 13 C 4.990134 2.363660 4.129343 2.416668 2.826808 14 C 3.953226 4.138759 6.363598 2.816065 5.007971 15 C 1.744557 4.162278 7.820784 2.981269 4.309047 16 C 5.225262 1.351425 3.585384 3.725968 3.282243 17 C 6.219615 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261032 9.942720 4.323629 5.696862 19 C 6.536648 2.337056 2.342687 4.862691 4.317432 20 C 7.373753 4.107473 2.352159 4.144167 4.593009 21 C 5.820253 3.388088 5.775696 4.225229 1.341433 22 C 1.715280 6.012149 10.129821 5.047053 5.833057 23 C 7.480532 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642350 11.096884 5.128687 6.701475 25 C 7.009137 4.999222 6.173570 4.079877 2.086759 26 C 4.698481 8.732794 12.401808 6.498257 7.843919 27 C 4.972886 8.058289 11.025082 4.852162 6.793257 28 C 6.073749 10.007901 13.503532 7.428442 8.888771 29 C 6.290308 9.423195 12.245554 6.034634 7.973711 30 C 6.755954 10.316569 13.431543 7.228124 8.945328 31 C 8.189650 11.715492 14.696640 8.467231 10.207234 32 H 2.789399 2.388163 6.068940 3.304412 4.041782 33 H 3.266433 3.868707 7.410777 2.536666 2.078904 34 H 3.217487 2.282724 6.429195 3.350222 2.061178 35 H 4.400458 4.968940 6.901816 2.509197 5.191927 36 H 4.818613 3.952696 5.428869 3.121368 5.134178 37 H 3.891805 4.675999 7.063258 3.836997 5.915729 38 H 5.159598 4.537283 6.319983 0.973348 2.547324 39 H 6.418941 4.489454 4.494670 2.348243 3.909382 40 H 6.954116 2.580209 2.608369 5.832392 4.986639 41 H 8.326055 5.190393 2.590282 4.773604 5.423575 42 H 5.677809 2.970134 5.834065 4.872680 2.128585 43 H 2.451422 6.819077 11.090085 6.079147 6.630857 44 H 7.964987 5.998321 6.591663 4.683079 3.127525 45 H 4.424148 8.706196 12.639474 6.988181 8.073488 46 H 4.904783 7.434287 10.098646 3.923762 6.121205 47 H 6.774657 10.869790 14.500044 8.468461 9.801785 48 H 7.116451 9.900773 12.364540 6.202443 8.289143 6 7 8 9 10 6 N 0.000000 7 N 5.225425 0.000000 8 N 7.050256 2.253771 0.000000 9 N 7.614865 10.960871 13.052465 0.000000 10 C 3.212904 2.969901 4.411971 10.375043 0.000000 11 C 2.488290 4.469062 5.834433 10.046982 1.555569 12 C 3.591454 2.427744 3.601604 10.460625 1.547727 13 C 4.647699 3.294063 4.151066 11.797950 1.531821 14 C 2.992498 5.403143 6.895995 10.063041 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514791 4.082705 4.243460 12.911770 2.561604 17 C 5.450040 3.618986 4.525403 12.160079 2.551318 18 C 1.380655 6.098937 7.853607 6.862625 4.405109 19 C 6.840176 4.972825 4.702782 14.201569 3.854647 20 C 6.787301 4.587851 4.959856 13.510340 3.842455 21 C 6.101923 2.198886 1.322851 12.519002 3.526181 22 C 2.315797 6.493492 7.948840 7.761805 4.760202 23 C 7.360924 5.157955 5.022127 14.445947 4.320771 24 C 2.460633 6.875636 8.792427 5.387739 5.527063 25 C 6.532787 1.321996 1.355529 12.113450 4.072704 26 C 3.739849 8.073606 9.903234 4.831538 6.815549 27 C 2.842074 6.699835 8.797544 4.832293 5.589351 28 C 4.878059 8.966196 10.884480 3.509093 7.921496 29 C 4.226368 7.747322 9.885611 3.508811 6.890418 30 C 5.071045 8.819336 10.875516 2.595989 7.952710 31 C 6.474993 9.978963 12.060903 1.158047 9.282900 32 H 3.328711 4.933700 5.913547 10.941320 2.140811 33 H 3.035555 2.721108 4.204850 9.490036 2.159684 34 H 3.997284 3.302533 3.914456 11.068190 2.200610 35 H 2.751942 5.337231 7.093673 9.272365 2.809935 36 H 4.032511 5.492111 6.787151 11.025442 2.769146 37 H 3.215177 6.409173 7.848745 10.085271 3.494352 38 H 3.798423 2.055017 4.152595 9.742265 1.936750 39 H 5.212523 3.575992 4.907045 11.446029 2.725052 40 H 7.583228 5.776678 5.184911 15.052245 4.715167 41 H 7.523280 5.202280 5.604317 13.909071 4.717950 42 H 6.401570 3.226319 2.155170 13.074826 3.916612 43 H 3.358697 7.324093 8.676481 7.724950 5.770664 44 H 7.265908 2.101911 2.150991 12.362591 4.910843 45 H 4.092484 8.464464 10.136210 5.635982 7.100404 46 H 2.469778 5.934641 8.094251 5.651522 4.806261 47 H 5.842814 9.923091 11.779239 3.488884 8.902566 48 H 4.861661 7.895856 10.097028 3.487790 7.224936 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840832 4.494068 17 C 3.548587 3.660852 1.395490 3.583349 4.888747 18 C 3.670974 4.425055 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854236 5.829410 20 C 4.723096 4.816308 2.436798 4.643023 6.144930 21 C 4.797912 2.527942 3.431165 6.002950 5.393953 22 C 3.914108 4.506141 6.162237 4.777042 2.434727 23 C 5.056846 5.074201 2.788950 5.161955 6.512714 24 C 4.940059 5.572653 7.019694 5.312339 3.585327 25 C 5.598240 3.473855 4.010416 6.515955 6.180185 26 C 6.159285 6.718083 8.317132 6.569286 4.720258 27 C 5.225253 5.824658 7.024802 5.364703 4.127751 28 C 7.354405 7.857644 9.422494 7.643530 5.971437 29 C 6.588634 7.106384 8.299039 6.631733 5.513395 30 C 7.537524 8.025846 9.413640 7.669413 6.301427 31 C 8.921442 9.363816 10.722223 8.981418 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721663 1.089878 2.897595 4.203660 3.033420 35 H 2.160560 4.172268 3.510026 1.090488 2.737888 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685905 3.766344 3.750258 39 H 3.735101 3.917190 2.133568 3.577496 4.908418 40 H 5.159418 5.044436 3.426072 5.645910 6.479876 41 H 5.604075 5.735670 3.423559 5.339432 6.999092 42 H 4.942014 2.860816 3.752141 6.229889 5.528748 43 H 4.948869 5.363852 7.158922 5.825760 3.494292 44 H 6.457709 4.456949 4.797637 7.243133 7.037786 45 H 6.334156 6.888206 8.583659 6.863346 4.839139 46 H 4.580914 5.215584 6.173625 4.623141 3.728003 47 H 8.291588 8.765684 10.410318 8.612293 6.866424 48 H 7.060387 7.543514 8.550312 6.972359 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402152 4.185291 6.869992 4.129249 4.805075 22 C 6.652197 7.247105 1.368375 8.007813 8.521453 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910922 7.745814 1.475049 9.258178 9.116979 25 C 4.534316 4.153488 7.384579 5.130854 4.785855 26 C 9.125835 9.106623 2.508050 10.487313 10.473696 27 C 8.099312 7.516236 2.484396 9.395445 8.888557 28 C 10.321828 10.101032 3.778909 11.674714 11.479466 29 C 9.422807 8.687773 3.763815 10.700583 10.047391 30 C 10.454169 9.913476 4.266661 11.770939 11.286169 31 C 11.808168 11.139182 5.704587 13.109486 12.500501 32 H 2.765964 3.846647 4.315004 3.985916 4.811553 33 H 4.123121 4.471001 3.659850 5.449165 5.722602 34 H 2.942018 4.210123 4.680887 4.229875 5.209930 35 H 4.551448 3.774432 4.071500 5.567601 4.933472 36 H 3.381186 2.958792 5.335361 4.156254 3.803235 37 H 4.574384 4.589652 4.290035 5.532067 5.540543 38 H 3.962680 2.851453 4.917951 5.012592 4.165490 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335574 4.693693 7.095113 3.997576 5.204934 43 H 7.567753 8.282186 2.213693 8.914862 9.544960 44 H 5.408564 4.672784 8.125193 5.877515 5.188413 45 H 9.249267 9.498278 2.735437 10.614106 10.840237 46 H 7.330634 6.551147 2.673433 8.581839 7.912469 47 H 11.257850 11.134436 4.655182 12.619678 12.511559 48 H 9.761994 8.771657 4.633878 10.984082 10.096353 21 22 23 24 25 21 C 0.000000 22 C 6.837817 0.000000 23 C 4.756554 8.826140 0.000000 24 C 7.934560 2.536669 9.768389 0.000000 25 C 2.091530 7.702339 5.217801 8.162959 0.000000 26 C 9.018422 3.022560 11.072188 1.401369 9.328418 27 C 8.100260 3.766761 9.714146 1.400860 7.980568 28 C 10.094742 4.404358 12.174968 2.421965 10.202577 29 C 9.281069 4.948089 10.948980 2.422034 8.982004 30 C 10.212494 5.203009 12.118533 2.791751 10.044348 31 C 11.474841 6.616757 13.395556 4.229693 11.163305 32 H 4.769749 4.230482 4.838647 5.697222 5.924841 33 H 3.245723 3.817291 6.102043 4.692543 3.888682 34 H 2.642746 4.444871 5.188089 5.972081 4.134697 35 H 6.321336 4.870026 5.694110 4.863491 6.510869 36 H 5.984516 5.798456 4.302509 6.375357 6.461747 37 H 6.875136 4.677799 5.930647 5.330817 7.535791 38 H 3.770863 5.622298 5.056985 5.623106 3.250998 39 H 4.680500 7.217185 3.372257 7.354250 4.238035 40 H 4.581413 8.524506 2.163060 9.986850 5.829518 41 H 5.641850 9.388828 2.141541 9.781190 5.300078 42 H 1.081185 6.861992 4.882248 8.273766 3.152447 43 H 7.557585 1.079923 9.796760 2.941683 8.488385 44 H 3.135873 8.551687 5.751256 8.775016 1.080506 45 H 9.163024 2.726938 11.317275 2.161998 9.694931 46 H 7.454877 4.031103 8.803337 2.146696 7.218806 47 H 10.969206 5.068159 13.169613 3.406309 11.139358 48 H 9.610228 5.890338 11.100746 3.406711 9.086159 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805504 6.152557 8.075684 7.531574 8.391765 33 H 5.792735 4.971640 6.892169 6.215959 7.073032 34 H 7.002958 6.439666 8.235337 7.760943 8.568220 35 H 6.183858 4.662499 7.124303 5.845851 6.978326 36 H 7.651076 6.349455 8.708735 7.584996 8.678831 37 H 6.461432 5.534666 7.555069 6.775405 7.690725 38 H 6.962030 5.267223 7.824820 6.357180 7.560723 39 H 8.745056 6.945554 9.631536 8.025162 9.310939 40 H 11.157772 10.230827 12.393540 11.562801 12.578039 41 H 11.162448 9.422359 12.094515 10.502151 11.793641 42 H 9.287866 8.600825 10.443803 9.836323 10.691866 43 H 2.916095 4.304243 4.246768 5.302415 5.276887 44 H 9.947191 8.448630 10.720535 9.341114 10.442373 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398660 3.329165 0.000000 34 H 9.946912 2.562138 1.782539 0.000000 35 H 8.226910 3.061649 4.269609 4.699687 0.000000 36 H 9.963404 2.502391 4.747984 4.521843 1.777480 37 H 9.003327 2.488095 4.909166 4.831488 1.774752 38 H 8.741198 4.038719 2.568015 3.507107 3.450682 39 H 10.467929 4.301059 4.513787 4.670730 3.444614 40 H 13.943079 4.520721 6.127512 4.696260 6.453732 41 H 12.943854 5.785754 6.577199 6.217358 5.484675 42 H 12.000910 4.678421 3.636456 2.534656 6.707179 43 H 6.618951 5.166569 4.632189 5.206713 5.932624 44 H 11.473220 6.864982 4.778306 5.186492 7.124820 45 H 4.587350 6.825793 5.997221 7.006982 6.639271 46 H 4.600700 5.592633 4.468057 5.939781 3.822136 47 H 2.674357 8.951047 7.786871 9.075411 8.139018 48 H 2.673183 8.068007 6.701614 8.300818 6.074246 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963814 4.801232 0.000000 39 H 3.095567 4.632686 2.389882 0.000000 40 H 4.975491 6.200921 5.988354 4.955792 0.000000 41 H 4.460487 6.230147 4.724756 2.501792 4.297665 42 H 6.205218 6.991478 4.582162 5.346225 4.212514 43 H 6.842707 5.654932 6.600627 8.272144 9.365420 44 H 7.148528 8.296894 3.768045 4.598899 6.604832 45 H 7.950800 6.661135 7.482103 9.248870 11.196750 46 H 5.533390 4.945376 4.345925 5.923665 9.468849 47 H 9.689006 8.460579 8.859089 10.691140 13.301386 48 H 7.840495 7.199152 6.449677 8.003783 11.902850 41 42 43 44 45 41 H 0.000000 42 H 6.127868 0.000000 43 H 10.431209 7.513244 0.000000 44 H 5.502918 4.168881 9.341044 0.000000 45 H 11.600606 9.310716 2.267070 10.393010 0.000000 46 H 8.400481 8.022780 4.774066 7.655251 4.295411 47 H 13.147649 11.271480 4.702738 11.667816 2.461254 48 H 10.446530 10.255983 6.322289 9.330768 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6613266696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2631 2174. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000730 -0.000003113 -0.000001978 2 9 0.000000499 -0.000002420 -0.000000146 3 9 -0.000000305 0.000001276 0.000000625 4 8 -0.000000334 0.000001435 0.000000666 5 7 0.000000061 -0.000001134 0.000003038 6 7 0.000000232 -0.000000150 -0.000001530 7 7 -0.000000363 0.000000157 0.000003940 8 7 -0.000000123 -0.000001180 0.000005278 9 7 -0.000000432 0.000002768 -0.000001128 10 6 -0.000000010 -0.000000003 0.000000280 11 6 0.000000159 -0.000000420 -0.000001571 12 6 0.000000186 -0.000001401 0.000001487 13 6 -0.000000104 0.000000349 0.000000370 14 6 -0.000000047 0.000001007 -0.000002748 15 6 0.000000266 -0.000001168 -0.000001637 16 6 0.000000185 -0.000000875 0.000000161 17 6 -0.000000441 0.000001930 0.000000661 18 6 0.000000407 -0.000001103 -0.000001660 19 6 0.000000098 -0.000000608 0.000000225 20 6 -0.000000503 0.000002263 0.000000757 21 6 0.000000246 -0.000002020 0.000003955 22 6 0.000000698 -0.000002784 -0.000002025 23 6 -0.000000220 0.000000986 0.000000542 24 6 0.000000122 -0.000000310 -0.000001583 25 6 -0.000000278 0.000000106 0.000005294 26 6 0.000000320 -0.000001112 -0.000001999 27 6 -0.000000201 0.000001290 -0.000001036 28 6 0.000000196 -0.000000301 -0.000001922 29 6 -0.000000316 0.000002079 -0.000000908 30 6 -0.000000098 0.000001302 -0.000001375 31 6 -0.000000535 0.000002040 -0.000001129 32 1 0.000000406 -0.000001423 -0.000001928 33 1 0.000000186 -0.000001432 0.000001589 34 1 0.000000468 -0.000002602 0.000001036 35 1 -0.000000254 0.000002014 -0.000002408 36 1 -0.000000136 0.000001476 -0.000002696 37 1 0.000000118 0.000000661 -0.000004027 38 1 -0.000000427 0.000001534 0.000001885 39 1 -0.000000645 0.000002904 0.000000823 40 1 0.000000324 -0.000001601 0.000000071 41 1 -0.000000769 0.000003483 0.000000998 42 1 0.000000413 -0.000003146 0.000003485 43 1 0.000000885 -0.000003736 -0.000002079 44 1 -0.000000602 0.000001033 0.000006218 45 1 0.000000627 -0.000002366 -0.000002413 46 1 -0.000000347 0.000001934 -0.000000754 47 1 0.000000322 -0.000000971 -0.000002175 48 1 -0.000000663 0.000003353 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000041 Search for a local minimum. Step number 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= 2.68D-11 DEPred=-4.50D-12 R=-5.96D+00 Trust test=-5.96D+00 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00113 0.00259 0.00352 0.00463 0.00553 Eigenvalues --- 0.00831 0.00956 0.01307 0.01431 0.01489 Eigenvalues --- 0.01550 0.01828 0.01946 0.02088 0.02105 Eigenvalues --- 0.02149 0.02152 0.02186 0.02188 0.02194 Eigenvalues --- 0.02201 0.02207 0.02213 0.02219 0.02238 Eigenvalues --- 0.02271 0.02276 0.02282 0.02308 0.02468 Eigenvalues --- 0.02480 0.02514 0.02714 0.02844 0.04057 Eigenvalues --- 0.04879 0.05101 0.05346 0.05637 0.05676 Eigenvalues --- 0.05720 0.05818 0.06712 0.07005 0.07080 Eigenvalues --- 0.07807 0.08489 0.08672 0.09226 0.12402 Eigenvalues --- 0.14018 0.14848 0.15466 0.15961 0.15986 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16009 Eigenvalues --- 0.16036 0.16041 0.16094 0.16279 0.17243 Eigenvalues --- 0.17622 0.19787 0.20296 0.20442 0.22105 Eigenvalues --- 0.22457 0.22751 0.23186 0.23774 0.24085 Eigenvalues --- 0.24242 0.24557 0.24905 0.24969 0.25016 Eigenvalues --- 0.25434 0.25927 0.25996 0.27036 0.27806 Eigenvalues --- 0.28261 0.29025 0.29780 0.30971 0.31600 Eigenvalues --- 0.32575 0.33617 0.33980 0.34109 0.34560 Eigenvalues --- 0.34568 0.34634 0.34861 0.34948 0.35240 Eigenvalues --- 0.35474 0.35497 0.35542 0.35630 0.35648 Eigenvalues --- 0.35670 0.35755 0.35913 0.36152 0.36396 Eigenvalues --- 0.37336 0.40040 0.40815 0.42012 0.42430 Eigenvalues --- 0.42848 0.43355 0.44270 0.46042 0.46092 Eigenvalues --- 0.46622 0.46793 0.47357 0.47513 0.47670 Eigenvalues --- 0.48044 0.49444 0.49521 0.50376 0.52424 Eigenvalues --- 0.52888 0.53316 0.55004 0.56587 0.60374 Eigenvalues --- 0.63645 0.65849 1.29842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.59863447D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55250 0.44750 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 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 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.543713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550571 2.613070 2 9 0 -3.555506 -0.924482 1.740379 3 9 0 -6.938739 -0.986767 -1.491323 4 8 0 -0.783483 0.306926 -1.221750 5 7 0 -2.203935 2.004667 0.784545 6 7 0 1.569241 -1.036892 0.238653 7 7 0 -1.994785 2.742634 -0.325238 8 7 0 -3.829909 3.466267 0.764789 9 7 0 8.696928 0.780196 -1.731233 10 6 0 -1.506683 -0.179446 -0.116632 11 6 0 -0.867548 -1.537792 0.291042 12 6 0 -1.387865 0.834096 1.047014 13 6 0 -2.976268 -0.397501 -0.489792 14 6 0 -0.783498 -2.491117 -0.903667 15 6 0 0.498764 -1.349441 0.899631 16 6 0 -3.934638 -0.764440 0.453136 17 6 0 -3.420282 -0.237480 -1.803047 18 6 0 2.669160 -0.932609 1.066611 19 6 0 -5.270056 -0.968563 0.152863 20 6 0 -4.752036 -0.433279 -2.158130 21 6 0 -3.306790 2.438564 1.412947 22 6 0 2.416284 -1.173661 2.389637 23 6 0 -5.651811 -0.795552 -1.168957 24 6 0 3.973951 -0.574158 0.479412 25 6 0 -2.993636 3.608026 -0.292571 26 6 0 5.158130 -0.666415 1.223083 27 6 0 4.034347 -0.132015 -0.848470 28 6 0 6.375398 -0.316936 0.660531 29 6 0 5.247167 0.218474 -1.422403 30 6 0 6.421051 0.127683 -0.666446 31 6 0 7.681719 0.489109 -1.256163 32 1 0 -1.519437 -1.969352 1.057738 33 1 0 -0.343556 1.144350 1.131940 34 1 0 -1.718974 0.407373 1.993643 35 1 0 -0.125217 -2.073272 -1.666055 36 1 0 -1.773572 -2.651024 -1.336568 37 1 0 -0.383525 -3.455338 -0.583044 38 1 0 -1.026597 1.241766 -1.341654 39 1 0 -2.695070 0.039468 -2.559115 40 1 0 -5.980301 -1.249127 0.920347 41 1 0 -5.093601 -0.310072 -3.178660 42 1 0 -3.674864 1.985502 2.323011 43 1 0 3.095590 -1.143325 3.228599 44 1 0 -3.115178 4.364801 -1.054155 45 1 0 5.135390 -1.024944 2.246356 46 1 0 3.117497 -0.064801 -1.421994 47 1 0 7.289597 -0.391530 1.238412 48 1 0 5.290837 0.562816 -2.449543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531228 4.239656 6.295513 0.000000 5 N 4.975515 3.364562 6.045380 2.987512 0.000000 6 N 2.561245 5.341427 8.682227 3.077976 4.877084 7 N 5.885795 4.488915 6.301656 2.864203 1.349057 8 N 7.045061 4.506190 5.880849 4.817518 2.186425 9 N 9.345235 12.848351 15.737020 9.505880 11.254212 10 C 3.802584 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569807 2.876112 6.369529 2.406341 1.450895 13 C 4.990132 2.363660 4.129343 2.416668 2.826808 14 C 3.953227 4.138762 6.363600 2.816064 5.007971 15 C 1.744557 4.162277 7.820783 2.981270 4.309046 16 C 5.225258 1.351425 3.585384 3.725968 3.282242 17 C 6.219613 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261029 9.942720 4.323631 5.696859 19 C 6.536645 2.337056 2.342687 4.862691 4.317431 20 C 7.373751 4.107473 2.352159 4.144167 4.593009 21 C 5.820247 3.388089 5.775702 4.225231 1.341433 22 C 1.715280 6.012146 10.129819 5.047055 5.833054 23 C 7.480529 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642348 11.096885 5.128688 6.701472 25 C 7.009134 4.999221 6.173570 4.079878 2.086759 26 C 4.698481 8.732791 12.401809 6.498259 7.843915 27 C 4.972886 8.058288 11.025084 4.852164 6.793255 28 C 6.073749 10.007898 13.503533 7.428443 8.888767 29 C 6.290308 9.423194 12.245557 6.034636 7.973709 30 C 6.755954 10.316567 13.431546 7.228126 8.945325 31 C 8.189650 11.715490 14.696642 8.467232 10.207231 32 H 2.789399 2.388164 6.068939 3.304411 4.041782 33 H 3.266431 3.868706 7.410777 2.536666 2.078904 34 H 3.217482 2.282724 6.429196 3.350222 2.061178 35 H 4.400459 4.968942 6.901819 2.509196 5.191926 36 H 4.818614 3.952700 5.428872 3.121366 5.134179 37 H 3.891807 4.676001 7.063260 3.836997 5.915729 38 H 5.159598 4.537282 6.319983 0.973348 2.547325 39 H 6.418940 4.489454 4.494670 2.348243 3.909384 40 H 6.954112 2.580209 2.608369 5.832392 4.986638 41 H 8.326053 5.190393 2.590282 4.773604 5.423577 42 H 5.677802 2.970137 5.834074 4.872682 2.128585 43 H 2.451422 6.819073 11.090082 6.079148 6.630854 44 H 7.964985 5.998319 6.591663 4.683080 3.127525 45 H 4.424148 8.706192 12.639474 6.988183 8.073483 46 H 4.904783 7.434286 10.098649 3.923764 6.121205 47 H 6.774657 10.869786 14.500045 8.468462 9.801781 48 H 7.116451 9.900772 12.364543 6.202445 8.289142 6 7 8 9 10 6 N 0.000000 7 N 5.225425 0.000000 8 N 7.050254 2.253771 0.000000 9 N 7.614865 10.960871 13.052461 0.000000 10 C 3.212904 2.969901 4.411973 10.375043 0.000000 11 C 2.488290 4.469061 5.834435 10.046982 1.555569 12 C 3.591452 2.427744 3.601604 10.460622 1.547727 13 C 4.647700 3.294061 4.151070 11.797951 1.531821 14 C 2.992498 5.403142 6.895998 10.063042 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514791 4.082702 4.243463 12.911770 2.561604 17 C 5.450041 3.618984 4.525408 12.160082 2.551318 18 C 1.380655 6.098936 7.853604 6.862624 4.405108 19 C 6.840176 4.972822 4.702785 14.201570 3.854647 20 C 6.787302 4.587848 4.959863 13.510344 3.842455 21 C 6.101921 2.198886 1.322851 12.518996 3.526183 22 C 2.315797 6.493492 7.948836 7.761805 4.760201 23 C 7.360925 5.157952 5.022132 14.445949 4.320771 24 C 2.460633 6.875636 8.792423 5.387739 5.527062 25 C 6.532787 1.321996 1.355529 12.113448 4.072705 26 C 3.739850 8.073605 9.903228 4.831538 6.815549 27 C 2.842074 6.699836 8.797543 4.832293 5.589352 28 C 4.878059 8.966196 10.884474 3.509093 7.921495 29 C 4.226368 7.747323 9.885609 3.508811 6.890419 30 C 5.071045 8.819336 10.875512 2.595989 7.952710 31 C 6.474993 9.978964 12.060899 1.158047 9.282900 32 H 3.328711 4.933699 5.913548 10.941320 2.140811 33 H 3.035551 2.721109 4.204849 9.490032 2.159684 34 H 3.997281 3.302533 3.914456 11.068184 2.200610 35 H 2.751943 5.337230 7.093676 9.272366 2.809935 36 H 4.032511 5.492110 6.787155 11.025444 2.769146 37 H 3.215178 6.409172 7.848747 10.085272 3.494352 38 H 3.798425 2.055017 4.152597 9.742266 1.936750 39 H 5.212524 3.575991 4.907051 11.446033 2.725052 40 H 7.583228 5.776675 5.184913 15.052245 4.715167 41 H 7.523281 5.202278 5.604324 13.909076 4.717950 42 H 6.401566 3.226319 2.155170 13.074818 3.916614 43 H 3.358696 7.324093 8.676476 7.724950 5.770663 44 H 7.265909 2.101911 2.150991 12.362592 4.910844 45 H 4.092484 8.464463 10.136203 5.635982 7.100403 46 H 2.469778 5.934643 8.094251 5.651522 4.806262 47 H 5.842814 9.923090 11.779232 3.488884 8.902565 48 H 4.861661 7.895857 10.097028 3.487790 7.224937 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889451 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840834 4.494067 17 C 3.548587 3.660852 1.395490 3.583349 4.888748 18 C 3.670975 4.425052 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854238 5.829409 20 C 4.723096 4.816309 2.436798 4.643023 6.144930 21 C 4.797914 2.527942 3.431169 6.002953 5.393952 22 C 3.914108 4.506138 6.162236 4.777043 2.434727 23 C 5.056846 5.074201 2.788950 5.161956 6.512713 24 C 4.940059 5.572650 7.019695 5.312340 3.585327 25 C 5.598240 3.473855 4.010417 6.515956 6.180185 26 C 6.159285 6.718079 8.317132 6.569287 4.720258 27 C 5.225253 5.824656 7.024803 5.364703 4.127752 28 C 7.354405 7.857640 9.422494 7.643531 5.971437 29 C 6.588634 7.106382 8.299041 6.631733 5.513396 30 C 7.537524 8.025842 9.413641 7.669414 6.301427 31 C 8.921442 9.363813 10.722224 8.981419 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189733 2.642436 34 H 2.721662 1.089878 2.897596 4.203660 3.033417 35 H 2.160560 4.172267 3.510028 1.090488 2.737888 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766343 3.750259 39 H 3.735101 3.917190 2.133568 3.577496 4.908419 40 H 5.159418 5.044435 3.426072 5.645913 6.479875 41 H 5.604074 5.735671 3.423559 5.339432 6.999093 42 H 4.942016 2.860816 3.752146 6.229893 5.528746 43 H 4.948869 5.363849 7.158920 5.825760 3.494292 44 H 6.457709 4.456949 4.797637 7.243134 7.037786 45 H 6.334156 6.888201 8.583658 6.863347 4.839139 46 H 4.580914 5.215582 6.173626 4.623141 3.728003 47 H 8.291588 8.765680 10.410317 8.612295 6.866424 48 H 7.060387 7.543512 8.550314 6.972359 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767528 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402155 4.185296 6.869987 4.129253 4.805081 22 C 6.652195 7.247105 1.368375 8.007811 8.521453 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910921 7.745816 1.475049 9.258177 9.116980 25 C 4.534315 4.153490 7.384578 5.130854 4.785857 26 C 9.125834 9.106624 2.508050 10.487312 10.473697 27 C 8.099312 7.516239 2.484395 9.395445 8.888560 28 C 10.321827 10.101034 3.778909 11.674713 11.479467 29 C 9.422807 8.687776 3.763815 10.700584 10.047394 30 C 10.454168 9.913478 4.266661 11.770939 11.286172 31 C 11.808168 11.139185 5.704586 13.109486 12.500504 32 H 2.765963 3.846646 4.315004 3.985915 4.811551 33 H 4.123121 4.471001 3.659847 5.449165 5.722602 34 H 2.942018 4.210123 4.680882 4.229876 5.209931 35 H 4.551450 3.774434 4.071501 5.567603 4.933474 36 H 3.381190 2.958792 5.335362 4.156258 3.803236 37 H 4.574386 4.589653 4.290036 5.532069 5.540544 38 H 3.962679 2.851452 4.917953 5.012591 4.165489 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335580 4.693700 7.095107 3.997584 5.204943 43 H 7.567750 8.282186 2.213693 8.914859 9.544959 44 H 5.408563 4.672785 8.125193 5.877513 5.188414 45 H 9.249265 9.498278 2.735437 10.614103 10.840238 46 H 7.330635 6.551151 2.673434 8.581841 7.912472 47 H 11.257849 11.134438 4.655182 12.619677 12.511561 48 H 9.761995 8.771661 4.633878 10.984084 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837811 0.000000 23 C 4.756560 8.826138 0.000000 24 C 7.934555 2.536669 9.768390 0.000000 25 C 2.091530 7.702337 5.217802 8.162958 0.000000 26 C 9.018415 3.022559 11.072189 1.401369 9.328415 27 C 8.100257 3.766761 9.714148 1.400860 7.980568 28 C 10.094735 4.404358 12.174969 2.421965 10.202574 29 C 9.281066 4.948089 10.948982 2.422034 8.982005 30 C 10.212489 5.203009 12.118535 2.791751 10.044347 31 C 11.474835 6.616756 13.395559 4.229693 11.163303 32 H 4.769751 4.230482 4.838646 5.697222 5.924841 33 H 3.245722 3.817289 6.102043 4.692539 3.888683 34 H 2.642745 4.444866 5.188090 5.972076 4.134697 35 H 6.321338 4.870027 5.694112 4.863492 6.510870 36 H 5.984521 5.798456 4.302512 6.375358 6.461748 37 H 6.875139 4.677800 5.930649 5.330818 7.535792 38 H 3.770865 5.622299 5.056985 5.623108 3.251000 39 H 4.680505 7.217185 3.372257 7.354252 4.238038 40 H 4.581417 8.524503 2.163060 9.986848 5.829517 41 H 5.641857 9.388827 2.141541 9.781193 5.300081 42 H 1.081185 6.861984 4.882257 8.273759 3.152447 43 H 7.557578 1.079923 9.796758 2.941683 8.488382 44 H 3.135873 8.551687 5.751255 8.775016 1.080506 45 H 9.163016 2.726937 11.317274 2.161998 9.694927 46 H 7.454876 4.031104 8.803340 2.146696 7.218808 47 H 10.969198 5.068158 13.169613 3.406309 11.139354 48 H 9.610226 5.890338 11.100749 3.406711 9.086161 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805504 6.152557 8.075684 7.531574 8.391765 33 H 5.792730 4.971636 6.892164 6.215955 7.073027 34 H 7.002952 6.439663 8.235331 7.760939 8.568216 35 H 6.183860 4.662500 7.124305 5.845851 6.978327 36 H 7.651077 6.349455 8.708736 7.584996 8.678832 37 H 6.461434 5.534666 7.555071 6.775405 7.690726 38 H 6.962031 5.267225 7.824821 6.357182 7.560724 39 H 8.745058 6.945558 9.631539 8.025166 9.310942 40 H 11.157770 10.230828 12.393538 11.562801 12.578039 41 H 11.162450 9.422363 12.094518 10.502156 11.793645 42 H 9.287857 8.600820 10.443794 9.836318 10.691859 43 H 2.916095 4.304243 4.246768 5.302415 5.276887 44 H 9.947190 8.448632 10.720534 9.341116 10.442373 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398655 3.329166 0.000000 34 H 9.946907 2.562139 1.782539 0.000000 35 H 8.226911 3.061649 4.269607 4.699686 0.000000 36 H 9.963405 2.502391 4.747984 4.521844 1.777480 37 H 9.003328 2.488095 4.909165 4.831488 1.774752 38 H 8.741200 4.038719 2.568015 3.507107 3.450681 39 H 10.467933 4.301058 4.513787 4.670730 3.444615 40 H 13.943079 4.520720 6.127512 4.696260 6.453735 41 H 12.943859 5.785752 6.577199 6.217359 5.484677 42 H 12.000902 4.678424 3.636454 2.534656 6.707182 43 H 6.618951 5.166568 4.632187 5.206708 5.932625 44 H 11.473220 6.864982 4.778306 5.186492 7.124821 45 H 4.587350 6.825793 5.997217 7.006976 6.639273 46 H 4.600700 5.592633 4.468054 5.939779 3.822135 47 H 2.674357 8.951047 7.786866 9.075405 8.139020 48 H 2.673183 8.068007 6.701611 8.300815 6.074246 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801231 0.000000 39 H 3.095566 4.632685 2.389881 0.000000 40 H 4.975495 6.200924 5.988353 4.955792 0.000000 41 H 4.460487 6.230147 4.724755 2.501792 4.297665 42 H 6.205224 6.991481 4.582164 5.346232 4.212521 43 H 6.842707 5.654933 6.600628 8.272144 9.365416 44 H 7.148529 8.296894 3.768047 4.598902 6.604830 45 H 7.950801 6.661137 7.482104 9.248872 11.196747 46 H 5.533390 4.945375 4.345928 5.923669 9.468850 47 H 9.689008 8.460581 8.859090 10.691143 13.301384 48 H 7.840496 7.199151 6.449680 8.003788 11.902851 41 42 43 44 45 41 H 0.000000 42 H 6.127876 0.000000 43 H 10.431209 7.513234 0.000000 44 H 5.502919 4.168881 9.341043 0.000000 45 H 11.600607 9.310705 2.267069 10.393008 0.000000 46 H 8.400485 8.022778 4.774066 7.655254 4.295411 47 H 13.147651 11.271470 4.702737 11.667814 2.461254 48 H 10.446535 10.255979 6.322289 9.330771 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6613792226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 2 cycles NFock= 2 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 0.000000796 -0.000003316 -0.000002015 2 9 0.000000494 -0.000002430 -0.000000141 3 9 -0.000000295 0.000001275 0.000000618 4 8 -0.000000323 0.000001435 0.000000682 5 7 0.000000017 -0.000001128 0.000003091 6 7 0.000000167 -0.000000247 -0.000001567 7 7 -0.000000176 0.000000358 0.000004052 8 7 -0.000000078 -0.000001230 0.000005325 9 7 -0.000000442 0.000002758 -0.000001146 10 6 -0.000000026 0.000000012 0.000000248 11 6 0.000000188 -0.000000429 -0.000001552 12 6 0.000000206 -0.000001391 0.000001477 13 6 -0.000000088 0.000000353 0.000000355 14 6 -0.000000036 0.000001023 -0.000002738 15 6 0.000000280 -0.000000962 -0.000001620 16 6 0.000000165 -0.000000873 0.000000161 17 6 -0.000000438 0.000001932 0.000000660 18 6 0.000000361 -0.000001176 -0.000001695 19 6 0.000000113 -0.000000616 0.000000236 20 6 -0.000000519 0.000002259 0.000000762 21 6 0.000000118 -0.000002070 0.000003886 22 6 0.000000649 -0.000002655 -0.000001929 23 6 -0.000000226 0.000000983 0.000000533 24 6 0.000000139 -0.000000323 -0.000001579 25 6 -0.000000369 0.000000006 0.000005183 26 6 0.000000395 -0.000001117 -0.000001976 27 6 -0.000000189 0.000001329 -0.000001100 28 6 0.000000197 -0.000000301 -0.000002018 29 6 -0.000000229 0.000002104 -0.000000853 30 6 -0.000000070 0.000001306 -0.000001399 31 6 -0.000000627 0.000002019 -0.000001062 32 1 0.000000408 -0.000001436 -0.000001921 33 1 0.000000184 -0.000001436 0.000001591 34 1 0.000000460 -0.000002591 0.000001036 35 1 -0.000000259 0.000002009 -0.000002402 36 1 -0.000000139 0.000001483 -0.000002695 37 1 0.000000112 0.000000660 -0.000004025 38 1 -0.000000428 0.000001537 0.000001886 39 1 -0.000000644 0.000002913 0.000000828 40 1 0.000000322 -0.000001605 0.000000067 41 1 -0.000000768 0.000003486 0.000001000 42 1 0.000000408 -0.000003155 0.000003445 43 1 0.000000889 -0.000003730 -0.000002065 44 1 -0.000000589 0.000001042 0.000006228 45 1 0.000000625 -0.000002382 -0.000002414 46 1 -0.000000365 0.000001947 -0.000000749 47 1 0.000000310 -0.000000992 -0.000002178 48 1 -0.000000679 0.000003358 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001710 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 0.000000047 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= 3.64D-12 DEPred=-2.54D-12 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00241 0.00273 0.00453 0.00607 Eigenvalues --- 0.00826 0.00960 0.01277 0.01429 0.01503 Eigenvalues --- 0.01568 0.01828 0.01950 0.02088 0.02105 Eigenvalues --- 0.02149 0.02153 0.02186 0.02189 0.02193 Eigenvalues --- 0.02201 0.02207 0.02214 0.02219 0.02239 Eigenvalues --- 0.02271 0.02275 0.02283 0.02308 0.02460 Eigenvalues --- 0.02488 0.02518 0.02698 0.02837 0.04053 Eigenvalues --- 0.04892 0.05143 0.05348 0.05637 0.05697 Eigenvalues --- 0.05722 0.05831 0.06713 0.07020 0.07200 Eigenvalues --- 0.07795 0.08438 0.08752 0.09238 0.12450 Eigenvalues --- 0.14097 0.15041 0.15636 0.15954 0.15986 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16009 Eigenvalues --- 0.16039 0.16055 0.16094 0.16264 0.17278 Eigenvalues --- 0.17522 0.19736 0.20459 0.20992 0.22102 Eigenvalues --- 0.22457 0.22757 0.23156 0.23728 0.24081 Eigenvalues --- 0.24217 0.24530 0.24909 0.24997 0.25022 Eigenvalues --- 0.25391 0.25944 0.25995 0.26963 0.27800 Eigenvalues --- 0.28416 0.29095 0.29836 0.31045 0.31633 Eigenvalues --- 0.32637 0.33720 0.34029 0.34108 0.34560 Eigenvalues --- 0.34571 0.34640 0.34879 0.34957 0.35198 Eigenvalues --- 0.35473 0.35498 0.35538 0.35619 0.35664 Eigenvalues --- 0.35676 0.35740 0.35916 0.36159 0.36402 Eigenvalues --- 0.37247 0.40023 0.40660 0.42034 0.42474 Eigenvalues --- 0.42968 0.43458 0.44310 0.46019 0.46061 Eigenvalues --- 0.46598 0.46812 0.47318 0.47515 0.47671 Eigenvalues --- 0.48034 0.49203 0.49528 0.50235 0.52440 Eigenvalues --- 0.52891 0.53283 0.55006 0.56604 0.60443 Eigenvalues --- 0.63730 0.65828 1.29852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.29024600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32817516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 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 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 -0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92504 A55 2.13964 0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10964 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09384 A78 2.08717 0.00000 0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 0.00000 0.00000 0.00000 0.00000 3.14173 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 -3.13837 0.00000 0.00000 -0.00000 -0.00000 -3.13838 D3 -0.00612 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90018 -0.00000 0.00000 0.00000 0.00000 -2.90018 D6 -0.82132 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 1.30076 -0.00000 0.00000 0.00000 0.00000 1.30076 D8 3.02895 -0.00000 0.00000 -0.00002 -0.00002 3.02894 D9 0.01402 -0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01988 -0.00000 0.00000 -0.00002 -0.00002 -1.01990 D11 1.05748 -0.00000 0.00000 -0.00002 -0.00002 1.05746 D12 3.12683 -0.00000 0.00000 -0.00002 -0.00002 3.12681 D13 1.96648 -0.00000 0.00000 -0.00004 -0.00004 1.96643 D14 -2.23936 -0.00000 0.00000 -0.00004 -0.00004 -2.23940 D15 -0.17001 -0.00000 0.00000 -0.00004 -0.00004 -0.17005 D16 -0.01983 0.00000 0.00000 -0.00000 -0.00000 -0.01984 D17 3.12895 -0.00000 0.00000 0.00000 0.00000 3.12895 D18 -3.01906 0.00000 0.00000 0.00002 0.00002 -3.01904 D19 0.12971 0.00000 0.00000 0.00002 0.00002 0.12974 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D24 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13231 -0.00000 0.00000 -0.00000 -0.00000 3.13231 D26 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13318 0.00000 0.00000 -0.00000 -0.00000 -3.13318 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92888 -0.00000 0.00000 -0.00001 -0.00001 -0.92889 D31 1.22447 -0.00000 0.00000 -0.00002 -0.00002 1.22445 D32 -3.00921 -0.00000 0.00000 -0.00001 -0.00001 -3.00922 D33 -2.99496 -0.00000 0.00000 -0.00001 -0.00001 -2.99497 D34 -0.84161 -0.00000 0.00000 -0.00001 -0.00001 -0.84163 D35 1.20790 -0.00000 0.00000 -0.00001 -0.00001 1.20788 D36 1.16506 -0.00000 0.00000 -0.00001 -0.00001 1.16505 D37 -2.96477 -0.00000 0.00000 -0.00001 -0.00001 -2.96479 D38 -0.91526 -0.00000 0.00000 -0.00001 -0.00001 -0.91528 D39 1.29053 -0.00000 0.00000 -0.00000 -0.00000 1.29053 D40 -0.78989 -0.00000 0.00000 0.00000 0.00000 -0.78989 D41 -2.90117 -0.00000 0.00000 -0.00000 -0.00000 -2.90117 D42 -2.94490 0.00000 0.00000 -0.00000 -0.00000 -2.94490 D43 1.25786 0.00000 0.00000 0.00000 0.00000 1.25786 D44 -0.85342 -0.00000 0.00000 -0.00000 -0.00000 -0.85342 D45 -0.83210 -0.00000 0.00000 -0.00000 -0.00000 -0.83210 D46 -2.91253 -0.00000 0.00000 0.00000 0.00000 -2.91252 D47 1.25938 -0.00000 0.00000 0.00000 0.00000 1.25938 D48 -3.04268 -0.00000 0.00000 -0.00000 -0.00000 -3.04268 D49 0.10015 -0.00000 0.00000 -0.00000 -0.00000 0.10015 D50 1.18218 -0.00000 0.00000 -0.00000 -0.00000 1.18218 D51 -1.95817 -0.00000 0.00000 -0.00000 -0.00000 -1.95818 D52 -0.93663 -0.00000 0.00000 -0.00000 -0.00000 -0.93663 D53 2.20620 -0.00000 0.00000 -0.00001 -0.00001 2.20620 D54 1.10610 0.00000 0.00000 -0.00000 -0.00000 1.10610 D55 -0.99505 0.00000 0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08737 0.00000 0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 -0.00000 0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 -0.00000 0.00000 -0.00000 -0.00000 3.11899 D59 1.02667 -0.00000 0.00000 -0.00000 -0.00000 1.02667 D60 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D61 1.05316 -0.00000 0.00000 -0.00000 -0.00000 1.05316 D62 -1.03916 -0.00000 0.00000 -0.00000 -0.00000 -1.03916 D63 1.86192 0.00000 0.00000 0.00000 0.00000 1.86192 D64 -1.28301 -0.00000 0.00000 -0.00001 -0.00001 -1.28302 D65 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0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12664 -0.00000 0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00001 0.00001 3.13890 D88 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95709 -0.00000 0.00000 -0.00004 -0.00004 -2.95713 D90 0.18457 -0.00000 0.00000 -0.00004 -0.00004 0.18453 D91 0.19265 -0.00000 0.00000 -0.00004 -0.00004 0.19262 D92 -2.94887 -0.00000 0.00000 -0.00004 -0.00004 -2.94891 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 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00069 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 0.00000 -0.00001 -0.00001 0.02108 D103 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 0.00000 0.00000 -0.00000 -0.00000 -3.12058 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000179 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.929638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757923 -1.550562 2.613079 2 9 0 -3.555518 -0.924503 1.740370 3 9 0 -6.938720 -0.986770 -1.491365 4 8 0 -0.783473 0.306953 -1.221718 5 7 0 -2.203955 2.004670 0.784574 6 7 0 1.569245 -1.036882 0.238661 7 7 0 -1.994781 2.742657 -0.325191 8 7 0 -3.829962 3.466232 0.764778 9 7 0 8.696930 0.780150 -1.731273 10 6 0 -1.506682 -0.179432 -0.116612 11 6 0 -0.867544 -1.537778 0.291056 12 6 0 -1.387881 0.834102 1.047044 13 6 0 -2.976262 -0.397491 -0.489789 14 6 0 -0.783494 -2.491099 -0.903655 15 6 0 0.498770 -1.349428 0.899643 16 6 0 -3.934638 -0.764448 0.453125 17 6 0 -3.420265 -0.237456 -1.803046 18 6 0 2.669167 -0.932602 1.066613 19 6 0 -5.270052 -0.968575 0.152837 20 6 0 -4.752014 -0.433258 -2.158144 21 6 0 -3.306844 2.438531 1.412939 22 6 0 2.416295 -1.173653 2.389641 23 6 0 -5.651796 -0.795550 -1.168985 24 6 0 3.973958 -0.574159 0.479408 25 6 0 -2.993654 3.608024 -0.292551 26 6 0 5.158135 -0.666380 1.223085 27 6 0 4.034355 -0.132062 -0.848490 28 6 0 6.375402 -0.316913 0.660523 29 6 0 5.247173 0.218415 -1.422432 30 6 0 6.421056 0.127659 -0.666469 31 6 0 7.681722 0.489073 -1.256195 32 1 0 -1.519431 -1.969342 1.057753 33 1 0 -0.343574 1.144361 1.131983 34 1 0 -1.718998 0.407369 1.993667 35 1 0 -0.125218 -2.073250 -1.666044 36 1 0 -1.773570 -2.651009 -1.336553 37 1 0 -0.383518 -3.455320 -0.583036 38 1 0 -1.026588 1.241794 -1.341615 39 1 0 -2.695048 0.039507 -2.559104 40 1 0 -5.980304 -1.249154 0.920310 41 1 0 -5.093569 -0.310040 -3.178676 42 1 0 -3.674940 1.985448 2.322985 43 1 0 3.095604 -1.143322 3.228601 44 1 0 -3.115186 4.364808 -1.054128 45 1 0 5.135396 -1.024870 2.246371 46 1 0 3.117505 -0.064875 -1.422018 47 1 0 7.289600 -0.391478 1.238410 48 1 0 5.290844 0.562722 -2.449585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445148 0.000000 3 F 8.740860 4.679107 0.000000 4 O 4.531218 4.239656 6.295513 0.000000 5 N 4.975523 3.364569 6.045379 2.987510 0.000000 6 N 2.561245 5.341437 8.682221 3.077967 4.877099 7 N 5.885792 4.488931 6.301675 2.864206 1.349058 8 N 7.045079 4.506179 5.880797 4.817499 2.186425 9 N 9.345237 12.848370 15.736998 9.505872 11.254254 10 C 3.802585 2.863781 5.661163 1.407430 2.463458 11 C 2.834448 3.114774 6.351363 2.387171 3.818179 12 C 3.569813 2.876115 6.369529 2.406340 1.450895 13 C 4.990141 2.363660 4.129343 2.416668 2.826807 14 C 3.953226 4.138744 6.363584 2.816072 5.007970 15 C 1.744557 4.162286 7.820786 2.981261 4.309052 16 C 5.225276 1.351425 3.585383 3.725969 3.282246 17 C 6.219619 3.611942 3.610837 2.754450 3.633499 18 C 2.535012 6.261048 9.942720 4.323619 5.696879 19 C 6.536665 2.337056 2.342687 4.862691 4.317433 20 C 7.373761 4.107473 2.352158 4.144167 4.593004 21 C 5.820269 3.388074 5.775655 4.225215 1.341433 22 C 1.715279 6.012169 10.129829 5.047041 5.833068 23 C 7.480545 3.588225 1.340397 4.991880 4.852344 24 C 3.981055 7.642366 11.096879 5.128678 6.701499 25 C 7.009139 4.999225 6.173559 4.079867 2.086759 26 C 4.698481 8.732809 12.401806 6.498242 7.843926 27 C 4.972887 8.058307 11.025070 4.852164 6.793307 28 C 6.073750 10.007917 13.503525 7.428428 8.888785 29 C 6.290310 9.423213 12.245538 6.034635 7.973762 30 C 6.755956 10.316586 13.431530 7.228118 8.945362 31 C 8.189651 11.715509 14.696623 8.467224 10.207271 32 H 2.789401 2.388159 6.068949 3.304412 4.041778 33 H 3.266428 3.868709 7.410777 2.536665 2.078904 34 H 3.217500 2.282728 6.429196 3.350222 2.061179 35 H 4.400459 4.968927 6.901794 2.509202 5.191927 36 H 4.818614 3.952672 5.428852 3.121381 5.134175 37 H 3.891805 4.675985 7.063248 3.837002 5.915728 38 H 5.159587 4.537285 6.319986 0.973348 2.547322 39 H 6.418941 4.489454 4.494670 2.348243 3.909375 40 H 6.954137 2.580210 2.608368 5.832392 4.986643 41 H 8.326061 5.190393 2.590282 4.773604 5.423570 42 H 5.677835 2.970104 5.834004 4.872663 2.128585 43 H 2.451420 6.819100 11.090096 6.079134 6.630871 44 H 7.964985 5.998326 6.591659 4.683071 3.127526 45 H 4.424149 8.706210 12.639478 6.988162 8.073477 46 H 4.904784 7.434305 10.098631 3.923775 6.121274 47 H 6.774658 10.869805 14.500038 8.468444 9.801789 48 H 7.116453 9.900791 12.364519 6.202451 8.289210 6 7 8 9 10 6 N 0.000000 7 N 5.225430 0.000000 8 N 7.050268 2.253771 0.000000 9 N 7.614863 10.960893 13.052522 0.000000 10 C 3.212907 2.969907 4.411954 10.375048 0.000000 11 C 2.488289 4.469065 5.834419 10.046978 1.555569 12 C 3.591471 2.427743 3.601603 10.460659 1.547727 13 C 4.647698 3.294074 4.151035 11.797946 1.531821 14 C 2.992493 5.403150 6.895971 10.063025 2.546810 15 C 1.296341 4.946025 6.476626 8.869423 2.534463 16 C 5.514794 4.082720 4.243434 12.911774 2.561604 17 C 5.450033 3.618995 4.525359 12.160061 2.551318 18 C 1.380655 6.098939 7.853631 6.862624 4.405111 19 C 6.840177 4.972842 4.702748 14.201567 3.854647 20 C 6.787293 4.587863 4.959806 13.510317 3.842455 21 C 6.101940 2.198886 1.322851 12.519061 3.526165 22 C 2.315797 6.493488 7.948864 7.761807 4.760203 23 C 7.360920 5.157970 5.022082 14.445932 4.320771 24 C 2.460633 6.875644 8.792460 5.387739 5.527066 25 C 6.532793 1.321996 1.355529 12.113486 4.072697 26 C 3.739852 8.073593 9.903253 4.831537 6.815548 27 C 2.842070 6.699875 8.797603 4.832292 5.589363 28 C 4.878060 8.966190 10.884508 3.509092 7.921496 29 C 4.226364 7.747363 9.885676 3.508811 6.890429 30 C 5.071044 8.819353 10.875565 2.595988 7.952715 31 C 6.474991 9.978984 12.060957 1.158047 9.282905 32 H 3.328711 4.933702 5.913531 10.941316 2.140811 33 H 3.035576 2.721101 4.204857 9.490079 2.159684 34 H 3.997305 3.302533 3.914458 11.068229 2.200611 35 H 2.751939 5.337238 7.093651 9.272348 2.809935 36 H 4.032508 5.492123 6.787118 11.025426 2.769147 37 H 3.215169 6.409179 7.848724 10.085246 3.494352 38 H 3.798419 2.055019 4.152580 9.742266 1.936751 39 H 5.212513 3.575997 4.907001 11.446004 2.725053 40 H 7.583231 5.776696 5.184884 15.052248 4.715167 41 H 7.523270 5.202290 5.604263 13.909039 4.717950 42 H 6.401591 3.226319 2.155171 13.074897 3.916591 43 H 3.358696 7.324090 8.676513 7.724957 5.770665 44 H 7.265910 2.101911 2.150991 12.362620 4.910838 45 H 4.092490 8.464432 10.136210 5.635981 7.100399 46 H 2.469769 5.934706 8.094325 5.651521 4.806279 47 H 5.842816 9.923073 11.779258 3.488884 8.902563 48 H 4.861655 7.895916 10.097108 3.487789 7.224950 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902239 3.059855 0.000000 15 C 1.507536 2.889460 3.861677 2.489879 0.000000 16 C 3.167235 3.064975 1.393639 3.840818 4.494072 17 C 3.548589 3.660851 1.395490 3.583346 4.888746 18 C 3.670974 4.425073 5.880443 4.269865 2.216359 19 C 4.441303 4.372699 2.449608 4.854220 5.829414 20 C 4.723098 4.816307 2.436798 4.643016 6.144929 21 C 4.797900 2.527942 3.431134 6.002929 5.393959 22 C 3.914108 4.506152 6.162241 4.777040 2.434727 23 C 5.056846 5.074201 2.788950 5.161942 6.512716 24 C 4.940058 5.572677 7.019694 5.312332 3.585327 25 C 5.598233 3.473854 4.010406 6.515946 6.180184 26 C 6.159287 6.718093 8.317130 6.569291 4.720260 27 C 5.225247 5.824703 7.024804 5.364678 4.127749 28 C 7.354406 7.857659 9.422491 7.643529 5.971439 29 C 6.588628 7.106429 8.299039 6.631708 5.513393 30 C 7.537521 8.025876 9.413638 7.669400 6.301426 31 C 8.921438 9.363849 10.722220 8.981403 7.721563 32 H 1.095001 2.806548 2.643474 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189740 2.642443 34 H 2.721664 1.089878 2.897596 4.203660 3.033433 35 H 2.160560 4.172273 3.510014 1.090488 2.737888 36 H 2.170087 4.239845 2.691063 1.092347 3.443576 37 H 2.162241 4.697345 4.010155 1.092017 2.722417 38 H 3.227527 2.449987 2.685906 3.766350 3.750251 39 H 3.735105 3.917188 2.133568 3.577501 4.908415 40 H 5.159416 5.044438 3.426073 5.645893 6.479882 41 H 5.604077 5.735669 3.423559 5.339427 6.999091 42 H 4.941997 2.860815 3.752099 6.229859 5.528757 43 H 4.948869 5.363864 7.158928 5.825757 3.494291 44 H 6.457703 4.456948 4.797631 7.243126 7.037782 45 H 6.334163 6.888201 8.583657 6.863363 4.839145 46 H 4.580904 5.215643 6.173628 4.623101 3.727997 47 H 8.291591 8.765691 10.410314 8.612299 6.866426 48 H 7.060379 7.543568 8.550313 6.972324 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634372 6.767522 0.000000 19 C 1.383897 2.789575 7.991714 0.000000 20 C 2.756177 1.392117 8.106931 2.428078 0.000000 21 C 3.402123 4.185251 6.870021 4.129215 4.805031 22 C 6.652210 7.247104 1.368375 8.007826 8.521454 23 C 2.362380 2.386051 8.617141 1.386679 1.385388 24 C 7.910929 7.745805 1.475049 9.258182 9.116969 25 C 4.534312 4.153469 7.384589 5.130849 4.785836 26 C 9.125842 9.106612 2.508051 10.487318 10.473687 27 C 8.099319 7.516225 2.484395 9.395445 8.888542 28 C 10.321833 10.101019 3.778910 11.674717 11.479452 29 C 9.422813 8.687759 3.763815 10.700582 10.047373 30 C 10.454174 9.913461 4.266661 11.770939 11.286151 31 C 11.808172 11.139165 5.704586 13.109484 12.500480 32 H 2.765967 3.846656 4.315005 3.985921 4.811563 33 H 4.123122 4.470999 3.659872 5.449166 5.722600 34 H 2.942021 4.210123 4.680913 4.229877 5.209930 35 H 4.551432 3.774420 4.071497 5.567581 4.933455 36 H 3.381166 2.958793 5.335358 4.156231 3.803230 37 H 4.574373 4.589653 4.290028 5.532055 5.540540 38 H 3.962682 2.851453 4.917944 5.012595 4.165491 39 H 3.355063 1.083638 6.547185 3.873177 2.148345 40 H 2.153590 3.872209 8.656498 1.082680 3.413394 41 H 3.839217 2.167389 8.869619 3.400558 1.083203 42 H 3.335528 4.693644 7.095153 3.997521 5.204877 43 H 7.567768 8.282186 2.213694 8.914879 9.544963 44 H 5.408565 4.672770 8.125197 5.877515 5.188400 45 H 9.249274 9.498270 2.735439 10.614114 10.840232 46 H 7.330641 6.551137 2.673433 8.581839 7.912453 47 H 11.257855 11.134423 4.655183 12.619682 12.511546 48 H 9.761999 8.771642 4.633878 10.984079 10.096331 21 22 23 24 25 21 C 0.000000 22 C 6.837846 0.000000 23 C 4.756513 8.826148 0.000000 24 C 7.934599 2.536670 9.768386 0.000000 25 C 2.091530 7.702346 5.217789 8.162976 0.000000 26 C 9.018447 3.022559 11.072186 1.401370 9.328416 27 C 8.100321 3.766765 9.714137 1.400860 7.980615 28 C 10.094776 4.404359 12.174962 2.421965 10.202583 29 C 9.281134 4.948093 10.948968 2.422034 8.982055 30 C 10.212546 5.203012 12.118523 2.791751 10.044377 31 C 11.474897 6.616759 13.395544 4.229692 11.163338 32 H 4.769732 4.230483 4.838656 5.697222 5.924834 33 H 3.245733 3.817299 6.102043 4.692573 3.888683 34 H 2.642748 4.444893 5.188091 5.972112 4.134698 35 H 6.321318 4.870025 5.694090 4.863484 6.510859 36 H 5.984484 5.798454 4.302493 6.375350 6.461736 37 H 6.875117 4.677795 5.930639 5.330804 7.535783 38 H 3.770851 5.622286 5.056988 5.623101 3.250989 39 H 4.680463 7.217178 3.372257 7.354235 4.238011 40 H 4.581385 8.524524 2.163060 9.986858 5.829518 41 H 5.641805 9.388826 2.141541 9.781175 5.300056 42 H 1.081185 6.862034 4.882188 8.273814 3.152448 43 H 7.557621 1.079923 9.796771 2.941685 8.488395 44 H 3.135873 8.551688 5.751250 8.775026 1.080506 45 H 9.163033 2.726934 11.317277 2.161999 9.694910 46 H 7.454951 4.031107 8.803327 2.146696 7.218874 47 H 10.969231 5.068158 13.169607 3.406309 11.139352 48 H 9.610306 5.890342 11.100730 3.406712 9.086229 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407681 1.400228 1.399184 0.000000 31 C 3.721612 3.722274 2.455584 2.455182 1.437942 32 H 6.805508 6.152552 8.075686 7.531569 8.391763 33 H 5.792745 4.971699 6.892187 6.216017 7.073071 34 H 7.002977 6.439713 8.235361 7.760990 8.568257 35 H 6.183864 4.662472 7.124303 5.845824 6.978313 36 H 7.651080 6.349432 8.708735 7.584972 8.678819 37 H 6.461438 5.534628 7.555067 6.775367 7.690704 38 H 6.962012 5.267238 7.824806 6.357194 7.560722 39 H 8.745039 6.945538 9.631516 8.025142 9.310917 40 H 11.157783 10.230832 12.393548 11.562804 12.578044 41 H 11.162434 9.422337 12.094495 10.502124 11.793615 42 H 9.287906 8.600891 10.443851 9.836395 10.691929 43 H 2.916094 4.304250 4.246770 5.302423 5.276893 44 H 9.947180 8.448671 10.720532 9.341160 10.442395 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800989 0.000000 33 H 8.398701 3.329158 0.000000 34 H 9.946950 2.562131 1.782539 0.000000 35 H 8.226894 3.061650 4.269620 4.699691 0.000000 36 H 9.963389 2.502390 4.747988 4.521838 1.777480 37 H 9.003304 2.488096 4.909170 4.831488 1.774752 38 H 8.741199 4.038719 2.568012 3.507107 3.450687 39 H 10.467905 4.301069 4.513784 4.670729 3.444608 40 H 13.943083 4.520724 6.127515 4.696263 6.453712 41 H 12.943825 5.785765 6.577197 6.217358 5.484659 42 H 12.000977 4.678397 3.636470 2.534659 6.707154 43 H 6.618957 5.166569 4.632197 5.206736 5.932622 44 H 11.473246 6.864978 4.778304 5.186493 7.124811 45 H 4.587349 6.825801 5.997211 7.006988 6.639289 46 H 4.600699 5.592623 4.468136 5.939838 3.822090 47 H 2.674357 8.951051 7.786878 9.075428 8.139025 48 H 2.673182 8.067998 6.701686 8.300873 6.074208 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963826 4.801235 0.000000 39 H 3.095582 4.632692 2.389881 0.000000 40 H 4.975464 6.200906 5.988357 4.955792 0.000000 41 H 4.460487 6.230146 4.724756 2.501791 4.297665 42 H 6.205172 6.991451 4.582148 5.346182 4.212463 43 H 6.842704 5.654927 6.600615 8.272137 9.365442 44 H 7.148523 8.296887 3.768037 4.598879 6.604837 45 H 7.950817 6.661159 7.482076 9.248856 11.196764 46 H 5.533354 4.945318 4.345959 5.923650 9.468851 47 H 9.689012 8.460586 8.859068 10.691120 13.301396 48 H 7.840461 7.199100 6.449704 8.003762 11.902850 41 42 43 44 45 41 H 0.000000 42 H 6.127810 0.000000 43 H 10.431209 7.513296 0.000000 44 H 5.502900 4.168881 9.341048 0.000000 45 H 11.600597 9.310742 2.267059 10.392979 0.000000 46 H 8.400458 8.022854 4.774074 7.655316 4.295411 47 H 13.147630 11.271523 4.702737 11.667800 2.461253 48 H 10.446498 10.256064 6.322298 9.330835 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6614506971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2264. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000559 -0.000002860 -0.000001954 2 9 0.000000438 -0.000002377 -0.000000192 3 9 -0.000000385 0.000001276 0.000000597 4 8 -0.000000447 0.000001383 0.000000596 5 7 -0.000000149 -0.000001134 0.000002830 6 7 0.000000273 -0.000000196 -0.000001417 7 7 -0.000000426 -0.000000093 0.000003740 8 7 -0.000000218 -0.000001172 0.000005117 9 7 -0.000000446 0.000002777 -0.000001093 10 6 0.000000242 -0.000000100 0.000000400 11 6 0.000000100 -0.000000335 -0.000001550 12 6 0.000000277 -0.000001350 0.000001421 13 6 -0.000000278 0.000000348 0.000000398 14 6 -0.000000073 0.000000934 -0.000002815 15 6 0.000000286 -0.000001329 -0.000001734 16 6 0.000000407 -0.000000906 0.000000311 17 6 -0.000000511 0.000001969 0.000000604 18 6 0.000000415 -0.000000915 -0.000001624 19 6 -0.000000073 -0.000000592 0.000000043 20 6 -0.000000476 0.000002267 0.000000744 21 6 0.000000544 -0.000001902 0.000004111 22 6 0.000000861 -0.000002983 -0.000002079 23 6 -0.000000102 0.000000989 0.000000639 24 6 0.000000107 -0.000000333 -0.000001590 25 6 -0.000000197 0.000000225 0.000005677 26 6 0.000000187 -0.000001150 -0.000002073 27 6 -0.000000274 0.000001302 -0.000000928 28 6 0.000000140 -0.000000399 -0.000001671 29 6 -0.000000552 0.000002076 -0.000000973 30 6 -0.000000078 0.000001304 -0.000001328 31 6 -0.000000237 0.000002125 -0.000001337 32 1 0.000000431 -0.000001452 -0.000001964 33 1 0.000000145 -0.000001381 0.000001651 34 1 0.000000397 -0.000002668 0.000001016 35 1 -0.000000250 0.000002031 -0.000002400 36 1 -0.000000129 0.000001458 -0.000002690 37 1 0.000000140 0.000000681 -0.000004041 38 1 -0.000000366 0.000001586 0.000001900 39 1 -0.000000600 0.000002885 0.000000847 40 1 0.000000372 -0.000001601 0.000000116 41 1 -0.000000774 0.000003482 0.000001015 42 1 0.000000345 -0.000003147 0.000003479 43 1 0.000000926 -0.000003717 -0.000002105 44 1 -0.000000613 0.000001005 0.000006222 45 1 0.000000631 -0.000002391 -0.000002427 46 1 -0.000000303 0.000001961 -0.000000750 47 1 0.000000373 -0.000000975 -0.000002182 48 1 -0.000000640 0.000003397 -0.000000559 ------------------------------------------------------------------- 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 0.000000362 RMS 0.000000079 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= -3.82D-11 DEPred=-1.93D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00124 0.00256 0.00347 0.00477 0.00564 Eigenvalues --- 0.00827 0.00957 0.01300 0.01442 0.01495 Eigenvalues --- 0.01558 0.01829 0.01949 0.02088 0.02105 Eigenvalues --- 0.02149 0.02153 0.02186 0.02189 0.02194 Eigenvalues --- 0.02201 0.02208 0.02217 0.02220 0.02239 Eigenvalues --- 0.02271 0.02276 0.02282 0.02308 0.02472 Eigenvalues --- 0.02495 0.02521 0.02699 0.02838 0.04057 Eigenvalues --- 0.04882 0.05134 0.05345 0.05638 0.05681 Eigenvalues --- 0.05722 0.05824 0.06710 0.07001 0.07113 Eigenvalues --- 0.07777 0.08472 0.08688 0.09233 0.12420 Eigenvalues --- 0.14001 0.14865 0.15579 0.15959 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16038 0.16046 0.16095 0.16275 0.17273 Eigenvalues --- 0.17574 0.19594 0.20462 0.20561 0.22107 Eigenvalues --- 0.22459 0.22771 0.23155 0.23770 0.24080 Eigenvalues --- 0.24219 0.24546 0.24917 0.24993 0.25040 Eigenvalues --- 0.25424 0.25951 0.26016 0.27012 0.27812 Eigenvalues --- 0.28266 0.29023 0.29800 0.31095 0.31604 Eigenvalues --- 0.32648 0.33656 0.34031 0.34132 0.34558 Eigenvalues --- 0.34569 0.34641 0.34884 0.34949 0.35226 Eigenvalues --- 0.35473 0.35497 0.35536 0.35622 0.35654 Eigenvalues --- 0.35676 0.35746 0.35916 0.36156 0.36414 Eigenvalues --- 0.37313 0.40058 0.40837 0.42051 0.42427 Eigenvalues --- 0.42853 0.43363 0.44281 0.46009 0.46071 Eigenvalues --- 0.46573 0.46788 0.47334 0.47515 0.47666 Eigenvalues --- 0.48044 0.49229 0.49559 0.50323 0.52426 Eigenvalues --- 0.52893 0.53301 0.55021 0.56574 0.60358 Eigenvalues --- 0.63715 0.65888 1.29849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.15077829D-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= 1.23685898D-03 Quartic linear search produced a step of -0.17872. Iteration 1 RMS(Cart)= 0.00004044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 -0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 -0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 -0.00000 -0.00000 1.88193 A21 1.92745 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 -0.00000 0.00000 0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 -0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 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1.92125 A58 2.10963 0.00000 0.00000 -0.00000 -0.00000 2.10963 A59 2.25226 -0.00000 -0.00000 0.00000 0.00000 2.25226 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 -0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 -0.00000 0.00000 0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08540 A65 2.07988 0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 -0.00000 0.00000 0.00000 2.09990 A71 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.10572 0.00000 -0.00000 0.00000 0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 -0.00000 -0.00000 0.00000 0.00000 2.08683 A76 2.10250 0.00000 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0.00000 3.14039 D101 -3.13348 0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 0.00000 0.00000 -0.00001 -0.00001 0.02107 D103 0.00804 0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 -0.00000 0.00000 -0.00001 -0.00001 -3.12059 D105 3.13519 -0.00000 -0.00000 0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 -0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 0.00000 0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 -0.00000 0.00000 0.00000 -0.00442 D110 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 -0.00000 0.00001 0.00001 3.12438 D112 -0.01067 0.00000 -0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 -0.00000 0.00000 0.00000 3.13411 D120 -0.00436 -0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000255 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.964902D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757915 -1.550571 2.613066 2 9 0 -3.555514 -0.924515 1.740366 3 9 0 -6.938728 -0.986753 -1.491357 4 8 0 -0.783478 0.306954 -1.221725 5 7 0 -2.203948 2.004663 0.784583 6 7 0 1.569245 -1.036888 0.238651 7 7 0 -1.994780 2.742654 -0.325181 8 7 0 -3.829945 3.466237 0.764811 9 7 0 8.696933 0.780158 -1.731261 10 6 0 -1.506683 -0.179436 -0.116620 11 6 0 -0.867545 -1.537785 0.291040 12 6 0 -1.387877 0.834091 1.047041 13 6 0 -2.976265 -0.397490 -0.489792 14 6 0 -0.783496 -2.491098 -0.903678 15 6 0 0.498768 -1.349438 0.899629 16 6 0 -3.934639 -0.764451 0.453123 17 6 0 -3.420273 -0.237445 -1.803046 18 6 0 2.669164 -0.932606 1.066607 19 6 0 -5.270054 -0.968574 0.152839 20 6 0 -4.752024 -0.433242 -2.158141 21 6 0 -3.306827 2.438529 1.412962 22 6 0 2.416289 -1.173664 2.389633 23 6 0 -5.651803 -0.795539 -1.168981 24 6 0 3.973956 -0.574160 0.479406 25 6 0 -2.993645 3.608030 -0.292523 26 6 0 5.158122 -0.666307 1.223110 27 6 0 4.034366 -0.132135 -0.848515 28 6 0 6.375390 -0.316838 0.660552 29 6 0 5.247186 0.218342 -1.422455 30 6 0 6.421057 0.127661 -0.666465 31 6 0 7.681724 0.489078 -1.256187 32 1 0 -1.519432 -1.969353 1.057733 33 1 0 -0.343569 1.144348 1.131978 34 1 0 -1.718990 0.407353 1.993663 35 1 0 -0.125221 -2.073243 -1.666065 36 1 0 -1.773571 -2.651007 -1.336576 37 1 0 -0.383517 -3.455321 -0.583066 38 1 0 -1.026590 1.241797 -1.341615 39 1 0 -2.695058 0.039522 -2.559105 40 1 0 -5.980303 -1.249156 0.920313 41 1 0 -5.093583 -0.310016 -3.178671 42 1 0 -3.674918 1.985445 2.323009 43 1 0 3.095595 -1.143340 3.228595 44 1 0 -3.115179 4.364818 -1.054096 45 1 0 5.135374 -1.024735 2.246418 46 1 0 3.117525 -0.065005 -1.422065 47 1 0 7.289578 -0.391345 1.238461 48 1 0 5.290866 0.562592 -2.449625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445135 0.000000 3 F 8.740853 4.679107 0.000000 4 O 4.531216 4.239656 6.295513 0.000000 5 N 4.975508 3.364570 6.045380 2.987511 0.000000 6 N 2.561244 5.341434 8.682226 3.077972 4.877095 7 N 5.885780 4.488930 6.301672 2.864206 1.349058 8 N 7.045060 4.506187 5.880812 4.817505 2.186425 9 N 9.345238 12.848368 15.737008 9.505879 11.254248 10 C 3.802579 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114775 6.351365 2.387171 3.818180 12 C 3.569800 2.876116 6.369528 2.406340 1.450895 13 C 4.990134 2.363660 4.129343 2.416668 2.826809 14 C 3.953230 4.138748 6.363592 2.816070 5.007971 15 C 1.744557 4.162282 7.820786 2.981264 4.309049 16 C 5.225266 1.351425 3.585384 3.725969 3.282248 17 C 6.219615 3.611942 3.610837 2.754450 3.633499 18 C 2.535012 6.261041 9.942721 4.323623 5.696869 19 C 6.536655 2.337056 2.342687 4.862691 4.317435 20 C 7.373755 4.107473 2.352158 4.144167 4.593005 21 C 5.820249 3.388082 5.775668 4.225220 1.341433 22 C 1.715279 6.012158 10.129825 5.047043 5.833056 23 C 7.480538 3.588225 1.340398 4.991880 4.852344 24 C 3.981055 7.642361 11.096882 5.128682 6.701489 25 C 7.009124 4.999229 6.173566 4.079872 2.086759 26 C 4.698480 8.732793 12.401806 6.498235 7.843880 27 C 4.972890 8.058315 11.025081 4.852185 6.793340 28 C 6.073749 10.007903 13.503527 7.428423 8.888745 29 C 6.290312 9.423220 12.245550 6.034654 7.973791 30 C 6.755957 10.316582 13.431538 7.228124 8.945356 31 C 8.189653 11.715506 14.696633 8.467231 10.207265 32 H 2.789400 2.388159 6.068948 3.304412 4.041779 33 H 3.266417 3.868710 7.410776 2.536664 2.078903 34 H 3.217482 2.282729 6.429196 3.350222 2.061179 35 H 4.400464 4.968929 6.901802 2.509199 5.191927 36 H 4.818616 3.952678 5.428862 3.121379 5.134180 37 H 3.891812 4.675990 7.063258 3.837000 5.915730 38 H 5.159581 4.537286 6.319987 0.973348 2.547323 39 H 6.418939 4.489454 4.494670 2.348242 3.909375 40 H 6.954125 2.580209 2.608369 5.832392 4.986644 41 H 8.326057 5.190394 2.590282 4.773604 5.423570 42 H 5.677813 2.970117 5.834022 4.872668 2.128586 43 H 2.451420 6.819088 11.090090 6.079137 6.630857 44 H 7.964972 5.998329 6.591664 4.683075 3.127525 45 H 4.424147 8.706185 12.639475 6.988148 8.073404 46 H 4.904788 7.434324 10.098646 3.923814 6.121348 47 H 6.774656 10.869784 14.500038 8.468434 9.801729 48 H 7.116456 9.900805 12.364534 6.202478 8.289264 6 7 8 9 10 6 N 0.000000 7 N 5.225429 0.000000 8 N 7.050264 2.253771 0.000000 9 N 7.614864 10.960893 13.052512 0.000000 10 C 3.212907 2.969906 4.411960 10.375051 0.000000 11 C 2.488290 4.469065 5.834424 10.046980 1.555569 12 C 3.591465 2.427743 3.601603 10.460653 1.547727 13 C 4.647700 3.294073 4.151046 11.797952 1.531821 14 C 2.992496 5.403150 6.895981 10.063028 2.546810 15 C 1.296341 4.946024 6.476624 8.869424 2.534462 16 C 5.514794 4.082719 4.243446 12.911776 2.561604 17 C 5.450039 3.618992 4.525371 12.160072 2.551318 18 C 1.380655 6.098933 7.853618 6.862625 4.405110 19 C 6.840178 4.972839 4.702762 14.201571 3.854647 20 C 6.787299 4.587859 4.959820 13.510330 3.842455 21 C 6.101934 2.198886 1.322851 12.519049 3.526171 22 C 2.315796 6.493480 7.948847 7.761809 4.760200 23 C 7.360924 5.157967 5.022096 14.445941 4.320771 24 C 2.460633 6.875640 8.792447 5.387740 5.527066 25 C 6.532792 1.321996 1.355529 12.113482 4.072701 26 C 3.739857 8.073551 9.903196 4.831538 6.815537 27 C 2.842064 6.699917 8.797641 4.832293 5.589377 28 C 4.878064 8.966153 10.884456 3.509093 7.921487 29 C 4.226361 7.747401 9.885709 3.508811 6.890441 30 C 5.071044 8.819352 10.875554 2.595988 7.952717 31 C 6.474992 9.978984 12.060947 1.158047 9.282907 32 H 3.328710 4.933702 5.913536 10.941317 2.140811 33 H 3.035568 2.721101 4.204854 9.490071 2.159684 34 H 3.997297 3.302533 3.914457 11.068220 2.200611 35 H 2.751943 5.337236 7.093658 9.272354 2.809934 36 H 4.032510 5.492124 6.787133 11.025431 2.769149 37 H 3.215169 6.409178 7.848732 10.085247 3.494352 38 H 3.798420 2.055019 4.152585 9.742270 1.936751 39 H 5.212521 3.575993 4.907012 11.446018 2.725052 40 H 7.583231 5.776694 5.184896 15.052250 4.715167 41 H 7.523277 5.202286 5.604277 13.909055 4.717950 42 H 6.401584 3.226320 2.155170 13.074881 3.916598 43 H 3.358696 7.324082 8.676493 7.724960 5.770662 44 H 7.265910 2.101911 2.150991 12.362619 4.910842 45 H 4.092499 8.464362 10.136120 5.635980 7.100380 46 H 2.469758 5.934793 8.094408 5.651521 4.806307 47 H 5.842821 9.923015 11.779180 3.488885 8.902548 48 H 4.861649 7.895984 10.097175 3.487790 7.224970 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530144 0.000000 14 C 1.530758 3.902238 3.059858 0.000000 15 C 1.507537 2.889456 3.861677 2.489880 0.000000 16 C 3.167235 3.064975 1.393639 3.840823 4.494070 17 C 3.548591 3.660850 1.395490 3.583352 4.888748 18 C 3.670975 4.425063 5.880442 4.269869 2.216360 19 C 4.441304 4.372699 2.449608 4.854226 5.829413 20 C 4.723100 4.816307 2.436798 4.643023 6.144931 21 C 4.797904 2.527942 3.431144 6.002937 5.393956 22 C 3.914108 4.506141 6.162238 4.777044 2.434727 23 C 5.056848 5.074201 2.788950 5.161949 6.512716 24 C 4.940059 5.572668 7.019696 5.312336 3.585328 25 C 5.598237 3.473854 4.010412 6.515952 6.180183 26 C 6.159293 6.718057 8.317124 6.569316 4.720264 27 C 5.225243 5.824727 7.024816 5.364656 4.127746 28 C 7.354411 7.857628 9.422487 7.643550 5.971441 29 C 6.588625 7.106449 8.299051 6.631690 5.513391 30 C 7.537522 8.025870 9.413642 7.669403 6.301427 31 C 8.921440 9.363843 10.722225 8.981406 7.721564 32 H 1.095001 2.806549 2.643473 2.158924 2.117173 33 H 2.859294 1.092727 3.455213 4.189737 2.642439 34 H 2.721663 1.089878 2.897597 4.203660 3.033426 35 H 2.160560 4.172270 3.510017 1.090488 2.737890 36 H 2.170087 4.239846 2.691069 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722416 38 H 3.227527 2.449986 2.685907 3.766349 3.750251 39 H 3.735106 3.917187 2.133568 3.577505 4.908418 40 H 5.159417 5.044438 3.426072 5.645899 6.479880 41 H 5.604079 5.735668 3.423559 5.339435 6.999094 42 H 4.942002 2.860816 3.752112 6.229869 5.528753 43 H 4.948868 5.363854 7.158923 5.825760 3.494291 44 H 6.457706 4.456949 4.797637 7.243132 7.037782 45 H 6.334174 6.888144 8.583645 6.863406 4.839152 46 H 4.580895 5.215698 6.173651 4.623053 3.727992 47 H 8.291598 8.765646 10.410304 8.612331 6.866430 48 H 7.060372 7.543606 8.550331 6.972291 6.151225 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634369 6.767526 0.000000 19 C 1.383897 2.789575 7.991711 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402135 4.185262 6.870006 4.129228 4.805043 22 C 6.652203 7.247104 1.368375 8.007820 8.521454 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910927 7.745810 1.475049 9.258181 9.116974 25 C 4.534319 4.153476 7.384580 5.130856 4.785844 26 C 9.125832 9.106613 2.508051 10.487311 10.473689 27 C 8.099328 7.516239 2.484396 9.395455 8.888556 28 C 10.321825 10.101021 3.778910 11.674712 11.479456 29 C 9.422822 8.687774 3.763815 10.700591 10.047387 30 C 10.454175 9.913470 4.266662 11.770942 11.286161 31 C 11.808174 11.139175 5.704587 13.109488 12.500492 32 H 2.765965 3.846656 4.315004 3.985920 4.811562 33 H 4.123122 4.470998 3.659859 5.449166 5.722599 34 H 2.942021 4.210122 4.680900 4.229878 5.209930 35 H 4.551435 3.774426 4.071503 5.567586 4.933462 36 H 3.381173 2.958801 5.335362 4.156240 3.803239 37 H 4.574378 4.589659 4.290031 5.532062 5.540548 38 H 3.962684 2.851454 4.917942 5.012596 4.165493 39 H 3.355063 1.083638 6.547190 3.873177 2.148345 40 H 2.153589 3.872209 8.656494 1.082680 3.413394 41 H 3.839217 2.167389 8.869625 3.400558 1.083203 42 H 3.335544 4.693657 7.095135 3.997540 5.204892 43 H 7.567760 8.282185 2.213694 8.914870 9.544961 44 H 5.408570 4.672776 8.125191 5.877521 5.188406 45 H 9.249258 9.498267 2.735440 10.614102 10.840232 46 H 7.330660 6.551159 2.673434 8.581856 7.912472 47 H 11.257842 11.134422 4.655182 12.619672 12.511548 48 H 9.762014 8.771662 4.633879 10.984094 10.096350 21 22 23 24 25 21 C 0.000000 22 C 6.837827 0.000000 23 C 4.756526 8.826144 0.000000 24 C 7.934584 2.536670 9.768388 0.000000 25 C 2.091530 7.702334 5.217796 8.162968 0.000000 26 C 9.018393 3.022554 11.072185 1.401370 9.328365 27 C 8.100352 3.766770 9.714148 1.400860 7.980658 28 C 10.094726 4.404356 12.174963 2.421965 10.202537 29 C 9.281161 4.948097 10.948980 2.422034 8.982094 30 C 10.212534 5.203013 12.118530 2.791752 10.044372 31 C 11.474885 6.616761 13.395551 4.229693 11.163334 32 H 4.769737 4.230482 4.838655 5.697222 5.924837 33 H 3.245729 3.817288 6.102042 4.692562 3.888681 34 H 2.642748 4.444878 5.188091 5.972100 4.134698 35 H 6.321323 4.870030 5.694096 4.863491 6.510863 36 H 5.984498 5.798457 4.302503 6.375355 6.461746 37 H 6.875125 4.677799 5.930647 5.330806 7.535788 38 H 3.770855 5.622283 5.056989 5.623101 3.250993 39 H 4.680472 7.217180 3.372257 7.354243 4.238018 40 H 4.581397 8.524515 2.163060 9.986855 5.829524 41 H 5.641816 9.388827 2.141541 9.781183 5.300063 42 H 1.081185 6.862012 4.882206 8.273797 3.152447 43 H 7.557600 1.079923 9.796765 2.941687 8.488382 44 H 3.135873 8.551678 5.751256 8.775020 1.080506 45 H 9.162947 2.726924 11.317272 2.161999 9.694827 46 H 7.455023 4.031116 8.803343 2.146696 7.218965 47 H 10.969159 5.068152 13.169605 3.406309 11.139281 48 H 9.610361 5.890348 11.100746 3.406712 9.086303 26 27 28 29 30 26 C 0.000000 27 C 2.416567 0.000000 28 C 1.385764 2.791378 0.000000 29 C 2.790976 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399184 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805513 6.152546 8.075691 7.531564 8.391764 33 H 5.792700 4.971727 6.892149 6.216039 7.073062 34 H 7.002940 6.439730 8.235328 7.761004 8.568248 35 H 6.183891 4.662451 7.124328 5.845807 6.978318 36 H 7.651104 6.349413 8.708756 7.584956 8.678823 37 H 6.461472 5.534592 7.555096 6.775336 7.690704 38 H 6.961992 5.267267 7.824789 6.357220 7.560725 39 H 8.745043 6.945554 9.631521 8.025159 9.310929 40 H 11.157773 10.230839 12.393540 11.562811 12.578045 41 H 11.162440 9.422352 12.094504 10.502140 11.793628 42 H 9.287850 8.600917 10.443800 9.836416 10.691914 43 H 2.916084 4.304260 4.246764 5.302432 5.276896 44 H 9.947130 8.448719 10.720487 9.341204 10.442393 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149173 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800989 0.000000 33 H 8.398693 3.329159 0.000000 34 H 9.946941 2.562132 1.782539 0.000000 35 H 8.226900 3.061650 4.269615 4.699689 0.000000 36 H 9.963393 2.502390 4.747987 4.521840 1.777480 37 H 9.003304 2.488097 4.909167 4.831488 1.774752 38 H 8.741202 4.038719 2.568010 3.507106 3.450684 39 H 10.467918 4.301069 4.513782 4.670728 3.444613 40 H 13.943084 4.520723 6.127514 4.696263 6.453717 41 H 12.943839 5.785764 6.577196 6.217358 5.484667 42 H 12.000962 4.678404 3.636466 2.534659 6.707161 43 H 6.618960 5.166567 4.632188 5.206720 5.932628 44 H 11.473244 6.864981 4.778303 5.186493 7.124815 45 H 4.587349 6.825813 5.997141 7.006929 6.639333 46 H 4.600699 5.592613 4.468203 5.939882 3.822036 47 H 2.674358 8.951058 7.786824 9.075381 8.139060 48 H 2.673183 8.067991 6.701729 8.300903 6.074174 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963827 4.801234 0.000000 39 H 3.095587 4.632696 2.389881 0.000000 40 H 4.975473 6.200914 5.988358 4.955792 0.000000 41 H 4.460496 6.230155 4.724757 2.501792 4.297665 42 H 6.205189 6.991461 4.582153 5.346193 4.212481 43 H 6.842706 5.654930 6.600613 8.272139 9.365430 44 H 7.148532 8.296892 3.768042 4.598885 6.604841 45 H 7.950857 6.661222 7.482041 9.248856 11.196749 46 H 5.533312 4.945246 4.346020 5.923674 9.468866 47 H 9.689043 8.460632 8.859040 10.691123 13.301383 48 H 7.840431 7.199047 6.449748 8.003784 11.902863 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.431209 7.513270 0.000000 44 H 5.502906 4.168880 9.341036 0.000000 45 H 11.600602 9.310654 2.267032 10.392897 0.000000 46 H 8.400476 8.022918 4.774088 7.655413 4.295411 47 H 13.147636 11.271448 4.702725 11.667728 2.461251 48 H 10.446517 10.256112 6.322310 9.330917 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6613370190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000000870 -0.000003476 -0.000001873 2 9 0.000000496 -0.000002442 -0.000000159 3 9 -0.000000310 0.000001283 0.000000617 4 8 -0.000000371 0.000001400 0.000000648 5 7 -0.000000249 -0.000001430 0.000002870 6 7 0.000000088 -0.000000440 -0.000001632 7 7 -0.000000200 0.000000317 0.000004066 8 7 0.000000055 -0.000001096 0.000005406 9 7 -0.000000487 0.000002733 -0.000001112 10 6 0.000000002 0.000000093 0.000000266 11 6 0.000000203 -0.000000565 -0.000001533 12 6 0.000000309 -0.000001255 0.000001507 13 6 -0.000000101 0.000000353 0.000000445 14 6 -0.000000027 0.000001114 -0.000002713 15 6 0.000000319 -0.000000719 -0.000001782 16 6 0.000000248 -0.000000782 0.000000117 17 6 -0.000000439 0.000001896 0.000000653 18 6 0.000000339 -0.000001286 -0.000001704 19 6 0.000000043 -0.000000613 0.000000176 20 6 -0.000000426 0.000002274 0.000000764 21 6 0.000000279 -0.000001939 0.000004045 22 6 0.000000563 -0.000002423 -0.000001819 23 6 -0.000000244 0.000000951 0.000000642 24 6 0.000000175 -0.000000321 -0.000001620 25 6 -0.000000508 -0.000000044 0.000005102 26 6 0.000000373 -0.000001183 -0.000001990 27 6 -0.000000220 0.000001371 -0.000000994 28 6 0.000000248 -0.000000320 -0.000001925 29 6 -0.000000370 0.000002135 -0.000000941 30 6 -0.000000201 0.000001232 -0.000001255 31 6 -0.000000337 0.000002132 -0.000001219 32 1 0.000000386 -0.000001482 -0.000001985 33 1 0.000000222 -0.000001422 0.000001690 34 1 0.000000405 -0.000002600 0.000000972 35 1 -0.000000256 0.000002002 -0.000002406 36 1 -0.000000131 0.000001496 -0.000002686 37 1 0.000000118 0.000000668 -0.000004025 38 1 -0.000000412 0.000001537 0.000001876 39 1 -0.000000650 0.000002895 0.000000835 40 1 0.000000335 -0.000001596 0.000000068 41 1 -0.000000786 0.000003481 0.000000993 42 1 0.000000406 -0.000003174 0.000003407 43 1 0.000000876 -0.000003708 -0.000002079 44 1 -0.000000580 0.000001034 0.000006224 45 1 0.000000636 -0.000002410 -0.000002458 46 1 -0.000000368 0.000001948 -0.000000755 47 1 0.000000320 -0.000000988 -0.000002216 48 1 -0.000000639 0.000003370 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001711 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 0.000000044 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 Trust test= 0.00D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00124 0.00267 0.00317 0.00466 0.00562 Eigenvalues --- 0.00824 0.00958 0.01299 0.01447 0.01499 Eigenvalues --- 0.01566 0.01830 0.01946 0.02087 0.02105 Eigenvalues --- 0.02149 0.02153 0.02187 0.02188 0.02194 Eigenvalues --- 0.02202 0.02208 0.02218 0.02221 0.02239 Eigenvalues --- 0.02272 0.02276 0.02283 0.02309 0.02467 Eigenvalues --- 0.02500 0.02573 0.02692 0.02834 0.04059 Eigenvalues --- 0.04886 0.05135 0.05346 0.05637 0.05686 Eigenvalues --- 0.05722 0.05824 0.06710 0.06993 0.07101 Eigenvalues --- 0.07797 0.08466 0.08732 0.09239 0.12390 Eigenvalues --- 0.14165 0.15004 0.15565 0.15956 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16040 0.16050 0.16096 0.16273 0.17264 Eigenvalues --- 0.17587 0.19769 0.20481 0.20841 0.22109 Eigenvalues --- 0.22460 0.22762 0.23139 0.23758 0.24089 Eigenvalues --- 0.24215 0.24539 0.24912 0.24990 0.25023 Eigenvalues --- 0.25421 0.25966 0.26028 0.27001 0.27826 Eigenvalues --- 0.28407 0.29096 0.29844 0.31044 0.31661 Eigenvalues --- 0.32651 0.33684 0.34036 0.34115 0.34558 Eigenvalues --- 0.34571 0.34637 0.34906 0.34952 0.35219 Eigenvalues --- 0.35474 0.35497 0.35544 0.35622 0.35657 Eigenvalues --- 0.35679 0.35752 0.35918 0.36158 0.36417 Eigenvalues --- 0.37309 0.40079 0.40877 0.42054 0.42487 Eigenvalues --- 0.42941 0.43427 0.44298 0.46044 0.46094 Eigenvalues --- 0.46580 0.46802 0.47332 0.47511 0.47667 Eigenvalues --- 0.48045 0.49227 0.49571 0.50381 0.52384 Eigenvalues --- 0.52891 0.53340 0.55037 0.56576 0.60381 Eigenvalues --- 0.63647 0.65908 1.29827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.09694040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24324248D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 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 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 0.00000 0.00000 1.88193 A21 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-0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000341 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.179542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550561 2.613071 2 9 0 -3.555509 -0.924489 1.740375 3 9 0 -6.938734 -0.986772 -1.491335 4 8 0 -0.783483 0.306936 -1.221742 5 7 0 -2.203944 2.004667 0.784555 6 7 0 1.569244 -1.036891 0.238653 7 7 0 -1.994791 2.742638 -0.325224 8 7 0 -3.829922 3.466262 0.764798 9 7 0 8.696933 0.780176 -1.731242 10 6 0 -1.506684 -0.179441 -0.116628 11 6 0 -0.867546 -1.537787 0.291042 12 6 0 -1.387872 0.834098 1.047022 13 6 0 -2.976268 -0.397499 -0.489792 14 6 0 -0.783495 -2.491108 -0.903669 15 6 0 0.498766 -1.349436 0.899632 16 6 0 -3.934638 -0.764443 0.453132 17 6 0 -3.420279 -0.237474 -1.803047 18 6 0 2.669162 -0.932605 1.066610 19 6 0 -5.270055 -0.968569 0.152855 20 6 0 -4.752031 -0.433275 -2.158134 21 6 0 -3.306802 2.438557 1.412953 22 6 0 2.416285 -1.173651 2.389637 23 6 0 -5.651808 -0.795555 -1.168965 24 6 0 3.973954 -0.574159 0.479411 25 6 0 -2.993646 3.608026 -0.292559 26 6 0 5.158130 -0.666400 1.223086 27 6 0 4.034353 -0.132037 -0.848479 28 6 0 6.375399 -0.316926 0.660532 29 6 0 5.247173 0.218447 -1.422414 30 6 0 6.421055 0.127672 -0.666452 31 6 0 7.681724 0.489093 -1.256170 32 1 0 -1.519435 -1.969351 1.057737 33 1 0 -0.343563 1.144354 1.131951 34 1 0 -1.718981 0.407370 1.993649 35 1 0 -0.125216 -2.073259 -1.666057 36 1 0 -1.773569 -2.651018 -1.336569 37 1 0 -0.383518 -3.455329 -0.583050 38 1 0 -1.026598 1.241776 -1.341643 39 1 0 -2.695066 0.039479 -2.559112 40 1 0 -5.980302 -1.249138 0.920336 41 1 0 -5.093594 -0.310065 -3.178665 42 1 0 -3.674878 1.985491 2.323015 43 1 0 3.095590 -1.143312 3.228600 44 1 0 -3.115188 4.364804 -1.054141 45 1 0 5.135389 -1.024912 2.246365 46 1 0 3.117504 -0.064835 -1.422006 47 1 0 7.289596 -0.391507 1.238418 48 1 0 5.290845 0.562773 -2.449559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531223 4.239656 6.295513 0.000000 5 N 4.975511 3.364562 6.045380 2.987512 0.000000 6 N 2.561245 5.341432 8.682227 3.077978 4.877092 7 N 5.885790 4.488916 6.301657 2.864203 1.349057 8 N 7.045059 4.506190 5.880846 4.817517 2.186425 9 N 9.345236 12.848359 15.737018 9.505883 11.254231 10 C 3.802581 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114779 6.351363 2.387172 3.818180 12 C 3.569803 2.876112 6.369529 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826808 14 C 3.953229 4.138760 6.363596 2.816065 5.007971 15 C 1.744557 4.162280 7.820784 2.981268 4.309048 16 C 5.225260 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261034 9.942720 4.323629 5.696866 19 C 6.536648 2.337056 2.342687 4.862691 4.317431 20 C 7.373751 4.107473 2.352159 4.144167 4.593009 21 C 5.820245 3.388088 5.775699 4.225230 1.341433 22 C 1.715280 6.012150 10.129820 5.047050 5.833053 23 C 7.480531 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642354 11.096885 5.128689 6.701483 25 C 7.009130 4.999221 6.173569 4.079877 2.086759 26 C 4.698480 8.732795 12.401809 6.498256 7.843918 27 C 4.972886 8.058297 11.025084 4.852171 6.793279 28 C 6.073749 10.007904 13.503532 7.428442 8.888774 29 C 6.290309 9.423203 12.245556 6.034642 7.973734 30 C 6.755955 10.316574 13.431545 7.228129 8.945342 31 C 8.189651 11.715498 14.696641 8.467236 10.207250 32 H 2.789401 2.388164 6.068940 3.304411 4.041782 33 H 3.266425 3.868707 7.410777 2.536665 2.078904 34 H 3.217481 2.282724 6.429196 3.350222 2.061178 35 H 4.400462 4.968940 6.901812 2.509195 5.191925 36 H 4.818616 3.952695 5.428867 3.121370 5.134179 37 H 3.891811 4.676001 7.063258 3.836997 5.915729 38 H 5.159592 4.537283 6.319983 0.973348 2.547324 39 H 6.418938 4.489454 4.494670 2.348242 3.909383 40 H 6.954116 2.580209 2.608369 5.832392 4.986638 41 H 8.326053 5.190393 2.590282 4.773604 5.423576 42 H 5.677802 2.970136 5.834070 4.872681 2.128586 43 H 2.451422 6.819077 11.090084 6.079142 6.630852 44 H 7.964979 5.998319 6.591662 4.683079 3.127525 45 H 4.424148 8.706194 12.639474 6.988177 8.073478 46 H 4.904783 7.434296 10.098648 3.923776 6.121238 47 H 6.774657 10.869790 14.500044 8.468460 9.801783 48 H 7.116452 9.900782 12.364542 6.202455 8.289175 6 7 8 9 10 6 N 0.000000 7 N 5.225433 0.000000 8 N 7.050263 2.253771 0.000000 9 N 7.614865 10.960890 13.052485 0.000000 10 C 3.212908 2.969901 4.411972 10.375048 0.000000 11 C 2.488290 4.469062 5.834434 10.046982 1.555569 12 C 3.591461 2.427744 3.601604 10.460637 1.547727 13 C 4.647701 3.294061 4.151068 11.797954 1.531821 14 C 2.992495 5.403142 6.895996 10.063035 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534463 16 C 5.514793 4.082703 4.243461 12.911774 2.561604 17 C 5.450041 3.618984 4.525405 12.160081 2.551318 18 C 1.380655 6.098941 7.853611 6.862624 4.405110 19 C 6.840178 4.972823 4.702784 14.201573 3.854647 20 C 6.787301 4.587849 4.959859 13.510342 3.842455 21 C 6.101930 2.198886 1.322852 12.519019 3.526182 22 C 2.315797 6.493488 7.948836 7.761805 4.760200 23 C 7.360925 5.157953 5.022129 14.445949 4.320771 24 C 2.460633 6.875645 8.792436 5.387739 5.527065 25 C 6.532795 1.321996 1.355529 12.113471 4.072704 26 C 3.739850 8.073605 9.903232 4.831538 6.815549 27 C 2.842073 6.699860 8.797570 4.832293 5.589359 28 C 4.878059 8.966200 10.884483 3.509093 7.921497 29 C 4.226367 7.747349 9.885639 3.508811 6.890426 30 C 5.071045 8.819352 10.875532 2.595989 7.952715 31 C 6.474993 9.978981 12.060922 1.158047 9.282905 32 H 3.328711 4.933699 5.913548 10.941319 2.140811 33 H 3.035563 2.721108 4.204849 9.490051 2.159684 34 H 3.997290 3.302533 3.914456 11.068201 2.200611 35 H 2.751940 5.337229 7.093673 9.272360 2.809934 36 H 4.032509 5.492111 6.787153 11.025437 2.769147 37 H 3.215170 6.409172 7.848746 10.085258 3.494352 38 H 3.798428 2.055016 4.152596 9.742274 1.936751 39 H 5.212523 3.575991 4.907048 11.446031 2.725052 40 H 7.583230 5.776676 5.184912 15.052248 4.715167 41 H 7.523280 5.202278 5.604321 13.909072 4.717950 42 H 6.401576 3.226319 2.155171 13.074842 3.916613 43 H 3.358696 7.324088 8.676475 7.724951 5.770661 44 H 7.265916 2.101911 2.150991 12.362614 4.910843 45 H 4.092486 8.464454 10.136197 5.635982 7.100400 46 H 2.469775 5.934678 8.094287 5.651521 4.806273 47 H 5.842815 9.923089 11.779236 3.488884 8.902565 48 H 4.861659 7.895892 10.097066 3.487789 7.224947 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507537 2.889454 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840832 4.494068 17 C 3.548587 3.660852 1.395490 3.583348 4.888747 18 C 3.670975 4.425058 5.880442 4.269867 2.216359 19 C 4.441305 4.372698 2.449608 4.854235 5.829411 20 C 4.723096 4.816309 2.436797 4.643021 6.144929 21 C 4.797913 2.527942 3.431167 6.002951 5.393954 22 C 3.914108 4.506138 6.162236 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161953 6.512714 24 C 4.940059 5.572660 7.019697 5.312337 3.585327 25 C 5.598240 3.473855 4.010416 6.515955 6.180186 26 C 6.159286 6.718083 8.317132 6.569289 4.720258 27 C 5.225252 5.824676 7.024808 5.364692 4.127751 28 C 7.354406 7.857646 9.422495 7.643530 5.971438 29 C 6.588633 7.106402 8.299045 6.631722 5.513395 30 C 7.537523 8.025856 9.413644 7.669408 6.301427 31 C 8.921442 9.363828 10.722227 8.981412 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189735 2.642439 34 H 2.721663 1.089878 2.897596 4.203661 3.033421 35 H 2.160560 4.172268 3.510024 1.090488 2.737889 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722417 38 H 3.227527 2.449987 2.685905 3.766344 3.750257 39 H 3.735101 3.917190 2.133568 3.577495 4.908417 40 H 5.159418 5.044436 3.426072 5.645909 6.479877 41 H 5.604074 5.735670 3.423559 5.339430 6.999092 42 H 4.942016 2.860816 3.752144 6.229891 5.528749 43 H 4.948869 5.363848 7.158920 5.825762 3.494292 44 H 6.457708 4.456949 4.797636 7.243133 7.037786 45 H 6.334158 6.888198 8.583657 6.863354 4.839140 46 H 4.580911 5.215610 6.173633 4.623123 3.728001 47 H 8.291589 8.765682 10.410317 8.612297 6.866424 48 H 7.060385 7.543537 8.550320 6.972343 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767527 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402153 4.185293 6.869995 4.129251 4.805078 22 C 6.652197 7.247103 1.368375 8.007813 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745815 1.475049 9.258180 9.116979 25 C 4.534315 4.153488 7.384583 5.130853 4.785855 26 C 9.125836 9.106622 2.508050 10.487314 10.473696 27 C 8.099318 7.516239 2.484395 9.395449 8.888559 28 C 10.321829 10.101032 3.778910 11.674715 11.479466 29 C 9.422813 8.687777 3.763815 10.700587 10.047393 30 C 10.454173 9.913478 4.266661 11.770942 11.286170 31 C 11.808172 11.139184 5.704586 13.109489 12.500502 32 H 2.765964 3.846647 4.315004 3.985916 4.811552 33 H 4.123121 4.471001 3.659855 5.449165 5.722602 34 H 2.942019 4.210124 4.680890 4.229876 5.209931 35 H 4.551446 3.774428 4.071500 5.567598 4.933468 36 H 3.381185 2.958792 5.335361 4.156252 3.803234 37 H 4.574385 4.589652 4.290032 5.532068 5.540542 38 H 3.962680 2.851453 4.917952 5.012592 4.165490 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335578 4.693697 7.095117 3.997581 5.204939 43 H 7.567752 8.282184 2.213693 8.914862 9.544958 44 H 5.408562 4.672783 8.125197 5.877513 5.188412 45 H 9.249266 9.498276 2.735437 10.614105 10.840236 46 H 7.330641 6.551153 2.673433 8.581845 7.912472 47 H 11.257850 11.134436 4.655182 12.619679 12.511559 48 H 9.762001 8.771662 4.633878 10.984088 10.096356 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756557 8.826139 0.000000 24 C 7.934568 2.536669 9.768390 0.000000 25 C 2.091530 7.702335 5.217800 8.162968 0.000000 26 C 9.018420 3.022559 11.072189 1.401369 9.328417 27 C 8.100283 3.766762 9.714148 1.400860 7.980594 28 C 10.094744 4.404358 12.174969 2.421965 10.202580 29 C 9.281093 4.948090 10.948983 2.422034 8.982033 30 C 10.212509 5.203009 12.118535 2.791751 10.044365 31 C 11.474857 6.616757 13.395558 4.229693 11.163324 32 H 4.769750 4.230483 4.838648 5.697222 5.924840 33 H 3.245722 3.817287 6.102043 4.692552 3.888682 34 H 2.642745 4.444869 5.188090 5.972087 4.134697 35 H 6.321335 4.870029 5.694106 4.863489 6.510867 36 H 5.984518 5.798457 4.302508 6.375355 6.461747 37 H 6.875138 4.677801 5.930647 5.330809 7.535791 38 H 3.770864 5.622293 5.056985 5.623111 3.250999 39 H 4.680503 7.217182 3.372257 7.354250 4.238036 40 H 4.581415 8.524506 2.163060 9.986852 5.829517 41 H 5.641853 9.388826 2.141541 9.781190 5.300078 42 H 1.081185 6.861989 4.882253 8.273773 3.152447 43 H 7.557578 1.079923 9.796759 2.941683 8.488379 44 H 3.135873 8.551683 5.751254 8.775025 1.080506 45 H 9.163012 2.726935 11.317274 2.161998 9.694919 46 H 7.454910 4.031105 8.803341 2.146696 7.218844 47 H 10.969202 5.068157 13.169613 3.406309 11.139355 48 H 9.610261 5.890339 11.100749 3.406711 9.086199 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805505 6.152555 8.075685 7.531573 8.391765 33 H 5.792734 4.971662 6.892172 6.215981 7.073044 34 H 7.002958 6.439682 8.235339 7.760959 8.568230 35 H 6.183862 4.662488 7.124306 5.845840 6.978322 36 H 7.651079 6.349445 8.708736 7.584986 8.678827 37 H 6.461434 5.534646 7.555067 6.775385 7.690713 38 H 6.962028 5.267238 7.824821 6.357195 7.560731 39 H 8.745055 6.945557 9.631535 8.025165 9.310940 40 H 11.157773 10.230832 12.393541 11.562805 12.578043 41 H 11.162448 9.422360 12.094515 10.502152 11.793641 42 H 9.287864 8.600845 10.443805 9.836345 10.691879 43 H 2.916093 4.304244 4.246767 5.302416 5.276888 44 H 9.947190 8.448657 10.720539 9.341145 10.442391 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398673 3.329165 0.000000 34 H 9.946922 2.562138 1.782539 0.000000 35 H 8.226905 3.061649 4.269609 4.699687 0.000000 36 H 9.963399 2.502390 4.747985 4.521844 1.777480 37 H 9.003315 2.488096 4.909166 4.831489 1.774752 38 H 8.741207 4.038719 2.568014 3.507107 3.450680 39 H 10.467930 4.301059 4.513786 4.670730 3.444610 40 H 13.943083 4.520721 6.127512 4.696261 6.453730 41 H 12.943855 5.785754 6.577199 6.217359 5.484671 42 H 12.000924 4.678423 3.636455 2.534656 6.707179 43 H 6.618952 5.166570 4.632184 5.206709 5.932627 44 H 11.473241 6.864982 4.778305 5.186492 7.124818 45 H 4.587350 6.825795 5.997211 7.006974 6.639281 46 H 4.600700 5.592630 4.468089 5.939804 3.822115 47 H 2.674357 8.951048 7.786869 9.075409 8.139024 48 H 2.673183 8.068004 6.701642 8.300839 6.074230 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963816 4.801231 0.000000 39 H 3.095568 4.632684 2.389882 0.000000 40 H 4.975489 6.200922 5.988354 4.955792 0.000000 41 H 4.460487 6.230146 4.724756 2.501792 4.297665 42 H 6.205220 6.991480 4.582163 5.346229 4.212518 43 H 6.842708 5.654935 6.600621 8.272140 9.365420 44 H 7.148529 8.296893 3.768046 4.598900 6.604830 45 H 7.950807 6.661145 7.482096 9.248868 11.196750 46 H 5.533375 4.945347 4.345949 5.923669 9.468854 47 H 9.689010 8.460581 8.859087 10.691139 13.301387 48 H 7.840481 7.199125 6.449699 8.003787 11.902856 41 42 43 44 45 41 H 0.000000 42 H 6.127873 0.000000 43 H 10.431207 7.513238 0.000000 44 H 5.502917 4.168881 9.341038 0.000000 45 H 11.600605 9.310704 2.267064 10.392998 0.000000 46 H 8.400483 8.022810 4.774068 7.655291 4.295411 47 H 13.147648 11.271476 4.702736 11.667813 2.461254 48 H 10.446531 10.256013 6.322291 9.330811 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611224485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 4.78D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3479. Iteration 1 A^-1*A deviation from orthogonality is 4.09D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000776 -0.000003015 -0.000001939 2 9 0.000000524 -0.000002431 -0.000000122 3 9 -0.000000325 0.000001280 0.000000612 4 8 -0.000000279 0.000001390 0.000000673 5 7 -0.000000011 -0.000001158 0.000003147 6 7 -0.000000001 -0.000000138 -0.000001533 7 7 -0.000000385 0.000000260 0.000003933 8 7 -0.000000102 -0.000001400 0.000005282 9 7 -0.000000575 0.000002718 -0.000001064 10 6 -0.000000074 0.000000080 0.000000238 11 6 0.000000267 -0.000000428 -0.000001545 12 6 0.000000267 -0.000001475 0.000001453 13 6 -0.000000096 0.000000337 0.000000408 14 6 -0.000000025 0.000001041 -0.000002739 15 6 0.000000387 -0.000001170 -0.000001768 16 6 0.000000188 -0.000000851 0.000000114 17 6 -0.000000440 0.000001925 0.000000661 18 6 0.000000393 -0.000001051 -0.000001638 19 6 0.000000054 -0.000000605 0.000000186 20 6 -0.000000509 0.000002248 0.000000731 21 6 0.000000165 -0.000001883 0.000003926 22 6 0.000000652 -0.000002906 -0.000001963 23 6 -0.000000189 0.000000974 0.000000622 24 6 0.000000141 -0.000000289 -0.000001574 25 6 -0.000000197 0.000000170 0.000005246 26 6 0.000000351 -0.000001121 -0.000002004 27 6 -0.000000178 0.000001313 -0.000001060 28 6 0.000000156 -0.000000329 -0.000001912 29 6 -0.000000338 0.000002104 -0.000000948 30 6 -0.000000210 0.000001260 -0.000001320 31 6 -0.000000267 0.000002134 -0.000001250 32 1 0.000000386 -0.000001452 -0.000001872 33 1 0.000000219 -0.000001440 0.000001616 34 1 0.000000460 -0.000002603 0.000001028 35 1 -0.000000272 0.000001985 -0.000002398 36 1 -0.000000138 0.000001473 -0.000002706 37 1 0.000000108 0.000000644 -0.000004035 38 1 -0.000000450 0.000001547 0.000001883 39 1 -0.000000650 0.000002924 0.000000819 40 1 0.000000329 -0.000001601 0.000000071 41 1 -0.000000762 0.000003486 0.000000995 42 1 0.000000424 -0.000003163 0.000003432 43 1 0.000000876 -0.000003768 -0.000002053 44 1 -0.000000616 0.000001039 0.000006230 45 1 0.000000646 -0.000002362 -0.000002401 46 1 -0.000000357 0.000001930 -0.000000775 47 1 0.000000336 -0.000000968 -0.000002159 48 1 -0.000000653 0.000003346 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000034 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= -1.68D-11 DEPred=-3.18D-11 R= 5.29D-01 Trust test= 5.29D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00104 0.00270 0.00314 0.00458 0.00573 Eigenvalues --- 0.00830 0.00955 0.01309 0.01455 0.01499 Eigenvalues --- 0.01563 0.01830 0.01945 0.02089 0.02105 Eigenvalues --- 0.02149 0.02153 0.02186 0.02189 0.02196 Eigenvalues --- 0.02202 0.02208 0.02218 0.02227 0.02239 Eigenvalues --- 0.02272 0.02276 0.02283 0.02309 0.02483 Eigenvalues --- 0.02500 0.02543 0.02686 0.02839 0.04061 Eigenvalues --- 0.04885 0.05134 0.05349 0.05637 0.05697 Eigenvalues --- 0.05724 0.05817 0.06724 0.07056 0.07169 Eigenvalues --- 0.07806 0.08469 0.08758 0.09241 0.12415 Eigenvalues --- 0.14263 0.15025 0.15547 0.15958 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16038 0.16051 0.16096 0.16272 0.17260 Eigenvalues --- 0.17630 0.19819 0.20429 0.20938 0.22113 Eigenvalues --- 0.22474 0.22756 0.23140 0.23748 0.24097 Eigenvalues --- 0.24217 0.24561 0.24911 0.24989 0.25021 Eigenvalues --- 0.25430 0.25969 0.26037 0.27020 0.27827 Eigenvalues --- 0.28432 0.29102 0.29853 0.31063 0.31679 Eigenvalues --- 0.32642 0.33688 0.34050 0.34110 0.34562 Eigenvalues --- 0.34572 0.34642 0.34904 0.34956 0.35235 Eigenvalues --- 0.35474 0.35497 0.35545 0.35626 0.35663 Eigenvalues --- 0.35684 0.35763 0.35919 0.36162 0.36419 Eigenvalues --- 0.37313 0.40084 0.40987 0.42050 0.42543 Eigenvalues --- 0.42974 0.43431 0.44304 0.46064 0.46094 Eigenvalues --- 0.46586 0.46817 0.47332 0.47506 0.47666 Eigenvalues --- 0.48049 0.49218 0.49594 0.50445 0.52362 Eigenvalues --- 0.52890 0.53347 0.55049 0.56584 0.60445 Eigenvalues --- 0.63537 0.65922 1.29878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.82171161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53706 0.46294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 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 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 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2.07696 0.00000 -0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 -0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 0.00000 -0.00000 0.00000 -0.00000 2.10316 A80 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 0.00000 -0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 -0.00000 0.00000 -0.00000 0.00000 2.09169 A84 3.14173 -0.00000 -0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 0.00000 -0.00000 0.00000 0.00000 -3.13837 D3 -0.00613 0.00000 0.00000 -0.00000 0.00000 -0.00613 D4 3.12661 0.00000 0.00000 -0.00000 0.00000 3.12661 D5 -2.90018 0.00000 0.00000 -0.00000 0.00000 -2.90018 D6 -0.82132 -0.00000 0.00000 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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 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 -0.00000 0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 -0.00000 -0.00000 0.02107 D103 0.00805 0.00000 -0.00000 0.00000 -0.00000 0.00804 D104 -3.12058 -0.00000 -0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 -0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.003346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550562 2.613068 2 9 0 -3.555511 -0.924503 1.740369 3 9 0 -6.938731 -0.986766 -1.491348 4 8 0 -0.783481 0.306948 -1.221734 5 7 0 -2.203949 2.004664 0.784570 6 7 0 1.569245 -1.036890 0.238651 7 7 0 -1.994794 2.742644 -0.325203 8 7 0 -3.829932 3.466253 0.764815 9 7 0 8.696936 0.780159 -1.731251 10 6 0 -1.506684 -0.179437 -0.116625 11 6 0 -0.867545 -1.537785 0.291038 12 6 0 -1.387876 0.834094 1.047031 13 6 0 -2.976267 -0.397495 -0.489793 14 6 0 -0.783493 -2.491100 -0.903677 15 6 0 0.498767 -1.349435 0.899629 16 6 0 -3.934638 -0.764448 0.453126 17 6 0 -3.420276 -0.237460 -1.803048 18 6 0 2.669163 -0.932604 1.066608 19 6 0 -5.270054 -0.968573 0.152846 20 6 0 -4.752027 -0.433261 -2.158139 21 6 0 -3.306813 2.438546 1.412966 22 6 0 2.416285 -1.173652 2.389635 23 6 0 -5.651805 -0.795549 -1.168974 24 6 0 3.973955 -0.574160 0.479408 25 6 0 -2.993651 3.608028 -0.292536 26 6 0 5.158126 -0.666350 1.223100 27 6 0 4.034361 -0.132091 -0.848499 28 6 0 6.375395 -0.316881 0.660544 29 6 0 5.247182 0.218387 -1.422436 30 6 0 6.421058 0.127662 -0.666458 31 6 0 7.681726 0.489080 -1.256178 32 1 0 -1.519433 -1.969352 1.057732 33 1 0 -0.343568 1.144352 1.131965 34 1 0 -1.718987 0.407360 1.993655 35 1 0 -0.125216 -2.073247 -1.666064 36 1 0 -1.773568 -2.651009 -1.336577 37 1 0 -0.383515 -3.455322 -0.583063 38 1 0 -1.026597 1.241788 -1.341630 39 1 0 -2.695062 0.039500 -2.559110 40 1 0 -5.980302 -1.249149 0.920324 41 1 0 -5.093588 -0.310043 -3.178669 42 1 0 -3.674892 1.985473 2.323023 43 1 0 3.095590 -1.143318 3.228598 44 1 0 -3.115192 4.364811 -1.054114 45 1 0 5.135380 -1.024816 2.246394 46 1 0 3.117518 -0.064928 -1.422038 47 1 0 7.289587 -0.391422 1.238442 48 1 0 5.290860 0.562671 -2.449595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445129 0.000000 3 F 8.740847 4.679107 0.000000 4 O 4.531219 4.239656 6.295513 0.000000 5 N 4.975507 3.364564 6.045379 2.987512 0.000000 6 N 2.561245 5.341434 8.682227 3.077977 4.877097 7 N 5.885783 4.488919 6.301659 2.864203 1.349057 8 N 7.045055 4.506191 5.880840 4.817515 2.186425 9 N 9.345237 12.848365 15.737015 9.505884 11.254247 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351363 2.387172 3.818180 12 C 3.569799 2.876113 6.369528 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826808 14 C 3.953231 4.138755 6.363594 2.816067 5.007971 15 C 1.744557 4.162281 7.820784 2.981266 4.309048 16 C 5.225261 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261037 9.942721 4.323627 5.696869 19 C 6.536649 2.337056 2.342687 4.862691 4.317431 20 C 7.373751 4.107473 2.352159 4.144167 4.593007 21 C 5.820242 3.388089 5.775693 4.225229 1.341433 22 C 1.715280 6.012152 10.129821 5.047045 5.833052 23 C 7.480532 3.588225 1.340398 4.991880 4.852344 24 C 3.981055 7.642357 11.096884 5.128688 6.701490 25 C 7.009124 4.999223 6.173568 4.079877 2.086759 26 C 4.698480 8.732793 12.401808 6.498247 7.843901 27 C 4.972888 8.058307 11.025084 4.852181 6.793317 28 C 6.073749 10.007903 13.503530 7.428435 8.888763 29 C 6.290311 9.423213 12.245555 6.034652 7.973771 30 C 6.755956 10.316579 13.431543 7.228129 8.945355 31 C 8.189652 11.715503 14.696639 8.467236 10.207264 32 H 2.789401 2.388162 6.068943 3.304412 4.041780 33 H 3.266418 3.868707 7.410777 2.536666 2.078904 34 H 3.217478 2.282725 6.429195 3.350222 2.061178 35 H 4.400464 4.968936 6.901807 2.509197 5.191926 36 H 4.818617 3.952688 5.428864 3.121374 5.134178 37 H 3.891814 4.675996 7.063257 3.836998 5.915729 38 H 5.159586 4.537283 6.319983 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348243 3.909380 40 H 6.954118 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423573 42 H 5.677801 2.970134 5.834061 4.872679 2.128586 43 H 2.451420 6.819080 11.090085 6.079138 6.630851 44 H 7.964973 5.998322 6.591661 4.683079 3.127525 45 H 4.424147 8.706188 12.639474 6.988163 8.073441 46 H 4.904786 7.434313 10.098649 3.923799 6.121302 47 H 6.774656 10.869786 14.500042 8.468448 9.801758 48 H 7.116454 9.900796 12.364541 6.202471 8.289230 6 7 8 9 10 6 N 0.000000 7 N 5.225436 0.000000 8 N 7.050267 2.253771 0.000000 9 N 7.614864 10.960903 13.052505 0.000000 10 C 3.212909 2.969902 4.411970 10.375052 0.000000 11 C 2.488290 4.469062 5.834433 10.046980 1.555569 12 C 3.591465 2.427744 3.601604 10.460649 1.547727 13 C 4.647702 3.294063 4.151064 11.797955 1.531821 14 C 2.992494 5.403143 6.895993 10.063029 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534463 16 C 5.514794 4.082706 4.243459 12.911777 2.561604 17 C 5.450040 3.618984 4.525399 12.160079 2.551318 18 C 1.380655 6.098941 7.853615 6.862625 4.405110 19 C 6.840179 4.972826 4.702780 14.201574 3.854647 20 C 6.787301 4.587849 4.959852 13.510338 3.842455 21 C 6.101935 2.198886 1.322851 12.519038 3.526181 22 C 2.315797 6.493484 7.948836 7.761807 4.760198 23 C 7.360925 5.157954 5.022123 14.445947 4.320771 24 C 2.460633 6.875649 8.792443 5.387740 5.527067 25 C 6.532798 1.321996 1.355529 12.113487 4.072703 26 C 3.739854 8.073583 9.903213 4.831538 6.815544 27 C 2.842068 6.699899 8.797612 4.832293 5.589371 28 C 4.878062 8.966184 10.884470 3.509093 7.921493 29 C 4.226364 7.747387 9.885682 3.508811 6.890436 30 C 5.071045 8.819362 10.875548 2.595989 7.952718 31 C 6.474992 9.978993 12.060940 1.158047 9.282908 32 H 3.328710 4.933699 5.913545 10.941318 2.140811 33 H 3.035569 2.721107 4.204850 9.490066 2.159684 34 H 3.997295 3.302533 3.914456 11.068214 2.200611 35 H 2.751940 5.337231 7.093670 9.272354 2.809934 36 H 4.032508 5.492114 6.787149 11.025431 2.769148 37 H 3.215167 6.409173 7.848744 10.085248 3.494352 38 H 3.798428 2.055017 4.152595 9.742279 1.936750 39 H 5.212523 3.575990 4.907041 11.446027 2.725052 40 H 7.583231 5.776679 5.184910 15.052250 4.715167 41 H 7.523279 5.202278 5.604312 13.909066 4.717950 42 H 6.401582 3.226319 2.155171 13.074863 3.916611 43 H 3.358696 7.324084 8.676476 7.724956 5.770659 44 H 7.265918 2.101911 2.150991 12.362630 4.910843 45 H 4.092493 8.464411 10.136154 5.635981 7.100390 46 H 2.469767 5.934748 8.094358 5.651521 4.806293 47 H 5.842818 9.923058 11.779206 3.488884 8.902557 48 H 4.861654 7.895953 10.097132 3.487789 7.224962 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840828 4.494069 17 C 3.548588 3.660851 1.395490 3.583348 4.888747 18 C 3.670975 4.425061 5.880442 4.269868 2.216360 19 C 4.441305 4.372698 2.449608 4.854231 5.829411 20 C 4.723097 4.816308 2.436797 4.643021 6.144930 21 C 4.797912 2.527942 3.431163 6.002948 5.393955 22 C 3.914108 4.506137 6.162235 4.777045 2.434727 23 C 5.056846 5.074201 2.788950 5.161951 6.512714 24 C 4.940059 5.572666 7.019697 5.312335 3.585327 25 C 5.598239 3.473855 4.010415 6.515954 6.180185 26 C 6.159290 6.718071 8.317129 6.569302 4.720261 27 C 5.225247 5.824706 7.024814 5.364671 4.127748 28 C 7.354408 7.857639 9.422492 7.643540 5.971440 29 C 6.588628 7.106431 8.299051 6.631702 5.513393 30 C 7.537523 8.025867 9.413645 7.669403 6.301427 31 C 8.921441 9.363840 10.722228 8.981407 7.721564 32 H 1.095001 2.806552 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189736 2.642439 34 H 2.721663 1.089878 2.897595 4.203660 3.033424 35 H 2.160560 4.172269 3.510021 1.090488 2.737889 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722417 38 H 3.227527 2.449987 2.685905 3.766346 3.750256 39 H 3.735103 3.917189 2.133568 3.577498 4.908417 40 H 5.159418 5.044436 3.426072 5.645905 6.479878 41 H 5.604076 5.735669 3.423559 5.339431 6.999092 42 H 4.942014 2.860816 3.752138 6.229886 5.528751 43 H 4.948869 5.363847 7.158920 5.825762 3.494291 44 H 6.457708 4.456949 4.797636 7.243133 7.037785 45 H 6.334166 6.888170 8.583651 6.863381 4.839146 46 H 4.580902 5.215661 6.173645 4.623083 3.727996 47 H 8.291594 8.765665 10.410312 8.612314 6.866427 48 H 7.060378 7.543578 8.550329 6.972313 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767527 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402150 4.185288 6.870000 4.129247 4.805071 22 C 6.652198 7.247102 1.368375 8.007815 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910926 7.745814 1.475049 9.258181 9.116978 25 C 4.534316 4.153485 7.384584 5.130853 4.785852 26 C 9.125834 9.106618 2.508050 10.487313 10.473693 27 C 8.099325 7.516241 2.484396 9.395453 8.888559 28 C 10.321828 10.101028 3.778910 11.674714 11.479462 29 C 9.422819 8.687778 3.763815 10.700591 10.047392 30 C 10.454175 9.913476 4.266662 11.770943 11.286168 31 C 11.808174 11.139182 5.704587 13.109490 12.500499 32 H 2.765964 3.846650 4.315004 3.985917 4.811556 33 H 4.123121 4.471000 3.659859 5.449165 5.722601 34 H 2.942018 4.210123 4.680896 4.229876 5.209930 35 H 4.551441 3.774426 4.071501 5.567593 4.933465 36 H 3.381180 2.958794 5.335361 4.156247 3.803235 37 H 4.574382 4.589653 4.290031 5.532066 5.540543 38 H 3.962680 2.851452 4.917950 5.012592 4.165490 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656491 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335572 4.693689 7.095123 3.997574 5.204930 43 H 7.567754 8.282183 2.213694 8.914864 9.544958 44 H 5.408564 4.672781 8.125198 5.877514 5.188410 45 H 9.249261 9.498272 2.735439 10.614103 10.840234 46 H 7.330653 6.551159 2.673433 8.581853 7.912474 47 H 11.257846 11.134430 4.655182 12.619676 12.511554 48 H 9.762011 8.771665 4.633878 10.984094 10.096356 21 22 23 24 25 21 C 0.000000 22 C 6.837814 0.000000 23 C 4.756551 8.826140 0.000000 24 C 7.934577 2.536670 9.768390 0.000000 25 C 2.091530 7.702332 5.217799 8.162973 0.000000 26 C 9.018404 3.022557 11.072187 1.401369 9.328394 27 C 8.100323 3.766766 9.714150 1.400860 7.980636 28 C 10.094734 4.404357 12.174966 2.421965 10.202564 29 C 9.281133 4.948094 10.948983 2.422034 8.982075 30 C 10.212524 5.203012 12.118534 2.791751 10.044377 31 C 11.474874 6.616759 13.395557 4.229693 11.163339 32 H 4.769747 4.230483 4.838650 5.697222 5.924839 33 H 3.245723 3.817285 6.102043 4.692560 3.888682 34 H 2.642746 4.444871 5.188090 5.972095 4.134697 35 H 6.321333 4.870030 5.694102 4.863489 6.510867 36 H 5.984514 5.798458 4.302505 6.375353 6.461747 37 H 6.875135 4.677802 5.930647 5.330806 7.535791 38 H 3.770863 5.622288 5.056986 5.623111 3.250998 39 H 4.680497 7.217180 3.372257 7.354248 4.238031 40 H 4.581412 8.524509 2.163060 9.986854 5.829518 41 H 5.641846 9.388825 2.141541 9.781188 5.300074 42 H 1.081185 6.861992 4.882244 8.273783 3.152447 43 H 7.557581 1.079923 9.796760 2.941685 8.488377 44 H 3.135873 8.551679 5.751254 8.775029 1.080506 45 H 9.162974 2.726930 11.317273 2.161999 9.694873 46 H 7.454975 4.031110 8.803344 2.146696 7.218917 47 H 10.969178 5.068155 13.169609 3.406309 11.139322 48 H 9.610320 5.890343 11.100751 3.406712 9.086266 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805509 6.152550 8.075688 7.531568 8.391764 33 H 5.792718 4.971701 6.892162 6.216016 7.073058 34 H 7.002949 6.439710 8.235335 7.760986 8.568242 35 H 6.183877 4.662466 7.124316 5.845820 6.978318 36 H 7.651091 6.349426 8.708745 7.584968 8.678823 37 H 6.461453 5.534614 7.555080 6.775355 7.690705 38 H 6.962014 5.267260 7.824809 6.357215 7.560734 39 H 8.745050 6.945558 9.631530 8.025165 9.310937 40 H 11.157773 10.230837 12.393541 11.562810 12.578045 41 H 11.162445 9.422358 12.094511 10.502149 11.793637 42 H 9.287852 8.600884 10.443799 9.836384 10.691897 43 H 2.916089 4.304252 4.246766 5.302424 5.276892 44 H 9.947165 8.448700 10.720520 9.341188 10.442403 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398688 3.329163 0.000000 34 H 9.946935 2.562135 1.782539 0.000000 35 H 8.226900 3.061649 4.269612 4.699687 0.000000 36 H 9.963394 2.502390 4.747986 4.521842 1.777480 37 H 9.003305 2.488096 4.909167 4.831488 1.774752 38 H 8.741211 4.038719 2.568014 3.507107 3.450682 39 H 10.467927 4.301062 4.513786 4.670729 3.444610 40 H 13.943085 4.520721 6.127513 4.696261 6.453725 41 H 12.943849 5.785757 6.577198 6.217358 5.484668 42 H 12.000943 4.678419 3.636457 2.534656 6.707176 43 H 6.618956 5.166569 4.632182 5.206711 5.932628 44 H 11.473255 6.864981 4.778305 5.186492 7.124818 45 H 4.587349 6.825804 5.997176 7.006951 6.639308 46 H 4.600700 5.592621 4.468155 5.939848 3.822070 47 H 2.674358 8.951053 7.786847 9.075396 8.139042 48 H 2.673183 8.067997 6.701694 8.300876 6.074197 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963819 4.801232 0.000000 39 H 3.095574 4.632688 2.389881 0.000000 40 H 4.975482 6.200919 5.988354 4.955792 0.000000 41 H 4.460489 6.230148 4.724755 2.501792 4.297665 42 H 6.205213 6.991476 4.582162 5.346222 4.212512 43 H 6.842708 5.654935 6.600617 8.272138 9.365423 44 H 7.148530 8.296893 3.768045 4.598896 6.604832 45 H 7.950833 6.661185 7.482071 9.248863 11.196748 46 H 5.533339 4.945289 4.345994 5.923674 9.468862 47 H 9.689026 8.460606 8.859067 10.691132 13.301385 48 H 7.840452 7.199079 6.449733 8.003789 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127863 0.000000 43 H 10.431206 7.513243 0.000000 44 H 5.502913 4.168881 9.341034 0.000000 45 H 11.600604 9.310671 2.267049 10.392949 0.000000 46 H 8.400482 8.022870 4.774079 7.655366 4.295411 47 H 13.147643 11.271457 4.702731 11.667776 2.461252 48 H 10.446528 10.256068 6.322301 9.330881 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610358750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3477. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3477. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000705 -0.000003050 -0.000001981 2 9 0.000000483 -0.000002406 -0.000000154 3 9 -0.000000317 0.000001274 0.000000626 4 8 -0.000000339 0.000001403 0.000000666 5 7 0.000000089 -0.000001040 0.000002989 6 7 0.000000276 -0.000000166 -0.000001505 7 7 -0.000000464 0.000000099 0.000004063 8 7 -0.000000217 -0.000001150 0.000005274 9 7 -0.000000503 0.000002756 -0.000001095 10 6 -0.000000018 0.000000017 0.000000291 11 6 0.000000229 -0.000000490 -0.000001556 12 6 0.000000157 -0.000001328 0.000001481 13 6 -0.000000124 0.000000339 0.000000340 14 6 -0.000000042 0.000001029 -0.000002750 15 6 0.000000180 -0.000001194 -0.000001618 16 6 0.000000210 -0.000000884 0.000000160 17 6 -0.000000418 0.000001930 0.000000706 18 6 0.000000453 -0.000001050 -0.000001692 19 6 0.000000113 -0.000000602 0.000000270 20 6 -0.000000502 0.000002256 0.000000746 21 6 0.000000327 -0.000002127 0.000003952 22 6 0.000000736 -0.000002808 -0.000002090 23 6 -0.000000234 0.000000995 0.000000503 24 6 0.000000110 -0.000000306 -0.000001602 25 6 -0.000000157 0.000000137 0.000005221 26 6 0.000000191 -0.000001166 -0.000002075 27 6 -0.000000218 0.000001298 -0.000000875 28 6 0.000000192 -0.000000480 -0.000001622 29 6 -0.000000670 0.000002171 -0.000001061 30 6 -0.000000342 0.000001225 -0.000001239 31 6 0.000000038 0.000002202 -0.000001396 32 1 0.000000428 -0.000001439 -0.000001939 33 1 0.000000172 -0.000001445 0.000001604 34 1 0.000000472 -0.000002606 0.000001031 35 1 -0.000000258 0.000002002 -0.000002405 36 1 -0.000000131 0.000001478 -0.000002699 37 1 0.000000112 0.000000656 -0.000004025 38 1 -0.000000419 0.000001534 0.000001876 39 1 -0.000000645 0.000002893 0.000000822 40 1 0.000000312 -0.000001595 0.000000072 41 1 -0.000000768 0.000003472 0.000000999 42 1 0.000000410 -0.000003128 0.000003482 43 1 0.000000888 -0.000003746 -0.000002057 44 1 -0.000000623 0.000001047 0.000006212 45 1 0.000000664 -0.000002429 -0.000002456 46 1 -0.000000312 0.000002007 -0.000000741 47 1 0.000000390 -0.000001022 -0.000002214 48 1 -0.000000617 0.000003437 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 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 0.000000433 RMS 0.000000076 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= 2.00D-11 DEPred=-2.00D-11 R=-9.99D-01 Trust test=-9.99D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00254 0.00359 0.00497 0.00559 Eigenvalues --- 0.00855 0.00955 0.01268 0.01458 0.01496 Eigenvalues --- 0.01563 0.01832 0.01947 0.02089 0.02106 Eigenvalues --- 0.02149 0.02154 0.02187 0.02189 0.02194 Eigenvalues --- 0.02202 0.02208 0.02218 0.02226 0.02239 Eigenvalues --- 0.02272 0.02277 0.02282 0.02309 0.02467 Eigenvalues --- 0.02501 0.02562 0.02717 0.02846 0.04061 Eigenvalues --- 0.04881 0.05120 0.05343 0.05635 0.05690 Eigenvalues --- 0.05721 0.05839 0.06691 0.06921 0.07045 Eigenvalues --- 0.07789 0.08443 0.08715 0.09234 0.12371 Eigenvalues --- 0.14042 0.14945 0.15502 0.15955 0.15993 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16009 Eigenvalues --- 0.16036 0.16041 0.16097 0.16265 0.17252 Eigenvalues --- 0.17559 0.19753 0.20542 0.20778 0.22109 Eigenvalues --- 0.22460 0.22752 0.23122 0.23750 0.24081 Eigenvalues --- 0.24207 0.24516 0.24904 0.24987 0.25021 Eigenvalues --- 0.25406 0.25968 0.26056 0.26967 0.27817 Eigenvalues --- 0.28339 0.29076 0.29831 0.31022 0.31631 Eigenvalues --- 0.32598 0.33679 0.33989 0.34097 0.34555 Eigenvalues --- 0.34571 0.34631 0.34915 0.34958 0.35174 Eigenvalues --- 0.35474 0.35496 0.35536 0.35621 0.35656 Eigenvalues --- 0.35687 0.35757 0.35917 0.36161 0.36404 Eigenvalues --- 0.37245 0.40186 0.40734 0.42040 0.42465 Eigenvalues --- 0.42906 0.43407 0.44259 0.46006 0.46070 Eigenvalues --- 0.46566 0.46785 0.47325 0.47517 0.47672 Eigenvalues --- 0.48044 0.49031 0.49626 0.50246 0.52344 Eigenvalues --- 0.52886 0.53274 0.55061 0.56575 0.60381 Eigenvalues --- 0.63377 0.65865 1.29938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.39903483D-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: 0.30255 0.69745 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 0.00000 -0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 0.00000 -0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 -0.00000 0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 0.00000 1.92746 A22 1.89919 0.00000 -0.00000 0.00000 0.00000 1.89919 A23 1.87773 0.00000 0.00000 -0.00000 0.00000 1.87773 A24 1.89413 -0.00000 -0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 -0.00000 0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91788 0.00000 -0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 0.00000 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2.13964 0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 0.00000 -0.00000 2.21848 A57 1.92125 0.00000 -0.00000 0.00000 -0.00000 1.92125 A58 2.10963 -0.00000 0.00000 -0.00000 0.00000 2.10963 A59 2.25226 -0.00000 -0.00000 0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 -0.00000 0.00000 2.08191 A62 2.13463 -0.00000 -0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 -0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A65 2.07988 0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 -0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 0.00000 2.15754 A69 2.10626 0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09990 0.00000 -0.00000 0.00000 -0.00000 2.09990 A71 2.07696 -0.00000 0.00000 -0.00000 0.00000 2.07696 A72 2.10572 0.00000 -0.00000 0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.763182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550561 2.613070 2 9 0 -3.555508 -0.924494 1.740374 3 9 0 -6.938735 -0.986768 -1.491336 4 8 0 -0.783482 0.306938 -1.221741 5 7 0 -2.203944 2.004666 0.784558 6 7 0 1.569244 -1.036890 0.238652 7 7 0 -1.994789 2.742640 -0.325219 8 7 0 -3.829923 3.466259 0.764800 9 7 0 8.696933 0.780174 -1.731243 10 6 0 -1.506684 -0.179441 -0.116628 11 6 0 -0.867546 -1.537788 0.291040 12 6 0 -1.387872 0.834096 1.047023 13 6 0 -2.976268 -0.397498 -0.489792 14 6 0 -0.783494 -2.491107 -0.903672 15 6 0 0.498766 -1.349437 0.899631 16 6 0 -3.934638 -0.764445 0.453131 17 6 0 -3.420279 -0.237470 -1.803047 18 6 0 2.669162 -0.932605 1.066610 19 6 0 -5.270055 -0.968569 0.152854 20 6 0 -4.752032 -0.433270 -2.158134 21 6 0 -3.306804 2.438554 1.412955 22 6 0 2.416285 -1.173654 2.389636 23 6 0 -5.651808 -0.795552 -1.168966 24 6 0 3.973954 -0.574158 0.479410 25 6 0 -2.993644 3.608027 -0.292554 26 6 0 5.158128 -0.666385 1.223091 27 6 0 4.034355 -0.132051 -0.848484 28 6 0 6.375397 -0.316912 0.660536 29 6 0 5.247175 0.218431 -1.422419 30 6 0 6.421055 0.127671 -0.666453 31 6 0 7.681724 0.489091 -1.256171 32 1 0 -1.519434 -1.969352 1.057735 33 1 0 -0.343563 1.144352 1.131954 34 1 0 -1.718982 0.407367 1.993650 35 1 0 -0.125216 -2.073258 -1.666059 36 1 0 -1.773569 -2.651016 -1.336572 37 1 0 -0.383518 -3.455329 -0.583053 38 1 0 -1.026597 1.241778 -1.341640 39 1 0 -2.695066 0.039485 -2.559112 40 1 0 -5.980301 -1.249140 0.920335 41 1 0 -5.093594 -0.310057 -3.178665 42 1 0 -3.674882 1.985485 2.323014 43 1 0 3.095590 -1.143318 3.228599 44 1 0 -3.115185 4.364807 -1.054134 45 1 0 5.135386 -1.024884 2.246374 46 1 0 3.117507 -0.064861 -1.422015 47 1 0 7.289593 -0.391481 1.238426 48 1 0 5.290849 0.562746 -2.449569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531222 4.239656 6.295513 0.000000 5 N 4.975508 3.364564 6.045379 2.987512 0.000000 6 N 2.561245 5.341431 8.682227 3.077977 4.877091 7 N 5.885786 4.488919 6.301659 2.864203 1.349057 8 N 7.045056 4.506191 5.880842 4.817516 2.186425 9 N 9.345236 12.848359 15.737018 9.505883 11.254232 10 C 3.802579 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351364 2.387172 3.818180 12 C 3.569800 2.876113 6.369528 2.406341 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953230 4.138758 6.363597 2.816065 5.007971 15 C 1.744557 4.162279 7.820784 2.981268 4.309047 16 C 5.225259 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261034 9.942720 4.323629 5.696865 19 C 6.536647 2.337056 2.342687 4.862691 4.317432 20 C 7.373750 4.107473 2.352159 4.144167 4.593008 21 C 5.820243 3.388089 5.775695 4.225229 1.341433 22 C 1.715280 6.012149 10.129820 5.047049 5.833053 23 C 7.480530 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642353 11.096885 5.128688 6.701482 25 C 7.009126 4.999224 6.173570 4.079877 2.086759 26 C 4.698481 8.732793 12.401808 6.498254 7.843910 27 C 4.972887 8.058298 11.025085 4.852173 6.793287 28 C 6.073749 10.007902 13.503532 7.428440 8.888768 29 C 6.290309 9.423204 12.245556 6.034644 7.973741 30 C 6.755955 10.316574 13.431545 7.228129 8.945342 31 C 8.189651 11.715498 14.696641 8.467236 10.207250 32 H 2.789400 2.388163 6.068941 3.304411 4.041782 33 H 3.266421 3.868707 7.410777 2.536666 2.078904 34 H 3.217478 2.282724 6.429195 3.350222 2.061178 35 H 4.400463 4.968939 6.901813 2.509196 5.191926 36 H 4.818616 3.952694 5.428868 3.121370 5.134179 37 H 3.891812 4.675999 7.063260 3.836997 5.915729 38 H 5.159589 4.537283 6.319984 0.973348 2.547324 39 H 6.418938 4.489454 4.494670 2.348243 3.909381 40 H 6.954115 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423574 42 H 5.677800 2.970135 5.834063 4.872680 2.128586 43 H 2.451421 6.819077 11.090084 6.079142 6.630852 44 H 7.964976 5.998322 6.591664 4.683079 3.127525 45 H 4.424148 8.706191 12.639474 6.988174 8.073465 46 H 4.904784 7.434300 10.098650 3.923782 6.121253 47 H 6.774657 10.869787 14.500044 8.468456 9.801773 48 H 7.116452 9.900785 12.364543 6.202459 8.289187 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050261 2.253771 0.000000 9 N 7.614865 10.960889 13.052487 0.000000 10 C 3.212907 2.969902 4.411971 10.375049 0.000000 11 C 2.488290 4.469062 5.834433 10.046981 1.555569 12 C 3.591460 2.427744 3.601604 10.460638 1.547727 13 C 4.647701 3.294063 4.151066 11.797954 1.531821 14 C 2.992495 5.403143 6.895994 10.063034 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534462 16 C 5.514793 4.082706 4.243460 12.911774 2.561604 17 C 5.450041 3.618985 4.525401 12.160082 2.551318 18 C 1.380655 6.098938 7.853610 6.862625 4.405110 19 C 6.840178 4.972826 4.702782 14.201573 3.854647 20 C 6.787302 4.587850 4.959854 13.510342 3.842455 21 C 6.101929 2.198886 1.322852 12.519022 3.526181 22 C 2.315797 6.493487 7.948836 7.761806 4.760200 23 C 7.360925 5.157955 5.022125 14.445949 4.320771 24 C 2.460633 6.875643 8.792435 5.387740 5.527065 25 C 6.532793 1.321996 1.355529 12.113471 4.072704 26 C 3.739851 8.073596 9.903224 4.831538 6.815547 27 C 2.842072 6.699868 8.797579 4.832293 5.589362 28 C 4.878060 8.966192 10.884476 3.509093 7.921495 29 C 4.226366 7.747356 9.885648 3.508811 6.890428 30 C 5.071045 8.819351 10.875533 2.595989 7.952715 31 C 6.474993 9.978981 12.060923 1.158047 9.282905 32 H 3.328711 4.933700 5.913547 10.941319 2.140811 33 H 3.035562 2.721108 4.204850 9.490052 2.159684 34 H 3.997289 3.302533 3.914456 11.068202 2.200610 35 H 2.751941 5.337230 7.093672 9.272359 2.809934 36 H 4.032509 5.492113 6.787151 11.025436 2.769147 37 H 3.215171 6.409173 7.848745 10.085257 3.494352 38 H 3.798426 2.055017 4.152595 9.742274 1.936751 39 H 5.212524 3.575990 4.907042 11.446031 2.725052 40 H 7.583229 5.776679 5.184911 15.052248 4.715167 41 H 7.523281 5.202279 5.604314 13.909072 4.717950 42 H 6.401576 3.226319 2.155171 13.074845 3.916611 43 H 3.358696 7.324087 8.676476 7.724953 5.770661 44 H 7.265914 2.101911 2.150991 12.362613 4.910844 45 H 4.092488 8.464439 10.136182 5.635982 7.100397 46 H 2.469773 5.934694 8.094304 5.651521 4.806278 47 H 5.842816 9.923077 11.779224 3.488884 8.902562 48 H 4.861657 7.895905 10.097081 3.487789 7.224950 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840831 4.494068 17 C 3.548588 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425057 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854235 5.829410 20 C 4.723097 4.816308 2.436797 4.643023 6.144930 21 C 4.797912 2.527942 3.431164 6.002950 5.393954 22 C 3.914108 4.506137 6.162236 4.777044 2.434727 23 C 5.056847 5.074201 2.788950 5.161954 6.512714 24 C 4.940059 5.572659 7.019696 5.312337 3.585327 25 C 5.598240 3.473855 4.010416 6.515955 6.180185 26 C 6.159287 6.718077 8.317131 6.569293 4.720259 27 C 5.225250 5.824682 7.024809 5.364686 4.127750 28 C 7.354407 7.857642 9.422494 7.643534 5.971438 29 C 6.588631 7.106408 8.299046 6.631717 5.513394 30 C 7.537523 8.025857 9.413644 7.669407 6.301427 31 C 8.921441 9.363829 10.722227 8.981412 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642437 34 H 2.721663 1.089878 2.897595 4.203661 3.033421 35 H 2.160560 4.172268 3.510024 1.090488 2.737889 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449987 2.685905 3.766344 3.750256 39 H 3.735102 3.917189 2.133568 3.577497 4.908418 40 H 5.159418 5.044436 3.426072 5.645909 6.479876 41 H 5.604075 5.735670 3.423559 5.339432 6.999092 42 H 4.942014 2.860816 3.752140 6.229888 5.528749 43 H 4.948869 5.363848 7.158920 5.825761 3.494292 44 H 6.457709 4.456949 4.797638 7.243133 7.037785 45 H 6.334160 6.888188 8.583655 6.863362 4.839142 46 H 4.580909 5.215622 6.173636 4.623112 3.728000 47 H 8.291590 8.765675 10.410315 8.612302 6.866425 48 H 7.060383 7.543546 8.550322 6.972335 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767528 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402152 4.185289 6.869995 4.129249 4.805073 22 C 6.652197 7.247104 1.368375 8.007813 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745815 1.475049 9.258180 9.116979 25 C 4.534317 4.153487 7.384581 5.130855 4.785854 26 C 9.125834 9.106622 2.508050 10.487313 10.473696 27 C 8.099319 7.516240 2.484395 9.395450 8.888560 28 C 10.321828 10.101031 3.778910 11.674714 11.479465 29 C 9.422814 8.687778 3.763815 10.700588 10.047394 30 C 10.454172 9.913478 4.266661 11.770942 11.286170 31 C 11.808172 11.139185 5.704587 13.109489 12.500503 32 H 2.765964 3.846648 4.315004 3.985916 4.811554 33 H 4.123121 4.471001 3.659854 5.449165 5.722602 34 H 2.942018 4.210123 4.680890 4.229875 5.209930 35 H 4.551445 3.774430 4.071501 5.567598 4.933469 36 H 3.381185 2.958794 5.335361 4.156252 3.803236 37 H 4.574384 4.589654 4.290033 5.532068 5.540544 38 H 3.962680 2.851453 4.917951 5.012593 4.165490 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335574 4.693691 7.095117 3.997575 5.204932 43 H 7.567752 8.282184 2.213693 8.914861 9.544958 44 H 5.408565 4.672783 8.125195 5.877515 5.188412 45 H 9.249264 9.498275 2.735438 10.614103 10.840236 46 H 7.330644 6.551155 2.673433 8.581847 7.912474 47 H 11.257848 11.134435 4.655182 12.619677 12.511558 48 H 9.762003 8.771664 4.633878 10.984089 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756553 8.826139 0.000000 24 C 7.934568 2.536669 9.768390 0.000000 25 C 2.091530 7.702334 5.217801 8.162967 0.000000 26 C 9.018413 3.022558 11.072188 1.401369 9.328407 27 C 8.100292 3.766763 9.714149 1.400860 7.980602 28 C 10.094739 4.404358 12.174968 2.421965 10.202572 29 C 9.281101 4.948091 10.948983 2.422034 8.982041 30 C 10.212510 5.203010 12.118535 2.791751 10.044364 31 C 11.474858 6.616758 13.395558 4.229693 11.163324 32 H 4.769749 4.230482 4.838648 5.697222 5.924841 33 H 3.245723 3.817286 6.102043 4.692552 3.888682 34 H 2.642746 4.444869 5.188089 5.972088 4.134697 35 H 6.321335 4.870029 5.694107 4.863490 6.510868 36 H 5.984516 5.798457 4.302509 6.375355 6.461748 37 H 6.875137 4.677801 5.930648 5.330810 7.535791 38 H 3.770863 5.622292 5.056986 5.623109 3.250999 39 H 4.680498 7.217182 3.372257 7.354251 4.238033 40 H 4.581413 8.524506 2.163060 9.986851 5.829520 41 H 5.641848 9.388826 2.141541 9.781191 5.300077 42 H 1.081185 6.861990 4.882246 8.273774 3.152447 43 H 7.557580 1.079923 9.796759 2.941684 8.488378 44 H 3.135873 8.551682 5.751256 8.775023 1.080506 45 H 9.162999 2.726934 11.317274 2.161999 9.694903 46 H 7.454925 4.031107 8.803342 2.146696 7.218862 47 H 10.969192 5.068157 13.169612 3.406309 11.139342 48 H 9.610275 5.890340 11.100750 3.406711 9.086214 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805506 6.152554 8.075685 7.531571 8.391764 33 H 5.792727 4.971670 6.892166 6.215988 7.073045 34 H 7.002953 6.439688 8.235336 7.760964 8.568231 35 H 6.183867 4.662482 7.124309 5.845835 6.978322 36 H 7.651082 6.349440 8.708739 7.584982 8.678827 37 H 6.461440 5.534639 7.555072 6.775378 7.690713 38 H 6.962023 5.267243 7.824816 6.357199 7.560730 39 H 8.745054 6.945558 9.631535 8.025166 9.310940 40 H 11.157772 10.230833 12.393540 11.562806 12.578042 41 H 11.162448 9.422361 12.094515 10.502153 11.793641 42 H 9.287859 8.600854 10.443801 9.836353 10.691882 43 H 2.916092 4.304247 4.246767 5.302419 5.276889 44 H 9.947179 8.448665 10.720529 9.341153 10.442390 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398675 3.329165 0.000000 34 H 9.946923 2.562138 1.782539 0.000000 35 H 8.226904 3.061649 4.269610 4.699687 0.000000 36 H 9.963398 2.502391 4.747985 4.521843 1.777480 37 H 9.003314 2.488096 4.909166 4.831489 1.774752 38 H 8.741207 4.038719 2.568014 3.507107 3.450681 39 H 10.467931 4.301060 4.513786 4.670729 3.444613 40 H 13.943083 4.520721 6.127512 4.696260 6.453730 41 H 12.943855 5.785755 6.577198 6.217358 5.484672 42 H 12.000927 4.678421 3.636456 2.534656 6.707177 43 H 6.618953 5.166569 4.632184 5.206710 5.932627 44 H 11.473240 6.864983 4.778305 5.186492 7.124819 45 H 4.587350 6.825798 5.997199 7.006966 6.639289 46 H 4.600700 5.592627 4.468105 5.939814 3.822103 47 H 2.674357 8.951050 7.786860 9.075403 8.139029 48 H 2.673183 8.068002 6.701654 8.300847 6.074221 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801231 0.000000 39 H 3.095571 4.632687 2.389881 0.000000 40 H 4.975488 6.200921 5.988355 4.955792 0.000000 41 H 4.460489 6.230149 4.724756 2.501792 4.297665 42 H 6.205217 6.991478 4.582162 5.346224 4.212513 43 H 6.842708 5.654934 6.600621 8.272141 9.365419 44 H 7.148530 8.296894 3.768046 4.598898 6.604833 45 H 7.950815 6.661158 7.482088 9.248868 11.196748 46 H 5.533365 4.945332 4.345960 5.923672 9.468856 47 H 9.689015 8.460590 8.859080 10.691139 13.301385 48 H 7.840474 7.199114 6.449707 8.003789 11.902857 41 42 43 44 45 41 H 0.000000 42 H 6.127865 0.000000 43 H 10.431207 7.513240 0.000000 44 H 5.502916 4.168881 9.341037 0.000000 45 H 11.600606 9.310693 2.267060 10.392981 0.000000 46 H 8.400484 8.022825 4.774072 7.655309 4.295411 47 H 13.147648 11.271469 4.702734 11.667798 2.461253 48 H 10.446532 10.256026 6.322294 9.330826 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612212766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000840 -0.000003331 -0.000001985 2 9 0.000000509 -0.000002426 -0.000000115 3 9 -0.000000294 0.000001279 0.000000625 4 8 -0.000000330 0.000001422 0.000000689 5 7 -0.000000010 -0.000001183 0.000003166 6 7 0.000000043 -0.000000286 -0.000001573 7 7 -0.000000162 0.000000291 0.000003922 8 7 0.000000061 -0.000001256 0.000005413 9 7 -0.000000535 0.000002735 -0.000001085 10 6 -0.000000035 0.000000013 0.000000234 11 6 0.000000168 -0.000000438 -0.000001564 12 6 0.000000214 -0.000001424 0.000001451 13 6 -0.000000085 0.000000355 0.000000368 14 6 -0.000000032 0.000001034 -0.000002741 15 6 0.000000405 -0.000000923 -0.000001697 16 6 0.000000150 -0.000000873 0.000000103 17 6 -0.000000418 0.000001922 0.000000680 18 6 0.000000259 -0.000001213 -0.000001712 19 6 0.000000118 -0.000000608 0.000000233 20 6 -0.000000513 0.000002262 0.000000754 21 6 0.000000061 -0.000001945 0.000003853 22 6 0.000000636 -0.000002634 -0.000001819 23 6 -0.000000242 0.000000978 0.000000561 24 6 0.000000232 -0.000000325 -0.000001576 25 6 -0.000000491 0.000000035 0.000005221 26 6 0.000000424 -0.000001098 -0.000001960 27 6 -0.000000206 0.000001328 -0.000001150 28 6 0.000000161 -0.000000328 -0.000001902 29 6 -0.000000303 0.000002100 -0.000000911 30 6 -0.000000198 0.000001274 -0.000001342 31 6 -0.000000336 0.000002100 -0.000001213 32 1 0.000000411 -0.000001438 -0.000001921 33 1 0.000000190 -0.000001420 0.000001592 34 1 0.000000455 -0.000002583 0.000001036 35 1 -0.000000266 0.000002004 -0.000002385 36 1 -0.000000138 0.000001483 -0.000002694 37 1 0.000000107 0.000000662 -0.000004023 38 1 -0.000000433 0.000001545 0.000001877 39 1 -0.000000643 0.000002907 0.000000825 40 1 0.000000324 -0.000001599 0.000000063 41 1 -0.000000773 0.000003483 0.000000988 42 1 0.000000441 -0.000003135 0.000003423 43 1 0.000000885 -0.000003724 -0.000002063 44 1 -0.000000580 0.000001028 0.000006225 45 1 0.000000625 -0.000002366 -0.000002419 46 1 -0.000000365 0.000001935 -0.000000749 47 1 0.000000330 -0.000000974 -0.000002182 48 1 -0.000000659 0.000003353 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000032 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= -8.64D-12 DEPred=-3.76D-11 R= 2.30D-01 Trust test= 2.30D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00105 0.00263 0.00319 0.00460 0.00574 Eigenvalues --- 0.00836 0.00956 0.01313 0.01445 0.01496 Eigenvalues --- 0.01562 0.01831 0.01945 0.02089 0.02105 Eigenvalues --- 0.02148 0.02153 0.02186 0.02188 0.02195 Eigenvalues --- 0.02202 0.02208 0.02217 0.02223 0.02239 Eigenvalues --- 0.02273 0.02278 0.02283 0.02309 0.02468 Eigenvalues --- 0.02501 0.02612 0.02713 0.02842 0.04060 Eigenvalues --- 0.04883 0.05132 0.05347 0.05637 0.05688 Eigenvalues --- 0.05722 0.05824 0.06716 0.07031 0.07152 Eigenvalues --- 0.07816 0.08483 0.08733 0.09230 0.12415 Eigenvalues --- 0.14032 0.14909 0.15403 0.15965 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16010 Eigenvalues --- 0.16037 0.16040 0.16098 0.16282 0.17256 Eigenvalues --- 0.17646 0.19852 0.20369 0.20541 0.22107 Eigenvalues --- 0.22447 0.22751 0.23125 0.23737 0.24094 Eigenvalues --- 0.24225 0.24563 0.24908 0.24984 0.25023 Eigenvalues --- 0.25432 0.25969 0.26092 0.27020 0.27850 Eigenvalues --- 0.28371 0.29069 0.29823 0.31015 0.31638 Eigenvalues --- 0.32555 0.33665 0.34042 0.34107 0.34556 Eigenvalues --- 0.34571 0.34639 0.34902 0.34959 0.35199 Eigenvalues --- 0.35473 0.35496 0.35544 0.35628 0.35653 Eigenvalues --- 0.35689 0.35778 0.35916 0.36169 0.36421 Eigenvalues --- 0.37313 0.40111 0.40839 0.42042 0.42514 Eigenvalues --- 0.42904 0.43390 0.44301 0.46072 0.46122 Eigenvalues --- 0.46583 0.46832 0.47368 0.47501 0.47661 Eigenvalues --- 0.48062 0.49190 0.49642 0.50438 0.52357 Eigenvalues --- 0.52891 0.53330 0.55068 0.56580 0.60472 Eigenvalues --- 0.63478 0.65906 1.30001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.74109413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75042 0.24958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 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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 0.000006 0.000004 NO Predicted change in Energy=-5.142327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550564 2.613069 2 9 0 -3.555510 -0.924497 1.740372 3 9 0 -6.938733 -0.986768 -1.491340 4 8 0 -0.783482 0.306941 -1.221739 5 7 0 -2.203946 2.004666 0.784561 6 7 0 1.569244 -1.036891 0.238652 7 7 0 -1.994792 2.742640 -0.325216 8 7 0 -3.829924 3.466260 0.764807 9 7 0 8.696934 0.780171 -1.731245 10 6 0 -1.506684 -0.179440 -0.116627 11 6 0 -0.867546 -1.537787 0.291040 12 6 0 -1.387873 0.834095 1.047025 13 6 0 -2.976267 -0.397497 -0.489793 14 6 0 -0.783494 -2.491105 -0.903674 15 6 0 0.498766 -1.349437 0.899630 16 6 0 -3.934638 -0.764446 0.453129 17 6 0 -3.420278 -0.237468 -1.803048 18 6 0 2.669162 -0.932605 1.066609 19 6 0 -5.270055 -0.968571 0.152851 20 6 0 -4.752030 -0.433268 -2.158136 21 6 0 -3.306804 2.438554 1.412960 22 6 0 2.416285 -1.173653 2.389636 23 6 0 -5.651807 -0.795552 -1.168969 24 6 0 3.973954 -0.574159 0.479410 25 6 0 -2.993646 3.608028 -0.292548 26 6 0 5.158128 -0.666375 1.223093 27 6 0 4.034356 -0.132063 -0.848488 28 6 0 6.375397 -0.316902 0.660539 29 6 0 5.247177 0.218419 -1.422424 30 6 0 6.421056 0.127669 -0.666454 31 6 0 7.681724 0.489089 -1.256173 32 1 0 -1.519434 -1.969353 1.057734 33 1 0 -0.343565 1.144352 1.131957 34 1 0 -1.718984 0.407365 1.993651 35 1 0 -0.125216 -2.073255 -1.666061 36 1 0 -1.773569 -2.651014 -1.336574 37 1 0 -0.383518 -3.455327 -0.583056 38 1 0 -1.026598 1.241781 -1.341638 39 1 0 -2.695065 0.039489 -2.559111 40 1 0 -5.980302 -1.249143 0.920331 41 1 0 -5.093592 -0.310054 -3.178667 42 1 0 -3.674881 1.985485 2.323020 43 1 0 3.095590 -1.143317 3.228599 44 1 0 -3.115188 4.364808 -1.054129 45 1 0 5.135384 -1.024864 2.246380 46 1 0 3.117510 -0.064881 -1.422022 47 1 0 7.289591 -0.391463 1.238431 48 1 0 5.290852 0.562724 -2.449577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531222 4.239656 6.295513 0.000000 5 N 4.975510 3.364564 6.045380 2.987512 0.000000 6 N 2.561245 5.341432 8.682227 3.077977 4.877094 7 N 5.885787 4.488918 6.301658 2.864203 1.349057 8 N 7.045057 4.506193 5.880847 4.817517 2.186425 9 N 9.345237 12.848361 15.737017 9.505884 11.254236 10 C 3.802580 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569802 2.876113 6.369529 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826808 14 C 3.953230 4.138757 6.363596 2.816066 5.007971 15 C 1.744557 4.162280 7.820784 2.981267 4.309048 16 C 5.225260 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261035 9.942720 4.323628 5.696866 19 C 6.536648 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144167 4.593008 21 C 5.820244 3.388091 5.775699 4.225230 1.341433 22 C 1.715280 6.012150 10.129820 5.047048 5.833052 23 C 7.480532 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642355 11.096885 5.128688 6.701485 25 C 7.009128 4.999224 6.173570 4.079877 2.086759 26 C 4.698480 8.732793 12.401808 6.498252 7.843908 27 C 4.972887 8.058301 11.025084 4.852176 6.793296 28 C 6.073749 10.007902 13.503531 7.428438 8.888767 29 C 6.290310 9.423207 12.245556 6.034646 7.973750 30 C 6.755956 10.316575 13.431544 7.228129 8.945346 31 C 8.189651 11.715500 14.696640 8.467236 10.207254 32 H 2.789401 2.388163 6.068942 3.304412 4.041782 33 H 3.266422 3.868707 7.410777 2.536666 2.078904 34 H 3.217480 2.282725 6.429195 3.350222 2.061178 35 H 4.400462 4.968938 6.901811 2.509196 5.191926 36 H 4.818616 3.952692 5.428866 3.121371 5.134179 37 H 3.891812 4.675998 7.063258 3.836997 5.915730 38 H 5.159590 4.537283 6.319983 0.973348 2.547324 39 H 6.418938 4.489454 4.494670 2.348243 3.909381 40 H 6.954117 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423574 42 H 5.677801 2.970139 5.834070 4.872681 2.128586 43 H 2.451421 6.819078 11.090084 6.079141 6.630851 44 H 7.964977 5.998322 6.591663 4.683079 3.127525 45 H 4.424148 8.706190 12.639474 6.988171 8.073458 46 H 4.904785 7.434304 10.098649 3.923787 6.121268 47 H 6.774657 10.869787 14.500043 8.468454 9.801769 48 H 7.116453 9.900788 12.364542 6.202462 8.289199 6 7 8 9 10 6 N 0.000000 7 N 5.225433 0.000000 8 N 7.050264 2.253771 0.000000 9 N 7.614865 10.960894 13.052490 0.000000 10 C 3.212908 2.969901 4.411972 10.375050 0.000000 11 C 2.488290 4.469062 5.834435 10.046981 1.555570 12 C 3.591462 2.427744 3.601604 10.460642 1.547727 13 C 4.647702 3.294062 4.151069 11.797954 1.531821 14 C 2.992494 5.403142 6.895996 10.063033 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534463 16 C 5.514793 4.082705 4.243464 12.911775 2.561604 17 C 5.450041 3.618983 4.525405 12.160081 2.551318 18 C 1.380655 6.098940 7.853611 6.862625 4.405110 19 C 6.840178 4.972824 4.702786 14.201573 3.854647 20 C 6.787301 4.587848 4.959859 13.510340 3.842455 21 C 6.101931 2.198886 1.322852 12.519025 3.526183 22 C 2.315797 6.493486 7.948835 7.761806 4.760199 23 C 7.360925 5.157953 5.022130 14.445948 4.320771 24 C 2.460633 6.875646 8.792437 5.387740 5.527066 25 C 6.532795 1.321996 1.355529 12.113475 4.072704 26 C 3.739852 8.073593 9.903220 4.831538 6.815546 27 C 2.842071 6.699878 8.797588 4.832293 5.589364 28 C 4.878061 8.966190 10.884473 3.509093 7.921495 29 C 4.226365 7.747365 9.885657 3.508811 6.890431 30 C 5.071045 8.819354 10.875536 2.595989 7.952716 31 C 6.474993 9.978985 12.060927 1.158047 9.282906 32 H 3.328710 4.933699 5.913548 10.941319 2.140811 33 H 3.035565 2.721108 4.204849 9.490056 2.159684 34 H 3.997292 3.302533 3.914456 11.068206 2.200611 35 H 2.751940 5.337230 7.093674 9.272357 2.809934 36 H 4.032509 5.492112 6.787153 11.025435 2.769147 37 H 3.215170 6.409172 7.848747 10.085256 3.494352 38 H 3.798428 2.055016 4.152596 9.742276 1.936750 39 H 5.212524 3.575989 4.907046 11.446030 2.725052 40 H 7.583230 5.776678 5.184915 15.052249 4.715167 41 H 7.523280 5.202277 5.604320 13.909070 4.717950 42 H 6.401578 3.226319 2.155171 13.074848 3.916613 43 H 3.358696 7.324087 8.676474 7.724954 5.770660 44 H 7.265916 2.101911 2.150991 12.362618 4.910844 45 H 4.092490 8.464431 10.136173 5.635982 7.100395 46 H 2.469771 5.934711 8.094320 5.651522 4.806282 47 H 5.842817 9.923072 11.779217 3.488884 8.902561 48 H 4.861657 7.895920 10.097095 3.487790 7.224954 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494068 17 C 3.548588 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425059 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854233 5.829411 20 C 4.723097 4.816308 2.436798 4.643022 6.144930 21 C 4.797914 2.527942 3.431167 6.002951 5.393955 22 C 3.914108 4.506137 6.162235 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161953 6.512714 24 C 4.940059 5.572662 7.019697 5.312336 3.585327 25 C 5.598240 3.473855 4.010416 6.515955 6.180185 26 C 6.159288 6.718075 8.317130 6.569296 4.720260 27 C 5.225249 5.824689 7.024811 5.364682 4.127749 28 C 7.354407 7.857641 9.422493 7.643535 5.971439 29 C 6.588630 7.106414 8.299048 6.631713 5.513394 30 C 7.537523 8.025860 9.413644 7.669406 6.301427 31 C 8.921441 9.363832 10.722228 8.981411 7.721564 32 H 1.095001 2.806554 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897595 4.203661 3.033422 35 H 2.160560 4.172268 3.510023 1.090488 2.737889 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685905 3.766345 3.750257 39 H 3.735102 3.917189 2.133568 3.577497 4.908418 40 H 5.159418 5.044436 3.426072 5.645907 6.479877 41 H 5.604075 5.735670 3.423559 5.339431 6.999092 42 H 4.942016 2.860816 3.752144 6.229890 5.528750 43 H 4.948869 5.363847 7.158920 5.825762 3.494292 44 H 6.457709 4.456949 4.797637 7.243133 7.037786 45 H 6.334162 6.888183 8.583654 6.863368 4.839143 46 H 4.580907 5.215633 6.173638 4.623103 3.727999 47 H 8.291592 8.765672 10.410314 8.612306 6.866426 48 H 7.060381 7.543556 8.550324 6.972329 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767527 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402155 4.185293 6.869996 4.129253 4.805077 22 C 6.652197 7.247103 1.368375 8.007814 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910925 7.745814 1.475049 9.258180 9.116979 25 C 4.534317 4.153488 7.384582 5.130855 4.785855 26 C 9.125834 9.106620 2.508050 10.487313 10.473695 27 C 8.099321 7.516241 2.484396 9.395451 8.888560 28 C 10.321828 10.101030 3.778910 11.674714 11.479464 29 C 9.422816 8.687778 3.763815 10.700589 10.047393 30 C 10.454173 9.913477 4.266661 11.770942 11.286169 31 C 11.808173 11.139184 5.704587 13.109489 12.500501 32 H 2.765964 3.846649 4.315004 3.985917 4.811554 33 H 4.123121 4.471001 3.659856 5.449165 5.722602 34 H 2.942018 4.210123 4.680892 4.229876 5.209930 35 H 4.551444 3.774429 4.071500 5.567597 4.933468 36 H 3.381183 2.958793 5.335361 4.156251 3.803235 37 H 4.574383 4.589653 4.290032 5.532067 5.540543 38 H 3.962680 2.851452 4.917952 5.012592 4.165490 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335579 4.693696 7.095118 3.997582 5.204938 43 H 7.567753 8.282183 2.213694 8.914862 9.544958 44 H 5.408565 4.672783 8.125197 5.877515 5.188412 45 H 9.249263 9.498274 2.735438 10.614103 10.840236 46 H 7.330647 6.551156 2.673433 8.581849 7.912474 47 H 11.257848 11.134433 4.655182 12.619677 12.511557 48 H 9.762005 8.771664 4.633878 10.984090 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756557 8.826139 0.000000 24 C 7.934570 2.536669 9.768390 0.000000 25 C 2.091530 7.702333 5.217801 8.162969 0.000000 26 C 9.018409 3.022558 11.072188 1.401369 9.328403 27 C 8.100300 3.766764 9.714149 1.400860 7.980612 28 C 10.094736 4.404358 12.174968 2.421965 10.202569 29 C 9.281110 4.948092 10.948983 2.422034 8.982051 30 C 10.212513 5.203011 12.118535 2.791751 10.044368 31 C 11.474862 6.616758 13.395558 4.229693 11.163328 32 H 4.769750 4.230483 4.838649 5.697222 5.924841 33 H 3.245722 3.817286 6.102043 4.692554 3.888682 34 H 2.642746 4.444870 5.188089 5.972090 4.134697 35 H 6.321336 4.870029 5.694105 4.863489 6.510868 36 H 5.984518 5.798457 4.302507 6.375354 6.461748 37 H 6.875138 4.677802 5.930647 5.330809 7.535792 38 H 3.770864 5.622292 5.056985 5.623110 3.250999 39 H 4.680501 7.217181 3.372257 7.354250 4.238034 40 H 4.581417 8.524507 2.163060 9.986852 5.829520 41 H 5.641852 9.388826 2.141541 9.781190 5.300078 42 H 1.081185 6.861989 4.882253 8.273775 3.152447 43 H 7.557578 1.079923 9.796759 2.941684 8.488377 44 H 3.135873 8.551681 5.751256 8.775025 1.080506 45 H 9.162991 2.726933 11.317274 2.161999 9.694895 46 H 7.454940 4.031108 8.803343 2.146696 7.218878 47 H 10.969187 5.068156 13.169611 3.406309 11.139336 48 H 9.610287 5.890341 11.100750 3.406712 9.086229 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152553 8.075686 7.531570 8.391764 33 H 5.792724 4.971679 6.892165 6.215996 7.073049 34 H 7.002952 6.439695 8.235336 7.760971 8.568235 35 H 6.183869 4.662477 7.124311 5.845830 6.978320 36 H 7.651085 6.349436 8.708741 7.584977 8.678825 37 H 6.461445 5.534632 7.555076 6.775372 7.690711 38 H 6.962021 5.267248 7.824815 6.357204 7.560732 39 H 8.745053 6.945558 9.631533 8.025165 9.310939 40 H 11.157773 10.230834 12.393540 11.562807 12.578043 41 H 11.162447 9.422360 12.094513 10.502151 11.793640 42 H 9.287855 8.600862 10.443798 9.836361 10.691884 43 H 2.916091 4.304248 4.246767 5.302421 5.276890 44 H 9.947175 8.448676 10.720527 9.341163 10.442394 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398679 3.329164 0.000000 34 H 9.946927 2.562137 1.782539 0.000000 35 H 8.226903 3.061649 4.269611 4.699687 0.000000 36 H 9.963397 2.502391 4.747985 4.521843 1.777480 37 H 9.003313 2.488096 4.909167 4.831489 1.774752 38 H 8.741208 4.038719 2.568015 3.507107 3.450681 39 H 10.467929 4.301061 4.513786 4.670729 3.444612 40 H 13.943083 4.520721 6.127512 4.696260 6.453728 41 H 12.943853 5.785756 6.577199 6.217358 5.484671 42 H 12.000930 4.678423 3.636455 2.534656 6.707180 43 H 6.618954 5.166569 4.632183 5.206710 5.932627 44 H 11.473245 6.864982 4.778306 5.186492 7.124819 45 H 4.587350 6.825800 5.997192 7.006962 6.639294 46 H 4.600700 5.592625 4.468120 5.939825 3.822093 47 H 2.674358 8.951051 7.786856 9.075401 8.139033 48 H 2.673183 8.068001 6.701666 8.300856 6.074214 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801232 0.000000 39 H 3.095571 4.632687 2.389881 0.000000 40 H 4.975486 6.200920 5.988354 4.955792 0.000000 41 H 4.460488 6.230147 4.724755 2.501792 4.297665 42 H 6.205219 6.991480 4.582163 5.346228 4.212520 43 H 6.842708 5.654936 6.600620 8.272140 9.365421 44 H 7.148530 8.296894 3.768046 4.598898 6.604833 45 H 7.950821 6.661166 7.482083 9.248866 11.196748 46 H 5.533357 4.945320 4.345970 5.923672 9.468858 47 H 9.689019 8.460596 8.859077 10.691136 13.301385 48 H 7.840467 7.199105 6.449714 8.003789 11.902858 41 42 43 44 45 41 H 0.000000 42 H 6.127871 0.000000 43 H 10.431207 7.513238 0.000000 44 H 5.502916 4.168881 9.341036 0.000000 45 H 11.600605 9.310685 2.267057 10.392972 0.000000 46 H 8.400483 8.022837 4.774073 7.655326 4.295411 47 H 13.147646 11.271463 4.702733 11.667792 2.461253 48 H 10.446530 10.256037 6.322296 9.330843 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610085257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000774 -0.000003013 -0.000001922 2 9 0.000000520 -0.000002423 -0.000000096 3 9 -0.000000303 0.000001283 0.000000629 4 8 -0.000000310 0.000001364 0.000000678 5 7 0.000000009 -0.000001241 0.000003315 6 7 0.000000013 -0.000000144 -0.000001562 7 7 -0.000000225 0.000000262 0.000003762 8 7 0.000000005 -0.000001476 0.000005240 9 7 -0.000000563 0.000002736 -0.000001068 10 6 -0.000000019 0.000000000 0.000000230 11 6 0.000000154 -0.000000449 -0.000001580 12 6 0.000000253 -0.000001494 0.000001445 13 6 -0.000000070 0.000000365 0.000000378 14 6 -0.000000037 0.000001040 -0.000002749 15 6 0.000000515 -0.000001151 -0.000001761 16 6 0.000000120 -0.000000865 0.000000103 17 6 -0.000000421 0.000001919 0.000000669 18 6 0.000000135 -0.000001111 -0.000001717 19 6 0.000000098 -0.000000598 0.000000218 20 6 -0.000000521 0.000002255 0.000000756 21 6 0.000000043 -0.000001790 0.000003866 22 6 0.000000683 -0.000002903 -0.000001818 23 6 -0.000000215 0.000000978 0.000000577 24 6 0.000000262 -0.000000288 -0.000001561 25 6 -0.000000442 0.000000264 0.000005415 26 6 0.000000465 -0.000001174 -0.000001960 27 6 -0.000000212 0.000001398 -0.000001166 28 6 0.000000169 -0.000000368 -0.000001934 29 6 -0.000000304 0.000002153 -0.000000907 30 6 -0.000000240 0.000001261 -0.000001304 31 6 -0.000000276 0.000002114 -0.000001247 32 1 0.000000400 -0.000001434 -0.000001904 33 1 0.000000222 -0.000001420 0.000001597 34 1 0.000000452 -0.000002588 0.000001043 35 1 -0.000000267 0.000002000 -0.000002390 36 1 -0.000000134 0.000001477 -0.000002696 37 1 0.000000111 0.000000663 -0.000004023 38 1 -0.000000443 0.000001558 0.000001885 39 1 -0.000000643 0.000002903 0.000000820 40 1 0.000000327 -0.000001593 0.000000064 41 1 -0.000000768 0.000003482 0.000000990 42 1 0.000000458 -0.000003147 0.000003414 43 1 0.000000891 -0.000003752 -0.000002074 44 1 -0.000000573 0.000001009 0.000006220 45 1 0.000000622 -0.000002421 -0.000002440 46 1 -0.000000380 0.000001976 -0.000000732 47 1 0.000000333 -0.000001021 -0.000002198 48 1 -0.000000668 0.000003403 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 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 0.000000238 RMS 0.000000057 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= -1.55D-11 DEPred=-5.14D-12 R= 3.01D+00 Trust test= 3.01D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00145 0.00249 0.00326 0.00485 0.00571 Eigenvalues --- 0.00853 0.00955 0.01267 0.01448 0.01499 Eigenvalues --- 0.01562 0.01832 0.01948 0.02088 0.02106 Eigenvalues --- 0.02149 0.02154 0.02187 0.02188 0.02193 Eigenvalues --- 0.02202 0.02208 0.02217 0.02221 0.02239 Eigenvalues --- 0.02273 0.02279 0.02283 0.02309 0.02472 Eigenvalues --- 0.02503 0.02607 0.02757 0.02882 0.04059 Eigenvalues --- 0.04884 0.05138 0.05344 0.05635 0.05686 Eigenvalues --- 0.05721 0.05845 0.06690 0.06928 0.07072 Eigenvalues --- 0.07793 0.08435 0.08743 0.09234 0.12350 Eigenvalues --- 0.14052 0.14968 0.15511 0.15955 0.15990 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16040 0.16054 0.16098 0.16268 0.17271 Eigenvalues --- 0.17547 0.19759 0.20550 0.20837 0.22106 Eigenvalues --- 0.22455 0.22758 0.23108 0.23719 0.24080 Eigenvalues --- 0.24212 0.24516 0.24904 0.24982 0.25017 Eigenvalues --- 0.25399 0.25964 0.26066 0.26929 0.27822 Eigenvalues --- 0.28358 0.29058 0.29820 0.31061 0.31637 Eigenvalues --- 0.32578 0.33692 0.34030 0.34102 0.34558 Eigenvalues --- 0.34571 0.34637 0.34896 0.34963 0.35231 Eigenvalues --- 0.35472 0.35495 0.35533 0.35616 0.35654 Eigenvalues --- 0.35692 0.35755 0.35913 0.36174 0.36429 Eigenvalues --- 0.37228 0.40119 0.40656 0.42047 0.42490 Eigenvalues --- 0.42929 0.43409 0.44277 0.45974 0.46080 Eigenvalues --- 0.46602 0.46814 0.47294 0.47491 0.47653 Eigenvalues --- 0.48036 0.49163 0.49611 0.50220 0.52489 Eigenvalues --- 0.52893 0.53270 0.55057 0.56582 0.60424 Eigenvalues --- 0.63515 0.65856 1.30039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.29927952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31077 0.68923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 -0.00000 0.00000 2.04941 R45 2.62064 0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 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0.00000 1.92503 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 -0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25226 0.00000 -0.00000 0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 -0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 -0.00000 0.00000 2.13463 A63 2.11791 0.00000 -0.00000 0.00000 -0.00000 2.11791 A64 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 -0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 -0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 -0.00000 -0.00000 -0.00000 2.10572 A73 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0.00000 -2.94490 D43 1.25786 0.00000 -0.00000 0.00000 0.00000 1.25786 D44 -0.85342 -0.00000 -0.00000 -0.00000 -0.00000 -0.85342 D45 -0.83210 -0.00000 -0.00000 0.00000 0.00000 -0.83210 D46 -2.91253 -0.00000 -0.00000 0.00000 0.00000 -2.91253 D47 1.25938 -0.00000 -0.00000 -0.00000 -0.00000 1.25938 D48 -3.04268 0.00000 0.00000 -0.00000 -0.00000 -3.04268 D49 0.10015 0.00000 -0.00000 -0.00000 -0.00000 0.10015 D50 1.18218 0.00000 0.00000 -0.00000 -0.00000 1.18218 D51 -1.95817 0.00000 -0.00000 -0.00000 -0.00000 -1.95817 D52 -0.93663 -0.00000 0.00000 -0.00000 -0.00000 -0.93663 D53 2.20620 -0.00000 -0.00000 -0.00000 -0.00000 2.20620 D54 1.10610 0.00000 -0.00000 0.00000 0.00000 1.10610 D55 -0.99505 0.00000 -0.00000 0.00000 0.00000 -0.99505 D56 -3.08737 0.00000 -0.00000 0.00000 0.00000 -3.08737 D57 -1.06305 -0.00000 -0.00000 0.00000 0.00000 -1.06305 D58 3.11899 -0.00000 -0.00000 0.00000 0.00000 3.11899 D59 1.02667 -0.00000 -0.00000 0.00000 0.00000 1.02667 D60 -3.12888 0.00000 -0.00000 0.00000 0.00000 -3.12888 D61 1.05316 0.00000 -0.00000 0.00000 0.00000 1.05316 D62 -1.03916 0.00000 -0.00000 0.00000 0.00000 -1.03916 D63 1.86192 0.00000 -0.00000 0.00000 0.00000 1.86192 D64 -1.28302 0.00000 0.00000 -0.00000 0.00000 -1.28302 D65 -2.25663 0.00000 -0.00000 0.00000 0.00000 -2.25662 D66 0.88163 0.00000 0.00000 -0.00000 0.00000 0.88163 D67 -0.17297 0.00000 -0.00000 0.00000 0.00000 -0.17297 D68 2.96528 0.00000 0.00000 -0.00000 0.00000 2.96528 D69 0.00760 0.00000 -0.00000 -0.00000 -0.00000 0.00760 D70 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D71 -3.13517 0.00000 0.00000 0.00000 0.00000 -3.13517 D72 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D74 0.00766 0.00000 0.00000 0.00000 0.00000 0.00766 D75 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13276 0.00000 -0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 0.00000 -0.00000 -0.00000 -0.00000 3.13596 D78 -0.00401 -0.00000 -0.00000 -0.00000 -0.00000 -0.00401 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D82 -3.13967 0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 -0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 -0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00517 -0.00000 -0.00000 0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00710 D89 -2.95713 0.00000 0.00001 -0.00000 0.00001 -2.95712 D90 0.18453 0.00000 0.00001 -0.00000 0.00001 0.18454 D91 0.19262 0.00000 0.00001 -0.00000 0.00001 0.19262 D92 -2.94891 0.00000 0.00001 -0.00000 0.00001 -2.94890 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 -0.00219 -0.00000 0.00000 -0.00000 0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 0.00000 -3.13348 D102 0.02108 0.00000 0.00000 -0.00000 0.00000 0.02108 D103 0.00804 -0.00000 0.00000 -0.00000 0.00000 0.00804 D104 -3.12058 0.00000 0.00000 -0.00000 0.00000 -3.12058 D105 3.13519 -0.00000 -0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 0.00000 -0.00000 0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 -0.00000 0.00000 0.00000 -3.13947 D111 3.12437 0.00000 -0.00000 0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 -0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 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 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.420396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550563 2.613070 2 9 0 -3.555510 -0.924496 1.740373 3 9 0 -6.938733 -0.986767 -1.491340 4 8 0 -0.783481 0.306940 -1.221739 5 7 0 -2.203945 2.004666 0.784560 6 7 0 1.569244 -1.036891 0.238653 7 7 0 -1.994789 2.742641 -0.325216 8 7 0 -3.829926 3.466258 0.764801 9 7 0 8.696933 0.780172 -1.731246 10 6 0 -1.506684 -0.179440 -0.116627 11 6 0 -0.867546 -1.537787 0.291042 12 6 0 -1.387873 0.834096 1.047026 13 6 0 -2.976267 -0.397497 -0.489792 14 6 0 -0.783495 -2.491106 -0.903671 15 6 0 0.498766 -1.349437 0.899631 16 6 0 -3.934638 -0.764445 0.453130 17 6 0 -3.420277 -0.237468 -1.803047 18 6 0 2.669162 -0.932605 1.066610 19 6 0 -5.270055 -0.968570 0.152852 20 6 0 -4.752030 -0.433268 -2.158136 21 6 0 -3.306807 2.438552 1.412955 22 6 0 2.416286 -1.173653 2.389637 23 6 0 -5.651807 -0.795551 -1.168969 24 6 0 3.973954 -0.574159 0.479410 25 6 0 -2.993645 3.608027 -0.292552 26 6 0 5.158129 -0.666381 1.223091 27 6 0 4.034355 -0.132056 -0.848486 28 6 0 6.375398 -0.316908 0.660536 29 6 0 5.247175 0.218426 -1.422422 30 6 0 6.421055 0.127670 -0.666455 31 6 0 7.681724 0.489090 -1.256174 32 1 0 -1.519434 -1.969352 1.057737 33 1 0 -0.343565 1.144353 1.131958 34 1 0 -1.718985 0.407366 1.993651 35 1 0 -0.125216 -2.073257 -1.666058 36 1 0 -1.773569 -2.651015 -1.336571 37 1 0 -0.383519 -3.455328 -0.583052 38 1 0 -1.026596 1.241780 -1.341637 39 1 0 -2.695064 0.039488 -2.559111 40 1 0 -5.980302 -1.249142 0.920331 41 1 0 -5.093591 -0.310054 -3.178667 42 1 0 -3.674886 1.985483 2.323014 43 1 0 3.095591 -1.143317 3.228599 44 1 0 -3.115186 4.364807 -1.054132 45 1 0 5.135386 -1.024876 2.246375 46 1 0 3.117508 -0.064869 -1.422018 47 1 0 7.289593 -0.391474 1.238426 48 1 0 5.290849 0.562737 -2.449573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445129 0.000000 3 F 8.740847 4.679107 0.000000 4 O 4.531222 4.239656 6.295513 0.000000 5 N 4.975511 3.364564 6.045379 2.987512 0.000000 6 N 2.561245 5.341432 8.682226 3.077976 4.877093 7 N 5.885788 4.488920 6.301659 2.864203 1.349058 8 N 7.045059 4.506192 5.880841 4.817515 2.186425 9 N 9.345237 12.848361 15.737016 9.505882 11.254235 10 C 3.802581 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387172 3.818180 12 C 3.569803 2.876113 6.369528 2.406340 1.450895 13 C 4.990132 2.363660 4.129343 2.416668 2.826808 14 C 3.953230 4.138756 6.363596 2.816066 5.007971 15 C 1.744558 4.162280 7.820784 2.981267 4.309048 16 C 5.225262 1.351425 3.585384 3.725968 3.282243 17 C 6.219613 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261035 9.942720 4.323628 5.696867 19 C 6.536649 2.337056 2.342687 4.862691 4.317431 20 C 7.373752 4.107473 2.352159 4.144167 4.593007 21 C 5.820246 3.388089 5.775693 4.225229 1.341433 22 C 1.715279 6.012151 10.129821 5.047048 5.833054 23 C 7.480533 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642355 11.096884 5.128687 6.701485 25 C 7.009129 4.999224 6.173568 4.079877 2.086759 26 C 4.698481 8.732795 12.401808 6.498252 7.843911 27 C 4.972887 8.058300 11.025083 4.852173 6.793292 28 C 6.073749 10.007903 13.503531 7.428438 8.888769 29 C 6.290310 9.423206 12.245554 6.034644 7.973746 30 C 6.755955 10.316575 13.431543 7.228127 8.945345 31 C 8.189651 11.715500 14.696639 8.467234 10.207253 32 H 2.789401 2.388162 6.068943 3.304412 4.041781 33 H 3.266423 3.868707 7.410777 2.536666 2.078904 34 H 3.217482 2.282725 6.429195 3.350222 2.061178 35 H 4.400462 4.968937 6.901811 2.509197 5.191926 36 H 4.818616 3.952691 5.428866 3.121371 5.134178 37 H 3.891811 4.675997 7.063258 3.836998 5.915729 38 H 5.159590 4.537284 6.319984 0.973348 2.547324 39 H 6.418938 4.489454 4.494670 2.348243 3.909380 40 H 6.954118 2.580209 2.608369 5.832392 4.986639 41 H 8.326054 5.190393 2.590282 4.773604 5.423573 42 H 5.677804 2.970134 5.834061 4.872679 2.128585 43 H 2.451421 6.819079 11.090085 6.079141 6.630853 44 H 7.964978 5.998322 6.591663 4.683079 3.127525 45 H 4.424148 8.706192 12.639475 6.988171 8.073464 46 H 4.904784 7.434302 10.098648 3.923783 6.121260 47 H 6.774657 10.869789 14.500043 8.468454 9.801773 48 H 7.116453 9.900787 12.364540 6.202459 8.289193 6 7 8 9 10 6 N 0.000000 7 N 5.225432 0.000000 8 N 7.050263 2.253771 0.000000 9 N 7.614865 10.960891 13.052490 0.000000 10 C 3.212907 2.969902 4.411970 10.375049 0.000000 11 C 2.488290 4.469062 5.834433 10.046981 1.555570 12 C 3.591462 2.427744 3.601604 10.460641 1.547727 13 C 4.647701 3.294063 4.151065 11.797953 1.531821 14 C 2.992495 5.403143 6.895994 10.063034 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534463 16 C 5.514793 4.082706 4.243460 12.911775 2.561604 17 C 5.450040 3.618985 4.525399 12.160079 2.551318 18 C 1.380655 6.098939 7.853612 6.862625 4.405110 19 C 6.840178 4.972826 4.702781 14.201572 3.854647 20 C 6.787301 4.587850 4.959852 13.510339 3.842455 21 C 6.101931 2.198886 1.322851 12.519025 3.526181 22 C 2.315797 6.493486 7.948838 7.761806 4.760200 23 C 7.360925 5.157955 5.022124 14.445947 4.320771 24 C 2.460633 6.875644 8.792437 5.387740 5.527065 25 C 6.532794 1.321996 1.355529 12.113473 4.072704 26 C 3.739852 8.073594 9.903225 4.831538 6.815547 27 C 2.842071 6.699872 8.797583 4.832293 5.589363 28 C 4.878060 8.966191 10.884477 3.509093 7.921495 29 C 4.226366 7.747359 9.885652 3.508811 6.890429 30 C 5.071045 8.819352 10.875536 2.595989 7.952715 31 C 6.474993 9.978982 12.060926 1.158047 9.282905 32 H 3.328711 4.933700 5.913546 10.941319 2.140811 33 H 3.035564 2.721107 4.204850 9.490056 2.159684 34 H 3.997292 3.302533 3.914456 11.068206 2.200610 35 H 2.751940 5.337231 7.093671 9.272358 2.809934 36 H 4.032509 5.492113 6.787149 11.025435 2.769147 37 H 3.215171 6.409173 7.848744 10.085257 3.494352 38 H 3.798426 2.055017 4.152594 9.742273 1.936751 39 H 5.212523 3.575990 4.907041 11.446028 2.725052 40 H 7.583230 5.776680 5.184911 15.052249 4.715167 41 H 7.523280 5.202279 5.604313 13.909068 4.717950 42 H 6.401578 3.226319 2.155170 13.074850 3.916611 43 H 3.358696 7.324087 8.676478 7.724953 5.770661 44 H 7.265914 2.101911 2.150991 12.362614 4.910843 45 H 4.092489 8.464436 10.136181 5.635981 7.100397 46 H 2.469772 5.934701 8.094311 5.651522 4.806279 47 H 5.842816 9.923074 11.779224 3.488884 8.902562 48 H 4.861657 7.895911 10.097087 3.487790 7.224951 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507537 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494069 17 C 3.548588 3.660851 1.395490 3.583349 4.888747 18 C 3.670975 4.425059 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854233 5.829411 20 C 4.723097 4.816308 2.436798 4.643022 6.144930 21 C 4.797912 2.527942 3.431163 6.002949 5.393955 22 C 3.914108 4.506138 6.162236 4.777044 2.434727 23 C 5.056847 5.074201 2.788950 5.161953 6.512714 24 C 4.940059 5.572662 7.019696 5.312336 3.585327 25 C 5.598240 3.473855 4.010416 6.515955 6.180185 26 C 6.159287 6.718078 8.317131 6.569294 4.720260 27 C 5.225250 5.824686 7.024809 5.364685 4.127750 28 C 7.354407 7.857643 9.422493 7.643534 5.971438 29 C 6.588631 7.106412 8.299046 6.631715 5.513394 30 C 7.537523 8.025859 9.413643 7.669407 6.301427 31 C 8.921441 9.363831 10.722227 8.981411 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189736 2.642438 34 H 2.721663 1.089878 2.897595 4.203660 3.033423 35 H 2.160560 4.172269 3.510023 1.090488 2.737888 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449987 2.685905 3.766345 3.750256 39 H 3.735102 3.917189 2.133568 3.577498 4.908418 40 H 5.159418 5.044436 3.426072 5.645907 6.479877 41 H 5.604076 5.735669 3.423559 5.339431 6.999092 42 H 4.942014 2.860816 3.752138 6.229887 5.528750 43 H 4.948869 5.363849 7.158920 5.825761 3.494292 44 H 6.457709 4.456949 4.797637 7.243133 7.037785 45 H 6.334161 6.888187 8.583655 6.863364 4.839143 46 H 4.580908 5.215628 6.173636 4.623109 3.727999 47 H 8.291591 8.765676 10.410315 8.612304 6.866425 48 H 7.060382 7.543551 8.550322 6.972333 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767527 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402151 4.185288 6.869998 4.129248 4.805071 22 C 6.652198 7.247104 1.368375 8.007815 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910925 7.745814 1.475049 9.258180 9.116978 25 C 4.534316 4.153486 7.384582 5.130854 4.785853 26 C 9.125835 9.106620 2.508050 10.487313 10.473694 27 C 8.099319 7.516239 2.484396 9.395450 8.888558 28 C 10.321828 10.101030 3.778910 11.674715 11.479464 29 C 9.422814 8.687776 3.763815 10.700588 10.047392 30 C 10.454173 9.913476 4.266661 11.770941 11.286168 31 C 11.808172 11.139182 5.704587 13.109488 12.500500 32 H 2.765964 3.846649 4.315004 3.985917 4.811555 33 H 4.123121 4.471001 3.659856 5.449165 5.722601 34 H 2.942018 4.210122 4.680893 4.229875 5.209929 35 H 4.551444 3.774429 4.071500 5.567596 4.933468 36 H 3.381182 2.958793 5.335361 4.156250 3.803235 37 H 4.574382 4.589653 4.290032 5.532066 5.540544 38 H 3.962681 2.851453 4.917950 5.012593 4.165490 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335572 4.693689 7.095121 3.997574 5.204930 43 H 7.567754 8.282184 2.213694 8.914863 9.544958 44 H 5.408565 4.672782 8.125196 5.877515 5.188411 45 H 9.249265 9.498274 2.735438 10.614104 10.840236 46 H 7.330645 6.551153 2.673433 8.581847 7.912472 47 H 11.257849 11.134433 4.655182 12.619677 12.511557 48 H 9.762004 8.771662 4.633878 10.984089 10.096355 21 22 23 24 25 21 C 0.000000 22 C 6.837816 0.000000 23 C 4.756551 8.826140 0.000000 24 C 7.934571 2.536669 9.768390 0.000000 25 C 2.091530 7.702334 5.217800 8.162968 0.000000 26 C 9.018414 3.022558 11.072188 1.401369 9.328406 27 C 8.100297 3.766764 9.714148 1.400860 7.980606 28 C 10.094740 4.404358 12.174967 2.421965 10.202571 29 C 9.281107 4.948092 10.948982 2.422034 8.982045 30 C 10.212514 5.203010 12.118534 2.791751 10.044366 31 C 11.474862 6.616758 13.395557 4.229693 11.163326 32 H 4.769748 4.230483 4.838649 5.697222 5.924840 33 H 3.245723 3.817287 6.102043 4.692555 3.888682 34 H 2.642746 4.444872 5.188089 5.972091 4.134697 35 H 6.321334 4.870029 5.694105 4.863489 6.510868 36 H 5.984514 5.798457 4.302507 6.375354 6.461747 37 H 6.875136 4.677801 5.930647 5.330810 7.535791 38 H 3.770863 5.622291 5.056986 5.623109 3.250998 39 H 4.680497 7.217181 3.372257 7.354249 4.238032 40 H 4.581412 8.524508 2.163060 9.986852 5.829519 41 H 5.641846 9.388826 2.141541 9.781189 5.300075 42 H 1.081185 6.861993 4.882244 8.273778 3.152447 43 H 7.557582 1.079923 9.796760 2.941684 8.488379 44 H 3.135873 8.551682 5.751255 8.775024 1.080506 45 H 9.162999 2.726933 11.317274 2.161999 9.694901 46 H 7.454932 4.031107 8.803341 2.146696 7.218868 47 H 10.969193 5.068157 13.169611 3.406309 11.139340 48 H 9.610281 5.890341 11.100748 3.406712 9.086220 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152553 8.075686 7.531571 8.391764 33 H 5.792728 4.971676 6.892168 6.215993 7.073049 34 H 7.002955 6.439693 8.235338 7.760969 8.568235 35 H 6.183868 4.662480 7.124309 5.845833 6.978321 36 H 7.651084 6.349438 8.708740 7.584980 8.678826 37 H 6.461442 5.534637 7.555074 6.775377 7.690713 38 H 6.962021 5.267244 7.824814 6.357200 7.560729 39 H 8.745052 6.945556 9.631532 8.025163 9.310937 40 H 11.157773 10.230833 12.393541 11.562806 12.578043 41 H 11.162446 9.422358 12.094512 10.502149 11.793638 42 H 9.287861 8.600859 10.443804 9.836359 10.691886 43 H 2.916092 4.304248 4.246767 5.302420 5.276890 44 H 9.947177 8.448669 10.720528 9.341156 10.442391 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398678 3.329164 0.000000 34 H 9.946927 2.562137 1.782539 0.000000 35 H 8.226903 3.061649 4.269611 4.699687 0.000000 36 H 9.963397 2.502391 4.747985 4.521842 1.777480 37 H 9.003314 2.488096 4.909167 4.831488 1.774752 38 H 8.741206 4.038719 2.568014 3.507107 3.450682 39 H 10.467928 4.301061 4.513786 4.670729 3.444612 40 H 13.943083 4.520721 6.127512 4.696260 6.453728 41 H 12.943851 5.785757 6.577198 6.217358 5.484671 42 H 12.000932 4.678420 3.636457 2.534656 6.707177 43 H 6.618954 5.166569 4.632184 5.206712 5.932627 44 H 11.473241 6.864982 4.778305 5.186492 7.124819 45 H 4.587350 6.825799 5.997198 7.006967 6.639291 46 H 4.600700 5.592626 4.468113 5.939820 3.822099 47 H 2.674357 8.951050 7.786860 9.075405 8.139030 48 H 2.673183 8.068002 6.701661 8.300853 6.074218 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801232 0.000000 39 H 3.095572 4.632687 2.389881 0.000000 40 H 4.975485 6.200919 5.988355 4.955792 0.000000 41 H 4.460489 6.230148 4.724756 2.501792 4.297665 42 H 6.205214 6.991477 4.582161 5.346222 4.212512 43 H 6.842708 5.654935 6.600619 8.272140 9.365422 44 H 7.148529 8.296894 3.768045 4.598897 6.604833 45 H 7.950818 6.661161 7.482085 9.248866 11.196750 46 H 5.533362 4.945328 4.345963 5.923670 9.468856 47 H 9.689017 8.460593 8.859077 10.691136 13.301386 48 H 7.840471 7.199111 6.449708 8.003786 11.902857 41 42 43 44 45 41 H 0.000000 42 H 6.127863 0.000000 43 H 10.431207 7.513244 0.000000 44 H 5.502915 4.168881 9.341037 0.000000 45 H 11.600605 9.310694 2.267059 10.392977 0.000000 46 H 8.400481 8.022831 4.774072 7.655315 4.295411 47 H 13.147646 11.271471 4.702734 11.667796 2.461253 48 H 10.446528 10.256032 6.322295 9.330832 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611255267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2421 926. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000756 -0.000003082 -0.000001918 2 9 0.000000508 -0.000002423 -0.000000116 3 9 -0.000000296 0.000001267 0.000000626 4 8 -0.000000303 0.000001383 0.000000678 5 7 0.000000041 -0.000001330 0.000003297 6 7 0.000000133 -0.000000181 -0.000001520 7 7 -0.000000314 0.000000159 0.000003613 8 7 0.000000177 -0.000001326 0.000005294 9 7 -0.000000544 0.000002725 -0.000001070 10 6 0.000000006 -0.000000020 0.000000236 11 6 0.000000133 -0.000000453 -0.000001581 12 6 0.000000250 -0.000001499 0.000001436 13 6 -0.000000083 0.000000378 0.000000400 14 6 -0.000000037 0.000001031 -0.000002751 15 6 0.000000457 -0.000001116 -0.000001747 16 6 0.000000121 -0.000000878 0.000000139 17 6 -0.000000448 0.000001937 0.000000641 18 6 0.000000167 -0.000001110 -0.000001726 19 6 0.000000115 -0.000000608 0.000000223 20 6 -0.000000520 0.000002257 0.000000761 21 6 0.000000041 -0.000001707 0.000003883 22 6 0.000000696 -0.000002820 -0.000001900 23 6 -0.000000219 0.000000985 0.000000558 24 6 0.000000202 -0.000000289 -0.000001573 25 6 -0.000000585 0.000000251 0.000005487 26 6 0.000000417 -0.000001042 -0.000001941 27 6 -0.000000206 0.000001257 -0.000001152 28 6 0.000000151 -0.000000290 -0.000001769 29 6 -0.000000416 0.000002020 -0.000000996 30 6 -0.000000322 0.000001231 -0.000001262 31 6 -0.000000106 0.000002170 -0.000001334 32 1 0.000000402 -0.000001431 -0.000001917 33 1 0.000000216 -0.000001412 0.000001591 34 1 0.000000451 -0.000002595 0.000001050 35 1 -0.000000259 0.000002012 -0.000002396 36 1 -0.000000136 0.000001476 -0.000002697 37 1 0.000000115 0.000000663 -0.000004026 38 1 -0.000000454 0.000001561 0.000001887 39 1 -0.000000636 0.000002908 0.000000820 40 1 0.000000328 -0.000001601 0.000000065 41 1 -0.000000767 0.000003481 0.000000995 42 1 0.000000481 -0.000003144 0.000003453 43 1 0.000000887 -0.000003741 -0.000002074 44 1 -0.000000563 0.000000987 0.000006221 45 1 0.000000613 -0.000002330 -0.000002411 46 1 -0.000000345 0.000001896 -0.000000751 47 1 0.000000335 -0.000000932 -0.000002177 48 1 -0.000000639 0.000003323 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000624 RMS 0.000000124 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= -1.82D-11 DEPred=-6.42D-12 R= 2.83D+00 Trust test= 2.83D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00039 0.00269 0.00452 0.00530 0.00560 Eigenvalues --- 0.00891 0.00963 0.01339 0.01480 0.01507 Eigenvalues --- 0.01575 0.01831 0.01945 0.02090 0.02105 Eigenvalues --- 0.02148 0.02153 0.02185 0.02191 0.02195 Eigenvalues --- 0.02202 0.02208 0.02217 0.02230 0.02240 Eigenvalues --- 0.02272 0.02280 0.02284 0.02309 0.02460 Eigenvalues --- 0.02502 0.02600 0.02787 0.02910 0.04073 Eigenvalues --- 0.04879 0.05108 0.05358 0.05639 0.05692 Eigenvalues --- 0.05727 0.05836 0.06760 0.07067 0.07175 Eigenvalues --- 0.07862 0.08494 0.08729 0.09226 0.12298 Eigenvalues --- 0.14061 0.14916 0.15335 0.15968 0.15989 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16013 Eigenvalues --- 0.16039 0.16047 0.16102 0.16288 0.17258 Eigenvalues --- 0.17744 0.19872 0.20433 0.20634 0.22105 Eigenvalues --- 0.22462 0.22756 0.23121 0.23741 0.24092 Eigenvalues --- 0.24236 0.24648 0.24922 0.25004 0.25120 Eigenvalues --- 0.25584 0.25974 0.26110 0.27190 0.27940 Eigenvalues --- 0.28334 0.29055 0.29917 0.31036 0.31681 Eigenvalues --- 0.32542 0.33658 0.34121 0.34132 0.34569 Eigenvalues --- 0.34570 0.34667 0.34901 0.34956 0.35280 Eigenvalues --- 0.35471 0.35495 0.35542 0.35629 0.35663 Eigenvalues --- 0.35693 0.35783 0.35918 0.36179 0.36468 Eigenvalues --- 0.37381 0.40166 0.40972 0.42055 0.42518 Eigenvalues --- 0.42886 0.43398 0.44295 0.46044 0.46088 Eigenvalues --- 0.46600 0.46780 0.47357 0.47491 0.47648 Eigenvalues --- 0.48086 0.49363 0.49655 0.50490 0.52532 Eigenvalues --- 0.52900 0.53410 0.55095 0.56571 0.60414 Eigenvalues --- 0.63531 0.65987 1.30056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.00390513D-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: 0.39494 0.60506 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04760 -0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 -0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 -0.00000 0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 -0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 -0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 -0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 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0.00000 1.92503 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 -0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 -0.00000 0.00000 1.92125 A58 2.10963 -0.00000 -0.00000 -0.00000 -0.00000 2.10963 A59 2.25226 -0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 -0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 -0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08539 0.00000 0.00000 -0.00000 0.00000 2.08539 A65 2.07988 0.00000 -0.00000 0.00000 -0.00000 2.07988 A66 2.00088 0.00000 -0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 -0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 0.00000 -0.00000 0.00000 -0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 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3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.017800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757908 -1.550565 2.613065 2 9 0 -3.555506 -0.924490 1.740374 3 9 0 -6.938738 -0.986765 -1.491330 4 8 0 -0.783484 0.306936 -1.221747 5 7 0 -2.203941 2.004664 0.784557 6 7 0 1.569243 -1.036892 0.238649 7 7 0 -1.994794 2.742636 -0.325222 8 7 0 -3.829916 3.466262 0.764813 9 7 0 8.696934 0.780178 -1.731236 10 6 0 -1.506684 -0.179443 -0.116632 11 6 0 -0.867547 -1.537790 0.291034 12 6 0 -1.387868 0.834094 1.047019 13 6 0 -2.976269 -0.397498 -0.489794 14 6 0 -0.783494 -2.491108 -0.903679 15 6 0 0.498765 -1.349440 0.899626 16 6 0 -3.934638 -0.764442 0.453132 17 6 0 -3.420282 -0.237472 -1.803048 18 6 0 2.669160 -0.932606 1.066608 19 6 0 -5.270055 -0.968565 0.152857 20 6 0 -4.752035 -0.433271 -2.158133 21 6 0 -3.306794 2.438556 1.412964 22 6 0 2.416282 -1.173656 2.389634 23 6 0 -5.651811 -0.795550 -1.168962 24 6 0 3.973953 -0.574159 0.479411 25 6 0 -2.993646 3.608027 -0.292549 26 6 0 5.158125 -0.666374 1.223096 27 6 0 4.034357 -0.132062 -0.848487 28 6 0 6.375395 -0.316899 0.660544 29 6 0 5.247178 0.218421 -1.422421 30 6 0 6.421056 0.127672 -0.666449 31 6 0 7.681725 0.489094 -1.256166 32 1 0 -1.519436 -1.969355 1.057728 33 1 0 -0.343559 1.144350 1.131946 34 1 0 -1.718975 0.407365 1.993647 35 1 0 -0.125215 -2.073257 -1.666065 36 1 0 -1.773568 -2.651015 -1.336581 37 1 0 -0.383519 -3.455330 -0.583062 38 1 0 -1.026601 1.241776 -1.341646 39 1 0 -2.695070 0.039481 -2.559114 40 1 0 -5.980301 -1.249134 0.920340 41 1 0 -5.093599 -0.310060 -3.178663 42 1 0 -3.674865 1.985490 2.323028 43 1 0 3.095586 -1.143321 3.228598 44 1 0 -3.115192 4.364806 -1.054129 45 1 0 5.135380 -1.024863 2.246382 46 1 0 3.117511 -0.064881 -1.422022 47 1 0 7.289588 -0.391459 1.238437 48 1 0 5.290854 0.562727 -2.449573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445122 0.000000 3 F 8.740841 4.679107 0.000000 4 O 4.531224 4.239656 6.295513 0.000000 5 N 4.975505 3.364559 6.045380 2.987513 0.000000 6 N 2.561245 5.341430 8.682228 3.077979 4.877089 7 N 5.885787 4.488912 6.301652 2.864204 1.349058 8 N 7.045050 4.506187 5.880851 4.817521 2.186425 9 N 9.345237 12.848357 15.737023 9.505886 11.254228 10 C 3.802579 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114780 6.351363 2.387172 3.818180 12 C 3.569797 2.876111 6.369529 2.406340 1.450895 13 C 4.990128 2.363660 4.129343 2.416668 2.826808 14 C 3.953231 4.138763 6.363600 2.816064 5.007971 15 C 1.744558 4.162278 7.820783 2.981269 4.309046 16 C 5.225255 1.351425 3.585384 3.725968 3.282241 17 C 6.219610 3.611942 3.610837 2.754450 3.633506 18 C 2.535012 6.261030 9.942720 4.323631 5.696861 19 C 6.536642 2.337056 2.342687 4.862691 4.317430 20 C 7.373748 4.107473 2.352159 4.144167 4.593010 21 C 5.820235 3.388087 5.775705 4.225234 1.341433 22 C 1.715279 6.012144 10.129817 5.047051 5.833048 23 C 7.480527 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642350 11.096886 5.128691 6.701478 25 C 7.009124 4.999217 6.173568 4.079881 2.086759 26 C 4.698480 8.732788 12.401809 6.498255 7.843901 27 C 4.972887 8.058298 11.025088 4.852178 6.793290 28 C 6.073749 10.007897 13.503533 7.428441 8.888759 29 C 6.290310 9.423204 12.245561 6.034649 7.973743 30 C 6.755955 10.316571 13.431548 7.228131 8.945338 31 C 8.189651 11.715495 14.696645 8.467238 10.207246 32 H 2.789401 2.388165 6.068939 3.304411 4.041782 33 H 3.266422 3.868707 7.410777 2.536664 2.078904 34 H 3.217470 2.282725 6.429198 3.350221 2.061178 35 H 4.400463 4.968943 6.901818 2.509195 5.191926 36 H 4.818617 3.952701 5.428872 3.121367 5.134180 37 H 3.891814 4.676004 7.063261 3.836996 5.915730 38 H 5.159592 4.537281 6.319982 0.973348 2.547326 39 H 6.418937 4.489454 4.494670 2.348243 3.909385 40 H 6.954110 2.580209 2.608369 5.832392 4.986636 41 H 8.326050 5.190393 2.590282 4.773604 5.423577 42 H 5.677789 2.970137 5.834080 4.872684 2.128585 43 H 2.451421 6.819071 11.090080 6.079144 6.630846 44 H 7.964975 5.998314 6.591658 4.683082 3.127525 45 H 4.424147 8.706184 12.639473 6.988173 8.073451 46 H 4.904785 7.434302 10.098654 3.923789 6.121263 47 H 6.774657 10.869781 14.500044 8.468457 9.801761 48 H 7.116453 9.900786 12.364549 6.202465 8.289193 6 7 8 9 10 6 N 0.000000 7 N 5.225433 0.000000 8 N 7.050260 2.253771 0.000000 9 N 7.614865 10.960893 13.052482 0.000000 10 C 3.212907 2.969900 4.411974 10.375049 0.000000 11 C 2.488290 4.469061 5.834435 10.046982 1.555569 12 C 3.591456 2.427744 3.601604 10.460633 1.547727 13 C 4.647702 3.294058 4.151071 11.797956 1.531821 14 C 2.992495 5.403141 6.895999 10.063035 2.546810 15 C 1.296341 4.946027 6.476623 8.869424 2.534462 16 C 5.514793 4.082699 4.243462 12.911775 2.561604 17 C 5.450042 3.618982 4.525412 12.160086 2.551318 18 C 1.380655 6.098940 7.853605 6.862625 4.405109 19 C 6.840178 4.972818 4.702785 14.201574 3.854647 20 C 6.787303 4.587846 4.959866 13.510347 3.842455 21 C 6.101926 2.198886 1.322851 12.519014 3.526185 22 C 2.315797 6.493488 7.948828 7.761806 4.760199 23 C 7.360926 5.157948 5.022134 14.445953 4.320771 24 C 2.460633 6.875646 8.792430 5.387740 5.527065 25 C 6.532794 1.321996 1.355529 12.113473 4.072705 26 C 3.739852 8.073592 9.903211 4.831538 6.815545 27 C 2.842071 6.699877 8.797583 4.832293 5.589364 28 C 4.878061 8.966189 10.884464 3.509093 7.921494 29 C 4.226366 7.747365 9.885651 3.508811 6.890430 30 C 5.071045 8.819353 10.875528 2.595989 7.952715 31 C 6.474993 9.978984 12.060918 1.158047 9.282905 32 H 3.328711 4.933699 5.913548 10.941319 2.140811 33 H 3.035557 2.721110 4.204849 9.490044 2.159684 34 H 3.997283 3.302533 3.914455 11.068193 2.200611 35 H 2.751940 5.337229 7.093677 9.272360 2.809935 36 H 4.032509 5.492109 6.787157 11.025437 2.769147 37 H 3.215172 6.409171 7.848749 10.085260 3.494352 38 H 3.798430 2.055018 4.152600 9.742278 1.936750 39 H 5.212526 3.575990 4.907056 11.446037 2.725052 40 H 7.583229 5.776671 5.184911 15.052249 4.715167 41 H 7.523282 5.202276 5.604329 13.909079 4.717950 42 H 6.401570 3.226319 2.155170 13.074832 3.916616 43 H 3.358697 7.324088 8.676466 7.724953 5.770660 44 H 7.265917 2.101911 2.150991 12.362619 4.910844 45 H 4.092490 8.464431 10.136163 5.635981 7.100394 46 H 2.469771 5.934710 8.094317 5.651522 4.806282 47 H 5.842817 9.923071 11.779207 3.488884 8.902560 48 H 4.861657 7.895919 10.097091 3.487790 7.224953 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507537 2.889451 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840835 4.494067 17 C 3.548587 3.660853 1.395490 3.583349 4.888747 18 C 3.670975 4.425052 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854239 5.829410 20 C 4.723096 4.816309 2.436797 4.643023 6.144929 21 C 4.797915 2.527943 3.431171 6.002955 5.393951 22 C 3.914108 4.506132 6.162234 4.777045 2.434727 23 C 5.056846 5.074202 2.788950 5.161957 6.512713 24 C 4.940059 5.572654 7.019697 5.312338 3.585327 25 C 5.598241 3.473855 4.010416 6.515957 6.180186 26 C 6.159288 6.718067 8.317130 6.569298 4.720260 27 C 5.225250 5.824682 7.024812 5.364684 4.127750 28 C 7.354408 7.857633 9.422493 7.643538 5.971439 29 C 6.588631 7.106406 8.299049 6.631715 5.513394 30 C 7.537524 8.025851 9.413645 7.669408 6.301427 31 C 8.921442 9.363823 10.722229 8.981413 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189733 2.642436 34 H 2.721662 1.089878 2.897597 4.203660 3.033416 35 H 2.160560 4.172267 3.510027 1.090488 2.737888 36 H 2.170087 4.239847 2.691074 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722418 38 H 3.227527 2.449988 2.685903 3.766343 3.750259 39 H 3.735100 3.917191 2.133568 3.577494 4.908418 40 H 5.159419 5.044436 3.426072 5.645914 6.479875 41 H 5.604074 5.735671 3.423559 5.339431 6.999092 42 H 4.942017 2.860816 3.752150 6.229895 5.528744 43 H 4.948869 5.363843 7.158918 5.825762 3.494292 44 H 6.457709 4.456950 4.797636 7.243134 7.037787 45 H 6.334162 6.888175 8.583653 6.863369 4.839143 46 H 4.580907 5.215626 6.173640 4.623105 3.727999 47 H 8.291592 8.765664 10.410314 8.612308 6.866426 48 H 7.060382 7.543548 8.550326 6.972331 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402156 4.185300 6.869987 4.129255 4.805085 22 C 6.652193 7.247103 1.368375 8.007809 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745817 1.475049 9.258179 9.116981 25 C 4.534312 4.153491 7.384581 5.130850 4.785857 26 C 9.125832 9.106623 2.508050 10.487311 10.473697 27 C 8.099320 7.516245 2.484396 9.395452 8.888565 28 C 10.321826 10.101033 3.778910 11.674713 11.479468 29 C 9.422816 8.687783 3.763815 10.700590 10.047399 30 C 10.454172 9.913481 4.266661 11.770942 11.286175 31 C 11.808172 11.139189 5.704587 13.109490 12.500507 32 H 2.765964 3.846645 4.315004 3.985915 4.811550 33 H 4.123121 4.471001 3.659848 5.449165 5.722602 34 H 2.942020 4.210125 4.680881 4.229878 5.209933 35 H 4.551450 3.774433 4.071501 5.567604 4.933473 36 H 3.381191 2.958792 5.335361 4.156259 3.803236 37 H 4.574387 4.589652 4.290034 5.532071 5.540544 38 H 3.962678 2.851451 4.917954 5.012590 4.165489 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335584 4.693706 7.095106 3.997589 5.204950 43 H 7.567748 8.282183 2.213694 8.914857 9.544956 44 H 5.408559 4.672785 8.125197 5.877508 5.188412 45 H 9.249259 9.498275 2.735438 10.614100 10.840236 46 H 7.330648 6.551161 2.673433 8.581851 7.912479 47 H 11.257845 11.134436 4.655183 12.619675 12.511560 48 H 9.762007 8.771670 4.633879 10.984093 10.096364 21 22 23 24 25 21 C 0.000000 22 C 6.837803 0.000000 23 C 4.756563 8.826137 0.000000 24 C 7.934560 2.536669 9.768391 0.000000 25 C 2.091530 7.702332 5.217799 8.162967 0.000000 26 C 9.018398 3.022558 11.072188 1.401370 9.328401 27 C 8.100292 3.766764 9.714152 1.400860 7.980611 28 C 10.094724 4.404357 12.174969 2.421965 10.202566 29 C 9.281101 4.948092 10.948987 2.422034 8.982050 30 C 10.212502 5.203010 12.118538 2.791751 10.044365 31 C 11.474851 6.616758 13.395562 4.229693 11.163326 32 H 4.769751 4.230483 4.838646 5.697222 5.924841 33 H 3.245721 3.817283 6.102043 4.692545 3.888683 34 H 2.642745 4.444859 5.188092 5.972078 4.134697 35 H 6.321339 4.870029 5.694112 4.863490 6.510871 36 H 5.984523 5.798458 4.302512 6.375355 6.461749 37 H 6.875140 4.677803 5.930650 5.330812 7.535793 38 H 3.770868 5.622295 5.056984 5.623113 3.251002 39 H 4.680510 7.217183 3.372257 7.354254 4.238040 40 H 4.581417 8.524501 2.163060 9.986850 5.829513 41 H 5.641862 9.388826 2.141541 9.781194 5.300082 42 H 1.081185 6.861975 4.882263 8.273762 3.152447 43 H 7.557568 1.079923 9.796756 2.941684 8.488376 44 H 3.135873 8.551682 5.751251 8.775026 1.080506 45 H 9.162978 2.726932 11.317272 2.161999 9.694891 46 H 7.454934 4.031108 8.803347 2.146696 7.218878 47 H 10.969174 5.068156 13.169612 3.406309 11.139332 48 H 9.610280 5.890341 11.100756 3.406712 9.086228 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152553 8.075687 7.531571 8.391765 33 H 5.792716 4.971668 6.892155 6.215985 7.073038 34 H 7.002940 6.439684 8.235322 7.760960 8.568222 35 H 6.183871 4.662479 7.124312 5.845832 6.978322 36 H 7.651087 6.349437 8.708743 7.584979 8.678827 37 H 6.461448 5.534635 7.555079 6.775376 7.690715 38 H 6.962024 5.267250 7.824817 6.357206 7.560734 39 H 8.745057 6.945564 9.631538 8.025172 9.310945 40 H 11.157769 10.230834 12.393538 11.562808 12.578042 41 H 11.162451 9.422366 12.094519 10.502159 11.793647 42 H 9.287838 8.600850 10.443781 9.836349 10.691869 43 H 2.916091 4.304248 4.246766 5.302420 5.276890 44 H 9.947175 8.448678 10.720527 9.341165 10.442395 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398667 3.329167 0.000000 34 H 9.946914 2.562139 1.782539 0.000000 35 H 8.226905 3.061649 4.269606 4.699686 0.000000 36 H 9.963399 2.502391 4.747984 4.521845 1.777480 37 H 9.003317 2.488095 4.909165 4.831488 1.774752 38 H 8.741211 4.038719 2.568014 3.507108 3.450680 39 H 10.467936 4.301057 4.513786 4.670732 3.444613 40 H 13.943083 4.520720 6.127512 4.696262 6.453736 41 H 12.943861 5.785751 6.577199 6.217361 5.484675 42 H 12.000914 4.678425 3.636453 2.534656 6.707183 43 H 6.618954 5.166569 4.632181 5.206699 5.932627 44 H 11.473245 6.864982 4.778306 5.186492 7.124822 45 H 4.587350 6.825800 5.997185 7.006949 6.639295 46 H 4.600700 5.592626 4.468109 5.939815 3.822094 47 H 2.674357 8.951051 7.786847 9.075388 8.139034 48 H 2.673183 8.068001 6.701654 8.300845 6.074216 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801230 0.000000 39 H 3.095565 4.632684 2.389881 0.000000 40 H 4.975496 6.200926 5.988352 4.955792 0.000000 41 H 4.460487 6.230147 4.724754 2.501792 4.297665 42 H 6.205227 6.991483 4.582166 5.346238 4.212525 43 H 6.842709 5.654937 6.600624 8.272142 9.365414 44 H 7.148530 8.296895 3.768049 4.598904 6.604824 45 H 7.950822 6.661169 7.482086 9.248869 11.196743 46 H 5.533358 4.945323 4.345972 5.923679 9.468859 47 H 9.689021 8.460599 8.859079 10.691141 13.301382 48 H 7.840469 7.199108 6.449716 8.003797 11.902860 41 42 43 44 45 41 H 0.000000 42 H 6.127884 0.000000 43 H 10.431206 7.513223 0.000000 44 H 5.502918 4.168881 9.341037 0.000000 45 H 11.600607 9.310667 2.267056 10.392971 0.000000 46 H 8.400490 8.022829 4.774074 7.655328 4.295411 47 H 13.147651 11.271444 4.702733 11.667792 2.461253 48 H 10.446540 10.256027 6.322296 9.330845 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612159558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3518. 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 3.55D-15 for 3518. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2402 727. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000000729 -0.000003350 -0.000002097 2 9 0.000000501 -0.000002427 -0.000000181 3 9 -0.000000333 0.000001275 0.000000613 4 8 -0.000000312 0.000001465 0.000000634 5 7 0.000000016 -0.000001058 0.000002906 6 7 0.000000264 -0.000000261 -0.000001476 7 7 -0.000000310 0.000000309 0.000004228 8 7 -0.000000213 -0.000001069 0.000005331 9 7 -0.000000441 0.000002760 -0.000001142 10 6 -0.000000047 0.000000055 0.000000320 11 6 0.000000266 -0.000000423 -0.000001502 12 6 0.000000175 -0.000001308 0.000001487 13 6 -0.000000114 0.000000316 0.000000331 14 6 -0.000000032 0.000001014 -0.000002709 15 6 0.000000074 -0.000000988 -0.000001579 16 6 0.000000237 -0.000000868 0.000000214 17 6 -0.000000440 0.000001922 0.000000660 18 6 0.000000651 -0.000001132 -0.000001670 19 6 0.000000066 -0.000000615 0.000000210 20 6 -0.000000522 0.000002253 0.000000743 21 6 0.000000307 -0.000002215 0.000003935 22 6 0.000000667 -0.000002587 -0.000002097 23 6 -0.000000184 0.000000989 0.000000546 24 6 0.000000059 -0.000000342 -0.000001606 25 6 -0.000000166 -0.000000110 0.000005063 26 6 0.000000201 -0.000001121 -0.000002082 27 6 -0.000000182 0.000001284 -0.000000898 28 6 0.000000198 -0.000000360 -0.000001877 29 6 -0.000000418 0.000002113 -0.000000925 30 6 -0.000000111 0.000001291 -0.000001376 31 6 -0.000000466 0.000002070 -0.000001144 32 1 0.000000411 -0.000001438 -0.000001912 33 1 0.000000163 -0.000001457 0.000001605 34 1 0.000000463 -0.000002592 0.000001020 35 1 -0.000000257 0.000002004 -0.000002415 36 1 -0.000000151 0.000001484 -0.000002707 37 1 0.000000103 0.000000652 -0.000004034 38 1 -0.000000423 0.000001527 0.000001878 39 1 -0.000000651 0.000002917 0.000000834 40 1 0.000000324 -0.000001606 0.000000083 41 1 -0.000000763 0.000003486 0.000001007 42 1 0.000000363 -0.000003164 0.000003496 43 1 0.000000898 -0.000003725 -0.000002053 44 1 -0.000000626 0.000001073 0.000006224 45 1 0.000000655 -0.000002390 -0.000002401 46 1 -0.000000321 0.000001960 -0.000000770 47 1 0.000000344 -0.000000991 -0.000002175 48 1 -0.000000651 0.000003376 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000052 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= 3.23D-11 DEPred=-2.02D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00083 0.00270 0.00288 0.00451 0.00592 Eigenvalues --- 0.00835 0.00943 0.01250 0.01450 0.01508 Eigenvalues --- 0.01597 0.01830 0.01944 0.02090 0.02105 Eigenvalues --- 0.02148 0.02153 0.02186 0.02188 0.02194 Eigenvalues --- 0.02201 0.02208 0.02217 0.02229 0.02239 Eigenvalues --- 0.02273 0.02277 0.02283 0.02310 0.02473 Eigenvalues --- 0.02500 0.02544 0.02710 0.02845 0.04068 Eigenvalues --- 0.04887 0.05132 0.05349 0.05637 0.05706 Eigenvalues --- 0.05727 0.05828 0.06727 0.07029 0.07091 Eigenvalues --- 0.07802 0.08397 0.08804 0.09217 0.12191 Eigenvalues --- 0.13635 0.15008 0.15434 0.15961 0.15994 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16012 Eigenvalues --- 0.16036 0.16046 0.16102 0.16269 0.17264 Eigenvalues --- 0.17524 0.19580 0.20432 0.20948 0.22097 Eigenvalues --- 0.22434 0.22749 0.23120 0.23727 0.24059 Eigenvalues --- 0.24224 0.24600 0.24916 0.25003 0.25152 Eigenvalues --- 0.25442 0.25973 0.26082 0.26991 0.27859 Eigenvalues --- 0.28352 0.29120 0.29890 0.31002 0.31587 Eigenvalues --- 0.32502 0.33754 0.34103 0.34112 0.34542 Eigenvalues --- 0.34574 0.34649 0.34899 0.34980 0.35135 Eigenvalues --- 0.35466 0.35493 0.35514 0.35613 0.35661 Eigenvalues --- 0.35695 0.35774 0.35926 0.36185 0.36436 Eigenvalues --- 0.37149 0.40091 0.40427 0.42036 0.42421 Eigenvalues --- 0.42934 0.43496 0.44323 0.45784 0.46086 Eigenvalues --- 0.46521 0.46768 0.47284 0.47505 0.47651 Eigenvalues --- 0.48064 0.48797 0.49673 0.50207 0.52429 Eigenvalues --- 0.52902 0.53355 0.55103 0.56594 0.60434 Eigenvalues --- 0.63485 0.65902 1.30055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.51547434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.98556 0.01444 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 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 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.169385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757916 -1.550561 2.613072 2 9 0 -3.555512 -0.924504 1.740371 3 9 0 -6.938728 -0.986769 -1.491349 4 8 0 -0.783479 0.306948 -1.221730 5 7 0 -2.203951 2.004667 0.784567 6 7 0 1.569245 -1.036887 0.238655 7 7 0 -1.994788 2.742648 -0.325204 8 7 0 -3.829942 3.466247 0.764795 9 7 0 8.696934 0.780159 -1.731256 10 6 0 -1.506684 -0.179436 -0.116621 11 6 0 -0.867545 -1.537783 0.291045 12 6 0 -1.387878 0.834098 1.047034 13 6 0 -2.976266 -0.397494 -0.489791 14 6 0 -0.783493 -2.491101 -0.903668 15 6 0 0.498768 -1.349432 0.899634 16 6 0 -3.934638 -0.764449 0.453128 17 6 0 -3.420274 -0.237460 -1.803046 18 6 0 2.669165 -0.932603 1.066610 19 6 0 -5.270053 -0.968575 0.152846 20 6 0 -4.752025 -0.433261 -2.158138 21 6 0 -3.306823 2.438543 1.412951 22 6 0 2.416289 -1.173650 2.389637 23 6 0 -5.651803 -0.795551 -1.168974 24 6 0 3.973956 -0.574159 0.479409 25 6 0 -2.993651 3.608026 -0.292548 26 6 0 5.158130 -0.666373 1.223092 27 6 0 4.034358 -0.132068 -0.848491 28 6 0 6.375399 -0.316904 0.660534 29 6 0 5.247178 0.218411 -1.422429 30 6 0 6.421057 0.127663 -0.666460 31 6 0 7.681726 0.489079 -1.256182 32 1 0 -1.519432 -1.969348 1.057740 33 1 0 -0.343570 1.144356 1.131969 34 1 0 -1.718991 0.407366 1.993658 35 1 0 -0.125216 -2.073250 -1.666056 36 1 0 -1.773568 -2.651009 -1.336568 37 1 0 -0.383517 -3.455323 -0.583051 38 1 0 -1.026594 1.241788 -1.341627 39 1 0 -2.695060 0.039502 -2.559107 40 1 0 -5.980301 -1.249152 0.920323 41 1 0 -5.093585 -0.310044 -3.178669 42 1 0 -3.674909 1.985468 2.323005 43 1 0 3.095595 -1.143316 3.228599 44 1 0 -3.115188 4.364808 -1.054127 45 1 0 5.135388 -1.024858 2.246379 46 1 0 3.117511 -0.064887 -1.422024 47 1 0 7.289594 -0.391463 1.238426 48 1 0 5.290852 0.562712 -2.449583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445134 0.000000 3 F 8.740851 4.679107 0.000000 4 O 4.531219 4.239656 6.295514 0.000000 5 N 4.975514 3.364569 6.045379 2.987511 0.000000 6 N 2.561245 5.341434 8.682225 3.077975 4.877098 7 N 5.885787 4.488926 6.301666 2.864204 1.349058 8 N 7.045065 4.506191 5.880824 4.817509 2.186425 9 N 9.345237 12.848366 15.737012 9.505882 11.254247 10 C 3.802581 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114775 6.351363 2.387171 3.818180 12 C 3.569805 2.876115 6.369528 2.406340 1.450895 13 C 4.990134 2.363660 4.129343 2.416669 2.826807 14 C 3.953229 4.138750 6.363591 2.816068 5.007970 15 C 1.744557 4.162281 7.820785 2.981265 4.309050 16 C 5.225265 1.351425 3.585384 3.725969 3.282245 17 C 6.219615 3.611942 3.610837 2.754450 3.633500 18 C 2.535012 6.261039 9.942721 4.323625 5.696873 19 C 6.536654 2.337056 2.342687 4.862691 4.317433 20 C 7.373755 4.107473 2.352159 4.144168 4.593005 21 C 5.820253 3.388087 5.775678 4.225223 1.341433 22 C 1.715279 6.012156 10.129823 5.047045 5.833058 23 C 7.480536 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642359 11.096883 5.128685 6.701492 25 C 7.009130 4.999228 6.173565 4.079872 2.086759 26 C 4.698480 8.732798 12.401808 6.498248 7.843915 27 C 4.972887 8.058305 11.025080 4.852174 6.793306 28 C 6.073749 10.007908 13.503530 7.428435 8.888775 29 C 6.290310 9.423210 12.245551 6.034645 7.973761 30 C 6.755956 10.316580 13.431540 7.228126 8.945356 31 C 8.189652 11.715504 14.696636 8.467234 10.207265 32 H 2.789401 2.388159 6.068945 3.304412 4.041781 33 H 3.266423 3.868708 7.410777 2.536666 2.078904 34 H 3.217487 2.282727 6.429195 3.350222 2.061178 35 H 4.400462 4.968932 6.901805 2.509199 5.191926 36 H 4.818616 3.952682 5.428861 3.121374 5.134177 37 H 3.891811 4.675990 7.063254 3.836999 5.915729 38 H 5.159587 4.537285 6.319985 0.973348 2.547323 39 H 6.418940 4.489454 4.494670 2.348243 3.909376 40 H 6.954123 2.580209 2.608369 5.832392 4.986642 41 H 8.326056 5.190393 2.590282 4.773605 5.423570 42 H 5.677814 2.970127 5.834039 4.872673 2.128586 43 H 2.451421 6.819085 11.090088 6.079137 6.630858 44 H 7.964979 5.998327 6.591661 4.683075 3.127525 45 H 4.424148 8.706196 12.639476 6.988167 8.073463 46 H 4.904785 7.434306 10.098644 3.923786 6.121279 47 H 6.774657 10.869793 14.500042 8.468450 9.801776 48 H 7.116453 9.900791 12.364535 6.202462 8.289211 6 7 8 9 10 6 N 0.000000 7 N 5.225433 0.000000 8 N 7.050267 2.253771 0.000000 9 N 7.614864 10.960897 13.052508 0.000000 10 C 3.212909 2.969903 4.411964 10.375051 0.000000 11 C 2.488290 4.469063 5.834428 10.046980 1.555570 12 C 3.591467 2.427744 3.601603 10.460652 1.547727 13 C 4.647701 3.294067 4.151054 11.797953 1.531821 14 C 2.992494 5.403145 6.895985 10.063029 2.546810 15 C 1.296341 4.946025 6.476625 8.869424 2.534463 16 C 5.514794 4.082713 4.243452 12.911776 2.561604 17 C 5.450039 3.618987 4.525382 12.160076 2.551318 18 C 1.380655 6.098940 7.853621 6.862625 4.405111 19 C 6.840178 4.972833 4.702771 14.201572 3.854647 20 C 6.787300 4.587854 4.959833 13.510334 3.842455 21 C 6.101937 2.198886 1.322851 12.519045 3.526175 22 C 2.315797 6.493485 7.948847 7.761807 4.760200 23 C 7.360924 5.157961 5.022108 14.445944 4.320771 24 C 2.460633 6.875647 8.792449 5.387740 5.527067 25 C 6.532796 1.321996 1.355529 12.113484 4.072701 26 C 3.739852 8.073592 9.903233 4.831538 6.815547 27 C 2.842070 6.699882 8.797600 4.832293 5.589366 28 C 4.878060 8.966190 10.884488 3.509093 7.921496 29 C 4.226365 7.747370 9.885671 3.508811 6.890432 30 C 5.071044 8.819357 10.875552 2.595989 7.952717 31 C 6.474992 9.978988 12.060944 1.158047 9.282908 32 H 3.328710 4.933701 5.913541 10.941318 2.140811 33 H 3.035571 2.721105 4.204853 9.490069 2.159684 34 H 3.997299 3.302533 3.914457 11.068219 2.200611 35 H 2.751939 5.337233 7.093663 9.272353 2.809935 36 H 4.032508 5.492116 6.787137 11.025431 2.769147 37 H 3.215169 6.409175 7.848736 10.085250 3.494352 38 H 3.798425 2.055017 4.152588 9.742275 1.936751 39 H 5.212522 3.575990 4.907022 11.446023 2.725052 40 H 7.583230 5.776688 5.184904 15.052250 4.715167 41 H 7.523278 5.202281 5.604291 13.909061 4.717950 42 H 6.401585 3.226319 2.155171 13.074873 3.916603 43 H 3.358696 7.324086 8.676489 7.724955 5.770661 44 H 7.265915 2.101911 2.150991 12.362624 4.910841 45 H 4.092490 8.464428 10.136186 5.635981 7.100396 46 H 2.469770 5.934717 8.094331 5.651521 4.806285 47 H 5.842817 9.923071 11.779233 3.488884 8.902562 48 H 4.861656 7.895926 10.097109 3.487789 7.224956 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059858 0.000000 15 C 1.507536 2.889457 3.861677 2.489880 0.000000 16 C 3.167235 3.064974 1.393639 3.840824 4.494069 17 C 3.548589 3.660851 1.395490 3.583349 4.888748 18 C 3.670975 4.425066 5.880443 4.269867 2.216360 19 C 4.441304 4.372698 2.449608 4.854227 5.829412 20 C 4.723098 4.816307 2.436798 4.643020 6.144930 21 C 4.797908 2.527942 3.431152 6.002941 5.393957 22 C 3.914108 4.506142 6.162237 4.777043 2.434727 23 C 5.056847 5.074201 2.788950 5.161949 6.512715 24 C 4.940059 5.572670 7.019697 5.312334 3.585327 25 C 5.598237 3.473855 4.010412 6.515950 6.180185 26 C 6.159288 6.718082 8.317131 6.569295 4.720260 27 C 5.225249 5.824700 7.024810 5.364678 4.127749 28 C 7.354407 7.857649 9.422493 7.643534 5.971439 29 C 6.588630 7.106425 8.299046 6.631709 5.513393 30 C 7.537522 8.025869 9.413643 7.669403 6.301426 31 C 8.921441 9.363842 10.722227 8.981407 7.721564 32 H 1.095001 2.806552 2.643472 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189737 2.642440 34 H 2.721664 1.089878 2.897595 4.203661 3.033428 35 H 2.160560 4.172270 3.510020 1.090488 2.737888 36 H 2.170087 4.239845 2.691067 1.092347 3.443576 37 H 2.162241 4.697345 4.010157 1.092017 2.722418 38 H 3.227527 2.449987 2.685906 3.766346 3.750254 39 H 3.735105 3.917188 2.133568 3.577501 4.908418 40 H 5.159417 5.044437 3.426073 5.645900 6.479878 41 H 5.604077 5.735668 3.423559 5.339431 6.999092 42 H 4.942008 2.860816 3.752124 6.229877 5.528754 43 H 4.948869 5.363853 7.158922 5.825760 3.494291 44 H 6.457706 4.456949 4.797635 7.243129 7.037784 45 H 6.334163 6.888188 8.583655 6.863368 4.839144 46 H 4.580905 5.215644 6.173637 4.623098 3.727998 47 H 8.291592 8.765680 10.410314 8.612304 6.866426 48 H 7.060380 7.543567 8.550322 6.972324 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634368 6.767526 0.000000 19 C 1.383897 2.789575 7.991711 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402142 4.185272 6.870008 4.129237 4.805055 22 C 6.652202 7.247104 1.368375 8.007818 8.521453 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910927 7.745812 1.475049 9.258181 9.116976 25 C 4.534317 4.153477 7.384586 5.130854 4.785845 26 C 9.125837 9.106618 2.508050 10.487315 10.473692 27 C 8.099321 7.516237 2.484395 9.395450 8.888555 28 C 10.321830 10.101027 3.778910 11.674716 11.479461 29 C 9.422816 8.687773 3.763815 10.700588 10.047388 30 C 10.454175 9.913473 4.266661 11.770942 11.286164 31 C 11.808174 11.139179 5.704587 13.109489 12.500496 32 H 2.765964 3.846653 4.315004 3.985918 4.811558 33 H 4.123122 4.471000 3.659863 5.449165 5.722601 34 H 2.942019 4.210122 4.680902 4.229876 5.209929 35 H 4.551439 3.774427 4.071499 5.567590 4.933464 36 H 3.381175 2.958794 5.335360 4.156242 3.803234 37 H 4.574377 4.589654 4.290031 5.532061 5.540543 38 H 3.962682 2.851453 4.917949 5.012594 4.165491 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656493 1.082680 3.413394 41 H 3.839217 2.167389 8.869625 3.400558 1.083203 42 H 3.335557 4.693671 7.095134 3.997555 5.204908 43 H 7.567758 8.282184 2.213694 8.914868 9.544960 44 H 5.408567 4.672775 8.125197 5.877517 5.188405 45 H 9.249266 9.498273 2.735438 10.614106 10.840235 46 H 7.330647 6.551152 2.673433 8.581847 7.912468 47 H 11.257850 11.134430 4.655182 12.619679 12.511554 48 H 9.762005 8.771659 4.633878 10.984088 10.096350 21 22 23 24 25 21 C 0.000000 22 C 6.837826 0.000000 23 C 4.756537 8.826142 0.000000 24 C 7.934584 2.536669 9.768389 0.000000 25 C 2.091530 7.702337 5.217796 8.162974 0.000000 26 C 9.018425 3.022558 11.072187 1.401369 9.328408 27 C 8.100315 3.766764 9.714146 1.400860 7.980619 28 C 10.094753 4.404358 12.174966 2.421965 10.202575 29 C 9.281126 4.948092 10.948979 2.422034 8.982059 30 C 10.212531 5.203011 12.118532 2.791751 10.044375 31 C 11.474881 6.616758 13.395554 4.229693 11.163337 32 H 4.769743 4.230483 4.838652 5.697222 5.924838 33 H 3.245727 3.817290 6.102043 4.692564 3.888682 34 H 2.642747 4.444879 5.188089 5.972101 4.134697 35 H 6.321328 4.870028 5.694100 4.863487 6.510863 36 H 5.984503 5.798457 4.302501 6.375352 6.461742 37 H 6.875129 4.677801 5.930643 5.330806 7.535787 38 H 3.770858 5.622288 5.056987 5.623108 3.250993 39 H 4.680481 7.217181 3.372257 7.354246 4.238020 40 H 4.581404 8.524512 2.163060 9.986855 5.829521 41 H 5.641828 9.388826 2.141541 9.781186 5.300065 42 H 1.081185 6.862008 4.882223 8.273794 3.152447 43 H 7.557595 1.079923 9.796763 2.941685 8.488383 44 H 3.135873 8.551683 5.751253 8.775027 1.080506 45 H 9.163006 2.726933 11.317275 2.161999 9.694898 46 H 7.454952 4.031108 8.803339 2.146696 7.218885 47 H 10.969205 5.068157 13.169610 3.406309 11.139341 48 H 9.610303 5.890342 11.100745 3.406712 9.086238 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152552 8.075686 7.531569 8.391764 33 H 5.792732 4.971693 6.892175 6.216010 7.073061 34 H 7.002963 6.439706 8.235347 7.760983 8.568247 35 H 6.183868 4.662473 7.124308 5.845826 6.978317 36 H 7.651084 6.349432 8.708739 7.584973 8.678822 37 H 6.461443 5.534627 7.555073 6.775367 7.690707 38 H 6.962017 5.267248 7.824812 6.357204 7.560730 39 H 8.745049 6.945553 9.631529 8.025159 9.310933 40 H 11.157776 10.230834 12.393543 11.562807 12.578044 41 H 11.162443 9.422353 12.094508 10.502143 11.793632 42 H 9.287876 8.600880 10.443822 9.836381 10.691907 43 H 2.916091 4.304249 4.246767 5.302422 5.276891 44 H 9.947176 8.448680 10.720529 9.341168 10.442398 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398691 3.329162 0.000000 34 H 9.946940 2.562136 1.782539 0.000000 35 H 8.226899 3.061650 4.269615 4.699689 0.000000 36 H 9.963393 2.502391 4.747986 4.521841 1.777480 37 H 9.003308 2.488095 4.909168 4.831489 1.774752 38 H 8.741208 4.038719 2.568013 3.507107 3.450684 39 H 10.467923 4.301066 4.513785 4.670729 3.444613 40 H 13.943084 4.520721 6.127513 4.696261 6.453721 41 H 12.943845 5.785760 6.577197 6.217357 5.484668 42 H 12.000954 4.678413 3.636462 2.534657 6.707169 43 H 6.618955 5.166569 4.632187 5.206720 5.932626 44 H 11.473249 6.864981 4.778305 5.186493 7.124815 45 H 4.587350 6.825801 5.997197 7.006971 6.639294 46 H 4.600700 5.592624 4.468135 5.939836 3.822087 47 H 2.674357 8.951051 7.786865 9.075412 8.139031 48 H 2.673183 8.067999 6.701681 8.300869 6.074208 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963820 4.801233 0.000000 39 H 3.095577 4.632691 2.389880 0.000000 40 H 4.975476 6.200912 5.988356 4.955792 0.000000 41 H 4.460489 6.230149 4.724756 2.501792 4.297665 42 H 6.205199 6.991468 4.582156 5.346205 4.212496 43 H 6.842707 5.654934 6.600616 8.272139 9.365428 44 H 7.148525 8.296890 3.768041 4.598886 6.604837 45 H 7.950821 6.661167 7.482079 9.248863 11.196753 46 H 5.533352 4.945313 4.345972 5.923667 9.468857 47 H 9.689017 8.460594 8.859073 10.691132 13.301389 48 H 7.840462 7.199098 6.449716 8.003782 11.902857 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.431208 7.513262 0.000000 44 H 5.502906 4.168881 9.341039 0.000000 45 H 11.600603 9.310707 2.267056 10.392971 0.000000 46 H 8.400476 8.022852 4.774074 7.655331 4.295411 47 H 13.147641 11.271488 4.702734 11.667794 2.461253 48 H 10.446521 10.256056 6.322297 9.330849 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611528066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1623 869. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000682 -0.000002895 -0.000001927 2 9 0.000000479 -0.000002379 -0.000000137 3 9 -0.000000304 0.000001286 0.000000633 4 8 -0.000000382 0.000001353 0.000000653 5 7 -0.000000072 -0.000001196 0.000003108 6 7 0.000000030 -0.000000159 -0.000001543 7 7 -0.000000417 -0.000000018 0.000003583 8 7 0.000000019 -0.000001318 0.000005250 9 7 -0.000000457 0.000002781 -0.000001086 10 6 0.000000156 -0.000000070 0.000000276 11 6 0.000000144 -0.000000400 -0.000001553 12 6 0.000000266 -0.000001475 0.000001443 13 6 -0.000000147 0.000000380 0.000000388 14 6 -0.000000054 0.000000989 -0.000002796 15 6 0.000000489 -0.000001260 -0.000001773 16 6 0.000000220 -0.000000901 0.000000238 17 6 -0.000000493 0.000001933 0.000000606 18 6 0.000000164 -0.000001017 -0.000001685 19 6 0.000000024 -0.000000579 0.000000138 20 6 -0.000000482 0.000002252 0.000000774 21 6 0.000000228 -0.000001762 0.000004036 22 6 0.000000757 -0.000002997 -0.000001842 23 6 -0.000000203 0.000000990 0.000000570 24 6 0.000000159 -0.000000308 -0.000001583 25 6 -0.000000355 0.000000297 0.000005579 26 6 0.000000484 -0.000001142 -0.000001962 27 6 -0.000000197 0.000001376 -0.000001192 28 6 0.000000184 -0.000000279 -0.000002014 29 6 -0.000000206 0.000002089 -0.000000828 30 6 -0.000000055 0.000001320 -0.000001370 31 6 -0.000000612 0.000002004 -0.000001143 32 1 0.000000418 -0.000001432 -0.000001942 33 1 0.000000203 -0.000001394 0.000001622 34 1 0.000000423 -0.000002626 0.000001026 35 1 -0.000000262 0.000002015 -0.000002384 36 1 -0.000000130 0.000001466 -0.000002694 37 1 0.000000123 0.000000674 -0.000004026 38 1 -0.000000424 0.000001572 0.000001890 39 1 -0.000000604 0.000002878 0.000000831 40 1 0.000000344 -0.000001585 0.000000084 41 1 -0.000000770 0.000003471 0.000001002 42 1 0.000000446 -0.000003113 0.000003432 43 1 0.000000915 -0.000003737 -0.000002065 44 1 -0.000000589 0.000000985 0.000006220 45 1 0.000000611 -0.000002396 -0.000002411 46 1 -0.000000376 0.000001942 -0.000000744 47 1 0.000000300 -0.000000983 -0.000002189 48 1 -0.000000679 0.000003365 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000092 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= -3.68D-11 DEPred=-8.17D-12 R= 4.51D+00 Trust test= 4.51D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00092 0.00257 0.00401 0.00453 0.00589 Eigenvalues --- 0.00828 0.00956 0.01287 0.01459 0.01502 Eigenvalues --- 0.01586 0.01834 0.01946 0.02092 0.02106 Eigenvalues --- 0.02148 0.02153 0.02186 0.02188 0.02194 Eigenvalues --- 0.02202 0.02209 0.02218 0.02230 0.02239 Eigenvalues --- 0.02272 0.02280 0.02283 0.02309 0.02456 Eigenvalues --- 0.02502 0.02558 0.02726 0.02859 0.04065 Eigenvalues --- 0.04881 0.05108 0.05349 0.05638 0.05690 Eigenvalues --- 0.05726 0.05825 0.06722 0.06989 0.06997 Eigenvalues --- 0.07805 0.08473 0.08729 0.09227 0.12230 Eigenvalues --- 0.14028 0.14921 0.15406 0.15967 0.15991 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16012 Eigenvalues --- 0.16039 0.16048 0.16101 0.16283 0.17262 Eigenvalues --- 0.17702 0.19731 0.20476 0.20725 0.22101 Eigenvalues --- 0.22451 0.22760 0.23070 0.23738 0.24093 Eigenvalues --- 0.24227 0.24571 0.24921 0.25001 0.25189 Eigenvalues --- 0.25523 0.25965 0.26176 0.27021 0.27874 Eigenvalues --- 0.28410 0.29043 0.29893 0.31085 0.31656 Eigenvalues --- 0.32620 0.33687 0.34081 0.34121 0.34558 Eigenvalues --- 0.34572 0.34643 0.34907 0.34960 0.35200 Eigenvalues --- 0.35473 0.35494 0.35539 0.35619 0.35663 Eigenvalues --- 0.35697 0.35768 0.35919 0.36187 0.36439 Eigenvalues --- 0.37297 0.40071 0.40829 0.42060 0.42469 Eigenvalues --- 0.42912 0.43401 0.44305 0.45934 0.46097 Eigenvalues --- 0.46510 0.46765 0.47308 0.47494 0.47635 Eigenvalues --- 0.48055 0.49194 0.49678 0.50291 0.52381 Eigenvalues --- 0.52896 0.53287 0.55092 0.56546 0.60368 Eigenvalues --- 0.63442 0.65942 1.29974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.62243559D-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= 9.20762366D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 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 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 -0.00000 0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 -0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10964 A59 2.25226 0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 0.00000 0.00000 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1.05747 0.00000 0.00000 0.00002 0.00002 1.05749 D12 3.12682 0.00000 0.00000 0.00002 0.00002 3.12684 D13 1.96646 0.00000 0.00000 0.00004 0.00004 1.96650 D14 -2.23938 0.00000 0.00000 0.00004 0.00004 -2.23934 D15 -0.17003 0.00000 0.00000 0.00004 0.00004 -0.16999 D16 -0.01983 -0.00000 0.00000 0.00000 0.00000 -0.01983 D17 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D18 -3.01906 -0.00000 0.00000 -0.00002 -0.00002 -3.01907 D19 0.12973 -0.00000 0.00000 -0.00002 -0.00002 0.12970 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D22 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00053 D23 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D25 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D26 0.01601 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D27 -3.13318 -0.00000 0.00000 -0.00000 -0.00000 -3.13318 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13961 -0.00000 0.00000 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-3.04268 0.00000 0.00000 0.00001 0.00001 -3.04267 D49 0.10015 0.00000 0.00000 0.00001 0.00001 0.10016 D50 1.18218 0.00000 0.00000 0.00001 0.00001 1.18219 D51 -1.95818 0.00000 0.00000 0.00001 0.00001 -1.95816 D52 -0.93663 0.00000 0.00000 0.00001 0.00001 -0.93662 D53 2.20620 0.00000 0.00000 0.00001 0.00001 2.20621 D54 1.10610 -0.00000 0.00000 0.00000 0.00000 1.10610 D55 -0.99505 -0.00000 0.00000 0.00000 0.00000 -0.99505 D56 -3.08737 -0.00000 0.00000 0.00000 0.00000 -3.08737 D57 -1.06305 0.00000 0.00000 0.00000 0.00000 -1.06305 D58 3.11899 0.00000 0.00000 0.00000 0.00000 3.11899 D59 1.02667 0.00000 0.00000 0.00000 0.00000 1.02667 D60 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D61 1.05316 0.00000 0.00000 0.00000 0.00000 1.05316 D62 -1.03916 0.00000 0.00000 0.00000 0.00000 -1.03916 D63 1.86192 -0.00000 0.00000 0.00000 0.00000 1.86192 D64 -1.28302 0.00000 0.00000 0.00001 0.00001 -1.28301 D65 -2.25662 -0.00000 0.00000 0.00000 0.00000 -2.25662 D66 0.88162 0.00000 0.00000 0.00001 0.00001 0.88163 D67 -0.17297 0.00000 0.00000 0.00000 0.00000 -0.17297 D68 2.96527 0.00000 0.00000 0.00001 0.00001 2.96528 D69 0.00760 0.00000 0.00000 -0.00000 -0.00000 0.00760 D70 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D71 -3.13517 0.00000 0.00000 -0.00000 -0.00000 -3.13517 D72 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D74 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00766 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13276 D77 3.13596 -0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00517 -0.00000 0.00000 -0.00001 -0.00001 0.00516 D86 -3.12664 0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00001 -0.00001 3.13889 D88 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95713 -0.00000 0.00000 0.00003 0.00003 -2.95710 D90 0.18453 0.00000 0.00000 0.00003 0.00003 0.18456 D91 0.19261 -0.00000 0.00000 0.00003 0.00003 0.19265 D92 -2.94891 0.00000 0.00000 0.00004 0.00004 -2.94887 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 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02108 0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00804 0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12058 -0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 0.00000 0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000185 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.101395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757903 -1.550578 2.613063 2 9 0 -3.555503 -0.924466 1.740383 3 9 0 -6.938747 -0.986763 -1.491307 4 8 0 -0.783488 0.306917 -1.221764 5 7 0 -2.203926 2.004664 0.784539 6 7 0 1.569239 -1.036899 0.238648 7 7 0 -1.994792 2.742623 -0.325252 8 7 0 -3.829885 3.466281 0.764811 9 7 0 8.696925 0.780215 -1.731215 10 6 0 -1.506683 -0.179451 -0.116642 11 6 0 -0.867550 -1.537799 0.291029 12 6 0 -1.387856 0.834093 1.047002 13 6 0 -2.976271 -0.397503 -0.489794 14 6 0 -0.783496 -2.491119 -0.903682 15 6 0 0.498761 -1.349450 0.899623 16 6 0 -3.934639 -0.764431 0.453140 17 6 0 -3.420289 -0.237491 -1.803049 18 6 0 2.669155 -0.932614 1.066608 19 6 0 -5.270058 -0.968551 0.152873 20 6 0 -4.752045 -0.433288 -2.158126 21 6 0 -3.306762 2.438576 1.412963 22 6 0 2.416276 -1.173668 2.389634 23 6 0 -5.651818 -0.795550 -1.168947 24 6 0 3.973947 -0.574159 0.479414 25 6 0 -2.993633 3.608026 -0.292567 26 6 0 5.158123 -0.666407 1.223090 27 6 0 4.034347 -0.132022 -0.848470 28 6 0 6.375392 -0.316923 0.660542 29 6 0 5.247167 0.218472 -1.422399 30 6 0 6.421049 0.127691 -0.666437 31 6 0 7.681716 0.489122 -1.256148 32 1 0 -1.519441 -1.969361 1.057723 33 1 0 -0.343545 1.144345 1.131919 34 1 0 -1.718957 0.407371 1.993635 35 1 0 -0.125213 -2.073272 -1.666066 36 1 0 -1.773569 -2.651026 -1.336587 37 1 0 -0.383524 -3.455342 -0.583060 38 1 0 -1.026605 1.241756 -1.341670 39 1 0 -2.695078 0.039448 -2.559121 40 1 0 -5.980302 -1.249107 0.920362 41 1 0 -5.093612 -0.310088 -3.178656 42 1 0 -3.674820 1.985523 2.323038 43 1 0 3.095580 -1.143332 3.228598 44 1 0 -3.115185 4.364798 -1.054154 45 1 0 5.135381 -1.024931 2.246365 46 1 0 3.117498 -0.064815 -1.421997 47 1 0 7.289589 -0.391509 1.238427 48 1 0 5.290840 0.562810 -2.449540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445116 0.000000 3 F 8.740833 4.679107 0.000000 4 O 4.531232 4.239656 6.295513 0.000000 5 N 4.975508 3.364550 6.045382 2.987514 0.000000 6 N 2.561245 5.341426 8.682229 3.077982 4.877077 7 N 5.885796 4.488898 6.301642 2.864202 1.349057 8 N 7.045048 4.506183 5.880875 4.817530 2.186425 9 N 9.345235 12.848343 15.737027 9.505882 11.254193 10 C 3.802582 2.863782 5.661164 1.407430 2.463460 11 C 2.834448 3.114786 6.351362 2.387171 3.818180 12 C 3.569801 2.876108 6.369531 2.406340 1.450895 13 C 4.990126 2.363660 4.129343 2.416668 2.826809 14 C 3.953229 4.138780 6.363608 2.816058 5.007972 15 C 1.744558 4.162276 7.820781 2.981274 4.309042 16 C 5.225250 1.351425 3.585384 3.725968 3.282237 17 C 6.219608 3.611942 3.610836 2.754450 3.633512 18 C 2.535012 6.261022 9.942719 4.323636 5.696849 19 C 6.536635 2.337056 2.342687 4.862691 4.317427 20 C 7.373744 4.107473 2.352158 4.144167 4.593016 21 C 5.820231 3.388085 5.775729 4.225241 1.341433 22 C 1.715280 6.012135 10.129813 5.047060 5.833044 23 C 7.480521 3.588225 1.340397 4.991879 4.852347 24 C 3.981054 7.642341 11.096887 5.128693 6.701459 25 C 7.009130 4.999206 6.173571 4.079886 2.086759 26 C 4.698481 8.732781 12.401809 6.498263 7.843897 27 C 4.972886 8.058284 11.025090 4.852170 6.793246 28 C 6.073749 10.007889 13.503535 7.428447 8.888748 29 C 6.290308 9.423189 12.245564 6.034640 7.973697 30 C 6.755955 10.316559 13.431551 7.228130 8.945309 31 C 8.189650 11.715482 14.696649 8.467235 10.207213 32 H 2.789401 2.388174 6.068932 3.304410 4.041785 33 H 3.266433 3.868705 7.410778 2.536663 2.078904 34 H 3.217466 2.282723 6.429202 3.350221 2.061178 35 H 4.400460 4.968958 6.901833 2.509190 5.191925 36 H 4.818616 3.952725 5.428883 3.121357 5.134183 37 H 3.891810 4.676021 7.063267 3.836992 5.915730 38 H 5.159604 4.537278 6.319978 0.973348 2.547328 39 H 6.418936 4.489454 4.494671 2.348242 3.909395 40 H 6.954102 2.580209 2.608369 5.832392 4.986631 41 H 8.326046 5.190393 2.590281 4.773604 5.423586 42 H 5.677778 2.970145 5.834118 4.872693 2.128585 43 H 2.451422 6.819061 11.090074 6.079154 6.630842 44 H 7.964983 5.998301 6.591656 4.683086 3.127525 45 H 4.424148 8.706180 12.639471 6.988186 8.073464 46 H 4.904782 7.434285 10.098657 3.923770 6.121201 47 H 6.774658 10.869775 14.500046 8.468466 9.801759 48 H 7.116451 9.900769 12.364554 6.202449 8.289133 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050250 2.253771 0.000000 9 N 7.614865 10.960867 13.052436 0.000000 10 C 3.212903 2.969896 4.411982 10.375039 0.000000 11 C 2.488290 4.469059 5.834442 10.046982 1.555570 12 C 3.591442 2.427744 3.601605 10.460602 1.547727 13 C 4.647701 3.294050 4.151086 11.797952 1.531821 14 C 2.992497 5.403136 6.896012 10.063043 2.546810 15 C 1.296341 4.946027 6.476620 8.869424 2.534462 16 C 5.514791 4.082686 4.243470 12.911768 2.561605 17 C 5.450043 3.618978 4.525440 12.160089 2.551318 18 C 1.380655 6.098938 7.853590 6.862624 4.405107 19 C 6.840177 4.972804 4.702797 14.201570 3.854647 20 C 6.787304 4.587840 4.959897 13.510353 3.842455 21 C 6.101912 2.198886 1.322852 12.518967 3.526193 22 C 2.315797 6.493494 7.948818 7.761804 4.760200 23 C 7.360927 5.157938 5.022157 14.445955 4.320771 24 C 2.460633 6.875637 8.792406 5.387739 5.527060 25 C 6.532788 1.321996 1.355529 12.113438 4.072708 26 C 3.739850 8.073602 9.903203 4.831537 6.815546 27 C 2.842074 6.699840 8.797534 4.832293 5.589351 28 C 4.878060 8.966192 10.884447 3.509092 7.921492 29 C 4.226368 7.747325 9.885597 3.508811 6.890417 30 C 5.071045 8.819334 10.875491 2.595988 7.952707 31 C 6.474993 9.978961 12.060876 1.158047 9.282896 32 H 3.328711 4.933697 5.913557 10.941320 2.140811 33 H 3.035539 2.721113 4.204845 9.490007 2.159683 34 H 3.997265 3.302533 3.914455 11.068158 2.200611 35 H 2.751940 5.337224 7.093688 9.272365 2.809935 36 H 4.032510 5.492102 6.787175 11.025443 2.769147 37 H 3.215176 6.409167 7.848760 10.085275 3.494352 38 H 3.798431 2.055017 4.152608 9.742269 1.936750 39 H 5.212527 3.575993 4.907087 11.446043 2.725051 40 H 7.583228 5.776655 5.184918 15.052243 4.715168 41 H 7.523285 5.202273 5.604365 13.909090 4.717950 42 H 6.401553 3.226319 2.155171 13.074778 3.916627 43 H 3.358696 7.324096 8.676453 7.724949 5.770661 44 H 7.265913 2.101911 2.150991 12.362589 4.910845 45 H 4.092485 8.464458 10.136172 5.635981 7.100399 46 H 2.469776 5.934650 8.094252 5.651522 4.806262 47 H 5.842815 9.923085 11.779200 3.488883 8.902561 48 H 4.861660 7.895861 10.097021 3.487789 7.224935 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530145 0.000000 14 C 1.530758 3.902237 3.059869 0.000000 15 C 1.507537 2.889446 3.861675 2.489880 0.000000 16 C 3.167240 3.064972 1.393639 3.840849 4.494065 17 C 3.548583 3.660856 1.395490 3.583348 4.888746 18 C 3.670974 4.425039 5.880440 4.269869 2.216359 19 C 4.441307 4.372698 2.449607 4.854252 5.829408 20 C 4.723093 4.816312 2.436797 4.643025 6.144928 21 C 4.797921 2.527943 3.431188 6.002967 5.393946 22 C 3.914109 4.506127 6.162232 4.777044 2.434727 23 C 5.056846 5.074203 2.788950 5.161965 6.512711 24 C 4.940059 5.572635 7.019695 5.312340 3.585327 25 C 5.598243 3.473856 4.010419 6.515960 6.180186 26 C 6.159286 6.718061 8.317130 6.569290 4.720258 27 C 5.225252 5.824643 7.024806 5.364700 4.127751 28 C 7.354406 7.857621 9.422493 7.643534 5.971438 29 C 6.588633 7.106367 8.299043 6.631731 5.513395 30 C 7.537524 8.025825 9.413642 7.669414 6.301427 31 C 8.921442 9.363794 10.722225 8.981419 7.721564 32 H 1.095001 2.806560 2.643464 2.158925 2.117174 33 H 2.859296 1.092727 3.455213 4.189729 2.642433 34 H 2.721662 1.089878 2.897599 4.203662 3.033406 35 H 2.160560 4.172263 3.510036 1.090488 2.737887 36 H 2.170087 4.239849 2.691081 1.092347 3.443576 37 H 2.162241 4.697343 4.010164 1.092017 2.722418 38 H 3.227527 2.449989 2.685901 3.766337 3.750265 39 H 3.735094 3.917195 2.133567 3.577485 4.908417 40 H 5.159423 5.044435 3.426072 5.645930 6.479873 41 H 5.604070 5.735675 3.423559 5.339430 6.999091 42 H 4.942027 2.860816 3.752174 6.229912 5.528737 43 H 4.948870 5.363838 7.158916 5.825761 3.494292 44 H 6.457711 4.456950 4.797635 7.243136 7.037789 45 H 6.334157 6.888183 8.583655 6.863353 4.839140 46 H 4.580911 5.215573 6.173630 4.623133 3.728001 47 H 8.291589 8.765660 10.410316 8.612299 6.866425 48 H 7.060386 7.543499 8.550318 6.972354 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634359 6.767530 0.000000 19 C 1.383897 2.789575 7.991703 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402167 4.185326 6.869968 4.129270 4.805113 22 C 6.652188 7.247104 1.368375 8.007803 8.521450 23 C 2.362380 2.386050 8.617139 1.386679 1.385388 24 C 7.910918 7.745819 1.475049 9.258176 9.116984 25 C 4.534307 4.153503 7.384575 5.130846 4.785868 26 C 9.125829 9.106627 2.508050 10.487308 10.473700 27 C 8.099312 7.516245 2.484395 9.395447 8.888568 28 C 10.321822 10.101038 3.778910 11.674711 11.479472 29 C 9.422807 8.687784 3.763815 10.700586 10.047404 30 C 10.454166 9.913484 4.266661 11.770939 11.286179 31 C 11.808165 11.139192 5.704586 13.109486 12.500513 32 H 2.765964 3.846636 4.315004 3.985913 4.811541 33 H 4.123120 4.471002 3.659834 5.449165 5.722603 34 H 2.942021 4.210129 4.680861 4.229880 5.209937 35 H 4.551464 3.774438 4.071499 5.567619 4.933482 36 H 3.381210 2.958787 5.335362 4.156278 3.803236 37 H 4.574399 4.589649 4.290037 5.532083 5.540542 38 H 3.962675 2.851450 4.917960 5.012586 4.165486 39 H 3.355063 1.083638 6.547199 3.873177 2.148345 40 H 2.153589 3.872209 8.656482 1.082680 3.413394 41 H 3.839217 2.167389 8.869632 3.400558 1.083203 42 H 3.335607 4.693738 7.095080 3.997619 5.204987 43 H 7.567741 8.282183 2.213693 8.914849 9.544955 44 H 5.408551 4.672793 8.125195 5.877500 5.188419 45 H 9.249258 9.498279 2.735438 10.614097 10.840238 46 H 7.330637 6.551159 2.673433 8.581845 7.912482 47 H 11.257843 11.134441 4.655183 12.619673 12.511565 48 H 9.761997 8.771671 4.633878 10.984088 10.096369 21 22 23 24 25 21 C 0.000000 22 C 6.837789 0.000000 23 C 4.756586 8.826133 0.000000 24 C 7.934533 2.536669 9.768391 0.000000 25 C 2.091530 7.702332 5.217803 8.162954 0.000000 26 C 9.018384 3.022559 11.072189 1.401370 9.328405 27 C 8.100242 3.766762 9.714153 1.400860 7.980570 28 C 10.094703 4.404358 12.174970 2.421965 10.202563 29 C 9.281048 4.948089 10.948989 2.422033 8.982004 30 C 10.212463 5.203009 12.118540 2.791751 10.044339 31 C 11.474806 6.616756 13.395564 4.229692 11.163294 32 H 4.769761 4.230483 4.838639 5.697223 5.924843 33 H 3.245717 3.817282 6.102044 4.692521 3.888683 34 H 2.642745 4.444846 5.188096 5.972054 4.134696 35 H 6.321348 4.870026 5.694126 4.863491 6.510874 36 H 5.984542 5.798457 4.302523 6.375357 6.461753 37 H 6.875150 4.677802 5.930656 5.330819 7.535796 38 H 3.770875 5.622307 5.056980 5.623115 3.251008 39 H 4.680536 7.217186 3.372257 7.354258 4.238059 40 H 4.581427 8.524493 2.163060 9.986845 5.829504 41 H 5.641893 9.388826 2.141541 9.781199 5.300098 42 H 1.081185 6.861952 4.882300 8.273728 3.152447 43 H 7.557551 1.079923 9.796751 2.941682 8.488376 44 H 3.135873 8.551686 5.751250 8.775017 1.080506 45 H 9.162981 2.726936 11.317272 2.161998 9.694913 46 H 7.454870 4.031104 8.803347 2.146696 7.218816 47 H 10.969161 5.068158 13.169613 3.406309 11.139339 48 H 9.610213 5.890338 11.100758 3.406711 9.086164 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455584 2.455182 1.437942 32 H 6.805506 6.152556 8.075686 7.531574 8.391766 33 H 5.792710 4.971618 6.892142 6.215934 7.073004 34 H 7.002926 6.439643 8.235304 7.760918 8.568191 35 H 6.183861 4.662495 7.124306 5.845847 6.978326 36 H 7.651080 6.349451 8.708739 7.584993 8.678832 37 H 6.461440 5.534662 7.555076 6.775403 7.690728 38 H 6.962036 5.267233 7.824826 6.357188 7.560729 39 H 8.745063 6.945566 9.631545 8.025176 9.310951 40 H 11.157765 10.230828 12.393533 11.562802 12.578037 41 H 11.162456 9.422373 12.094526 10.502168 11.793656 42 H 9.287815 8.600797 10.443751 9.836291 10.691823 43 H 2.916094 4.304243 4.246767 5.302415 5.276886 44 H 9.947185 8.448639 10.720529 9.341122 10.442373 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398631 3.329174 0.000000 34 H 9.946880 2.562146 1.782539 0.000000 35 H 8.226910 3.061649 4.269596 4.699683 0.000000 36 H 9.963404 2.502392 4.747981 4.521852 1.777480 37 H 9.003330 2.488095 4.909162 4.831489 1.774752 38 H 8.741203 4.038719 2.568015 3.507109 3.450674 39 H 10.467942 4.301046 4.513788 4.670735 3.444611 40 H 13.943077 4.520721 6.127512 4.696264 6.453753 41 H 12.943871 5.785740 6.577201 6.217366 5.484682 42 H 12.000863 4.678439 3.636447 2.534654 6.707197 43 H 6.618950 5.166570 4.632181 5.206686 5.932624 44 H 11.473218 6.864983 4.778307 5.186492 7.124824 45 H 4.587350 6.825795 5.997197 7.006947 6.639276 46 H 4.600700 5.592630 4.468039 5.939764 3.822126 47 H 2.674357 8.951049 7.786843 9.075376 8.139023 48 H 2.673182 8.068006 6.701591 8.300796 6.074240 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963803 4.801226 0.000000 39 H 3.095548 4.632673 2.389882 0.000000 40 H 4.975520 6.200942 5.988348 4.955792 0.000000 41 H 4.460481 6.230142 4.724753 2.501792 4.297665 42 H 6.205255 6.991499 4.582175 5.346268 4.212550 43 H 6.842709 5.654936 6.600636 8.272145 9.365404 44 H 7.148530 8.296896 3.768053 4.598920 6.604811 45 H 7.950806 6.661146 7.482108 9.248875 11.196739 46 H 5.533382 4.945366 4.345937 5.923679 9.468853 47 H 9.689012 8.460589 8.859093 10.691149 13.301378 48 H 7.840490 7.199146 6.449686 8.003799 11.902854 41 42 43 44 45 41 H 0.000000 42 H 6.127923 0.000000 43 H 10.431206 7.513194 0.000000 44 H 5.502931 4.168881 9.341041 0.000000 45 H 11.600610 9.310659 2.267066 10.393000 0.000000 46 H 8.400497 8.022766 4.774066 7.655267 4.295410 47 H 13.147659 11.271421 4.702736 11.667806 2.461254 48 H 10.446550 10.255958 6.322289 9.330781 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6614615059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 976. Iteration 1 A*A^-1 deviation from orthogonality is 4.77D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2625. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2356 2249. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000848 -0.000003455 -0.000002149 2 9 0.000000588 -0.000002438 -0.000000193 3 9 -0.000000484 0.000001261 0.000000561 4 8 -0.000000238 0.000001550 0.000000538 5 7 -0.000000177 -0.000001090 0.000003110 6 7 0.000000047 -0.000000273 -0.000001488 7 7 -0.000000225 0.000000540 0.000004289 8 7 -0.000000084 -0.000001233 0.000005384 9 7 -0.000000692 0.000002663 -0.000001020 10 6 -0.000000222 0.000000047 0.000000331 11 6 0.000000337 -0.000000275 -0.000001497 12 6 0.000000228 -0.000001460 0.000001418 13 6 -0.000000127 0.000000245 0.000000346 14 6 -0.000000016 0.000001062 -0.000002618 15 6 0.000000305 -0.000000908 -0.000001667 16 6 0.000000328 -0.000000820 0.000000124 17 6 -0.000000329 0.000001895 0.000000756 18 6 0.000000608 -0.000001221 -0.000001584 19 6 -0.000000087 -0.000000609 0.000000058 20 6 -0.000000586 0.000002236 0.000000642 21 6 0.000000334 -0.000002121 0.000003884 22 6 0.000000546 -0.000002503 -0.000001994 23 6 0.000000022 0.000000979 0.000000822 24 6 0.000000122 -0.000000343 -0.000001597 25 6 -0.000000208 -0.000000173 0.000004838 26 6 0.000000284 -0.000001081 -0.000002096 27 6 -0.000000157 0.000001314 -0.000000954 28 6 0.000000088 -0.000000337 -0.000001915 29 6 -0.000000439 0.000002092 -0.000000997 30 6 -0.000000275 0.000001209 -0.000001222 31 6 0.000000008 0.000002238 -0.000001380 32 1 0.000000352 -0.000001476 -0.000001805 33 1 0.000000201 -0.000001452 0.000001617 34 1 0.000000447 -0.000002583 0.000001033 35 1 -0.000000289 0.000001969 -0.000002400 36 1 -0.000000204 0.000001488 -0.000002738 37 1 0.000000085 0.000000614 -0.000004048 38 1 -0.000000438 0.000001529 0.000001885 39 1 -0.000000696 0.000002950 0.000000816 40 1 0.000000357 -0.000001608 0.000000090 41 1 -0.000000749 0.000003500 0.000000983 42 1 0.000000360 -0.000003191 0.000003466 43 1 0.000000872 -0.000003737 -0.000002047 44 1 -0.000000653 0.000001092 0.000006249 45 1 0.000000658 -0.000002397 -0.000002337 46 1 -0.000000332 0.000001942 -0.000000816 47 1 0.000000344 -0.000000990 -0.000002123 48 1 -0.000000662 0.000003359 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 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 0.000000255 RMS 0.000000078 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= 3.96D-11 DEPred=-4.10D-11 R=-9.65D-01 Trust test=-9.65D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00104 0.00260 0.00285 0.00459 0.00603 Eigenvalues --- 0.00823 0.00960 0.01292 0.01459 0.01504 Eigenvalues --- 0.01592 0.01835 0.01942 0.02090 0.02107 Eigenvalues --- 0.02149 0.02153 0.02186 0.02189 0.02195 Eigenvalues --- 0.02202 0.02209 0.02219 0.02227 0.02239 Eigenvalues --- 0.02273 0.02281 0.02284 0.02310 0.02467 Eigenvalues --- 0.02502 0.02652 0.02726 0.02857 0.04076 Eigenvalues --- 0.04898 0.05146 0.05355 0.05637 0.05698 Eigenvalues --- 0.05726 0.05833 0.06731 0.07052 0.07255 Eigenvalues --- 0.07817 0.08460 0.08780 0.09240 0.12363 Eigenvalues --- 0.14318 0.15086 0.15358 0.15960 0.15989 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16036 0.16056 0.16103 0.16279 0.17274 Eigenvalues --- 0.17643 0.19889 0.20445 0.21100 0.22100 Eigenvalues --- 0.22486 0.22751 0.23127 0.23740 0.24100 Eigenvalues --- 0.24229 0.24542 0.24919 0.25001 0.25184 Eigenvalues --- 0.25469 0.25967 0.26218 0.26941 0.27873 Eigenvalues --- 0.28523 0.29146 0.29956 0.31097 0.31779 Eigenvalues --- 0.32583 0.33827 0.34064 0.34104 0.34567 Eigenvalues --- 0.34573 0.34632 0.34949 0.34990 0.35220 Eigenvalues --- 0.35472 0.35493 0.35544 0.35618 0.35669 Eigenvalues --- 0.35701 0.35777 0.35921 0.36195 0.36430 Eigenvalues --- 0.37315 0.40190 0.40855 0.42046 0.42621 Eigenvalues --- 0.43044 0.43507 0.44328 0.46077 0.46142 Eigenvalues --- 0.46565 0.46849 0.47313 0.47527 0.47665 Eigenvalues --- 0.48057 0.49292 0.49735 0.50430 0.52386 Eigenvalues --- 0.52906 0.53328 0.55119 0.56574 0.60600 Eigenvalues --- 0.63488 0.65971 1.30085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.14717209D-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: 0.45674 0.54326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 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 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09780 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91335 0.00000 -0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 -0.00000 0.00000 2.11551 A29 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91788 0.00000 0.00000 -0.00000 0.00000 1.91788 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 -0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 -0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 -0.00000 0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 0.00000 -0.00000 0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 -0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 0.00000 -0.00000 2.04214 A49 2.11465 -0.00000 -0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 -0.00000 -0.00000 0.00000 -0.00000 2.12465 A53 2.09167 0.00000 0.00000 -0.00000 0.00000 2.09167 A54 1.92503 -0.00000 0.00000 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2.07696 0.00000 0.00000 -0.00000 0.00000 2.07696 A74 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 -0.00000 -0.00000 0.00000 0.00000 2.08717 A79 2.10316 0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 0.00000 0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 0.00000 -0.00000 0.00000 0.00000 -3.13837 D3 -0.00612 -0.00000 -0.00000 0.00000 -0.00000 -0.00612 D4 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90019 -0.00000 0.00000 -0.00000 0.00000 -2.90019 D6 -0.82132 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.454630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757905 -1.550580 2.613060 2 9 0 -3.555505 -0.924485 1.740375 3 9 0 -6.938742 -0.986759 -1.491322 4 8 0 -0.783486 0.306930 -1.221754 5 7 0 -2.203934 2.004662 0.784554 6 7 0 1.569241 -1.036897 0.238647 7 7 0 -1.994793 2.742629 -0.325230 8 7 0 -3.829896 3.466275 0.764824 9 7 0 8.696929 0.780197 -1.731226 10 6 0 -1.506684 -0.179447 -0.116637 11 6 0 -0.867549 -1.537795 0.291029 12 6 0 -1.387863 0.834090 1.047013 13 6 0 -2.976270 -0.397499 -0.489795 14 6 0 -0.783496 -2.491112 -0.903686 15 6 0 0.498763 -1.349448 0.899622 16 6 0 -3.934638 -0.764439 0.453133 17 6 0 -3.420285 -0.237476 -1.803049 18 6 0 2.669157 -0.932612 1.066607 19 6 0 -5.270057 -0.968560 0.152862 20 6 0 -4.752040 -0.433272 -2.158131 21 6 0 -3.306775 2.438566 1.412972 22 6 0 2.416278 -1.173667 2.389632 23 6 0 -5.651814 -0.795546 -1.168958 24 6 0 3.973950 -0.574160 0.479411 25 6 0 -2.993637 3.608029 -0.292548 26 6 0 5.158120 -0.666361 1.223102 27 6 0 4.034356 -0.132072 -0.848489 28 6 0 6.375389 -0.316882 0.660551 29 6 0 5.247176 0.218416 -1.422421 30 6 0 6.421052 0.127681 -0.666444 31 6 0 7.681720 0.489108 -1.256158 32 1 0 -1.519439 -1.969361 1.057721 33 1 0 -0.343553 1.144343 1.131938 34 1 0 -1.718968 0.407361 1.993642 35 1 0 -0.125215 -2.073262 -1.666071 36 1 0 -1.773570 -2.651017 -1.336589 37 1 0 -0.383524 -3.455336 -0.583069 38 1 0 -1.026602 1.241770 -1.341654 39 1 0 -2.695074 0.039473 -2.559117 40 1 0 -5.980302 -1.249125 0.920346 41 1 0 -5.093606 -0.310063 -3.178661 42 1 0 -3.674839 1.985505 2.323042 43 1 0 3.095581 -1.143334 3.228596 44 1 0 -3.115185 4.364806 -1.054129 45 1 0 5.135374 -1.024842 2.246391 46 1 0 3.117512 -0.064901 -1.422028 47 1 0 7.289581 -0.391431 1.238449 48 1 0 5.290853 0.562715 -2.449575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445118 0.000000 3 F 8.740837 4.679107 0.000000 4 O 4.531228 4.239656 6.295513 0.000000 5 N 4.975507 3.364557 6.045381 2.987513 0.000000 6 N 2.561245 5.341427 8.682228 3.077980 4.877083 7 N 5.885792 4.488906 6.301646 2.864202 1.349057 8 N 7.045049 4.506191 5.880870 4.817527 2.186425 9 N 9.345237 12.848350 15.737024 9.505883 11.254211 10 C 3.802580 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114781 6.351363 2.387172 3.818180 12 C 3.569800 2.876110 6.369530 2.406340 1.450895 13 C 4.990127 2.363660 4.129343 2.416668 2.826809 14 C 3.953229 4.138769 6.363603 2.816062 5.007971 15 C 1.744558 4.162276 7.820782 2.981272 4.309044 16 C 5.225253 1.351425 3.585384 3.725968 3.282240 17 C 6.219609 3.611942 3.610836 2.754450 3.633508 18 C 2.535012 6.261026 9.942720 4.323633 5.696854 19 C 6.536639 2.337056 2.342687 4.862691 4.317429 20 C 7.373746 4.107473 2.352159 4.144167 4.593012 21 C 5.820234 3.388092 5.775722 4.225239 1.341433 22 C 1.715279 6.012139 10.129815 5.047055 5.833044 23 C 7.480524 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642345 11.096886 5.128691 6.701468 25 C 7.009127 4.999215 6.173572 4.079883 2.086759 26 C 4.698481 8.732781 12.401808 6.498253 7.843885 27 C 4.972888 8.058295 11.025090 4.852179 6.793284 28 C 6.073749 10.007889 13.503533 7.428439 8.888741 29 C 6.290310 9.423199 12.245563 6.034649 7.973735 30 C 6.755956 10.316565 13.431549 7.228130 8.945324 31 C 8.189651 11.715489 14.696646 8.467236 10.207230 32 H 2.789400 2.388168 6.068936 3.304411 4.041783 33 H 3.266427 3.868706 7.410777 2.536664 2.078904 34 H 3.217470 2.282723 6.429198 3.350221 2.061178 35 H 4.400461 4.968948 6.901824 2.509194 5.191926 36 H 4.818616 3.952710 5.428876 3.121363 5.134180 37 H 3.891811 4.676009 7.063263 3.836995 5.915730 38 H 5.159598 4.537280 6.319980 0.973348 2.547327 39 H 6.418937 4.489454 4.494670 2.348243 3.909389 40 H 6.954106 2.580209 2.608369 5.832392 4.986634 41 H 8.326049 5.190393 2.590282 4.773604 5.423581 42 H 5.677784 2.970149 5.834106 4.872691 2.128585 43 H 2.451421 6.819064 11.090077 6.079148 6.630843 44 H 7.964979 5.998311 6.591660 4.683084 3.127525 45 H 4.424148 8.706176 12.639472 6.988172 8.073432 46 H 4.904785 7.434300 10.098657 3.923793 6.121264 47 H 6.774657 10.869773 14.500043 8.468454 9.801740 48 H 7.116454 9.900783 12.364552 6.202465 8.289188 6 7 8 9 10 6 N 0.000000 7 N 5.225430 0.000000 8 N 7.050255 2.253771 0.000000 9 N 7.614865 10.960880 13.052457 0.000000 10 C 3.212906 2.969897 4.411981 10.375044 0.000000 11 C 2.488290 4.469059 5.834441 10.046982 1.555570 12 C 3.591450 2.427744 3.601604 10.460619 1.547727 13 C 4.647701 3.294053 4.151084 11.797953 1.531821 14 C 2.992497 5.403138 6.896008 10.063039 2.546810 15 C 1.296341 4.946026 6.476622 8.869424 2.534462 16 C 5.514792 4.082692 4.243472 12.911771 2.561604 17 C 5.450043 3.618978 4.525430 12.160087 2.551318 18 C 1.380655 6.098938 7.853596 6.862625 4.405108 19 C 6.840177 4.972811 4.702799 14.201572 3.854647 20 C 6.787304 4.587841 4.959887 13.510349 3.842455 21 C 6.101919 2.198886 1.322852 12.518989 3.526191 22 C 2.315797 6.493489 7.948820 7.761806 4.760198 23 C 7.360927 5.157942 5.022153 14.445953 4.320771 24 C 2.460633 6.875640 8.792416 5.387740 5.527062 25 C 6.532791 1.321996 1.355529 12.113454 4.072707 26 C 3.739853 8.073581 9.903188 4.831537 6.815541 27 C 2.842070 6.699876 8.797575 4.832293 5.589362 28 C 4.878062 8.966177 10.884438 3.509093 7.921489 29 C 4.226365 7.747361 9.885639 3.508811 6.890427 30 C 5.071045 8.819344 10.875508 2.595988 7.952711 31 C 6.474993 9.978972 12.060895 1.158047 9.282900 32 H 3.328711 4.933697 5.913555 10.941319 2.140811 33 H 3.035549 2.721112 4.204846 9.490028 2.159684 34 H 3.997275 3.302533 3.914455 11.068178 2.200610 35 H 2.751942 5.337226 7.093686 9.272363 2.809935 36 H 4.032511 5.492104 6.787170 11.025440 2.769146 37 H 3.215175 6.409168 7.848757 10.085268 3.494352 38 H 3.798431 2.055016 4.152605 9.742273 1.936750 39 H 5.212527 3.575989 4.907074 11.446039 2.725052 40 H 7.583228 5.776663 5.184922 15.052245 4.715167 41 H 7.523284 5.202272 5.604352 13.909083 4.717950 42 H 6.401562 3.226319 2.155171 13.074805 3.916625 43 H 3.358696 7.324091 8.676457 7.724954 5.770659 44 H 7.265915 2.101911 2.150991 12.362602 4.910845 45 H 4.092492 8.464418 10.136135 5.635981 7.100390 46 H 2.469769 5.934716 8.094319 5.651522 4.806282 47 H 5.842818 9.923055 11.779176 3.488884 8.902554 48 H 4.861655 7.895917 10.097083 3.487790 7.224951 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059865 0.000000 15 C 1.507536 2.889449 3.861675 2.489880 0.000000 16 C 3.167238 3.064972 1.393638 3.840840 4.494066 17 C 3.548585 3.660854 1.395491 3.583349 4.888747 18 C 3.670975 4.425046 5.880441 4.269870 2.216359 19 C 4.441306 4.372698 2.449608 4.854244 5.829409 20 C 4.723095 4.816310 2.436797 4.643024 6.144929 21 C 4.797920 2.527943 3.431184 6.002963 5.393950 22 C 3.914108 4.506129 6.162232 4.777045 2.434727 23 C 5.056846 5.074202 2.788950 5.161960 6.512712 24 C 4.940059 5.572645 7.019695 5.312340 3.585327 25 C 5.598242 3.473856 4.010419 6.515959 6.180186 26 C 6.159289 6.718054 8.317127 6.569304 4.720261 27 C 5.225248 5.824676 7.024812 5.364682 4.127749 28 C 7.354409 7.857618 9.422490 7.643544 5.971439 29 C 6.588630 7.106398 8.299048 6.631715 5.513393 30 C 7.537524 8.025839 9.413643 7.669412 6.301427 31 C 8.921441 9.363810 10.722226 8.981416 7.721564 32 H 1.095001 2.806557 2.643466 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189731 2.642434 34 H 2.721662 1.089878 2.897597 4.203661 3.033412 35 H 2.160560 4.172265 3.510031 1.090488 2.737888 36 H 2.170087 4.239847 2.691076 1.092347 3.443576 37 H 2.162241 4.697343 4.010162 1.092017 2.722419 38 H 3.227527 2.449989 2.685902 3.766341 3.750262 39 H 3.735098 3.917192 2.133568 3.577491 4.908418 40 H 5.159420 5.044435 3.426072 5.645920 6.479874 41 H 5.604072 5.735672 3.423559 5.339431 6.999092 42 H 4.942025 2.860816 3.752167 6.229907 5.528742 43 H 4.948869 5.363840 7.158916 5.825762 3.494292 44 H 6.457710 4.456950 4.797637 7.243136 7.037788 45 H 6.334165 6.888161 8.583650 6.863378 4.839145 46 H 4.580904 5.215625 6.173642 4.623099 3.727997 47 H 8.291593 8.765648 10.410310 8.612316 6.866427 48 H 7.060380 7.543542 8.550326 6.972328 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634361 6.767529 0.000000 19 C 1.383897 2.789575 7.991705 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402167 4.185317 6.869977 4.129268 4.805104 22 C 6.652190 7.247103 1.368375 8.007806 8.521450 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910920 7.745818 1.475049 9.258177 9.116982 25 C 4.534313 4.153498 7.384576 5.130851 4.785864 26 C 9.125827 9.106623 2.508050 10.487307 10.473697 27 C 8.099319 7.516247 2.484396 9.395451 8.888567 28 C 10.321821 10.101033 3.778910 11.674710 11.479468 29 C 9.422814 8.687785 3.763815 10.700589 10.047402 30 C 10.454169 9.913482 4.266661 11.770940 11.286176 31 C 11.808168 11.139189 5.704587 13.109487 12.500509 32 H 2.765963 3.846642 4.315004 3.985914 4.811547 33 H 4.123120 4.471002 3.659841 5.449165 5.722603 34 H 2.942019 4.210126 4.680873 4.229877 5.209933 35 H 4.551455 3.774435 4.071502 5.567610 4.933477 36 H 3.381198 2.958790 5.335363 4.156266 3.803236 37 H 4.574391 4.589651 4.290038 5.532075 5.540543 38 H 3.962677 2.851451 4.917957 5.012588 4.165487 39 H 3.355063 1.083638 6.547198 3.873177 2.148345 40 H 2.153589 3.872209 8.656484 1.082680 3.413394 41 H 3.839217 2.167389 8.869631 3.400558 1.083203 42 H 3.335603 4.693726 7.095092 3.997612 5.204974 43 H 7.567744 8.282183 2.213694 8.914852 9.544955 44 H 5.408557 4.672790 8.125194 5.877507 5.188417 45 H 9.249255 9.498275 2.735439 10.614096 10.840236 46 H 7.330648 6.551164 2.673433 8.581852 7.912483 47 H 11.257840 11.134435 4.655182 12.619671 12.511560 48 H 9.762005 8.771673 4.633878 10.984093 10.096367 21 22 23 24 25 21 C 0.000000 22 C 6.837794 0.000000 23 C 4.756580 8.826134 0.000000 24 C 7.934545 2.536669 9.768391 0.000000 25 C 2.091530 7.702330 5.217803 8.162958 0.000000 26 C 9.018374 3.022557 11.072187 1.401370 9.328384 27 C 8.100283 3.766765 9.714154 1.400860 7.980608 28 C 10.094698 4.404357 12.174968 2.421965 10.202548 29 C 9.281088 4.948093 10.948989 2.422034 8.982043 30 C 10.212482 5.203011 12.118538 2.791751 10.044351 31 C 11.474828 6.616758 13.395562 4.229693 11.163309 32 H 4.769758 4.230482 4.838643 5.697222 5.924842 33 H 3.245717 3.817281 6.102043 4.692533 3.888683 34 H 2.642745 4.444853 5.188092 5.972068 4.134696 35 H 6.321346 4.870029 5.694118 4.863492 6.510874 36 H 5.984535 5.798458 4.302516 6.375357 6.461752 37 H 6.875148 4.677804 5.930652 5.330817 7.535795 38 H 3.770872 5.622300 5.056982 5.623113 3.251005 39 H 4.680526 7.217184 3.372257 7.354256 4.238050 40 H 4.581428 8.524497 2.163060 9.986847 5.829512 41 H 5.641881 9.388826 2.141541 9.781196 5.300091 42 H 1.081185 6.861961 4.882288 8.273744 3.152447 43 H 7.557557 1.079923 9.796753 2.941684 8.488373 44 H 3.135873 8.551682 5.751253 8.775020 1.080506 45 H 9.162951 2.726931 11.317271 2.161999 9.694871 46 H 7.454934 4.031109 8.803350 2.146696 7.218884 47 H 10.969143 5.068155 13.169610 3.406309 11.139309 48 H 9.610271 5.890342 11.100758 3.406711 9.086225 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805509 6.152552 8.075688 7.531570 8.391765 33 H 5.792699 4.971660 6.892138 6.215974 7.073023 34 H 7.002925 6.439676 8.235307 7.760950 8.568209 35 H 6.183876 4.662477 7.124318 5.845831 6.978325 36 H 7.651092 6.349435 8.708749 7.584978 8.678830 37 H 6.461459 5.534635 7.555090 6.775378 7.690722 38 H 6.962021 5.267253 7.824813 6.357206 7.560731 39 H 8.745058 6.945567 9.631540 8.025175 9.310947 40 H 11.157765 10.230833 12.393533 11.562806 12.578039 41 H 11.162452 9.422370 12.094521 10.502163 11.793650 42 H 9.287811 8.600839 10.443752 9.836333 10.691845 43 H 2.916089 4.304250 4.246766 5.302422 5.276891 44 H 9.947161 8.448677 10.720510 9.341161 10.442382 45 H 1.084503 3.404051 2.133948 3.875354 3.386131 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398651 3.329169 0.000000 34 H 9.946900 2.562141 1.782539 0.000000 35 H 8.226908 3.061649 4.269603 4.699685 0.000000 36 H 9.963402 2.502391 4.747983 4.521847 1.777480 37 H 9.003324 2.488095 4.909164 4.831488 1.774752 38 H 8.741206 4.038719 2.568016 3.507108 3.450678 39 H 10.467938 4.301053 4.513788 4.670732 3.444613 40 H 13.943079 4.520720 6.127512 4.696261 6.453742 41 H 12.943865 5.785747 6.577200 6.217362 5.484679 42 H 12.000888 4.678435 3.636448 2.534655 6.707193 43 H 6.618954 5.166568 4.632180 5.206693 5.932627 44 H 11.473230 6.864983 4.778307 5.186492 7.124824 45 H 4.587349 6.825803 5.997167 7.006932 6.639303 46 H 4.600700 5.592623 4.468107 5.939812 3.822087 47 H 2.674357 8.951053 7.786827 9.075370 8.139041 48 H 2.673182 8.067999 6.701646 8.300838 6.074212 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963808 4.801229 0.000000 39 H 3.095559 4.632680 2.389881 0.000000 40 H 4.975505 6.200931 5.988350 4.955792 0.000000 41 H 4.460485 6.230145 4.724753 2.501792 4.297665 42 H 6.205245 6.991494 4.582172 5.346256 4.212546 43 H 6.842709 5.654937 6.600629 8.272143 9.365408 44 H 7.148531 8.296896 3.768051 4.598911 6.604821 45 H 7.950831 6.661184 7.482082 9.248870 11.196738 46 H 5.533352 4.945316 4.345979 5.923683 9.468860 47 H 9.689028 8.460613 8.859073 10.691142 13.301376 48 H 7.840465 7.199106 6.449717 8.003800 11.902860 41 42 43 44 45 41 H 0.000000 42 H 6.127908 0.000000 43 H 10.431206 7.513206 0.000000 44 H 5.502925 4.168881 9.341037 0.000000 45 H 11.600609 9.310636 2.267052 10.392953 0.000000 46 H 8.400495 8.022826 4.774076 7.655336 4.295411 47 H 13.147653 11.271410 4.702731 11.667770 2.461253 48 H 10.446545 10.256015 6.322298 9.330844 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611894424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2521 977. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2631 2174. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000703 -0.000003235 -0.000002056 2 9 0.000000535 -0.000002419 -0.000000130 3 9 -0.000000281 0.000001275 0.000000645 4 8 -0.000000289 0.000001401 0.000000627 5 7 0.000000110 -0.000001133 0.000003216 6 7 0.000000282 -0.000000194 -0.000001479 7 7 -0.000000282 0.000000420 0.000003853 8 7 0.000000030 -0.000001308 0.000005312 9 7 -0.000000591 0.000002728 -0.000001064 10 6 0.000000041 0.000000034 0.000000201 11 6 0.000000272 -0.000000468 -0.000001549 12 6 0.000000218 -0.000001482 0.000001467 13 6 0.000000014 0.000000358 0.000000323 14 6 -0.000000031 0.000001039 -0.000002705 15 6 0.000000248 -0.000001037 -0.000001569 16 6 0.000000061 -0.000000916 0.000000301 17 6 -0.000000497 0.000001914 0.000000545 18 6 0.000000397 -0.000001132 -0.000001798 19 6 0.000000061 -0.000000595 0.000000204 20 6 -0.000000574 0.000002226 0.000000787 21 6 -0.000000059 -0.000001914 0.000003901 22 6 0.000000689 -0.000002662 -0.000002020 23 6 -0.000000180 0.000001016 0.000000470 24 6 0.000000161 -0.000000328 -0.000001561 25 6 -0.000000346 0.000000005 0.000005227 26 6 0.000000209 -0.000001162 -0.000002085 27 6 -0.000000212 0.000001330 -0.000000906 28 6 0.000000130 -0.000000492 -0.000001632 29 6 -0.000000661 0.000002169 -0.000001054 30 6 -0.000000390 0.000001215 -0.000001246 31 6 0.000000177 0.000002242 -0.000001444 32 1 0.000000376 -0.000001442 -0.000001874 33 1 0.000000215 -0.000001442 0.000001582 34 1 0.000000441 -0.000002587 0.000001083 35 1 -0.000000265 0.000002005 -0.000002400 36 1 -0.000000169 0.000001487 -0.000002714 37 1 0.000000094 0.000000655 -0.000004024 38 1 -0.000000465 0.000001531 0.000001906 39 1 -0.000000628 0.000002912 0.000000833 40 1 0.000000325 -0.000001592 0.000000077 41 1 -0.000000742 0.000003474 0.000001023 42 1 0.000000445 -0.000003148 0.000003471 43 1 0.000000900 -0.000003741 -0.000002044 44 1 -0.000000599 0.000001022 0.000006237 45 1 0.000000662 -0.000002446 -0.000002441 46 1 -0.000000317 0.000002004 -0.000000753 47 1 0.000000403 -0.000001031 -0.000002192 48 1 -0.000000627 0.000003440 -0.000000550 ------------------------------------------------------------------- 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 0.000000489 RMS 0.000000085 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= -5.00D-11 DEPred=-2.45D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00242 0.00390 0.00500 0.00574 Eigenvalues --- 0.00881 0.00958 0.01267 0.01459 0.01508 Eigenvalues --- 0.01599 0.01836 0.01947 0.02091 0.02107 Eigenvalues --- 0.02149 0.02155 0.02184 0.02188 0.02194 Eigenvalues --- 0.02202 0.02209 0.02219 0.02227 0.02239 Eigenvalues --- 0.02273 0.02283 0.02285 0.02310 0.02475 Eigenvalues --- 0.02502 0.02642 0.02740 0.02860 0.04074 Eigenvalues --- 0.04880 0.05132 0.05347 0.05635 0.05688 Eigenvalues --- 0.05723 0.05849 0.06690 0.06860 0.07061 Eigenvalues --- 0.07804 0.08438 0.08733 0.09229 0.12287 Eigenvalues --- 0.13971 0.14929 0.15369 0.15956 0.15993 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16015 Eigenvalues --- 0.16044 0.16049 0.16103 0.16282 0.17274 Eigenvalues --- 0.17639 0.19949 0.20534 0.20566 0.22096 Eigenvalues --- 0.22451 0.22758 0.23124 0.23775 0.24085 Eigenvalues --- 0.24223 0.24504 0.24923 0.24999 0.25175 Eigenvalues --- 0.25474 0.25965 0.26224 0.26932 0.27860 Eigenvalues --- 0.28377 0.29111 0.29848 0.31153 0.31656 Eigenvalues --- 0.32570 0.33745 0.34034 0.34117 0.34555 Eigenvalues --- 0.34575 0.34636 0.34936 0.34993 0.35170 Eigenvalues --- 0.35474 0.35492 0.35541 0.35619 0.35655 Eigenvalues --- 0.35700 0.35778 0.35921 0.36194 0.36438 Eigenvalues --- 0.37220 0.40260 0.40788 0.42076 0.42496 Eigenvalues --- 0.42907 0.43404 0.44302 0.45938 0.46092 Eigenvalues --- 0.46555 0.46753 0.47310 0.47511 0.47640 Eigenvalues --- 0.48063 0.49224 0.49728 0.50183 0.52376 Eigenvalues --- 0.52906 0.53261 0.55094 0.56565 0.60483 Eigenvalues --- 0.63470 0.65901 1.30179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.57960670D-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: 0.14647 0.85353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 -0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 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 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.767555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550574 2.613068 2 9 0 -3.555506 -0.924489 1.740376 3 9 0 -6.938736 -0.986764 -1.491329 4 8 0 -0.783481 0.306933 -1.221744 5 7 0 -2.203939 2.004667 0.784552 6 7 0 1.569243 -1.036893 0.238652 7 7 0 -1.994786 2.742637 -0.325228 8 7 0 -3.829917 3.466260 0.764792 9 7 0 8.696929 0.780190 -1.731238 10 6 0 -1.506683 -0.179443 -0.116629 11 6 0 -0.867547 -1.537790 0.291042 12 6 0 -1.387868 0.834096 1.047020 13 6 0 -2.976267 -0.397498 -0.489792 14 6 0 -0.783499 -2.491112 -0.903668 15 6 0 0.498765 -1.349441 0.899631 16 6 0 -3.934637 -0.764442 0.453133 17 6 0 -3.420280 -0.237472 -1.803047 18 6 0 2.669161 -0.932609 1.066609 19 6 0 -5.270054 -0.968565 0.152859 20 6 0 -4.752033 -0.433271 -2.158132 21 6 0 -3.306798 2.438557 1.412950 22 6 0 2.416285 -1.173660 2.389636 23 6 0 -5.651809 -0.795549 -1.168961 24 6 0 3.973952 -0.574159 0.479411 25 6 0 -2.993641 3.608023 -0.292565 26 6 0 5.158129 -0.666397 1.223087 27 6 0 4.034351 -0.132037 -0.848478 28 6 0 6.375397 -0.316919 0.660535 29 6 0 5.247171 0.218449 -1.422413 30 6 0 6.421053 0.127679 -0.666450 31 6 0 7.681721 0.489104 -1.256167 32 1 0 -1.519436 -1.969351 1.057738 33 1 0 -0.343559 1.144351 1.131949 34 1 0 -1.718978 0.407370 1.993648 35 1 0 -0.125219 -2.073268 -1.666056 36 1 0 -1.773574 -2.651018 -1.336569 37 1 0 -0.383528 -3.455335 -0.583048 38 1 0 -1.026596 1.241773 -1.341645 39 1 0 -2.695067 0.039480 -2.559113 40 1 0 -5.980300 -1.249133 0.920341 41 1 0 -5.093597 -0.310061 -3.178662 42 1 0 -3.674874 1.985493 2.323012 43 1 0 3.095590 -1.143325 3.228598 44 1 0 -3.115183 4.364800 -1.054148 45 1 0 5.135388 -1.024908 2.246366 46 1 0 3.117503 -0.064839 -1.422007 47 1 0 7.289594 -0.391497 1.238421 48 1 0 5.290843 0.562775 -2.449559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531227 4.239655 6.295514 0.000000 5 N 4.975518 3.364563 6.045379 2.987511 0.000000 6 N 2.561245 5.341428 8.682226 3.077976 4.877088 7 N 5.885796 4.488917 6.301656 2.864202 1.349058 8 N 7.045065 4.506190 5.880839 4.817515 2.186425 9 N 9.345236 12.848354 15.737017 9.505879 11.254220 10 C 3.802584 2.863781 5.661164 1.407430 2.463459 11 C 2.834447 3.114776 6.351363 2.387172 3.818179 12 C 3.569809 2.876112 6.369528 2.406340 1.450895 13 C 4.990133 2.363659 4.129343 2.416669 2.826807 14 C 3.953226 4.138756 6.363596 2.816066 5.007970 15 C 1.744557 4.162277 7.820783 2.981268 4.309048 16 C 5.225260 1.351425 3.585384 3.725968 3.282242 17 C 6.219614 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261031 9.942720 4.323629 5.696863 19 C 6.536647 2.337056 2.342687 4.862691 4.317431 20 C 7.373752 4.107473 2.352159 4.144168 4.593007 21 C 5.820252 3.388089 5.775694 4.225229 1.341433 22 C 1.715279 6.012147 10.129819 5.047051 5.833054 23 C 7.480531 3.588225 1.340398 4.991880 4.852343 24 C 3.981054 7.642349 11.096884 5.128686 6.701477 25 C 7.009136 4.999221 6.173564 4.079875 2.086759 26 C 4.698480 8.732790 12.401808 6.498253 7.843910 27 C 4.972887 8.058292 11.025083 4.852168 6.793273 28 C 6.073748 10.007898 13.503531 7.428439 8.888765 29 C 6.290309 9.423198 12.245555 6.034638 7.973726 30 C 6.755955 10.316569 13.431544 7.228125 8.945332 31 C 8.189651 11.715493 14.696640 8.467232 10.207239 32 H 2.789399 2.388161 6.068940 3.304412 4.041781 33 H 3.266432 3.868706 7.410777 2.536665 2.078904 34 H 3.217486 2.282724 6.429195 3.350222 2.061178 35 H 4.400459 4.968938 6.901814 2.509199 5.191927 36 H 4.818614 3.952692 5.428866 3.121368 5.134176 37 H 3.891807 4.675994 7.063255 3.836999 5.915729 38 H 5.159596 4.537282 6.319983 0.973348 2.547324 39 H 6.418941 4.489454 4.494670 2.348244 3.909381 40 H 6.954115 2.580209 2.608369 5.832392 4.986638 41 H 8.326054 5.190393 2.590282 4.773605 5.423574 42 H 5.677808 2.970136 5.834064 4.872680 2.128586 43 H 2.451421 6.819074 11.090083 6.079144 6.630854 44 H 7.964986 5.998319 6.591656 4.683077 3.127525 45 H 4.424147 8.706190 12.639473 6.988175 8.073471 46 H 4.904784 7.434293 10.098648 3.923773 6.121233 47 H 6.774656 10.869785 14.500043 8.468456 9.801773 48 H 7.116452 9.900777 12.364541 6.202451 8.289166 6 7 8 9 10 6 N 0.000000 7 N 5.225428 0.000000 8 N 7.050258 2.253771 0.000000 9 N 7.614865 10.960877 13.052472 0.000000 10 C 3.212905 2.969900 4.411970 10.375045 0.000000 11 C 2.488290 4.469061 5.834432 10.046982 1.555569 12 C 3.591456 2.427744 3.601604 10.460629 1.547727 13 C 4.647700 3.294060 4.151064 11.797951 1.531821 14 C 2.992498 5.403141 6.895993 10.063042 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514791 4.082703 4.243458 12.911771 2.561604 17 C 5.450041 3.618982 4.525399 12.160080 2.551318 18 C 1.380655 6.098938 7.853609 6.862625 4.405109 19 C 6.840177 4.972823 4.702779 14.201570 3.854647 20 C 6.787301 4.587847 4.959852 13.510341 3.842455 21 C 6.101926 2.198886 1.322851 12.519008 3.526181 22 C 2.315797 6.493490 7.948838 7.761805 4.760200 23 C 7.360925 5.157952 5.022123 14.445947 4.320771 24 C 2.460633 6.875639 8.792430 5.387740 5.527063 25 C 6.532790 1.321996 1.355529 12.113458 4.072702 26 C 3.739851 8.073597 9.903225 4.831538 6.815547 27 C 2.842073 6.699853 8.797563 4.832293 5.589357 28 C 4.878060 8.966190 10.884473 3.509093 7.921494 29 C 4.226367 7.747340 9.885630 3.508811 6.890423 30 C 5.071045 8.819341 10.875522 2.595989 7.952711 31 C 6.474993 9.978969 12.060910 1.158047 9.282901 32 H 3.328711 4.933699 5.913545 10.941320 2.140811 33 H 3.035558 2.721108 4.204850 9.490040 2.159684 34 H 3.997286 3.302533 3.914456 11.068193 2.200611 35 H 2.751943 5.337231 7.093673 9.272365 2.809936 36 H 4.032511 5.492108 6.787147 11.025443 2.769145 37 H 3.215178 6.409172 7.848743 10.085272 3.494352 38 H 3.798425 2.055015 4.152594 9.742268 1.936750 39 H 5.212524 3.575988 4.907041 11.446031 2.725052 40 H 7.583228 5.776676 5.184908 15.052245 4.715167 41 H 7.523281 5.202276 5.604312 13.909072 4.717951 42 H 6.401572 3.226320 2.155171 13.074831 3.916612 43 H 3.358696 7.324091 8.676478 7.724952 5.770661 44 H 7.265911 2.101911 2.150991 12.362600 4.910841 45 H 4.092487 8.464447 10.136190 5.635982 7.100398 46 H 2.469775 5.934672 8.094282 5.651522 4.806271 47 H 5.842815 9.923079 11.779225 3.488884 8.902562 48 H 4.861659 7.895883 10.097056 3.487790 7.224943 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059860 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064972 1.393639 3.840830 4.494067 17 C 3.548588 3.660852 1.395490 3.583349 4.888748 18 C 3.670975 4.425055 5.880441 4.269870 2.216359 19 C 4.441304 4.372698 2.449608 4.854233 5.829410 20 C 4.723097 4.816308 2.436798 4.643022 6.144930 21 C 4.797912 2.527942 3.431164 6.002949 5.393954 22 C 3.914108 4.506138 6.162236 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161953 6.512713 24 C 4.940059 5.572655 7.019695 5.312340 3.585327 25 C 5.598238 3.473855 4.010412 6.515952 6.180185 26 C 6.159286 6.718076 8.317130 6.569294 4.720258 27 C 5.225252 5.824671 7.024806 5.364696 4.127751 28 C 7.354406 7.857639 9.422492 7.643536 5.971438 29 C 6.588633 7.106395 8.299042 6.631727 5.513395 30 C 7.537524 8.025848 9.413641 7.669414 6.301427 31 C 8.921442 9.363820 10.722224 8.981419 7.721564 32 H 1.095001 2.806553 2.643469 2.158924 2.117173 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897596 4.203660 3.033421 35 H 2.160560 4.172269 3.510025 1.090488 2.737888 36 H 2.170087 4.239845 2.691069 1.092347 3.443576 37 H 2.162241 4.697344 4.010157 1.092017 2.722420 38 H 3.227527 2.449987 2.685904 3.766345 3.750258 39 H 3.735103 3.917190 2.133568 3.577497 4.908419 40 H 5.159417 5.044435 3.426072 5.645907 6.479875 41 H 5.604075 5.735670 3.423559 5.339431 6.999093 42 H 4.942014 2.860816 3.752141 6.229888 5.528749 43 H 4.948869 5.363849 7.158920 5.825761 3.494292 44 H 6.457707 4.456949 4.797633 7.243130 7.037786 45 H 6.334159 6.888192 8.583656 6.863359 4.839141 46 H 4.580911 5.215606 6.173631 4.623126 3.728001 47 H 8.291590 8.765674 10.410315 8.612303 6.866424 48 H 7.060385 7.543531 8.550317 6.972348 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402151 4.185289 6.869993 4.129248 4.805073 22 C 6.652196 7.247104 1.368375 8.007812 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910922 7.745814 1.475049 9.258178 9.116979 25 C 4.534312 4.153482 7.384580 5.130850 4.785849 26 C 9.125833 9.106622 2.508050 10.487311 10.473695 27 C 8.099315 7.516238 2.484395 9.395447 8.888559 28 C 10.321826 10.101031 3.778909 11.674713 11.479465 29 C 9.422810 8.687776 3.763815 10.700585 10.047393 30 C 10.454169 9.913476 4.266661 11.770939 11.286170 31 C 11.808168 11.139183 5.704587 13.109486 12.500502 32 H 2.765963 3.846648 4.315004 3.985915 4.811553 33 H 4.123121 4.471001 3.659852 5.449164 5.722602 34 H 2.942018 4.210123 4.680888 4.229875 5.209930 35 H 4.551446 3.774432 4.071501 5.567599 4.933471 36 H 3.381183 2.958790 5.335362 4.156250 3.803233 37 H 4.574380 4.589652 4.290038 5.532064 5.540541 38 H 3.962680 2.851453 4.917952 5.012592 4.165490 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413395 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335575 4.693693 7.095114 3.997577 5.204934 43 H 7.567751 8.282185 2.213693 8.914860 9.544958 44 H 5.408560 4.672777 8.125195 5.877509 5.188405 45 H 9.249263 9.498276 2.735437 10.614103 10.840236 46 H 7.330639 6.551152 2.673434 8.581844 7.912472 47 H 11.257847 11.134435 4.655182 12.619676 12.511558 48 H 9.761998 8.771661 4.633878 10.984085 10.096356 21 22 23 24 25 21 C 0.000000 22 C 6.837814 0.000000 23 C 4.756552 8.826138 0.000000 24 C 7.934562 2.536669 9.768389 0.000000 25 C 2.091530 7.702337 5.217795 8.162962 0.000000 26 C 9.018413 3.022558 11.072187 1.401369 9.328409 27 C 8.100277 3.766763 9.714147 1.400860 7.980587 28 C 10.094735 4.404358 12.174967 2.421965 10.202571 29 C 9.281085 4.948090 10.948981 2.422034 8.982024 30 C 10.212499 5.203009 12.118534 2.791751 10.044354 31 C 11.474846 6.616757 13.395557 4.229693 11.163312 32 H 4.769748 4.230482 4.838647 5.697222 5.924838 33 H 3.245723 3.817288 6.102043 4.692546 3.888683 34 H 2.642746 4.444869 5.188089 5.972082 4.134697 35 H 6.321336 4.870028 5.694108 4.863492 6.510868 36 H 5.984513 5.798457 4.302506 6.375358 6.461742 37 H 6.875135 4.677803 5.930644 5.330819 7.535789 38 H 3.770863 5.622295 5.056985 5.623107 3.250997 39 H 4.680498 7.217184 3.372257 7.354251 4.238029 40 H 4.581412 8.524504 2.163060 9.986849 5.829514 41 H 5.641848 9.388827 2.141541 9.781191 5.300071 42 H 1.081185 6.861990 4.882248 8.273767 3.152447 43 H 7.557581 1.079923 9.796758 2.941683 8.488383 44 H 3.135873 8.551686 5.751248 8.775020 1.080506 45 H 9.163005 2.726935 11.317273 2.161999 9.694912 46 H 7.454905 4.031106 8.803340 2.146696 7.218839 47 H 10.969192 5.068157 13.169611 3.406309 11.139344 48 H 9.610253 5.890339 11.100748 3.406711 9.086189 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805505 6.152555 8.075685 7.531573 8.391765 33 H 5.792726 4.971655 6.892163 6.215972 7.073035 34 H 7.002952 6.439677 8.235332 7.760953 8.568223 35 H 6.183866 4.662492 7.124310 5.845845 6.978327 36 H 7.651083 6.349448 8.708741 7.584990 8.678832 37 H 6.461444 5.534656 7.555079 6.775397 7.690726 38 H 6.962024 5.267234 7.824816 6.357190 7.560725 39 H 8.745055 6.945557 9.631535 8.025165 9.310940 40 H 11.157770 10.230829 12.393538 11.562802 12.578039 41 H 11.162448 9.422361 12.094515 10.502152 11.793641 42 H 9.287857 8.600839 10.443796 9.836337 10.691870 43 H 2.916093 4.304245 4.246767 5.302417 5.276888 44 H 9.947182 8.448650 10.720529 9.341136 10.442381 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398664 3.329165 0.000000 34 H 9.946914 2.562137 1.782539 0.000000 35 H 8.226910 3.061649 4.269611 4.699688 0.000000 36 H 9.963404 2.502391 4.747984 4.521842 1.777479 37 H 9.003328 2.488094 4.909168 4.831488 1.774752 38 H 8.741201 4.038719 2.568014 3.507107 3.450684 39 H 10.467930 4.301061 4.513787 4.670730 3.444615 40 H 13.943079 4.520719 6.127512 4.696260 6.453730 41 H 12.943855 5.785755 6.577199 6.217358 5.484675 42 H 12.000914 4.678421 3.636456 2.534656 6.707179 43 H 6.618952 5.166568 4.632186 5.206710 5.932626 44 H 11.473228 6.864980 4.778307 5.186492 7.124818 45 H 4.587350 6.825796 5.997205 7.006969 6.639284 46 H 4.600700 5.592630 4.468084 5.939800 3.822118 47 H 2.674358 8.951049 7.786859 9.075402 8.139028 48 H 2.673183 8.068004 6.701635 8.300833 6.074234 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963814 4.801233 0.000000 39 H 3.095568 4.632687 2.389881 0.000000 40 H 4.975487 6.200917 5.988354 4.955792 0.000000 41 H 4.460486 6.230146 4.724756 2.501792 4.297665 42 H 6.205216 6.991477 4.582162 5.346225 4.212514 43 H 6.842708 5.654936 6.600624 8.272143 9.365417 44 H 7.148523 8.296891 3.768043 4.598892 6.604827 45 H 7.950812 6.661155 7.482092 9.248869 11.196747 46 H 5.533376 4.945355 4.345946 5.923670 9.468852 47 H 9.689015 8.460594 8.859081 10.691139 13.301383 48 H 7.840485 7.199136 6.449693 8.003787 11.902853 41 42 43 44 45 41 H 0.000000 42 H 6.127867 0.000000 43 H 10.431208 7.513240 0.000000 44 H 5.502909 4.168881 9.341042 0.000000 45 H 11.600606 9.310698 2.267063 10.392991 0.000000 46 H 8.400484 8.022806 4.774070 7.655286 4.295411 47 H 13.147648 11.271467 4.702735 11.667803 2.461253 48 H 10.446531 10.256005 6.322292 9.330801 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6614435034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 4.15D-15 for 3358 2814. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000710 -0.000002867 -0.000001902 2 9 0.000000435 -0.000002412 -0.000000103 3 9 -0.000000268 0.000001279 0.000000627 4 8 -0.000000402 0.000001326 0.000000722 5 7 0.000000085 -0.000001044 0.000003116 6 7 0.000000057 -0.000000107 -0.000001559 7 7 -0.000000459 -0.000000066 0.000003963 8 7 -0.000000248 -0.000001280 0.000005240 9 7 -0.000000445 0.000002771 -0.000001121 10 6 0.000000044 -0.000000029 0.000000253 11 6 0.000000102 -0.000000491 -0.000001599 12 6 0.000000202 -0.000001319 0.000001501 13 6 -0.000000157 0.000000347 0.000000359 14 6 -0.000000049 0.000000984 -0.000002795 15 6 0.000000382 -0.000001271 -0.000001762 16 6 0.000000219 -0.000000870 0.000000027 17 6 -0.000000405 0.000001946 0.000000759 18 6 0.000000229 -0.000000980 -0.000001670 19 6 0.000000173 -0.000000614 0.000000305 20 6 -0.000000452 0.000002278 0.000000767 21 6 0.000000320 -0.000002066 0.000003893 22 6 0.000000758 -0.000003044 -0.000001876 23 6 -0.000000335 0.000000974 0.000000508 24 6 0.000000213 -0.000000291 -0.000001584 25 6 -0.000000199 0.000000374 0.000005413 26 6 0.000000384 -0.000001124 -0.000001954 27 6 -0.000000224 0.000001312 -0.000001121 28 6 0.000000200 -0.000000335 -0.000001870 29 6 -0.000000305 0.000002091 -0.000000900 30 6 -0.000000136 0.000001302 -0.000001380 31 6 -0.000000467 0.000002048 -0.000001168 32 1 0.000000447 -0.000001402 -0.000001966 33 1 0.000000175 -0.000001447 0.000001602 34 1 0.000000477 -0.000002592 0.000001012 35 1 -0.000000250 0.000002023 -0.000002397 36 1 -0.000000093 0.000001465 -0.000002682 37 1 0.000000130 0.000000671 -0.000004020 38 1 -0.000000413 0.000001538 0.000001857 39 1 -0.000000628 0.000002894 0.000000827 40 1 0.000000310 -0.000001598 0.000000056 41 1 -0.000000792 0.000003477 0.000000988 42 1 0.000000432 -0.000003108 0.000003427 43 1 0.000000901 -0.000003758 -0.000002086 44 1 -0.000000597 0.000001043 0.000006194 45 1 0.000000619 -0.000002357 -0.000002447 46 1 -0.000000366 0.000001938 -0.000000730 47 1 0.000000330 -0.000000962 -0.000002207 48 1 -0.000000646 0.000003354 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000054 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= 3.32D-11 DEPred=-3.77D-11 R=-8.81D-01 Trust test=-8.81D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00259 0.00333 0.00463 0.00554 Eigenvalues --- 0.00832 0.00963 0.01321 0.01478 0.01505 Eigenvalues --- 0.01597 0.01833 0.01948 0.02090 0.02106 Eigenvalues --- 0.02148 0.02153 0.02185 0.02188 0.02196 Eigenvalues --- 0.02202 0.02208 0.02218 0.02237 0.02239 Eigenvalues --- 0.02273 0.02282 0.02286 0.02309 0.02480 Eigenvalues --- 0.02504 0.02580 0.02728 0.02852 0.04070 Eigenvalues --- 0.04881 0.05132 0.05348 0.05636 0.05679 Eigenvalues --- 0.05721 0.05826 0.06714 0.07006 0.07122 Eigenvalues --- 0.07815 0.08480 0.08720 0.09218 0.12361 Eigenvalues --- 0.13816 0.14815 0.15261 0.15967 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16037 0.16048 0.16103 0.16309 0.17261 Eigenvalues --- 0.17703 0.19973 0.20183 0.20487 0.22094 Eigenvalues --- 0.22435 0.22756 0.23090 0.23733 0.24103 Eigenvalues --- 0.24231 0.24599 0.24920 0.24999 0.25167 Eigenvalues --- 0.25513 0.25978 0.26262 0.27039 0.27881 Eigenvalues --- 0.28345 0.29136 0.29912 0.31050 0.31673 Eigenvalues --- 0.32515 0.33704 0.34046 0.34112 0.34556 Eigenvalues --- 0.34572 0.34629 0.34943 0.34957 0.35190 Eigenvalues --- 0.35472 0.35492 0.35544 0.35625 0.35652 Eigenvalues --- 0.35699 0.35793 0.35918 0.36197 0.36431 Eigenvalues --- 0.37311 0.40158 0.40859 0.42061 0.42502 Eigenvalues --- 0.42889 0.43400 0.44300 0.46088 0.46163 Eigenvalues --- 0.46549 0.46838 0.47376 0.47514 0.47673 Eigenvalues --- 0.48054 0.49306 0.49778 0.50362 0.52306 Eigenvalues --- 0.52908 0.53374 0.55156 0.56568 0.60494 Eigenvalues --- 0.63548 0.65950 1.30128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.97605461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.78436 0.21564 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 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 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 -0.00000 2.71732 A1 1.56114 0.00000 -0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 -0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 -0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 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 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 -0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 -0.00000 -0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 0.00000 -0.00000 0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 -0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 -0.00000 -0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 0.00000 -0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 0.00000 1.92125 A58 2.10963 0.00000 -0.00000 0.00000 -0.00000 2.10963 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 -0.00000 -0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 -0.00000 0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 0.00000 -0.00000 0.00000 -0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 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D43 1.25786 -0.00000 0.00000 -0.00000 -0.00000 1.25786 D44 -0.85342 -0.00000 0.00000 -0.00000 -0.00000 -0.85342 D45 -0.83210 0.00000 0.00000 -0.00000 -0.00000 -0.83210 D46 -2.91253 0.00000 0.00000 -0.00000 -0.00000 -2.91253 D47 1.25938 0.00000 0.00000 -0.00000 0.00000 1.25938 D48 -3.04268 -0.00000 0.00000 0.00000 0.00000 -3.04268 D49 0.10015 -0.00000 0.00000 0.00000 0.00000 0.10015 D50 1.18218 -0.00000 0.00000 0.00000 0.00000 1.18219 D51 -1.95817 -0.00000 0.00000 0.00000 0.00000 -1.95817 D52 -0.93663 0.00000 0.00000 0.00000 0.00000 -0.93663 D53 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 D54 1.10610 -0.00000 -0.00000 -0.00000 -0.00000 1.10610 D55 -0.99505 -0.00000 -0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08737 -0.00000 -0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 0.00000 -0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 0.00000 -0.00000 -0.00000 -0.00000 3.11899 D59 1.02667 0.00000 -0.00000 -0.00000 -0.00000 1.02667 D60 -3.12888 0.00000 -0.00000 -0.00000 -0.00000 -3.12888 D61 1.05316 0.00000 -0.00000 -0.00000 -0.00000 1.05316 D62 -1.03916 -0.00000 -0.00000 -0.00000 -0.00000 -1.03916 D63 1.86192 -0.00000 -0.00000 -0.00000 -0.00000 1.86192 D64 -1.28301 -0.00000 -0.00000 0.00000 0.00000 -1.28301 D65 -2.25662 -0.00000 -0.00000 -0.00000 -0.00000 -2.25662 D66 0.88163 0.00000 -0.00000 0.00000 0.00000 0.88163 D67 -0.17297 -0.00000 -0.00000 -0.00000 -0.00000 -0.17297 D68 2.96528 0.00000 -0.00000 0.00000 0.00000 2.96528 D69 0.00760 0.00000 0.00000 0.00000 0.00000 0.00760 D70 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D71 -3.13517 0.00000 -0.00000 0.00000 -0.00000 -3.13517 D72 -0.00234 0.00000 -0.00000 0.00000 -0.00000 -0.00234 D73 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D74 0.00766 0.00000 -0.00000 -0.00000 -0.00000 0.00766 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13276 D77 3.13596 -0.00000 0.00000 -0.00000 0.00000 3.13596 D78 -0.00401 -0.00000 0.00000 -0.00000 0.00000 -0.00401 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00140 -0.00000 -0.00000 0.00000 0.00000 0.00140 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00517 -0.00000 -0.00000 -0.00000 -0.00001 0.00516 D86 -3.12664 -0.00000 -0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 0.00000 -0.00000 0.00000 0.00000 0.00710 D89 -2.95711 -0.00000 -0.00001 0.00000 -0.00001 -2.95712 D90 0.18455 -0.00000 -0.00001 0.00000 -0.00001 0.18454 D91 0.19264 -0.00000 -0.00001 -0.00000 -0.00001 0.19263 D92 -2.94889 -0.00000 -0.00001 -0.00000 -0.00001 -2.94889 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 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 -0.00000 -0.00000 0.02108 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12058 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 -0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.611292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757908 -1.550573 2.613066 2 9 0 -3.555507 -0.924484 1.740377 3 9 0 -6.938740 -0.986765 -1.491326 4 8 0 -0.783484 0.306928 -1.221750 5 7 0 -2.203935 2.004666 0.784550 6 7 0 1.569241 -1.036893 0.238651 7 7 0 -1.994787 2.742634 -0.325232 8 7 0 -3.829904 3.466271 0.764805 9 7 0 8.696928 0.780195 -1.731232 10 6 0 -1.506684 -0.179446 -0.116634 11 6 0 -0.867548 -1.537793 0.291036 12 6 0 -1.387865 0.834093 1.047015 13 6 0 -2.976269 -0.397500 -0.489793 14 6 0 -0.783497 -2.491114 -0.903675 15 6 0 0.498763 -1.349443 0.899628 16 6 0 -3.934638 -0.764440 0.453134 17 6 0 -3.420283 -0.237478 -1.803048 18 6 0 2.669159 -0.932609 1.066609 19 6 0 -5.270057 -0.968562 0.152861 20 6 0 -4.752037 -0.433277 -2.158131 21 6 0 -3.306785 2.438564 1.412958 22 6 0 2.416282 -1.173664 2.389635 23 6 0 -5.651812 -0.795551 -1.168959 24 6 0 3.973950 -0.574158 0.479412 25 6 0 -2.993635 3.608029 -0.292558 26 6 0 5.158125 -0.666389 1.223091 27 6 0 4.034351 -0.132042 -0.848479 28 6 0 6.375394 -0.316910 0.660540 29 6 0 5.247171 0.218445 -1.422413 30 6 0 6.421051 0.127681 -0.666447 31 6 0 7.681719 0.489108 -1.256163 32 1 0 -1.519438 -1.969356 1.057731 33 1 0 -0.343555 1.144347 1.131941 34 1 0 -1.718973 0.407367 1.993644 35 1 0 -0.125216 -2.073267 -1.666061 36 1 0 -1.773571 -2.651021 -1.336577 37 1 0 -0.383524 -3.455337 -0.583054 38 1 0 -1.026600 1.241768 -1.341653 39 1 0 -2.695071 0.039471 -2.559115 40 1 0 -5.980302 -1.249127 0.920345 41 1 0 -5.093601 -0.310069 -3.178662 42 1 0 -3.674856 1.985502 2.323023 43 1 0 3.095587 -1.143331 3.228597 44 1 0 -3.115179 4.364807 -1.054141 45 1 0 5.135383 -1.024895 2.246372 46 1 0 3.117503 -0.064849 -1.422010 47 1 0 7.289590 -0.391483 1.238428 48 1 0 5.290844 0.562767 -2.449560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740841 4.679107 0.000000 4 O 4.531227 4.239656 6.295513 0.000000 5 N 4.975511 3.364560 6.045382 2.987513 0.000000 6 N 2.561245 5.341428 8.682227 3.077977 4.877083 7 N 5.885792 4.488913 6.301655 2.864204 1.349057 8 N 7.045056 4.506191 5.880860 4.817522 2.186425 9 N 9.345236 12.848352 15.737020 9.505881 11.254213 10 C 3.802582 2.863782 5.661164 1.407430 2.463460 11 C 2.834448 3.114781 6.351363 2.387172 3.818180 12 C 3.569803 2.876111 6.369530 2.406341 1.450895 13 C 4.990130 2.363660 4.129343 2.416668 2.826810 14 C 3.953228 4.138765 6.363601 2.816063 5.007972 15 C 1.744557 4.162278 7.820783 2.981270 4.309045 16 C 5.225257 1.351425 3.585384 3.725968 3.282242 17 C 6.219611 3.611942 3.610837 2.754449 3.633508 18 C 2.535012 6.261029 9.942720 4.323631 5.696857 19 C 6.536644 2.337056 2.342687 4.862691 4.317432 20 C 7.373749 4.107473 2.352159 4.144167 4.593012 21 C 5.820242 3.388090 5.775711 4.225234 1.341433 22 C 1.715280 6.012145 10.129818 5.047055 5.833051 23 C 7.480528 3.588225 1.340398 4.991880 4.852347 24 C 3.981054 7.642348 11.096885 5.128689 6.701471 25 C 7.009130 4.999220 6.173575 4.079881 2.086759 26 C 4.698481 8.732788 12.401808 6.498256 7.843901 27 C 4.972887 8.058293 11.025086 4.852171 6.793270 28 C 6.073749 10.007896 13.503532 7.428441 8.888756 29 C 6.290309 9.423198 12.245558 6.034641 7.973722 30 C 6.755955 10.316567 13.431546 7.228128 8.945326 31 C 8.189651 11.715491 14.696643 8.467234 10.207232 32 H 2.789400 2.388167 6.068938 3.304411 4.041783 33 H 3.266427 3.868706 7.410778 2.536666 2.078904 34 H 3.217477 2.282723 6.429197 3.350222 2.061178 35 H 4.400460 4.968945 6.901820 2.509195 5.191927 36 H 4.818615 3.952704 5.428873 3.121365 5.134180 37 H 3.891809 4.676005 7.063261 3.836996 5.915730 38 H 5.159597 4.537282 6.319981 0.973348 2.547326 39 H 6.418938 4.489454 4.494670 2.348242 3.909387 40 H 6.954111 2.580209 2.608369 5.832392 4.986638 41 H 8.326051 5.190393 2.590282 4.773604 5.423580 42 H 5.677795 2.970141 5.834086 4.872685 2.128585 43 H 2.451421 6.819072 11.090081 6.079148 6.630851 44 H 7.964981 5.998317 6.591667 4.683083 3.127525 45 H 4.424148 8.706186 12.639473 6.988177 8.073459 46 H 4.904784 7.434294 10.098651 3.923777 6.121234 47 H 6.774657 10.869782 14.500044 8.468458 9.801762 48 H 7.116452 9.900778 12.364546 6.202454 8.289165 6 7 8 9 10 6 N 0.000000 7 N 5.225426 0.000000 8 N 7.050254 2.253771 0.000000 9 N 7.614865 10.960875 13.052461 0.000000 10 C 3.212905 2.969900 4.411976 10.375044 0.000000 11 C 2.488290 4.469061 5.834438 10.046982 1.555570 12 C 3.591451 2.427744 3.601604 10.460622 1.547727 13 C 4.647700 3.294060 4.151077 11.797952 1.531821 14 C 2.992498 5.403141 6.896003 10.063040 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534462 16 C 5.514791 4.082700 4.243468 12.911771 2.561604 17 C 5.450041 3.618984 4.525419 12.160083 2.551318 18 C 1.380655 6.098936 7.853601 6.862625 4.405108 19 C 6.840177 4.972820 4.702793 14.201571 3.854647 20 C 6.787302 4.587849 4.959875 13.510344 3.842455 21 C 6.101920 2.198886 1.322852 12.518996 3.526187 22 C 2.315797 6.493490 7.948830 7.761806 4.760201 23 C 7.360925 5.157951 5.022143 14.445950 4.320771 24 C 2.460633 6.875637 8.792420 5.387740 5.527062 25 C 6.532788 1.321996 1.355529 12.113451 4.072707 26 C 3.739851 8.073592 9.903210 4.831538 6.815545 27 C 2.842072 6.699855 8.797559 4.832293 5.589357 28 C 4.878060 8.966186 10.884458 3.509093 7.921493 29 C 4.226366 7.747341 9.885625 3.508811 6.890423 30 C 5.071045 8.819339 10.875511 2.595989 7.952711 31 C 6.474993 9.978967 12.060899 1.158047 9.282900 32 H 3.328711 4.933699 5.913552 10.941320 2.140811 33 H 3.035550 2.721110 4.204848 9.490032 2.159684 34 H 3.997279 3.302533 3.914455 11.068184 2.200610 35 H 2.751942 5.337230 7.093680 9.272363 2.809935 36 H 4.032511 5.492109 6.787162 11.025441 2.769146 37 H 3.215177 6.409171 7.848752 10.085269 3.494352 38 H 3.798427 2.055018 4.152601 9.742270 1.936750 39 H 5.212524 3.575993 4.907061 11.446034 2.725052 40 H 7.583228 5.776673 5.184919 15.052246 4.715167 41 H 7.523281 5.202279 5.604338 13.909077 4.717950 42 H 6.401565 3.226319 2.155171 13.074816 3.916618 43 H 3.358696 7.324093 8.676470 7.724952 5.770662 44 H 7.265910 2.101911 2.150991 12.362595 4.910846 45 H 4.092488 8.464440 10.136172 5.635982 7.100397 46 H 2.469773 5.934677 8.094284 5.651522 4.806272 47 H 5.842816 9.923072 11.779207 3.488884 8.902560 48 H 4.861658 7.895886 10.097055 3.487790 7.224944 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059864 0.000000 15 C 1.507536 2.889450 3.861675 2.489880 0.000000 16 C 3.167238 3.064973 1.393639 3.840837 4.494067 17 C 3.548586 3.660853 1.395490 3.583349 4.888747 18 C 3.670975 4.425050 5.880441 4.269869 2.216359 19 C 4.441306 4.372698 2.449608 4.854240 5.829410 20 C 4.723095 4.816310 2.436798 4.643023 6.144929 21 C 4.797916 2.527943 3.431175 6.002957 5.393951 22 C 3.914108 4.506135 6.162235 4.777043 2.434727 23 C 5.056846 5.074202 2.788950 5.161957 6.512713 24 C 4.940059 5.572649 7.019695 5.312340 3.585327 25 C 5.598242 3.473855 4.010420 6.515959 6.180185 26 C 6.159287 6.718068 8.317130 6.569295 4.720259 27 C 5.225251 5.824667 7.024807 5.364692 4.127750 28 C 7.354407 7.857631 9.422492 7.643536 5.971438 29 C 6.588632 7.106391 8.299044 6.631723 5.513394 30 C 7.537524 8.025842 9.413642 7.669412 6.301427 31 C 8.921442 9.363813 10.722225 8.981417 7.721564 32 H 1.095001 2.806556 2.643467 2.158924 2.117174 33 H 2.859294 1.092727 3.455213 4.189732 2.642434 34 H 2.721662 1.089878 2.897596 4.203661 3.033416 35 H 2.160560 4.172267 3.510029 1.090488 2.737888 36 H 2.170087 4.239847 2.691074 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449989 2.685903 3.766342 3.750260 39 H 3.735099 3.917191 2.133568 3.577493 4.908418 40 H 5.159420 5.044436 3.426072 5.645915 6.479875 41 H 5.604073 5.735672 3.423559 5.339431 6.999092 42 H 4.942020 2.860816 3.752154 6.229898 5.528745 43 H 4.948869 5.363847 7.158919 5.825760 3.494292 44 H 6.457711 4.456950 4.797640 7.243137 7.037787 45 H 6.334160 6.888183 8.583655 6.863362 4.839142 46 H 4.580909 5.215604 6.173633 4.623120 3.728000 47 H 8.291591 8.765666 10.410314 8.612304 6.866425 48 H 7.060384 7.543528 8.550319 6.972343 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767528 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402160 4.185305 6.869984 4.129260 4.805091 22 C 6.652194 7.247104 1.368375 8.007810 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910921 7.745816 1.475049 9.258178 9.116980 25 C 4.534317 4.153497 7.384576 5.130856 4.785864 26 C 9.125832 9.106622 2.508050 10.487310 10.473697 27 C 8.099316 7.516241 2.484395 9.395448 8.888562 28 C 10.321825 10.101033 3.778910 11.674712 11.479467 29 C 9.422811 8.687779 3.763815 10.700586 10.047396 30 C 10.454169 9.913479 4.266661 11.770940 11.286173 31 C 11.808168 11.139186 5.704587 13.109487 12.500505 32 H 2.765964 3.846644 4.315004 3.985915 4.811549 33 H 4.123121 4.471002 3.659844 5.449165 5.722603 34 H 2.942018 4.210124 4.680880 4.229876 5.209932 35 H 4.551452 3.774434 4.071501 5.567606 4.933474 36 H 3.381193 2.958791 5.335362 4.156261 3.803235 37 H 4.574388 4.589651 4.290037 5.532072 5.540543 38 H 3.962678 2.851451 4.917954 5.012590 4.165488 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335589 4.693710 7.095102 3.997595 5.204955 43 H 7.567749 8.282185 2.213693 8.914858 9.544958 44 H 5.408563 4.672791 8.125193 5.877514 5.188420 45 H 9.249261 9.498276 2.735438 10.614101 10.840237 46 H 7.330641 6.551156 2.673433 8.581846 7.912476 47 H 11.257845 11.134436 4.655182 12.619675 12.511560 48 H 9.762000 8.771665 4.633878 10.984088 10.096360 21 22 23 24 25 21 C 0.000000 22 C 6.837806 0.000000 23 C 4.756569 8.826137 0.000000 24 C 7.934552 2.536669 9.768390 0.000000 25 C 2.091530 7.702334 5.217806 8.162957 0.000000 26 C 9.018397 3.022558 11.072188 1.401369 9.328400 27 C 8.100271 3.766763 9.714150 1.400860 7.980587 28 C 10.094720 4.404358 12.174968 2.421965 10.202561 29 C 9.281078 4.948091 10.948984 2.422034 8.982022 30 C 10.212488 5.203010 12.118536 2.791751 10.044348 31 C 11.474834 6.616757 13.395559 4.229693 11.163305 32 H 4.769754 4.230482 4.838645 5.697222 5.924843 33 H 3.245720 3.817285 6.102044 4.692538 3.888683 34 H 2.642745 4.444863 5.188091 5.972074 4.134697 35 H 6.321342 4.870027 5.694114 4.863491 6.510873 36 H 5.984527 5.798457 4.302513 6.375357 6.461752 37 H 6.875143 4.677801 5.930649 5.330817 7.535795 38 H 3.770868 5.622299 5.056983 5.623110 3.251003 39 H 4.680514 7.217184 3.372257 7.354253 4.238046 40 H 4.581422 8.524502 2.163060 9.986849 5.829518 41 H 5.641867 9.388826 2.141541 9.781193 5.300089 42 H 1.081185 6.861977 4.882269 8.273754 3.152447 43 H 7.557572 1.079923 9.796757 2.941684 8.488379 44 H 3.135873 8.551684 5.751259 8.775016 1.080506 45 H 9.162987 2.726934 11.317273 2.161999 9.694900 46 H 7.454905 4.031106 8.803343 2.146696 7.218844 47 H 10.969174 5.068157 13.169611 3.406309 11.139332 48 H 9.610249 5.890340 11.100752 3.406711 9.086191 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805506 6.152554 8.075686 7.531572 8.391765 33 H 5.792716 4.971649 6.892153 6.215966 7.073027 34 H 7.002942 6.439671 8.235322 7.760947 8.568215 35 H 6.183867 4.662488 7.124310 5.845841 6.978325 36 H 7.651084 6.349445 8.708741 7.584987 8.678830 37 H 6.461445 5.534651 7.555079 6.775391 7.690723 38 H 6.962026 5.267238 7.824817 6.357193 7.560727 39 H 8.745057 6.945560 9.631538 8.025168 9.310943 40 H 11.157769 10.230830 12.393537 11.562804 12.578039 41 H 11.162450 9.422364 12.094518 10.502157 11.793645 42 H 9.287838 8.600831 10.443777 9.836328 10.691856 43 H 2.916092 4.304247 4.246767 5.302419 5.276889 44 H 9.947174 8.448652 10.720521 9.341136 10.442376 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398655 3.329167 0.000000 34 H 9.946906 2.562140 1.782539 0.000000 35 H 8.226908 3.061649 4.269605 4.699686 0.000000 36 H 9.963402 2.502391 4.747983 4.521845 1.777480 37 H 9.003325 2.488095 4.909165 4.831488 1.774752 38 H 8.741203 4.038719 2.568017 3.507108 3.450680 39 H 10.467933 4.301056 4.513787 4.670731 3.444613 40 H 13.943080 4.520721 6.127512 4.696261 6.453738 41 H 12.943859 5.785750 6.577200 6.217360 5.484677 42 H 12.000899 4.678428 3.636452 2.534655 6.707186 43 H 6.618953 5.166568 4.632185 5.206704 5.932625 44 H 11.473224 6.864984 4.778306 5.186492 7.124824 45 H 4.587350 6.825798 5.997193 7.006957 6.639286 46 H 4.600700 5.592628 4.468081 5.939797 3.822111 47 H 2.674357 8.951050 7.786849 9.075391 8.139029 48 H 2.673183 8.068003 6.701630 8.300828 6.074229 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963811 4.801230 0.000000 39 H 3.095562 4.632682 2.389881 0.000000 40 H 4.975499 6.200927 5.988352 4.955792 0.000000 41 H 4.460485 6.230145 4.724754 2.501792 4.297665 42 H 6.205232 6.991486 4.582167 5.346241 4.212530 43 H 6.842707 5.654934 6.600629 8.272143 9.365414 44 H 7.148532 8.296897 3.768049 4.598910 6.604830 45 H 7.950815 6.661159 7.482093 9.248870 11.196745 46 H 5.533371 4.945346 4.345952 5.923674 9.468854 47 H 9.689017 8.460596 8.859082 10.691141 13.301382 48 H 7.840480 7.199129 6.449698 8.003792 11.902855 41 42 43 44 45 41 H 0.000000 42 H 6.127889 0.000000 43 H 10.431208 7.513226 0.000000 44 H 5.502927 4.168881 9.341040 0.000000 45 H 11.600607 9.310676 2.267060 10.392980 0.000000 46 H 8.400488 8.022803 4.774071 7.655292 4.295411 47 H 13.147651 11.271445 4.702734 11.667791 2.461253 48 H 10.446537 10.255999 6.322294 9.330805 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611720509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3357 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3360 2949. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 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 0.000000799 -0.000003444 -0.000002054 2 9 0.000000534 -0.000002442 -0.000000146 3 9 -0.000000292 0.000001281 0.000000630 4 8 -0.000000310 0.000001509 0.000000678 5 7 0.000000029 -0.000001187 0.000002995 6 7 0.000000198 -0.000000290 -0.000001527 7 7 -0.000000056 0.000000457 0.000004028 8 7 -0.000000009 -0.000001238 0.000005343 9 7 -0.000000493 0.000002742 -0.000001112 10 6 -0.000000042 0.000000020 0.000000257 11 6 0.000000210 -0.000000368 -0.000001534 12 6 0.000000205 -0.000001416 0.000001457 13 6 -0.000000076 0.000000375 0.000000362 14 6 -0.000000031 0.000001021 -0.000002727 15 6 0.000000292 -0.000000906 -0.000001588 16 6 0.000000130 -0.000000881 0.000000227 17 6 -0.000000468 0.000001925 0.000000598 18 6 0.000000378 -0.000001271 -0.000001731 19 6 0.000000089 -0.000000614 0.000000195 20 6 -0.000000542 0.000002254 0.000000770 21 6 0.000000056 -0.000002001 0.000003938 22 6 0.000000639 -0.000002511 -0.000001936 23 6 -0.000000200 0.000000983 0.000000530 24 6 0.000000136 -0.000000333 -0.000001589 25 6 -0.000000453 -0.000000143 0.000005155 26 6 0.000000364 -0.000001115 -0.000002022 27 6 -0.000000186 0.000001336 -0.000001061 28 6 0.000000173 -0.000000339 -0.000001934 29 6 -0.000000333 0.000002110 -0.000000889 30 6 -0.000000128 0.000001287 -0.000001356 31 6 -0.000000454 0.000002068 -0.000001156 32 1 0.000000382 -0.000001443 -0.000001900 33 1 0.000000183 -0.000001417 0.000001575 34 1 0.000000453 -0.000002603 0.000001044 35 1 -0.000000261 0.000002007 -0.000002395 36 1 -0.000000156 0.000001483 -0.000002698 37 1 0.000000106 0.000000665 -0.000004025 38 1 -0.000000420 0.000001541 0.000001902 39 1 -0.000000650 0.000002916 0.000000832 40 1 0.000000331 -0.000001606 0.000000074 41 1 -0.000000763 0.000003493 0.000001005 42 1 0.000000390 -0.000003169 0.000003457 43 1 0.000000887 -0.000003701 -0.000002051 44 1 -0.000000592 0.000001026 0.000006237 45 1 0.000000637 -0.000002394 -0.000002399 46 1 -0.000000348 0.000001957 -0.000000757 47 1 0.000000328 -0.000000999 -0.000002180 48 1 -0.000000665 0.000003374 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000063 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= -1.46D-11 DEPred=-7.61D-12 R= 1.91D+00 Trust test= 1.91D+00 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00135 0.00245 0.00272 0.00452 0.00600 Eigenvalues --- 0.00826 0.00956 0.01286 0.01466 0.01505 Eigenvalues --- 0.01600 0.01832 0.01946 0.02089 0.02107 Eigenvalues --- 0.02149 0.02154 0.02187 0.02188 0.02195 Eigenvalues --- 0.02202 0.02209 0.02218 0.02234 0.02239 Eigenvalues --- 0.02273 0.02281 0.02283 0.02309 0.02472 Eigenvalues --- 0.02502 0.02619 0.02744 0.02871 0.04073 Eigenvalues --- 0.04895 0.05165 0.05357 0.05636 0.05697 Eigenvalues --- 0.05726 0.05838 0.06711 0.07022 0.07221 Eigenvalues --- 0.07801 0.08436 0.08788 0.09235 0.12356 Eigenvalues --- 0.14127 0.15029 0.15454 0.15956 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16012 Eigenvalues --- 0.16039 0.16050 0.16103 0.16286 0.17295 Eigenvalues --- 0.17639 0.19836 0.20484 0.21005 0.22091 Eigenvalues --- 0.22467 0.22758 0.23099 0.23732 0.24084 Eigenvalues --- 0.24220 0.24557 0.24919 0.25000 0.25189 Eigenvalues --- 0.25470 0.25969 0.26247 0.26948 0.27868 Eigenvalues --- 0.28491 0.29103 0.29977 0.31219 0.31724 Eigenvalues --- 0.32624 0.33864 0.34089 0.34136 0.34562 Eigenvalues --- 0.34575 0.34636 0.34938 0.35022 0.35191 Eigenvalues --- 0.35472 0.35492 0.35541 0.35616 0.35672 Eigenvalues --- 0.35703 0.35775 0.35925 0.36205 0.36443 Eigenvalues --- 0.37281 0.40145 0.40748 0.42065 0.42551 Eigenvalues --- 0.43003 0.43462 0.44378 0.46022 0.46098 Eigenvalues --- 0.46557 0.46798 0.47298 0.47523 0.47662 Eigenvalues --- 0.48044 0.49276 0.49745 0.50228 0.52331 Eigenvalues --- 0.52909 0.53288 0.55138 0.56569 0.60539 Eigenvalues --- 0.63550 0.65891 1.30126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-6.78604904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34822067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10963 A59 2.25226 0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A77 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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 0.000022 0.000004 NO Predicted change in Energy=-1.954840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757919 -1.550563 2.613076 2 9 0 -3.555508 -0.924500 1.740374 3 9 0 -6.938728 -0.986764 -1.491343 4 8 0 -0.783476 0.306945 -1.221729 5 7 0 -2.203947 2.004669 0.784562 6 7 0 1.569245 -1.036888 0.238657 7 7 0 -1.994782 2.742648 -0.325210 8 7 0 -3.829953 3.466233 0.764770 9 7 0 8.696932 0.780166 -1.731255 10 6 0 -1.506681 -0.179436 -0.116619 11 6 0 -0.867544 -1.537783 0.291051 12 6 0 -1.387874 0.834101 1.047033 13 6 0 -2.976263 -0.397493 -0.489789 14 6 0 -0.783496 -2.491105 -0.903659 15 6 0 0.498769 -1.349433 0.899638 16 6 0 -3.934636 -0.764446 0.453131 17 6 0 -3.420272 -0.237459 -1.803044 18 6 0 2.669166 -0.932604 1.066612 19 6 0 -5.270051 -0.968571 0.152850 20 6 0 -4.752024 -0.433259 -2.158134 21 6 0 -3.306830 2.438536 1.412935 22 6 0 2.416291 -1.173650 2.389639 23 6 0 -5.651802 -0.795547 -1.168970 24 6 0 3.973957 -0.574159 0.479409 25 6 0 -2.993654 3.608016 -0.292566 26 6 0 5.158135 -0.666400 1.223083 27 6 0 4.034353 -0.132039 -0.848481 28 6 0 6.375403 -0.316929 0.660525 29 6 0 5.247172 0.218442 -1.422419 30 6 0 6.421056 0.127667 -0.666460 31 6 0 7.681724 0.489085 -1.256181 32 1 0 -1.519432 -1.969344 1.057748 33 1 0 -0.343566 1.144360 1.131965 34 1 0 -1.718986 0.407373 1.993659 35 1 0 -0.125218 -2.073259 -1.666049 36 1 0 -1.773572 -2.651012 -1.336558 37 1 0 -0.383523 -3.455327 -0.583039 38 1 0 -1.026590 1.241785 -1.341628 39 1 0 -2.695059 0.039501 -2.559106 40 1 0 -5.980300 -1.249146 0.920328 41 1 0 -5.093585 -0.310042 -3.178665 42 1 0 -3.674919 1.985461 2.322987 43 1 0 3.095598 -1.143314 3.228601 44 1 0 -3.115192 4.364794 -1.054149 45 1 0 5.135395 -1.024910 2.246362 46 1 0 3.117503 -0.064838 -1.422006 47 1 0 7.289601 -0.391510 1.238409 48 1 0 5.290843 0.562766 -2.449566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445134 0.000000 3 F 8.740852 4.679108 0.000000 4 O 4.531221 4.239655 6.295514 0.000000 5 N 4.975519 3.364568 6.045375 2.987510 0.000000 6 N 2.561245 5.341431 8.682224 3.077972 4.877096 7 N 5.885791 4.488928 6.301664 2.864203 1.349058 8 N 7.045072 4.506180 5.880792 4.817500 2.186425 9 N 9.345236 12.848361 15.737009 9.505877 11.254240 10 C 3.802583 2.863780 5.661163 1.407430 2.463458 11 C 2.834448 3.114772 6.351363 2.387172 3.818179 12 C 3.569809 2.876115 6.369527 2.406340 1.450895 13 C 4.990136 2.363659 4.129343 2.416669 2.826805 14 C 3.953227 4.138745 6.363591 2.816070 5.007969 15 C 1.744557 4.162279 7.820785 2.981264 4.309051 16 C 5.225267 1.351425 3.585383 3.725969 3.282244 17 C 6.219617 3.611942 3.610837 2.754451 3.633496 18 C 2.535012 6.261037 9.942720 4.323624 5.696873 19 C 6.536655 2.337056 2.342687 4.862692 4.317431 20 C 7.373757 4.107473 2.352158 4.144168 4.593001 21 C 5.820261 3.388077 5.775655 4.225217 1.341433 22 C 1.715279 6.012155 10.129824 5.047044 5.833060 23 C 7.480538 3.588225 1.340397 4.991881 4.852340 24 C 3.981054 7.642356 11.096882 5.128682 6.701490 25 C 7.009136 4.999222 6.173546 4.079866 2.086759 26 C 4.698480 8.732799 12.401807 6.498249 7.843925 27 C 4.972886 8.058297 11.025077 4.852164 6.793287 28 C 6.073749 10.007907 13.503529 7.428435 8.888782 29 C 6.290309 9.423203 12.245547 6.034636 7.973742 30 C 6.755955 10.316576 13.431538 7.228122 8.945350 31 C 8.189651 11.715500 14.696633 8.467229 10.207258 32 H 2.789400 2.388155 6.068945 3.304412 4.041779 33 H 3.266430 3.868709 7.410775 2.536663 2.078903 34 H 3.217491 2.282729 6.429196 3.350222 2.061179 35 H 4.400460 4.968929 6.901804 2.509201 5.191927 36 H 4.818614 3.952677 5.428859 3.121375 5.134174 37 H 3.891808 4.675984 7.063252 3.837001 5.915728 38 H 5.159589 4.537285 6.319986 0.973348 2.547322 39 H 6.418942 4.489454 4.494670 2.348245 3.909373 40 H 6.954124 2.580210 2.608368 5.832393 4.986640 41 H 8.326059 5.190393 2.590282 4.773605 5.423566 42 H 5.677823 2.970112 5.834010 4.872666 2.128586 43 H 2.451421 6.819084 11.090089 6.079136 6.630860 44 H 7.964984 5.998322 6.591642 4.683068 3.127526 45 H 4.424148 8.706199 12.639475 6.988171 8.073485 46 H 4.904784 7.434295 10.098640 3.923770 6.121245 47 H 6.774657 10.869795 14.500042 8.468452 9.801791 48 H 7.116452 9.900782 12.364531 6.202449 8.289183 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050265 2.253771 0.000000 9 N 7.614864 10.960887 13.052507 0.000000 10 C 3.212907 2.969903 4.411955 10.375048 0.000000 11 C 2.488290 4.469063 5.834419 10.046981 1.555570 12 C 3.591465 2.427743 3.601603 10.460646 1.547727 13 C 4.647699 3.294067 4.151035 11.797950 1.531821 14 C 2.992495 5.403145 6.895972 10.063034 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514792 4.082714 4.243433 12.911773 2.561604 17 C 5.450038 3.618985 4.525356 12.160072 2.551318 18 C 1.380655 6.098939 7.853625 6.862624 4.405110 19 C 6.840176 4.972833 4.702746 14.201569 3.854647 20 C 6.787299 4.587851 4.959802 13.510331 3.842455 21 C 6.101935 2.198886 1.322851 12.519043 3.526167 22 C 2.315797 6.493486 7.948854 7.761806 4.760200 23 C 7.360923 5.157960 5.022077 14.445941 4.320771 24 C 2.460633 6.875643 8.792451 5.387739 5.527065 25 C 6.532793 1.321996 1.355529 12.113479 4.072694 26 C 3.739850 8.073601 9.903253 4.831538 6.815549 27 C 2.842072 6.699859 8.797582 4.832293 5.589359 28 C 4.878059 8.966196 10.884505 3.509093 7.921496 29 C 4.226366 7.747347 9.885654 3.508811 6.890425 30 C 5.071044 8.819349 10.875552 2.595989 7.952714 31 C 6.474992 9.978979 12.060943 1.158047 9.282904 32 H 3.328711 4.933700 5.913531 10.941318 2.140811 33 H 3.035570 2.721102 4.204857 9.490062 2.159684 34 H 3.997297 3.302533 3.914457 11.068212 2.200612 35 H 2.751940 5.337234 7.093653 9.272358 2.809935 36 H 4.032509 5.492115 6.787118 11.025435 2.769146 37 H 3.215173 6.409175 7.848724 10.085259 3.494352 38 H 3.798422 2.055016 4.152581 9.742268 1.936751 39 H 5.212522 3.575987 4.906999 11.446020 2.725053 40 H 7.583229 5.776688 5.184881 15.052247 4.715167 41 H 7.523277 5.202278 5.604258 13.909058 4.717951 42 H 6.401584 3.226320 2.155171 13.074874 3.916594 43 H 3.358696 7.324086 8.676499 7.724953 5.770661 44 H 7.265911 2.101911 2.150991 12.362617 4.910835 45 H 4.092487 8.464449 10.136219 5.635981 7.100401 46 H 2.469775 5.934678 8.094294 5.651521 4.806272 47 H 5.842815 9.923085 11.779261 3.488884 8.902565 48 H 4.861658 7.895892 10.097078 3.487790 7.224945 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059857 0.000000 15 C 1.507536 2.889458 3.861676 2.489880 0.000000 16 C 3.167234 3.064974 1.393639 3.840821 4.494069 17 C 3.548590 3.660850 1.395490 3.583350 4.888748 18 C 3.670974 4.425065 5.880442 4.269867 2.216359 19 C 4.441303 4.372698 2.449608 4.854225 5.829411 20 C 4.723099 4.816306 2.436798 4.643021 6.144931 21 C 4.797901 2.527942 3.431136 6.002931 5.393956 22 C 3.914108 4.506144 6.162237 4.777043 2.434727 23 C 5.056847 5.074200 2.788950 5.161948 6.512715 24 C 4.940059 5.572667 7.019695 5.312336 3.585327 25 C 5.598231 3.473854 4.010400 6.515942 6.180183 26 C 6.159285 6.718089 8.317131 6.569289 4.720258 27 C 5.225251 5.824684 7.024804 5.364691 4.127750 28 C 7.354405 7.857654 9.422493 7.643530 5.971437 29 C 6.588631 7.106410 8.299040 6.631721 5.513394 30 C 7.537522 8.025864 9.413640 7.669407 6.301426 31 C 8.921441 9.363836 10.722223 8.981412 7.721564 32 H 1.095001 2.806551 2.643471 2.158924 2.117174 33 H 2.859296 1.092727 3.455212 4.189738 2.642443 34 H 2.721664 1.089878 2.897597 4.203661 3.033427 35 H 2.160560 4.172272 3.510019 1.090488 2.737888 36 H 2.170087 4.239845 2.691065 1.092347 3.443576 37 H 2.162241 4.697345 4.010155 1.092017 2.722418 38 H 3.227527 2.449986 2.685906 3.766348 3.750254 39 H 3.735107 3.917188 2.133568 3.577504 4.908420 40 H 5.159415 5.044437 3.426073 5.645897 6.479877 41 H 5.604078 5.735667 3.423559 5.339433 6.999093 42 H 4.942000 2.860815 3.752106 6.229864 5.528753 43 H 4.948869 5.363854 7.158922 5.825760 3.494291 44 H 6.457701 4.456948 4.797623 7.243121 7.037783 45 H 6.334158 6.888204 8.583658 6.863355 4.839141 46 H 4.580910 5.215618 6.173628 4.623121 3.728001 47 H 8.291589 8.765690 10.410316 8.612297 6.866424 48 H 7.060384 7.543546 8.550314 6.972342 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767526 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402126 4.185253 6.870011 4.129217 4.805032 22 C 6.652201 7.247104 1.368375 8.007818 8.521453 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910925 7.745811 1.475049 9.258179 9.116975 25 C 4.534306 4.153460 7.384587 5.130841 4.785825 26 C 9.125837 9.106618 2.508050 10.487315 10.473692 27 C 8.099316 7.516232 2.484395 9.395445 8.888552 28 C 10.321830 10.101027 3.778909 11.674715 11.479460 29 C 9.422810 8.687768 3.763815 10.700583 10.047384 30 C 10.454171 9.913470 4.266661 11.770939 11.286162 31 C 11.808170 11.139176 5.704586 13.109485 12.500493 32 H 2.765962 3.846654 4.315004 3.985917 4.811559 33 H 4.123122 4.470998 3.659864 5.449165 5.722599 34 H 2.942021 4.210123 4.680900 4.229877 5.209930 35 H 4.551437 3.774428 4.071499 5.567588 4.933465 36 H 3.381171 2.958795 5.335360 4.156238 3.803234 37 H 4.574374 4.589655 4.290033 5.532057 5.540544 38 H 3.962682 2.851453 4.917946 5.012595 4.165491 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153590 3.872209 8.656492 1.082680 3.413394 41 H 3.839217 2.167389 8.869625 3.400558 1.083203 42 H 3.335536 4.693650 7.095139 3.997529 5.204883 43 H 7.567758 8.282185 2.213694 8.914868 9.544960 44 H 5.408557 4.672757 8.125198 5.877504 5.188384 45 H 9.249269 9.498274 2.735438 10.614108 10.840235 46 H 7.330638 6.551145 2.673433 8.581840 7.912464 47 H 11.257852 11.134431 4.655182 12.619679 12.511554 48 H 9.761997 8.771652 4.633878 10.984082 10.096345 21 22 23 24 25 21 C 0.000000 22 C 6.837833 0.000000 23 C 4.756514 8.826142 0.000000 24 C 7.934586 2.536669 9.768388 0.000000 25 C 2.091530 7.702342 5.217778 8.162973 0.000000 26 C 9.018442 3.022559 11.072187 1.401369 9.328423 27 C 8.100298 3.766762 9.714142 1.400860 7.980598 28 C 10.094768 4.404358 12.174966 2.421965 10.202588 29 C 9.281111 4.948091 10.948975 2.422034 8.982038 30 C 10.212530 5.203010 12.118529 2.791751 10.044371 31 C 11.474879 6.616757 13.395551 4.229693 11.163332 32 H 4.769734 4.230483 4.838652 5.697222 5.924831 33 H 3.245731 3.817293 6.102042 4.692562 3.888683 34 H 2.642748 4.444879 5.188090 5.972098 4.134697 35 H 6.321320 4.870028 5.694099 4.863489 6.510857 36 H 5.984488 5.798456 4.302500 6.375354 6.461730 37 H 6.875119 4.677801 5.930642 5.330811 7.535780 38 H 3.770852 5.622287 5.056988 5.623104 3.250988 39 H 4.680464 7.217182 3.372257 7.354245 4.238002 40 H 4.581386 8.524512 2.163060 9.986853 5.829510 41 H 5.641805 9.388827 2.141541 9.781184 5.300043 42 H 1.081185 6.862016 4.882196 8.273798 3.152448 43 H 7.557604 1.079923 9.796764 2.941684 8.488389 44 H 3.135873 8.551687 5.751235 8.775026 1.080506 45 H 9.163036 2.726936 11.317276 2.161999 9.694927 46 H 7.454920 4.031105 8.803333 2.146696 7.218846 47 H 10.969228 5.068158 13.169610 3.406309 11.139363 48 H 9.610276 5.890339 11.100740 3.406712 9.086203 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407681 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805505 6.152555 8.075685 7.531572 8.391764 33 H 5.792742 4.971673 6.892181 6.215992 7.073055 34 H 7.002968 6.439692 8.235350 7.760969 8.568241 35 H 6.183862 4.662487 7.124304 5.845838 6.978320 36 H 7.651078 6.349444 8.708736 7.584984 8.678826 37 H 6.461436 5.534648 7.555069 6.775386 7.690715 38 H 6.962020 5.267232 7.824813 6.357189 7.560724 39 H 8.745050 6.945549 9.631528 8.025155 9.310931 40 H 11.157776 10.230830 12.393543 11.562803 12.578042 41 H 11.162442 9.422351 12.094507 10.502140 11.793630 42 H 9.287895 8.600866 10.443838 9.836368 10.691908 43 H 2.916094 4.304246 4.246769 5.302418 5.276889 44 H 9.947192 8.448657 10.720542 9.341146 10.442393 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398684 3.329162 0.000000 34 H 9.946933 2.562135 1.782539 0.000000 35 H 8.226903 3.061650 4.269616 4.699690 0.000000 36 H 9.963397 2.502391 4.747986 4.521841 1.777480 37 H 9.003316 2.488095 4.909170 4.831489 1.774752 38 H 8.741200 4.038719 2.568010 3.507106 3.450686 39 H 10.467920 4.301068 4.513783 4.670730 3.444617 40 H 13.943081 4.520720 6.127514 4.696263 6.453719 41 H 12.943842 5.785762 6.577195 6.217358 5.484670 42 H 12.000955 4.678401 3.636468 2.534659 6.707159 43 H 6.618953 5.166569 4.632189 5.206719 5.932625 44 H 11.473244 6.864974 4.778305 5.186493 7.124808 45 H 4.587350 6.825796 5.997218 7.006985 6.639280 46 H 4.600700 5.592629 4.468101 5.939813 3.822113 47 H 2.674357 8.951048 7.786877 9.075420 8.139023 48 H 2.673183 8.068003 6.701655 8.300849 6.074228 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963821 4.801235 0.000000 39 H 3.095581 4.632695 2.389881 0.000000 40 H 4.975472 6.200908 5.988357 4.955792 0.000000 41 H 4.460491 6.230150 4.724756 2.501791 4.297665 42 H 6.205181 6.991455 4.582150 5.346187 4.212471 43 H 6.842707 5.654934 6.600615 8.272140 9.365428 44 H 7.148513 8.296882 3.768035 4.598867 6.604826 45 H 7.950808 6.661148 7.482088 9.248865 11.196755 46 H 5.533373 4.945347 4.345944 5.923661 9.468850 47 H 9.689010 8.460583 8.859078 10.691133 13.301390 48 H 7.840479 7.199126 6.449694 8.003776 11.902851 41 42 43 44 45 41 H 0.000000 42 H 6.127815 0.000000 43 H 10.431208 7.513273 0.000000 44 H 5.502882 4.168881 9.341044 0.000000 45 H 11.600603 9.310738 2.267065 10.393001 0.000000 46 H 8.400472 8.022824 4.774069 7.655289 4.295411 47 H 13.147641 11.271512 4.702737 11.667817 2.461253 48 H 10.446517 10.256033 6.322292 9.330811 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6620054944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= 0.000002 -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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3444 3163. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000585 -0.000002770 -0.000001906 2 9 0.000000390 -0.000002373 -0.000000128 3 9 -0.000000354 0.000001278 0.000000607 4 8 -0.000000431 0.000001241 0.000000637 5 7 -0.000000358 -0.000001106 0.000003146 6 7 -0.000000027 -0.000000204 -0.000001450 7 7 -0.000000519 -0.000000255 0.000003619 8 7 -0.000000077 -0.000001280 0.000005226 9 7 -0.000000514 0.000002765 -0.000001068 10 6 0.000000285 -0.000000115 0.000000310 11 6 0.000000064 -0.000000435 -0.000001510 12 6 0.000000322 -0.000001324 0.000001452 13 6 -0.000000315 0.000000334 0.000000331 14 6 -0.000000066 0.000000934 -0.000002852 15 6 0.000000484 -0.000001232 -0.000001898 16 6 0.000000413 -0.000000859 0.000000148 17 6 -0.000000460 0.000001963 0.000000732 18 6 0.000000181 -0.000000814 -0.000001704 19 6 -0.000000015 -0.000000588 0.000000142 20 6 -0.000000417 0.000002265 0.000000751 21 6 0.000000575 -0.000001918 0.000004013 22 6 0.000000866 -0.000003184 -0.000001827 23 6 -0.000000202 0.000000973 0.000000601 24 6 0.000000252 -0.000000309 -0.000001571 25 6 -0.000000289 0.000000539 0.000005673 26 6 0.000000367 -0.000001131 -0.000001974 27 6 -0.000000288 0.000001303 -0.000001121 28 6 0.000000099 -0.000000407 -0.000001623 29 6 -0.000000471 0.000002076 -0.000000949 30 6 -0.000000217 0.000001286 -0.000001331 31 6 -0.000000083 0.000002159 -0.000001394 32 1 0.000000482 -0.000001435 -0.000001992 33 1 0.000000192 -0.000001412 0.000001692 34 1 0.000000404 -0.000002627 0.000000966 35 1 -0.000000257 0.000002025 -0.000002386 36 1 -0.000000090 0.000001462 -0.000002683 37 1 0.000000136 0.000000678 -0.000004039 38 1 -0.000000409 0.000001576 0.000001864 39 1 -0.000000583 0.000002874 0.000000854 40 1 0.000000347 -0.000001593 0.000000106 41 1 -0.000000792 0.000003466 0.000000999 42 1 0.000000419 -0.000003081 0.000003385 43 1 0.000000936 -0.000003763 -0.000002102 44 1 -0.000000580 0.000001014 0.000006203 45 1 0.000000617 -0.000002352 -0.000002470 46 1 -0.000000341 0.000001934 -0.000000727 47 1 0.000000373 -0.000000954 -0.000002202 48 1 -0.000000634 0.000003375 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 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 0.000000955 RMS 0.000000129 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= 2.64D-11 DEPred=-1.95D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00105 0.00253 0.00399 0.00477 0.00589 Eigenvalues --- 0.00824 0.00958 0.01298 0.01475 0.01505 Eigenvalues --- 0.01599 0.01833 0.01943 0.02090 0.02107 Eigenvalues --- 0.02149 0.02153 0.02186 0.02188 0.02195 Eigenvalues --- 0.02202 0.02209 0.02218 0.02234 0.02239 Eigenvalues --- 0.02273 0.02280 0.02283 0.02309 0.02475 Eigenvalues --- 0.02504 0.02647 0.02780 0.02883 0.04069 Eigenvalues --- 0.04892 0.05148 0.05369 0.05638 0.05693 Eigenvalues --- 0.05730 0.05831 0.06725 0.07022 0.07097 Eigenvalues --- 0.07791 0.08473 0.08704 0.09230 0.12303 Eigenvalues --- 0.13933 0.14853 0.15346 0.15963 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16012 Eigenvalues --- 0.16039 0.16047 0.16103 0.16301 0.17277 Eigenvalues --- 0.17741 0.19738 0.20471 0.20523 0.22098 Eigenvalues --- 0.22446 0.22763 0.23084 0.23754 0.24095 Eigenvalues --- 0.24215 0.24613 0.24929 0.25001 0.25207 Eigenvalues --- 0.25599 0.25973 0.26279 0.27071 0.27897 Eigenvalues --- 0.28352 0.29098 0.29997 0.31275 0.31706 Eigenvalues --- 0.32598 0.33808 0.34103 0.34135 0.34557 Eigenvalues --- 0.34573 0.34640 0.34934 0.34987 0.35214 Eigenvalues --- 0.35472 0.35491 0.35541 0.35622 0.35658 Eigenvalues --- 0.35700 0.35787 0.35923 0.36201 0.36470 Eigenvalues --- 0.37380 0.40174 0.41127 0.42072 0.42468 Eigenvalues --- 0.42875 0.43372 0.44313 0.46037 0.46106 Eigenvalues --- 0.46533 0.46799 0.47327 0.47514 0.47659 Eigenvalues --- 0.48056 0.49278 0.49737 0.50365 0.52331 Eigenvalues --- 0.52909 0.53352 0.55155 0.56552 0.60456 Eigenvalues --- 0.63602 0.66030 1.30130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.65483755D-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= 1.05326135D-03 Quartic linear search produced a step of -0.69512. Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 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 1.87579 A3 2.09780 0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 -0.00000 0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 -0.00000 0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 -0.00000 -0.00000 1.88193 A21 1.92745 0.00000 0.00000 -0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 -0.00000 0.00000 1.89919 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 -0.00000 0.00000 2.13222 A28 2.11551 -0.00000 -0.00000 0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91863 0.00000 -0.00000 0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 -0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 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-0.00097 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000077 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.943791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550569 2.613068 2 9 0 -3.555507 -0.924495 1.740374 3 9 0 -6.938735 -0.986764 -1.491335 4 8 0 -0.783482 0.306937 -1.221742 5 7 0 -2.203941 2.004666 0.784557 6 7 0 1.569243 -1.036892 0.238652 7 7 0 -1.994788 2.742639 -0.325220 8 7 0 -3.829921 3.466259 0.764800 9 7 0 8.696931 0.780180 -1.731242 10 6 0 -1.506683 -0.179442 -0.116629 11 6 0 -0.867546 -1.537789 0.291040 12 6 0 -1.387870 0.834095 1.047023 13 6 0 -2.976267 -0.397497 -0.489792 14 6 0 -0.783496 -2.491109 -0.903672 15 6 0 0.498766 -1.349439 0.899630 16 6 0 -3.934637 -0.764444 0.453131 17 6 0 -3.420279 -0.237468 -1.803047 18 6 0 2.669161 -0.932607 1.066609 19 6 0 -5.270055 -0.968568 0.152855 20 6 0 -4.752032 -0.433267 -2.158133 21 6 0 -3.306801 2.438554 1.412955 22 6 0 2.416285 -1.173658 2.389636 23 6 0 -5.651808 -0.795549 -1.168965 24 6 0 3.973953 -0.574159 0.479410 25 6 0 -2.993643 3.608026 -0.292555 26 6 0 5.158127 -0.666381 1.223092 27 6 0 4.034354 -0.132055 -0.848485 28 6 0 6.375396 -0.316906 0.660538 29 6 0 5.247174 0.218429 -1.422420 30 6 0 6.421054 0.127674 -0.666452 31 6 0 7.681722 0.489096 -1.256170 32 1 0 -1.519435 -1.969352 1.057735 33 1 0 -0.343561 1.144351 1.131953 34 1 0 -1.718980 0.407366 1.993649 35 1 0 -0.125217 -2.073261 -1.666059 36 1 0 -1.773571 -2.651016 -1.336573 37 1 0 -0.383522 -3.455332 -0.583053 38 1 0 -1.026597 1.241777 -1.341641 39 1 0 -2.695067 0.039487 -2.559112 40 1 0 -5.980301 -1.249139 0.920336 41 1 0 -5.093595 -0.310054 -3.178664 42 1 0 -3.674878 1.985487 2.323015 43 1 0 3.095590 -1.143323 3.228598 44 1 0 -3.115185 4.364805 -1.054136 45 1 0 5.135385 -1.024877 2.246376 46 1 0 3.117507 -0.064868 -1.422017 47 1 0 7.289591 -0.391471 1.238428 48 1 0 5.290848 0.562741 -2.449570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531224 4.239656 6.295513 0.000000 5 N 4.975512 3.364565 6.045379 2.987512 0.000000 6 N 2.561245 5.341430 8.682227 3.077976 4.877090 7 N 5.885791 4.488919 6.301657 2.864203 1.349058 8 N 7.045060 4.506192 5.880841 4.817516 2.186425 9 N 9.345236 12.848357 15.737017 9.505881 11.254227 10 C 3.802582 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351363 2.387172 3.818180 12 C 3.569804 2.876113 6.369528 2.406340 1.450895 13 C 4.990132 2.363660 4.129343 2.416669 2.826808 14 C 3.953228 4.138756 6.363597 2.816066 5.007971 15 C 1.744557 4.162278 7.820784 2.981268 4.309047 16 C 5.225260 1.351425 3.585384 3.725968 3.282243 17 C 6.219613 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261032 9.942720 4.323628 5.696864 19 C 6.536647 2.337056 2.342687 4.862691 4.317432 20 C 7.373752 4.107473 2.352159 4.144168 4.593007 21 C 5.820247 3.388090 5.775695 4.225229 1.341433 22 C 1.715280 6.012148 10.129820 5.047050 5.833053 23 C 7.480531 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642352 11.096884 5.128687 6.701480 25 C 7.009131 4.999223 6.173566 4.079876 2.086759 26 C 4.698480 8.732791 12.401808 6.498252 7.843906 27 C 4.972887 8.058297 11.025084 4.852172 6.793286 28 C 6.073749 10.007900 13.503531 7.428438 8.888763 29 C 6.290310 9.423203 12.245555 6.034643 7.973739 30 C 6.755955 10.316572 13.431544 7.228127 8.945338 31 C 8.189651 11.715496 14.696640 8.467233 10.207246 32 H 2.789400 2.388161 6.068941 3.304412 4.041781 33 H 3.266426 3.868707 7.410777 2.536665 2.078904 34 H 3.217482 2.282725 6.429195 3.350222 2.061178 35 H 4.400461 4.968938 6.901814 2.509197 5.191927 36 H 4.818615 3.952692 5.428868 3.121369 5.134178 37 H 3.891810 4.675996 7.063258 3.836998 5.915729 38 H 5.159593 4.537283 6.319983 0.973348 2.547324 39 H 6.418940 4.489454 4.494670 2.348243 3.909380 40 H 6.954115 2.580209 2.608369 5.832392 4.986639 41 H 8.326054 5.190393 2.590282 4.773605 5.423573 42 H 5.677803 2.970137 5.834064 4.872680 2.128586 43 H 2.451421 6.819076 11.090084 6.079143 6.630852 44 H 7.964981 5.998321 6.591659 4.683078 3.127525 45 H 4.424148 8.706189 12.639474 6.988172 8.073459 46 H 4.904785 7.434299 10.098649 3.923782 6.121254 47 H 6.774657 10.869785 14.500043 8.468454 9.801767 48 H 7.116453 9.900783 12.364542 6.202458 8.289186 6 7 8 9 10 6 N 0.000000 7 N 5.225430 0.000000 8 N 7.050260 2.253771 0.000000 9 N 7.614865 10.960885 13.052481 0.000000 10 C 3.212906 2.969901 4.411970 10.375047 0.000000 11 C 2.488290 4.469062 5.834433 10.046981 1.555569 12 C 3.591458 2.427744 3.601604 10.460634 1.547727 13 C 4.647701 3.294062 4.151065 11.797952 1.531821 14 C 2.992496 5.403142 6.895994 10.063037 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514792 4.082705 4.243460 12.911773 2.561604 17 C 5.450041 3.618983 4.525399 12.160080 2.551318 18 C 1.380655 6.098938 7.853609 6.862625 4.405109 19 C 6.840177 4.972825 4.702781 14.201571 3.854647 20 C 6.787302 4.587848 4.959852 13.510341 3.842455 21 C 6.101927 2.198886 1.322851 12.519016 3.526181 22 C 2.315797 6.493487 7.948836 7.761806 4.760200 23 C 7.360925 5.157953 5.022124 14.445948 4.320771 24 C 2.460633 6.875641 8.792432 5.387740 5.527064 25 C 6.532792 1.321996 1.355529 12.113466 4.072703 26 C 3.739852 8.073591 9.903219 4.831538 6.815545 27 C 2.842071 6.699867 8.797578 4.832293 5.589361 28 C 4.878060 8.966187 10.884470 3.509093 7.921493 29 C 4.226366 7.747354 9.885645 3.508811 6.890427 30 C 5.071045 8.819347 10.875529 2.595989 7.952713 31 C 6.474993 9.978976 12.060918 1.158047 9.282903 32 H 3.328711 4.933699 5.913546 10.941319 2.140811 33 H 3.035560 2.721108 4.204850 9.490047 2.159684 34 H 3.997288 3.302533 3.914456 11.068198 2.200611 35 H 2.751941 5.337231 7.093672 9.272360 2.809935 36 H 4.032510 5.492111 6.787149 11.025438 2.769146 37 H 3.215174 6.409172 7.848744 10.085263 3.494352 38 H 3.798426 2.055016 4.152595 9.742271 1.936750 39 H 5.212524 3.575988 4.907041 11.446030 2.725052 40 H 7.583229 5.776678 5.184911 15.052247 4.715167 41 H 7.523281 5.202276 5.604312 13.909071 4.717950 42 H 6.401574 3.226319 2.155171 13.074840 3.916612 43 H 3.358696 7.324088 8.676476 7.724953 5.770661 44 H 7.265913 2.101911 2.150991 12.362608 4.910842 45 H 4.092489 8.464434 10.136176 5.635981 7.100396 46 H 2.469772 5.934696 8.094306 5.651522 4.806278 47 H 5.842816 9.923071 11.779217 3.488884 8.902560 48 H 4.861657 7.895904 10.097080 3.487790 7.224949 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494068 17 C 3.548588 3.660851 1.395490 3.583350 4.888748 18 C 3.670975 4.425056 5.880442 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854234 5.829410 20 C 4.723097 4.816308 2.436798 4.643023 6.144930 21 C 4.797912 2.527942 3.431164 6.002950 5.393954 22 C 3.914108 4.506137 6.162235 4.777044 2.434727 23 C 5.056847 5.074201 2.788950 5.161954 6.512714 24 C 4.940059 5.572657 7.019695 5.312338 3.585327 25 C 5.598239 3.473855 4.010414 6.515954 6.180185 26 C 6.159287 6.718073 8.317130 6.569296 4.720259 27 C 5.225250 5.824681 7.024808 5.364687 4.127750 28 C 7.354407 7.857638 9.422492 7.643536 5.971438 29 C 6.588631 7.106406 8.299045 6.631718 5.513394 30 C 7.537523 8.025853 9.413642 7.669409 6.301427 31 C 8.921441 9.363825 10.722226 8.981414 7.721564 32 H 1.095001 2.806553 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897595 4.203660 3.033421 35 H 2.160560 4.172269 3.510025 1.090488 2.737888 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449987 2.685904 3.766345 3.750257 39 H 3.735103 3.917189 2.133568 3.577499 4.908419 40 H 5.159418 5.044436 3.426072 5.645908 6.479876 41 H 5.604076 5.735669 3.423559 5.339433 6.999093 42 H 4.942014 2.860816 3.752141 6.229888 5.528749 43 H 4.948869 5.363848 7.158920 5.825761 3.494292 44 H 6.457708 4.456949 4.797635 7.243132 7.037786 45 H 6.334161 6.888184 8.583654 6.863366 4.839143 46 H 4.580908 5.215622 6.173635 4.623111 3.727999 47 H 8.291591 8.765670 10.410314 8.612306 6.866425 48 H 7.060382 7.543545 8.550321 6.972335 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767528 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402152 4.185289 6.869994 4.129249 4.805073 22 C 6.652196 7.247104 1.368375 8.007813 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745815 1.475049 9.258179 9.116979 25 C 4.534315 4.153484 7.384580 5.130853 4.785851 26 C 9.125833 9.106621 2.508050 10.487312 10.473695 27 C 8.099318 7.516240 2.484395 9.395449 8.888560 28 C 10.321826 10.101030 3.778910 11.674713 11.479465 29 C 9.422813 8.687777 3.763815 10.700587 10.047393 30 C 10.454171 9.913477 4.266661 11.770940 11.286170 31 C 11.808170 11.139183 5.704587 13.109487 12.500501 32 H 2.765963 3.846649 4.315004 3.985916 4.811554 33 H 4.123121 4.471000 3.659852 5.449165 5.722601 34 H 2.942018 4.210123 4.680889 4.229876 5.209930 35 H 4.551445 3.774432 4.071501 5.567598 4.933471 36 H 3.381184 2.958794 5.335362 4.156251 3.803236 37 H 4.574382 4.589654 4.290035 5.532066 5.540544 38 H 3.962680 2.851452 4.917951 5.012592 4.165490 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335575 4.693692 7.095116 3.997577 5.204933 43 H 7.567752 8.282184 2.213694 8.914861 9.544958 44 H 5.408563 4.672779 8.125195 5.877513 5.188408 45 H 9.249262 9.498275 2.735438 10.614102 10.840236 46 H 7.330644 6.551155 2.673434 8.581847 7.912473 47 H 11.257846 11.134434 4.655182 12.619676 12.511557 48 H 9.762002 8.771663 4.633878 10.984088 10.096356 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756553 8.826139 0.000000 24 C 7.934565 2.536669 9.768390 0.000000 25 C 2.091530 7.702335 5.217798 8.162965 0.000000 26 C 9.018408 3.022558 11.072187 1.401369 9.328403 27 C 8.100290 3.766764 9.714148 1.400860 7.980602 28 C 10.094733 4.404358 12.174967 2.421965 10.202567 29 C 9.281099 4.948092 10.948982 2.422034 8.982039 30 C 10.212506 5.203010 12.118534 2.791751 10.044360 31 C 11.474854 6.616758 13.395557 4.229693 11.163319 32 H 4.769748 4.230482 4.838648 5.697222 5.924839 33 H 3.245723 3.817286 6.102043 4.692549 3.888683 34 H 2.642746 4.444869 5.188089 5.972085 4.134697 35 H 6.321336 4.870028 5.694108 4.863490 6.510868 36 H 5.984515 5.798457 4.302508 6.375356 6.461745 37 H 6.875136 4.677802 5.930647 5.330814 7.535790 38 H 3.770863 5.622293 5.056985 5.623108 3.250998 39 H 4.680497 7.217183 3.372257 7.354250 4.238030 40 H 4.581414 8.524505 2.163060 9.986850 5.829518 41 H 5.641847 9.388827 2.141541 9.781190 5.300073 42 H 1.081185 6.861989 4.882248 8.273771 3.152447 43 H 7.557580 1.079923 9.796759 2.941684 8.488380 44 H 3.135873 8.551683 5.751252 8.775021 1.080506 45 H 9.162993 2.726933 11.317274 2.161999 9.694898 46 H 7.454926 4.031107 8.803342 2.146696 7.218863 47 H 10.969186 5.068156 13.169611 3.406309 11.139335 48 H 9.610273 5.890341 11.100749 3.406711 9.086213 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152553 8.075686 7.531571 8.391765 33 H 5.792722 4.971668 6.892161 6.215985 7.073041 34 H 7.002950 6.439686 8.235331 7.760962 8.568228 35 H 6.183869 4.662482 7.124311 5.845835 6.978323 36 H 7.651085 6.349440 8.708742 7.584982 8.678828 37 H 6.461446 5.534641 7.555079 6.775382 7.690718 38 H 6.962021 5.267242 7.824814 6.357198 7.560728 39 H 8.745054 6.945558 9.631534 8.025165 9.310939 40 H 11.157771 10.230832 12.393539 11.562805 12.578041 41 H 11.162448 9.422360 12.094514 10.502152 11.793641 42 H 9.287853 8.600852 10.443795 9.836351 10.691877 43 H 2.916092 4.304248 4.246767 5.302420 5.276890 44 H 9.947175 8.448665 10.720524 9.341151 10.442386 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398670 3.329164 0.000000 34 H 9.946920 2.562137 1.782539 0.000000 35 H 8.226906 3.061649 4.269610 4.699687 0.000000 36 H 9.963400 2.502391 4.747984 4.521843 1.777480 37 H 9.003320 2.488095 4.909167 4.831488 1.774752 38 H 8.741204 4.038719 2.568014 3.507107 3.450682 39 H 10.467930 4.301061 4.513786 4.670729 3.444615 40 H 13.943081 4.520720 6.127513 4.696261 6.453730 41 H 12.943854 5.785756 6.577198 6.217358 5.484675 42 H 12.000922 4.678421 3.636456 2.534656 6.707179 43 H 6.618954 5.166568 4.632184 5.206709 5.932626 44 H 11.473235 6.864981 4.778306 5.186492 7.124819 45 H 4.587350 6.825799 5.997194 7.006962 6.639291 46 H 4.600700 5.592626 4.468105 5.939814 3.822101 47 H 2.674357 8.951050 7.786854 9.075399 8.139032 48 H 2.673183 8.068002 6.701653 8.300846 6.074221 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801232 0.000000 39 H 3.095571 4.632688 2.389880 0.000000 40 H 4.975487 6.200919 5.988354 4.955792 0.000000 41 H 4.460489 6.230149 4.724755 2.501792 4.297665 42 H 6.205217 6.991478 4.582162 5.346224 4.212515 43 H 6.842708 5.654935 6.600622 8.272142 9.365419 44 H 7.148527 8.296893 3.768045 4.598894 6.604831 45 H 7.950819 6.661165 7.482085 9.248868 11.196747 46 H 5.533363 4.945332 4.345961 5.923672 9.468856 47 H 9.689018 8.460597 8.859076 10.691138 13.301384 48 H 7.840473 7.199116 6.449706 8.003788 11.902856 41 42 43 44 45 41 H 0.000000 42 H 6.127866 0.000000 43 H 10.431208 7.513239 0.000000 44 H 5.502911 4.168881 9.341039 0.000000 45 H 11.600606 9.310687 2.267058 10.392976 0.000000 46 H 8.400484 8.022825 4.774073 7.655311 4.295411 47 H 13.147647 11.271462 4.702734 11.667792 2.461253 48 H 10.446531 10.256024 6.322295 9.330826 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612916900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-100102.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3349 2823. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000747 -0.000003057 -0.000001938 2 9 0.000000463 -0.000002420 -0.000000177 3 9 -0.000000340 0.000001267 0.000000603 4 8 -0.000000355 0.000001407 0.000000677 5 7 0.000000001 -0.000001064 0.000003001 6 7 0.000000176 -0.000000188 -0.000001563 7 7 -0.000000307 0.000000134 0.000004234 8 7 -0.000000324 -0.000001213 0.000005222 9 7 -0.000000478 0.000002727 -0.000001124 10 6 -0.000000057 -0.000000002 0.000000326 11 6 0.000000149 -0.000000467 -0.000001576 12 6 0.000000151 -0.000001271 0.000001495 13 6 -0.000000183 0.000000313 0.000000319 14 6 -0.000000050 0.000001015 -0.000002764 15 6 0.000000303 -0.000001130 -0.000001680 16 6 0.000000266 -0.000000847 0.000000083 17 6 -0.000000351 0.000001941 0.000000803 18 6 0.000000322 -0.000001067 -0.000001677 19 6 0.000000151 -0.000000623 0.000000274 20 6 -0.000000488 0.000002275 0.000000729 21 6 0.000000445 -0.000002213 0.000003906 22 6 0.000000714 -0.000002834 -0.000001951 23 6 -0.000000240 0.000000970 0.000000576 24 6 0.000000139 -0.000000296 -0.000001607 25 6 -0.000000213 0.000000192 0.000005207 26 6 0.000000329 -0.000001101 -0.000001980 27 6 -0.000000218 0.000001281 -0.000001032 28 6 0.000000203 -0.000000334 -0.000001828 29 6 -0.000000396 0.000002077 -0.000000956 30 6 -0.000000172 0.000001266 -0.000001335 31 6 -0.000000337 0.000002121 -0.000001208 32 1 0.000000435 -0.000001434 -0.000001949 33 1 0.000000179 -0.000001450 0.000001611 34 1 0.000000479 -0.000002591 0.000000997 35 1 -0.000000257 0.000002008 -0.000002402 36 1 -0.000000119 0.000001479 -0.000002688 37 1 0.000000122 0.000000662 -0.000004027 38 1 -0.000000399 0.000001537 0.000001862 39 1 -0.000000657 0.000002910 0.000000826 40 1 0.000000317 -0.000001611 0.000000064 41 1 -0.000000788 0.000003489 0.000000980 42 1 0.000000378 -0.000003143 0.000003440 43 1 0.000000884 -0.000003748 -0.000002079 44 1 -0.000000610 0.000001070 0.000006205 45 1 0.000000630 -0.000002349 -0.000002422 46 1 -0.000000339 0.000001930 -0.000000752 47 1 0.000000335 -0.000000958 -0.000002187 48 1 -0.000000641 0.000003341 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000062 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= 1.14D-11 DEPred=-4.94D-11 R=-2.30D-01 Trust test=-2.30D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00060 0.00276 0.00296 0.00452 0.00611 Eigenvalues --- 0.00869 0.00968 0.01345 0.01500 0.01513 Eigenvalues --- 0.01602 0.01836 0.01957 0.02089 0.02108 Eigenvalues --- 0.02149 0.02153 0.02187 0.02191 0.02198 Eigenvalues --- 0.02202 0.02208 0.02218 0.02239 0.02248 Eigenvalues --- 0.02273 0.02279 0.02285 0.02309 0.02484 Eigenvalues --- 0.02504 0.02651 0.02784 0.02891 0.04072 Eigenvalues --- 0.04898 0.05202 0.05365 0.05637 0.05704 Eigenvalues --- 0.05734 0.05828 0.06744 0.07139 0.07429 Eigenvalues --- 0.07832 0.08461 0.08813 0.09247 0.12460 Eigenvalues --- 0.14271 0.15125 0.15493 0.15962 0.15994 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16011 Eigenvalues --- 0.16036 0.16050 0.16102 0.16298 0.17300 Eigenvalues --- 0.17677 0.19889 0.20452 0.21332 0.22096 Eigenvalues --- 0.22491 0.22760 0.23077 0.23722 0.24107 Eigenvalues --- 0.24217 0.24637 0.24921 0.25003 0.25209 Eigenvalues --- 0.25524 0.25981 0.26326 0.27024 0.27918 Eigenvalues --- 0.28587 0.29191 0.30138 0.31269 0.31844 Eigenvalues --- 0.32669 0.33908 0.34120 0.34160 0.34567 Eigenvalues --- 0.34574 0.34644 0.34954 0.35073 0.35229 Eigenvalues --- 0.35473 0.35493 0.35547 0.35622 0.35684 Eigenvalues --- 0.35707 0.35795 0.35926 0.36211 0.36471 Eigenvalues --- 0.37340 0.40178 0.41048 0.42068 0.42605 Eigenvalues --- 0.43083 0.43590 0.44412 0.46076 0.46204 Eigenvalues --- 0.46594 0.46866 0.47333 0.47561 0.47720 Eigenvalues --- 0.48080 0.49366 0.49750 0.50461 0.52345 Eigenvalues --- 0.52918 0.53436 0.55219 0.56573 0.60614 Eigenvalues --- 0.63742 0.66060 1.30158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-9.94490409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37695 0.62305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 -0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 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 2.11382 0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 0.00000 -0.00000 2.18059 A39 2.07455 0.00000 -0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 -0.00000 0.00000 0.00000 2.12738 A43 2.06345 0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 0.00000 0.00000 2.09232 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 -0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 0.00000 0.00000 2.04214 A49 2.11465 0.00000 0.00000 -0.00000 0.00000 2.11465 A50 2.12639 0.00000 -0.00000 0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 0.00000 -0.00000 0.00000 0.00000 2.12465 A53 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 0.00000 0.00000 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2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 -0.00000 -0.00000 0.00000 0.00000 2.10050 A75 2.08683 -0.00000 -0.00000 0.00000 0.00000 2.08683 A76 2.10250 0.00000 -0.00000 0.00000 0.00000 2.10250 A77 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 0.00000 -0.00000 0.00000 0.00000 2.08717 A79 2.10316 0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09169 -0.00000 -0.00000 0.00000 0.00000 2.09169 A84 3.14173 0.00000 0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 0.00000 -0.00000 0.00000 0.00000 -3.13837 D3 -0.00613 -0.00000 -0.00000 0.00001 0.00000 -0.00612 D4 3.12661 0.00000 -0.00000 0.00001 0.00000 3.12661 D5 -2.90018 0.00000 0.00000 -0.00001 -0.00001 -2.90019 D6 -0.82132 0.00000 0.00000 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-2.94490 D43 1.25786 -0.00000 0.00000 -0.00000 0.00000 1.25786 D44 -0.85342 0.00000 0.00000 0.00000 0.00000 -0.85341 D45 -0.83210 0.00000 0.00000 0.00000 0.00000 -0.83210 D46 -2.91253 -0.00000 0.00000 -0.00000 0.00000 -2.91253 D47 1.25938 -0.00000 0.00000 0.00000 0.00000 1.25939 D48 -3.04268 -0.00000 -0.00000 0.00001 0.00000 -3.04267 D49 0.10015 -0.00000 -0.00000 0.00001 0.00001 0.10016 D50 1.18218 -0.00000 -0.00000 0.00001 0.00001 1.18219 D51 -1.95817 -0.00000 -0.00000 0.00001 0.00001 -1.95817 D52 -0.93663 0.00000 -0.00000 0.00001 0.00001 -0.93663 D53 2.20620 0.00000 -0.00000 0.00001 0.00001 2.20620 D54 1.10610 -0.00000 0.00000 -0.00000 -0.00000 1.10610 D55 -0.99505 -0.00000 -0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08737 -0.00000 0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 0.00000 -0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 0.00000 -0.00000 -0.00000 -0.00000 3.11899 D59 1.02667 0.00000 -0.00000 -0.00000 -0.00000 1.02667 D60 -3.12888 -0.00000 -0.00000 -0.00000 -0.00000 -3.12888 D61 1.05316 -0.00000 -0.00000 -0.00000 -0.00000 1.05316 D62 -1.03916 -0.00000 -0.00000 -0.00000 -0.00000 -1.03916 D63 1.86192 -0.00000 0.00000 -0.00001 -0.00001 1.86191 D64 -1.28302 -0.00000 -0.00000 -0.00000 -0.00000 -1.28302 D65 -2.25662 -0.00000 0.00000 -0.00001 -0.00001 -2.25663 D66 0.88163 -0.00000 -0.00000 -0.00000 -0.00000 0.88163 D67 -0.17297 -0.00000 0.00000 -0.00001 -0.00000 -0.17298 D68 2.96528 -0.00000 -0.00000 -0.00000 -0.00000 2.96528 D69 0.00760 -0.00000 0.00000 0.00000 0.00000 0.00760 D70 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14044 D71 -3.13517 0.00000 0.00000 -0.00000 -0.00000 -3.13517 D72 -0.00234 0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D74 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00766 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13276 -0.00000 -0.00000 0.00000 0.00000 -3.13276 D77 3.13596 -0.00000 -0.00000 0.00000 0.00000 3.13596 D78 -0.00401 0.00000 -0.00000 0.00000 0.00000 -0.00401 D79 0.00300 -0.00000 -0.00000 0.00000 0.00000 0.00300 D80 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D82 -3.13967 -0.00000 -0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00517 0.00000 0.00000 -0.00001 -0.00000 0.00516 D86 -3.12664 -0.00000 0.00000 -0.00001 -0.00000 -3.12664 D87 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95712 -0.00000 0.00001 -0.00005 -0.00004 -2.95716 D90 0.18454 -0.00000 0.00001 -0.00005 -0.00004 0.18450 D91 0.19262 -0.00000 0.00001 -0.00005 -0.00004 0.19258 D92 -2.94890 -0.00000 0.00001 -0.00005 -0.00004 -2.94894 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 -0.00219 0.00000 -0.00000 0.00000 0.00000 -0.00219 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 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 0.00000 -0.00000 -0.00000 0.02107 D103 0.00804 0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 -0.00000 0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 -0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 -0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 -0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 -0.00000 -0.00000 0.00000 0.00000 3.12437 D112 -0.01067 0.00000 -0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 -0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.156057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757904 -1.550578 2.613059 2 9 0 -3.555507 -0.924489 1.740373 3 9 0 -6.938741 -0.986761 -1.491329 4 8 0 -0.783486 0.306935 -1.221751 5 7 0 -2.203936 2.004662 0.784561 6 7 0 1.569241 -1.036895 0.238646 7 7 0 -1.994795 2.742633 -0.325220 8 7 0 -3.829898 3.466275 0.764837 9 7 0 8.696931 0.780187 -1.731231 10 6 0 -1.506685 -0.179445 -0.116637 11 6 0 -0.867548 -1.537794 0.291026 12 6 0 -1.387865 0.834088 1.047017 13 6 0 -2.976270 -0.397498 -0.489796 14 6 0 -0.783494 -2.491108 -0.903691 15 6 0 0.498762 -1.349446 0.899620 16 6 0 -3.934639 -0.764440 0.453131 17 6 0 -3.420285 -0.237472 -1.803050 18 6 0 2.669157 -0.932610 1.066606 19 6 0 -5.270058 -0.968562 0.152857 20 6 0 -4.752038 -0.433270 -2.158134 21 6 0 -3.306778 2.438563 1.412981 22 6 0 2.416277 -1.173667 2.389631 23 6 0 -5.651814 -0.795547 -1.168963 24 6 0 3.973950 -0.574160 0.479411 25 6 0 -2.993638 3.608033 -0.292534 26 6 0 5.158118 -0.666337 1.223109 27 6 0 4.034359 -0.132097 -0.848498 28 6 0 6.375387 -0.316861 0.660557 29 6 0 5.247180 0.218388 -1.422431 30 6 0 6.421053 0.127676 -0.666447 31 6 0 7.681722 0.489100 -1.256162 32 1 0 -1.519438 -1.969362 1.057717 33 1 0 -0.343555 1.144342 1.131943 34 1 0 -1.718971 0.407357 1.993644 35 1 0 -0.125213 -2.073254 -1.666074 36 1 0 -1.773567 -2.651014 -1.336595 37 1 0 -0.383519 -3.455331 -0.583076 38 1 0 -1.026604 1.241774 -1.341650 39 1 0 -2.695072 0.039479 -2.559117 40 1 0 -5.980303 -1.249130 0.920340 41 1 0 -5.093603 -0.310059 -3.178664 42 1 0 -3.674842 1.985499 2.323048 43 1 0 3.095581 -1.143337 3.228596 44 1 0 -3.115185 4.364814 -1.054112 45 1 0 5.135369 -1.024797 2.246405 46 1 0 3.117518 -0.064944 -1.422043 47 1 0 7.289577 -0.391392 1.238461 48 1 0 5.290860 0.562667 -2.449592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445120 0.000000 3 F 8.740837 4.679107 0.000000 4 O 4.531226 4.239656 6.295513 0.000000 5 N 4.975503 3.364557 6.045384 2.987514 0.000000 6 N 2.561245 5.341429 8.682228 3.077981 4.877085 7 N 5.885787 4.488906 6.301650 2.864203 1.349057 8 N 7.045045 4.506192 5.880877 4.817529 2.186425 9 N 9.345238 12.848354 15.737023 9.505885 11.254219 10 C 3.802579 2.863782 5.661164 1.407430 2.463461 11 C 2.834448 3.114783 6.351363 2.387171 3.818180 12 C 3.569796 2.876110 6.369531 2.406340 1.450895 13 C 4.990126 2.363660 4.129343 2.416668 2.826810 14 C 3.953231 4.138771 6.363603 2.816062 5.007973 15 C 1.744558 4.162278 7.820782 2.981271 4.309044 16 C 5.225253 1.351425 3.585384 3.725968 3.282241 17 C 6.219608 3.611942 3.610836 2.754449 3.633510 18 C 2.535012 6.261029 9.942720 4.323633 5.696855 19 C 6.536640 2.337056 2.342687 4.862691 4.317431 20 C 7.373745 4.107473 2.352159 4.144167 4.593015 21 C 5.820229 3.388092 5.775726 4.225240 1.341433 22 C 1.715280 6.012141 10.129815 5.047054 5.833043 23 C 7.480524 3.588225 1.340397 4.991880 4.852348 24 C 3.981055 7.642348 11.096886 5.128692 6.701470 25 C 7.009123 4.999216 6.173579 4.079885 2.086759 26 C 4.698481 8.732781 12.401808 6.498250 7.843876 27 C 4.972888 8.058301 11.025090 4.852185 6.793301 28 C 6.073749 10.007891 13.503532 7.428437 8.888736 29 C 6.290311 9.423206 12.245563 6.034654 7.973752 30 C 6.755957 10.316569 13.431549 7.228132 8.945330 31 C 8.189653 11.715493 14.696646 8.467238 10.207238 32 H 2.789401 2.388170 6.068936 3.304411 4.041784 33 H 3.266421 3.868706 7.410778 2.536665 2.078904 34 H 3.217467 2.282723 6.429199 3.350221 2.061178 35 H 4.400462 4.968950 6.901823 2.509192 5.191926 36 H 4.818617 3.952712 5.428877 3.121363 5.134183 37 H 3.891813 4.676012 7.063264 3.836994 5.915731 38 H 5.159595 4.537280 6.319979 0.973348 2.547328 39 H 6.418935 4.489454 4.494670 2.348242 3.909391 40 H 6.954107 2.580209 2.608369 5.832392 4.986636 41 H 8.326048 5.190393 2.590281 4.773604 5.423583 42 H 5.677780 2.970148 5.834110 4.872691 2.128585 43 H 2.451420 6.819067 11.090077 6.079148 6.630842 44 H 7.964975 5.998312 6.591668 4.683087 3.127525 45 H 4.424148 8.706174 12.639472 6.988167 8.073414 46 H 4.904786 7.434309 10.098658 3.923805 6.121293 47 H 6.774657 10.869773 14.500043 8.468450 9.801728 48 H 7.116455 9.900791 12.364552 6.202474 8.289214 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050256 2.253771 0.000000 9 N 7.614865 10.960888 13.052466 0.000000 10 C 3.212906 2.969899 4.411982 10.375046 0.000000 11 C 2.488290 4.469060 5.834442 10.046981 1.555570 12 C 3.591451 2.427744 3.601605 10.460625 1.547727 13 C 4.647702 3.294056 4.151087 11.797955 1.531821 14 C 2.992496 5.403140 6.896011 10.063034 2.546810 15 C 1.296341 4.946026 6.476622 8.869424 2.534462 16 C 5.514793 4.082694 4.243475 12.911773 2.561605 17 C 5.450043 3.618982 4.525435 12.160087 2.551318 18 C 1.380655 6.098938 7.853596 6.862626 4.405108 19 C 6.840178 4.972813 4.702803 14.201573 3.854648 20 C 6.787304 4.587845 4.959894 13.510348 3.842455 21 C 6.101920 2.198886 1.322852 12.518998 3.526192 22 C 2.315797 6.493487 7.948818 7.761808 4.760198 23 C 7.360927 5.157946 5.022159 14.445953 4.320771 24 C 2.460633 6.875642 8.792418 5.387740 5.527063 25 C 6.532792 1.321996 1.355529 12.113463 4.072709 26 C 3.739855 8.073571 9.903177 4.831538 6.815539 27 C 2.842067 6.699895 8.797594 4.832293 5.589368 28 C 4.878063 8.966170 10.884430 3.509093 7.921488 29 C 4.226363 7.747379 9.885659 3.508812 6.890433 30 C 5.071045 8.819350 10.875514 2.595989 7.952713 31 C 6.474993 9.978980 12.060903 1.158047 9.282903 32 H 3.328711 4.933698 5.913556 10.941319 2.140811 33 H 3.035550 2.721112 4.204845 9.490035 2.159684 34 H 3.997277 3.302533 3.914455 11.068185 2.200610 35 H 2.751940 5.337227 7.093687 9.272357 2.809935 36 H 4.032509 5.492108 6.787174 11.025435 2.769147 37 H 3.215172 6.409170 7.848759 10.085259 3.494352 38 H 3.798432 2.055018 4.152607 9.742278 1.936750 39 H 5.212526 3.575993 4.907079 11.446038 2.725051 40 H 7.583229 5.776665 5.184926 15.052248 4.715168 41 H 7.523283 5.202277 5.604359 13.909081 4.717950 42 H 6.401563 3.226319 2.155171 13.074813 3.916625 43 H 3.358696 7.324089 8.676455 7.724957 5.770659 44 H 7.265916 2.101911 2.150991 12.362611 4.910848 45 H 4.092495 8.464398 10.136113 5.635981 7.100385 46 H 2.469764 5.934749 8.094351 5.651522 4.806292 47 H 5.842820 9.923042 11.779160 3.488884 8.902551 48 H 4.861653 7.895947 10.097114 3.487790 7.224959 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530145 0.000000 14 C 1.530758 3.902237 3.059866 0.000000 15 C 1.507537 2.889448 3.861675 2.489880 0.000000 16 C 3.167239 3.064972 1.393639 3.840841 4.494067 17 C 3.548585 3.660854 1.395490 3.583348 4.888747 18 C 3.670975 4.425046 5.880441 4.269869 2.216360 19 C 4.441307 4.372698 2.449608 4.854245 5.829409 20 C 4.723094 4.816311 2.436797 4.643024 6.144928 21 C 4.797920 2.527943 3.431186 6.002964 5.393949 22 C 3.914108 4.506128 6.162233 4.777045 2.434727 23 C 5.056846 5.074203 2.788950 5.161960 6.512712 24 C 4.940059 5.572647 7.019696 5.312338 3.585328 25 C 5.598244 3.473856 4.010423 6.515963 6.180186 26 C 6.159291 6.718048 8.317126 6.569308 4.720262 27 C 5.225246 5.824689 7.024815 5.364670 4.127748 28 C 7.354410 7.857615 9.422490 7.643546 5.971440 29 C 6.588627 7.106411 8.299052 6.631703 5.513392 30 C 7.537523 8.025844 9.413644 7.669407 6.301427 31 C 8.921441 9.363816 10.722228 8.981411 7.721564 32 H 1.095001 2.806557 2.643466 2.158924 2.117174 33 H 2.859294 1.092727 3.455213 4.189731 2.642433 34 H 2.721662 1.089878 2.897597 4.203661 3.033412 35 H 2.160560 4.172265 3.510031 1.090488 2.737888 36 H 2.170087 4.239848 2.691077 1.092347 3.443576 37 H 2.162241 4.697343 4.010163 1.092017 2.722418 38 H 3.227527 2.449989 2.685901 3.766340 3.750262 39 H 3.735097 3.917193 2.133568 3.577490 4.908417 40 H 5.159421 5.044436 3.426072 5.645921 6.479875 41 H 5.604072 5.735673 3.423559 5.339430 6.999091 42 H 4.942025 2.860816 3.752169 6.229908 5.528742 43 H 4.948869 5.363840 7.158916 5.825762 3.494292 44 H 6.457713 4.456950 4.797642 7.243140 7.037788 45 H 6.334169 6.888147 8.583647 6.863390 4.839148 46 H 4.580900 5.215648 6.173648 4.623078 3.727994 47 H 8.291595 8.765640 10.410308 8.612322 6.866428 48 H 7.060376 7.543561 8.550331 6.972311 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634362 6.767529 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402169 4.185320 6.869977 4.129271 4.805108 22 C 6.652191 7.247102 1.368375 8.007807 8.521450 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910922 7.745818 1.475049 9.258178 9.116982 25 C 4.534316 4.153504 7.384576 5.130856 4.785871 26 C 9.125827 9.106621 2.508051 10.487307 10.473696 27 C 8.099323 7.516248 2.484396 9.395454 8.888567 28 C 10.321821 10.101032 3.778910 11.674710 11.479467 29 C 9.422818 8.687786 3.763815 10.700592 10.047402 30 C 10.454171 9.913482 4.266662 11.770942 11.286175 31 C 11.808171 11.139189 5.704587 13.109489 12.500508 32 H 2.765964 3.846642 4.315005 3.985915 4.811547 33 H 4.123121 4.471002 3.659841 5.449165 5.722603 34 H 2.942020 4.210126 4.680874 4.229878 5.209934 35 H 4.551456 3.774434 4.071501 5.567610 4.933476 36 H 3.381199 2.958791 5.335362 4.156267 3.803236 37 H 4.574393 4.589651 4.290036 5.532077 5.540543 38 H 3.962676 2.851449 4.917957 5.012588 4.165486 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656485 1.082680 3.413394 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335604 4.693729 7.095093 3.997614 5.204977 43 H 7.567745 8.282183 2.213694 8.914854 9.544955 44 H 5.408561 4.672797 8.125193 5.877512 5.188425 45 H 9.249253 9.498273 2.735439 10.614095 10.840235 46 H 7.330654 6.551167 2.673433 8.581856 7.912484 47 H 11.257839 11.134433 4.655183 12.619670 12.511558 48 H 9.762011 8.771675 4.633878 10.984097 10.096368 21 22 23 24 25 21 C 0.000000 22 C 6.837793 0.000000 23 C 4.756584 8.826135 0.000000 24 C 7.934548 2.536670 9.768391 0.000000 25 C 2.091530 7.702327 5.217810 8.162960 0.000000 26 C 9.018365 3.022556 11.072186 1.401370 9.328372 27 C 8.100301 3.766767 9.714155 1.400860 7.980628 28 C 10.094692 4.404357 12.174968 2.421965 10.202539 29 C 9.281106 4.948095 10.948990 2.422034 8.982063 30 C 10.212488 5.203012 12.118538 2.791752 10.044357 31 C 11.474836 6.616760 13.395562 4.229694 11.163316 32 H 4.769759 4.230483 4.838644 5.697222 5.924844 33 H 3.245717 3.817279 6.102044 4.692536 3.888682 34 H 2.642745 4.444853 5.188093 5.972070 4.134696 35 H 6.321347 4.870029 5.694117 4.863489 6.510876 36 H 5.984538 5.798458 4.302517 6.375355 6.461757 37 H 6.875149 4.677803 5.930653 5.330813 7.535798 38 H 3.770873 5.622299 5.056981 5.623115 3.251007 39 H 4.680528 7.217183 3.372257 7.354255 4.238056 40 H 4.581431 8.524498 2.163060 9.986849 5.829516 41 H 5.641885 9.388825 2.141541 9.781195 5.300099 42 H 1.081185 6.861960 4.882292 8.273746 3.152447 43 H 7.557556 1.079923 9.796754 2.941685 8.488371 44 H 3.135873 8.551679 5.751260 8.775021 1.080506 45 H 9.162931 2.726928 11.317270 2.161999 9.694848 46 H 7.454963 4.031111 8.803352 2.146695 7.218918 47 H 10.969130 5.068155 13.169609 3.406309 11.139293 48 H 9.610298 5.890345 11.100760 3.406712 9.086257 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805511 6.152549 8.075689 7.531567 8.391765 33 H 5.792691 4.971677 6.892133 6.215990 7.073029 34 H 7.002920 6.439688 8.235304 7.760962 8.568214 35 H 6.183881 4.662463 7.124320 5.845819 6.978320 36 H 7.651097 6.349424 8.708751 7.584967 8.678826 37 H 6.461465 5.534617 7.555093 6.775360 7.690715 38 H 6.962016 5.267265 7.824810 6.357218 7.560735 39 H 8.745056 6.945567 9.631537 8.025175 9.310946 40 H 11.157765 10.230836 12.393534 11.562809 12.578041 41 H 11.162451 9.422369 12.094519 10.502162 11.793649 42 H 9.287803 8.600855 10.443747 9.836350 10.691852 43 H 2.916087 4.304254 4.246765 5.302426 5.276893 44 H 9.947148 8.448697 10.720501 9.341181 10.442388 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398658 3.329169 0.000000 34 H 9.946906 2.562141 1.782539 0.000000 35 H 8.226902 3.061649 4.269602 4.699684 0.000000 36 H 9.963397 2.502391 4.747983 4.521848 1.777480 37 H 9.003316 2.488096 4.909163 4.831488 1.774752 38 H 8.741211 4.038718 2.568017 3.507109 3.450677 39 H 10.467937 4.301052 4.513788 4.670732 3.444611 40 H 13.943082 4.520721 6.127513 4.696263 6.453743 41 H 12.943863 5.785747 6.577201 6.217363 5.484677 42 H 12.000896 4.678435 3.636448 2.534655 6.707193 43 H 6.618957 5.166568 4.632178 5.206694 5.932626 44 H 11.473238 6.864985 4.778307 5.186492 7.124826 45 H 4.587349 6.825807 5.997149 7.006920 6.639314 46 H 4.600700 5.592618 4.468136 5.939832 3.822063 47 H 2.674358 8.951056 7.786817 9.075364 8.139047 48 H 2.673183 8.067996 6.701669 8.300855 6.074194 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963809 4.801228 0.000000 39 H 3.095559 4.632679 2.389880 0.000000 40 H 4.975506 6.200933 5.988350 4.955792 0.000000 41 H 4.460485 6.230145 4.724752 2.501792 4.297665 42 H 6.205247 6.991495 4.582172 5.346258 4.212548 43 H 6.842708 5.654936 6.600629 8.272142 9.365410 44 H 7.148536 8.296900 3.768053 4.598919 6.604826 45 H 7.950841 6.661201 7.482072 9.248867 11.196738 46 H 5.533333 4.945286 4.346001 5.923685 9.468864 47 H 9.689034 8.460622 8.859067 10.691139 13.301376 48 H 7.840449 7.199081 6.449735 8.003802 11.902864 41 42 43 44 45 41 H 0.000000 42 H 6.127912 0.000000 43 H 10.431206 7.513205 0.000000 44 H 5.502935 4.168881 9.341034 0.000000 45 H 11.600608 9.310617 2.267044 10.392929 0.000000 46 H 8.400494 8.022853 4.774081 7.655372 4.295411 47 H 13.147651 11.271398 4.702729 11.667753 2.461252 48 H 10.446543 10.256041 6.322303 9.330878 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6608728915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1623 869. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2356 2249. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000000832 -0.000003398 -0.000002078 2 9 0.000000573 -0.000002440 -0.000000193 3 9 -0.000000374 0.000001267 0.000000605 4 8 -0.000000281 0.000001531 0.000000591 5 7 0.000000025 -0.000001240 0.000003031 6 7 0.000000179 -0.000000269 -0.000001560 7 7 -0.000000127 0.000000477 0.000004066 8 7 -0.000000040 -0.000001225 0.000005327 9 7 -0.000000569 0.000002708 -0.000001077 10 6 -0.000000148 0.000000082 0.000000325 11 6 0.000000293 -0.000000410 -0.000001521 12 6 0.000000164 -0.000001441 0.000001423 13 6 -0.000000064 0.000000328 0.000000361 14 6 -0.000000040 0.000001065 -0.000002678 15 6 0.000000292 -0.000000935 -0.000001575 16 6 0.000000165 -0.000000858 0.000000225 17 6 -0.000000394 0.000001895 0.000000645 18 6 0.000000398 -0.000001276 -0.000001654 19 6 0.000000049 -0.000000601 0.000000158 20 6 -0.000000585 0.000002236 0.000000714 21 6 0.000000113 -0.000001979 0.000003919 22 6 0.000000595 -0.000002504 -0.000001952 23 6 -0.000000098 0.000000998 0.000000639 24 6 0.000000145 -0.000000336 -0.000001587 25 6 -0.000000360 -0.000000152 0.000005100 26 6 0.000000386 -0.000001104 -0.000002040 27 6 -0.000000148 0.000001358 -0.000001055 28 6 0.000000171 -0.000000322 -0.000002018 29 6 -0.000000319 0.000002120 -0.000000915 30 6 -0.000000212 0.000001235 -0.000001277 31 6 -0.000000358 0.000002127 -0.000001198 32 1 0.000000360 -0.000001471 -0.000001856 33 1 0.000000200 -0.000001423 0.000001581 34 1 0.000000457 -0.000002582 0.000001056 35 1 -0.000000272 0.000001987 -0.000002400 36 1 -0.000000182 0.000001493 -0.000002717 37 1 0.000000090 0.000000649 -0.000004030 38 1 -0.000000416 0.000001546 0.000001903 39 1 -0.000000674 0.000002925 0.000000821 40 1 0.000000338 -0.000001600 0.000000079 41 1 -0.000000753 0.000003493 0.000000990 42 1 0.000000388 -0.000003179 0.000003484 43 1 0.000000882 -0.000003717 -0.000002061 44 1 -0.000000619 0.000001035 0.000006240 45 1 0.000000637 -0.000002426 -0.000002372 46 1 -0.000000347 0.000001963 -0.000000782 47 1 0.000000318 -0.000001004 -0.000002163 48 1 -0.000000670 0.000003376 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000062 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= -7.28D-12 DEPred=-1.16D-12 R= 6.29D+00 Trust test= 6.29D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00091 0.00262 0.00323 0.00465 0.00577 Eigenvalues --- 0.00841 0.00947 0.01269 0.01471 0.01504 Eigenvalues --- 0.01600 0.01832 0.01944 0.02090 0.02106 Eigenvalues --- 0.02149 0.02153 0.02187 0.02190 0.02193 Eigenvalues --- 0.02202 0.02208 0.02217 0.02237 0.02239 Eigenvalues --- 0.02273 0.02280 0.02283 0.02310 0.02472 Eigenvalues --- 0.02503 0.02621 0.02736 0.02869 0.04079 Eigenvalues --- 0.04881 0.05148 0.05353 0.05637 0.05701 Eigenvalues --- 0.05734 0.05833 0.06714 0.07018 0.07074 Eigenvalues --- 0.07810 0.08446 0.08772 0.09239 0.12224 Eigenvalues --- 0.14004 0.14967 0.15432 0.15960 0.15993 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16012 Eigenvalues --- 0.16035 0.16047 0.16102 0.16290 0.17291 Eigenvalues --- 0.17684 0.19730 0.20454 0.20963 0.22088 Eigenvalues --- 0.22469 0.22766 0.23090 0.23743 0.24087 Eigenvalues --- 0.24215 0.24577 0.24922 0.24999 0.25175 Eigenvalues --- 0.25516 0.25974 0.26280 0.27012 0.27913 Eigenvalues --- 0.28377 0.29106 0.29914 0.31331 0.31613 Eigenvalues --- 0.32646 0.33809 0.34108 0.34150 0.34551 Eigenvalues --- 0.34575 0.34647 0.34934 0.34988 0.35207 Eigenvalues --- 0.35471 0.35490 0.35533 0.35618 0.35669 Eigenvalues --- 0.35700 0.35802 0.35929 0.36212 0.36471 Eigenvalues --- 0.37172 0.40145 0.41043 0.42079 0.42505 Eigenvalues --- 0.42920 0.43422 0.44362 0.45957 0.46091 Eigenvalues --- 0.46532 0.46798 0.47298 0.47508 0.47654 Eigenvalues --- 0.48055 0.49136 0.49733 0.50340 0.52307 Eigenvalues --- 0.52909 0.53362 0.55183 0.56567 0.60484 Eigenvalues --- 0.63550 0.66013 1.30213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-6.13028598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70758 0.29242 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 -0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 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0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000118 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.430502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757914 -1.550559 2.613069 2 9 0 -3.555511 -0.924506 1.740367 3 9 0 -6.938727 -0.986764 -1.491353 4 8 0 -0.783478 0.306952 -1.221729 5 7 0 -2.203952 2.004664 0.784574 6 7 0 1.569246 -1.036890 0.238652 7 7 0 -1.994792 2.742647 -0.325196 8 7 0 -3.829943 3.466244 0.764810 9 7 0 8.696937 0.780154 -1.731257 10 6 0 -1.506683 -0.179435 -0.116622 11 6 0 -0.867544 -1.537783 0.291041 12 6 0 -1.387877 0.834095 1.047036 13 6 0 -2.976265 -0.397492 -0.489793 14 6 0 -0.783495 -2.491099 -0.903674 15 6 0 0.498768 -1.349434 0.899630 16 6 0 -3.934637 -0.764448 0.453125 17 6 0 -3.420272 -0.237455 -1.803048 18 6 0 2.669164 -0.932603 1.066609 19 6 0 -5.270053 -0.968574 0.152842 20 6 0 -4.752023 -0.433256 -2.158141 21 6 0 -3.306822 2.438539 1.412963 22 6 0 2.416287 -1.173648 2.389636 23 6 0 -5.651802 -0.795547 -1.168978 24 6 0 3.973956 -0.574160 0.479407 25 6 0 -2.993655 3.608025 -0.292536 26 6 0 5.158127 -0.666348 1.223099 27 6 0 4.034362 -0.132096 -0.848501 28 6 0 6.375396 -0.316879 0.660542 29 6 0 5.247182 0.218382 -1.422440 30 6 0 6.421058 0.127660 -0.666462 31 6 0 7.681727 0.489075 -1.256183 32 1 0 -1.519432 -1.969350 1.057735 33 1 0 -0.343570 1.144354 1.131972 34 1 0 -1.718989 0.407360 1.993659 35 1 0 -0.125219 -2.073247 -1.666062 36 1 0 -1.773570 -2.651007 -1.336573 37 1 0 -0.383518 -3.455321 -0.583060 38 1 0 -1.026594 1.241793 -1.341623 39 1 0 -2.695058 0.039507 -2.559109 40 1 0 -5.980301 -1.249152 0.920318 41 1 0 -5.093583 -0.310036 -3.178671 42 1 0 -3.674905 1.985462 2.323017 43 1 0 3.095591 -1.143313 3.228599 44 1 0 -3.115195 4.364809 -1.054112 45 1 0 5.135382 -1.024810 2.246395 46 1 0 3.117518 -0.064935 -1.422041 47 1 0 7.289588 -0.391418 1.238441 48 1 0 5.290860 0.562662 -2.449600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445131 0.000000 3 F 8.740849 4.679108 0.000000 4 O 4.531216 4.239655 6.295514 0.000000 5 N 4.975506 3.364564 6.045378 2.987511 0.000000 6 N 2.561245 5.341434 8.682225 3.077975 4.877100 7 N 5.885781 4.488921 6.301660 2.864204 1.349058 8 N 7.045056 4.506186 5.880824 4.817511 2.186425 9 N 9.345237 12.848366 15.737012 9.505882 11.254252 10 C 3.802578 2.863780 5.661163 1.407430 2.463458 11 C 2.834448 3.114775 6.351363 2.387172 3.818179 12 C 3.569798 2.876112 6.369528 2.406340 1.450895 13 C 4.990131 2.363659 4.129343 2.416669 2.826807 14 C 3.953232 4.138749 6.363590 2.816070 5.007970 15 C 1.744558 4.162281 7.820784 2.981264 4.309049 16 C 5.225263 1.351425 3.585384 3.725968 3.282242 17 C 6.219613 3.611942 3.610837 2.754451 3.633501 18 C 2.535012 6.261038 9.942720 4.323624 5.696871 19 C 6.536652 2.337056 2.342687 4.862691 4.317431 20 C 7.373752 4.107473 2.352159 4.144168 4.593005 21 C 5.820244 3.388084 5.775681 4.225225 1.341433 22 C 1.715279 6.012153 10.129822 5.047041 5.833051 23 C 7.480534 3.588225 1.340398 4.991881 4.852342 24 C 3.981055 7.642358 11.096883 5.128684 6.701493 25 C 7.009123 4.999222 6.173560 4.079873 2.086759 26 C 4.698480 8.732795 12.401806 6.498243 7.843903 27 C 4.972888 8.058308 11.025081 4.852179 6.793323 28 C 6.073749 10.007904 13.503528 7.428431 8.888765 29 C 6.290311 9.423214 12.245551 6.034649 7.973777 30 C 6.755956 10.316580 13.431540 7.228126 8.945359 31 C 8.189652 11.715505 14.696635 8.467234 10.207269 32 H 2.789401 2.388159 6.068945 3.304412 4.041778 33 H 3.266416 3.868707 7.410776 2.536664 2.078904 34 H 3.217478 2.282726 6.429196 3.350222 2.061179 35 H 4.400465 4.968931 6.901802 2.509200 5.191927 36 H 4.818617 3.952680 5.428859 3.121377 5.134176 37 H 3.891815 4.675990 7.063253 3.837000 5.915729 38 H 5.159583 4.537283 6.319984 0.973348 2.547324 39 H 6.418938 4.489454 4.494670 2.348245 3.909379 40 H 6.954121 2.580210 2.608369 5.832392 4.986638 41 H 8.326054 5.190393 2.590282 4.773605 5.423571 42 H 5.677804 2.970126 5.834045 4.872675 2.128585 43 H 2.451420 6.819081 11.090086 6.079133 6.630850 44 H 7.964972 5.998320 6.591654 4.683076 3.127526 45 H 4.424147 8.706190 12.639474 6.988159 8.073441 46 H 4.904786 7.434313 10.098646 3.923798 6.121310 47 H 6.774656 10.869788 14.500040 8.468444 9.801760 48 H 7.116454 9.900797 12.364536 6.202470 8.289237 6 7 8 9 10 6 N 0.000000 7 N 5.225437 0.000000 8 N 7.050269 2.253771 0.000000 9 N 7.614864 10.960906 13.052515 0.000000 10 C 3.212909 2.969902 4.411965 10.375052 0.000000 11 C 2.488290 4.469062 5.834428 10.046980 1.555570 12 C 3.591468 2.427744 3.601603 10.460654 1.547727 13 C 4.647701 3.294064 4.151055 11.797954 1.531821 14 C 2.992494 5.403145 6.895986 10.063029 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534462 16 C 5.514794 4.082707 4.243450 12.911776 2.561604 17 C 5.450039 3.618985 4.525386 12.160075 2.551318 18 C 1.380655 6.098940 7.853619 6.862625 4.405110 19 C 6.840178 4.972827 4.702769 14.201573 3.854647 20 C 6.787299 4.587850 4.959836 13.510334 3.842455 21 C 6.101938 2.198886 1.322851 12.519049 3.526176 22 C 2.315796 6.493481 7.948839 7.761808 4.760197 23 C 7.360924 5.157956 5.022108 14.445944 4.320771 24 C 2.460633 6.875649 8.792449 5.387740 5.527067 25 C 6.532799 1.321996 1.355529 12.113493 4.072700 26 C 3.739854 8.073581 9.903219 4.831538 6.815543 27 C 2.842068 6.699903 8.797620 4.832293 5.589371 28 C 4.878062 8.966182 10.884477 3.509093 7.921492 29 C 4.226363 7.747390 9.885690 3.508812 6.890437 30 C 5.071044 8.819363 10.875556 2.595989 7.952717 31 C 6.474992 9.978995 12.060949 1.158047 9.282908 32 H 3.328710 4.933699 5.913539 10.941318 2.140811 33 H 3.035574 2.721106 4.204852 9.490072 2.159684 34 H 3.997299 3.302533 3.914457 11.068220 2.200611 35 H 2.751941 5.337233 7.093665 9.272355 2.809934 36 H 4.032509 5.492115 6.787138 11.025432 2.769147 37 H 3.215168 6.409174 7.848737 10.085249 3.494352 38 H 3.798427 2.055017 4.152591 9.742278 1.936751 39 H 5.212522 3.575990 4.907028 11.446023 2.725053 40 H 7.583230 5.776681 5.184900 15.052250 4.715167 41 H 7.523277 5.202278 5.604296 13.909060 4.717950 42 H 6.401586 3.226319 2.155171 13.074875 3.916605 43 H 3.358696 7.324080 8.676479 7.724957 5.770658 44 H 7.265919 2.101911 2.150991 12.362634 4.910840 45 H 4.092493 8.464407 10.136158 5.635981 7.100389 46 H 2.469766 5.934754 8.094366 5.651522 4.806295 47 H 5.842818 9.923056 11.779212 3.488884 8.902556 48 H 4.861653 7.895958 10.097142 3.487790 7.224963 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902238 3.059857 0.000000 15 C 1.507536 2.889456 3.861676 2.489880 0.000000 16 C 3.167235 3.064973 1.393638 3.840823 4.494069 17 C 3.548589 3.660851 1.395491 3.583347 4.888747 18 C 3.670975 4.425064 5.880442 4.269869 2.216360 19 C 4.441304 4.372698 2.449608 4.854226 5.829412 20 C 4.723097 4.816307 2.436798 4.643019 6.144929 21 C 4.797908 2.527942 3.431155 6.002942 5.393956 22 C 3.914108 4.506136 6.162234 4.777046 2.434727 23 C 5.056846 5.074200 2.788950 5.161947 6.512714 24 C 4.940059 5.572669 7.019696 5.312336 3.585327 25 C 5.598236 3.473854 4.010409 6.515950 6.180185 26 C 6.159289 6.718072 8.317127 6.569303 4.720261 27 C 5.225247 5.824711 7.024813 5.364670 4.127748 28 C 7.354408 7.857641 9.422490 7.643541 5.971439 29 C 6.588628 7.106436 8.299049 6.631702 5.513392 30 C 7.537522 8.025871 9.413643 7.669404 6.301426 31 C 8.921440 9.363844 10.722227 8.981407 7.721564 32 H 1.095001 2.806550 2.643471 2.158924 2.117174 33 H 2.859296 1.092727 3.455212 4.189738 2.642441 34 H 2.721663 1.089878 2.897596 4.203659 3.033426 35 H 2.160561 4.172271 3.510018 1.090488 2.737890 36 H 2.170087 4.239845 2.691066 1.092347 3.443576 37 H 2.162241 4.697344 4.010156 1.092017 2.722418 38 H 3.227527 2.449987 2.685905 3.766348 3.750254 39 H 3.735105 3.917190 2.133568 3.577500 4.908417 40 H 5.159416 5.044436 3.426072 5.645899 6.479878 41 H 5.604076 5.735669 3.423559 5.339429 6.999091 42 H 4.942009 2.860816 3.752128 6.229877 5.528752 43 H 4.948868 5.363846 7.158919 5.825763 3.494291 44 H 6.457706 4.456949 4.797632 7.243129 7.037785 45 H 6.334167 6.888170 8.583650 6.863383 4.839147 46 H 4.580901 5.215667 6.173643 4.623081 3.727995 47 H 8.291594 8.765667 10.410310 8.612315 6.866427 48 H 7.060377 7.543585 8.550327 6.972311 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634368 6.767525 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756177 1.392117 8.106934 2.428078 0.000000 21 C 3.402142 4.185277 6.870005 4.129237 4.805059 22 C 6.652199 7.247101 1.368375 8.007816 8.521450 23 C 2.362380 2.386051 8.617141 1.386679 1.385388 24 C 7.910926 7.745811 1.475049 9.258181 9.116975 25 C 4.534311 4.153477 7.384585 5.130848 4.785843 26 C 9.125834 9.106616 2.508050 10.487312 10.473690 27 C 8.099324 7.516238 2.484395 9.395452 8.888556 28 C 10.321828 10.101025 3.778910 11.674714 11.479459 29 C 9.422818 8.687774 3.763815 10.700589 10.047388 30 C 10.454174 9.913472 4.266661 11.770942 11.286164 31 C 11.808174 11.139179 5.704587 13.109489 12.500495 32 H 2.765964 3.846652 4.315005 3.985918 4.811558 33 H 4.123121 4.471000 3.659862 5.449165 5.722600 34 H 2.942019 4.210123 4.680899 4.229876 5.209930 35 H 4.551437 3.774424 4.071503 5.567588 4.933460 36 H 3.381173 2.958793 5.335362 4.156240 3.803232 37 H 4.574377 4.589653 4.290033 5.532060 5.540542 38 H 3.962681 2.851453 4.917948 5.012593 4.165491 39 H 3.355063 1.083638 6.547191 3.873177 2.148345 40 H 2.153590 3.872209 8.656492 1.082680 3.413394 41 H 3.839217 2.167389 8.869624 3.400558 1.083203 42 H 3.335560 4.693677 7.095130 3.997559 5.204916 43 H 7.567754 8.282181 2.213694 8.914865 9.544957 44 H 5.408560 4.672774 8.125198 5.877510 5.188401 45 H 9.249262 9.498270 2.735439 10.614103 10.840233 46 H 7.330652 6.551155 2.673433 8.581851 7.912470 47 H 11.257846 11.134427 4.655182 12.619675 12.511551 48 H 9.762010 8.771661 4.633878 10.984091 10.096351 21 22 23 24 25 21 C 0.000000 22 C 6.837818 0.000000 23 C 4.756539 8.826140 0.000000 24 C 7.934583 2.536670 9.768389 0.000000 25 C 2.091530 7.702331 5.217791 8.162976 0.000000 26 C 9.018410 3.022557 11.072186 1.401369 9.328395 27 C 8.100331 3.766766 9.714147 1.400860 7.980641 28 C 10.094742 4.404357 12.174965 2.421965 10.202566 29 C 9.281142 4.948094 10.948980 2.422034 8.982080 30 C 10.212533 5.203012 12.118531 2.791751 10.044381 31 C 11.474884 6.616759 13.395554 4.229693 11.163344 32 H 4.769741 4.230482 4.838651 5.697222 5.924836 33 H 3.245726 3.817284 6.102042 4.692564 3.888682 34 H 2.642747 4.444872 5.188090 5.972099 4.134697 35 H 6.321329 4.870032 5.694097 4.863490 6.510864 36 H 5.984504 5.798458 4.302500 6.375354 6.461741 37 H 6.875130 4.677805 5.930643 5.330807 7.535787 38 H 3.770860 5.622284 5.056986 5.623108 3.250995 39 H 4.680488 7.217178 3.372257 7.354245 4.238023 40 H 4.581403 8.524510 2.163060 9.986854 5.829514 41 H 5.641834 9.388824 2.141541 9.781184 5.300064 42 H 1.081185 6.861998 4.882229 8.273792 3.152448 43 H 7.557585 1.079923 9.796760 2.941686 8.488375 44 H 3.135873 8.551678 5.751247 8.775031 1.080506 45 H 9.162980 2.726930 11.317273 2.161999 9.694873 46 H 7.454983 4.031110 8.803341 2.146696 7.218923 47 H 10.969185 5.068155 13.169608 3.406309 11.139323 48 H 9.610330 5.890344 11.100747 3.406712 9.086273 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407681 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805509 6.152550 8.075688 7.531568 8.391764 33 H 5.792720 4.971708 6.892165 6.216024 7.073063 34 H 7.002952 6.439716 8.235338 7.760992 8.568247 35 H 6.183879 4.662466 7.124318 5.845819 6.978319 36 H 7.651093 6.349426 8.708747 7.584967 8.678823 37 H 6.461455 5.534614 7.555083 6.775355 7.690706 38 H 6.962009 5.267259 7.824805 6.357214 7.560732 39 H 8.745047 6.945554 9.631527 8.025161 9.310933 40 H 11.157774 10.230836 12.393541 11.562809 12.578044 41 H 11.162441 9.422353 12.094506 10.502143 11.793631 42 H 9.287861 8.600893 10.443808 9.836394 10.691907 43 H 2.916090 4.304253 4.246767 5.302425 5.276893 44 H 9.947165 8.448704 10.720520 9.341193 10.442406 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398694 3.329161 0.000000 34 H 9.946940 2.562133 1.782539 0.000000 35 H 8.226901 3.061650 4.269616 4.699689 0.000000 36 H 9.963394 2.502390 4.747987 4.521839 1.777479 37 H 9.003307 2.488096 4.909169 4.831488 1.774751 38 H 8.741209 4.038719 2.568013 3.507107 3.450685 39 H 10.467923 4.301066 4.513786 4.670731 3.444610 40 H 13.943084 4.520721 6.127512 4.696261 6.453719 41 H 12.943844 5.785760 6.577197 6.217358 5.484664 42 H 12.000955 4.678411 3.636460 2.534657 6.707170 43 H 6.618957 5.166568 4.632180 5.206712 5.932630 44 H 11.473259 6.864978 4.778305 5.186493 7.124816 45 H 4.587349 6.825805 5.997176 7.006953 6.639311 46 H 4.600700 5.592620 4.468164 5.939855 3.822068 47 H 2.674357 8.951053 7.786849 9.075399 8.139044 48 H 2.673183 8.067996 6.701703 8.300883 6.074196 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963822 4.801234 0.000000 39 H 3.095577 4.632690 2.389882 0.000000 40 H 4.975474 6.200912 5.988355 4.955792 0.000000 41 H 4.460488 6.230147 4.724756 2.501791 4.297665 42 H 6.205200 6.991468 4.582158 5.346212 4.212498 43 H 6.842709 5.654938 6.600611 8.272137 9.365425 44 H 7.148525 8.296890 3.768043 4.598887 6.604829 45 H 7.950836 6.661189 7.482066 9.248861 11.196750 46 H 5.533337 4.945287 4.345995 5.923671 9.468861 47 H 9.689028 8.460610 8.859062 10.691129 13.301386 48 H 7.840451 7.199078 6.449733 8.003785 11.902860 41 42 43 44 45 41 H 0.000000 42 H 6.127849 0.000000 43 H 10.431205 7.513250 0.000000 44 H 5.502904 4.168881 9.341032 0.000000 45 H 11.600602 9.310679 2.267049 10.392947 0.000000 46 H 8.400477 8.022879 4.774079 7.655372 4.295411 47 H 13.147639 11.271466 4.702731 11.667776 2.461252 48 H 10.446521 10.256079 6.322302 9.330888 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6613910669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3334. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3334. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1362 251. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000551 -0.000002958 -0.000002051 2 9 0.000000425 -0.000002397 -0.000000074 3 9 -0.000000234 0.000001289 0.000000677 4 8 -0.000000406 0.000001276 0.000000652 5 7 -0.000000106 -0.000001084 0.000003169 6 7 0.000000152 -0.000000194 -0.000001465 7 7 -0.000000283 -0.000000098 0.000003517 8 7 0.000000062 -0.000001291 0.000005212 9 7 -0.000000349 0.000002833 -0.000001164 10 6 0.000000349 -0.000000085 0.000000301 11 6 0.000000105 -0.000000492 -0.000001552 12 6 0.000000229 -0.000001316 0.000001481 13 6 -0.000000143 0.000000426 0.000000148 14 6 -0.000000047 0.000000912 -0.000002881 15 6 0.000000398 -0.000001154 -0.000001603 16 6 0.000000050 -0.000000973 0.000000348 17 6 -0.000000542 0.000001956 0.000000566 18 6 0.000000009 -0.000000932 -0.000001956 19 6 0.000000108 -0.000000583 0.000000241 20 6 -0.000000539 0.000002227 0.000000874 21 6 0.000000226 -0.000001939 0.000004027 22 6 0.000000900 -0.000003018 -0.000001712 23 6 -0.000000226 0.000001019 0.000000316 24 6 0.000000263 -0.000000316 -0.000001555 25 6 -0.000000530 0.000000399 0.000005701 26 6 0.000000492 -0.000001129 -0.000001918 27 6 -0.000000276 0.000001341 -0.000001244 28 6 0.000000126 -0.000000344 -0.000001880 29 6 -0.000000147 0.000002082 -0.000000737 30 6 0.000000106 0.000001428 -0.000001619 31 6 -0.000000885 0.000001894 -0.000000975 32 1 0.000000457 -0.000001429 -0.000001977 33 1 0.000000195 -0.000001415 0.000001630 34 1 0.000000439 -0.000002602 0.000001011 35 1 -0.000000256 0.000002032 -0.000002366 36 1 -0.000000092 0.000001476 -0.000002673 37 1 0.000000114 0.000000706 -0.000004022 38 1 -0.000000445 0.000001557 0.000001894 39 1 -0.000000557 0.000002883 0.000000885 40 1 0.000000328 -0.000001591 0.000000096 41 1 -0.000000770 0.000003465 0.000001025 42 1 0.000000440 -0.000003062 0.000003412 43 1 0.000000963 -0.000003744 -0.000002069 44 1 -0.000000546 0.000000990 0.000006188 45 1 0.000000605 -0.000002368 -0.000002465 46 1 -0.000000344 0.000001938 -0.000000710 47 1 0.000000324 -0.000000975 -0.000002188 48 1 -0.000000691 0.000003362 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 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 0.000000567 RMS 0.000000100 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= -1.82D-11 DEPred=-1.43D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00094 0.00257 0.00412 0.00463 0.00579 Eigenvalues --- 0.00825 0.00954 0.01290 0.01476 0.01502 Eigenvalues --- 0.01594 0.01834 0.01935 0.02090 0.02107 Eigenvalues --- 0.02148 0.02153 0.02184 0.02188 0.02194 Eigenvalues --- 0.02202 0.02209 0.02217 0.02234 0.02239 Eigenvalues --- 0.02273 0.02281 0.02285 0.02309 0.02454 Eigenvalues --- 0.02504 0.02635 0.02725 0.02846 0.04074 Eigenvalues --- 0.04878 0.05095 0.05365 0.05638 0.05700 Eigenvalues --- 0.05733 0.05830 0.06713 0.06945 0.07029 Eigenvalues --- 0.07798 0.08472 0.08733 0.09232 0.12160 Eigenvalues --- 0.13947 0.14976 0.15338 0.15964 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16012 Eigenvalues --- 0.16041 0.16045 0.16100 0.16298 0.17267 Eigenvalues --- 0.17742 0.19898 0.20492 0.20714 0.22094 Eigenvalues --- 0.22431 0.22760 0.23022 0.23719 0.24099 Eigenvalues --- 0.24212 0.24606 0.24929 0.25000 0.25142 Eigenvalues --- 0.25547 0.25974 0.26303 0.27057 0.27944 Eigenvalues --- 0.28431 0.29151 0.30043 0.31166 0.31665 Eigenvalues --- 0.32604 0.33721 0.34113 0.34146 0.34561 Eigenvalues --- 0.34573 0.34648 0.34949 0.34968 0.35219 Eigenvalues --- 0.35471 0.35490 0.35539 0.35624 0.35673 Eigenvalues --- 0.35704 0.35811 0.35924 0.36228 0.36481 Eigenvalues --- 0.37342 0.40106 0.41150 0.42084 0.42473 Eigenvalues --- 0.42916 0.43430 0.44354 0.46021 0.46092 Eigenvalues --- 0.46499 0.46775 0.47304 0.47492 0.47656 Eigenvalues --- 0.48076 0.49316 0.49805 0.50419 0.52351 Eigenvalues --- 0.52913 0.53357 0.55183 0.56551 0.60360 Eigenvalues --- 0.63414 0.66055 1.30092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.55582946D-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= 9.44971104D-04 Skip linear search -- no minimum in search direction. 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 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 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0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000155 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.415464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757902 -1.550588 2.613057 2 9 0 -3.555503 -0.924478 1.740378 3 9 0 -6.938747 -0.986755 -1.491313 4 8 0 -0.783488 0.306923 -1.221760 5 7 0 -2.203926 2.004662 0.784550 6 7 0 1.569239 -1.036900 0.238645 7 7 0 -1.994789 2.742627 -0.325236 8 7 0 -3.829884 3.466280 0.764828 9 7 0 8.696926 0.780211 -1.731218 10 6 0 -1.506684 -0.179450 -0.116641 11 6 0 -0.867550 -1.537800 0.291024 12 6 0 -1.387857 0.834088 1.047008 13 6 0 -2.976271 -0.397501 -0.489795 14 6 0 -0.783496 -2.491115 -0.903692 15 6 0 0.498761 -1.349453 0.899619 16 6 0 -3.934639 -0.764435 0.453136 17 6 0 -3.420289 -0.237480 -1.803049 18 6 0 2.669155 -0.932616 1.066606 19 6 0 -5.270059 -0.968554 0.152868 20 6 0 -4.752045 -0.433275 -2.158127 21 6 0 -3.306763 2.438570 1.412974 22 6 0 2.416275 -1.173674 2.389630 23 6 0 -5.651818 -0.795544 -1.168952 24 6 0 3.973947 -0.574161 0.479412 25 6 0 -2.993630 3.608030 -0.292549 26 6 0 5.158117 -0.666357 1.223105 27 6 0 4.034354 -0.132074 -0.848488 28 6 0 6.375386 -0.316874 0.660557 29 6 0 5.247174 0.218417 -1.422418 30 6 0 6.421049 0.127688 -0.666440 31 6 0 7.681717 0.489119 -1.256151 32 1 0 -1.519441 -1.969366 1.057715 33 1 0 -0.343546 1.144339 1.131928 34 1 0 -1.718960 0.407361 1.993638 35 1 0 -0.125211 -2.073265 -1.666073 36 1 0 -1.773569 -2.651017 -1.336599 37 1 0 -0.383526 -3.455340 -0.583074 38 1 0 -1.026604 1.241763 -1.341662 39 1 0 -2.695078 0.039465 -2.559119 40 1 0 -5.980303 -1.249115 0.920354 41 1 0 -5.093612 -0.310068 -3.178657 42 1 0 -3.674823 1.985513 2.323047 43 1 0 3.095578 -1.143343 3.228595 44 1 0 -3.115179 4.364807 -1.054131 45 1 0 5.135370 -1.024837 2.246395 46 1 0 3.117511 -0.064907 -1.422029 47 1 0 7.289577 -0.391419 1.238455 48 1 0 5.290853 0.562716 -2.449573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445115 0.000000 3 F 8.740834 4.679107 0.000000 4 O 4.531231 4.239656 6.295512 0.000000 5 N 4.975506 3.364555 6.045383 2.987514 0.000000 6 N 2.561245 5.341426 8.682229 3.077982 4.877078 7 N 5.885794 4.488903 6.301646 2.864203 1.349057 8 N 7.045047 4.506189 5.880878 4.817530 2.186425 9 N 9.345236 12.848345 15.737026 9.505882 11.254197 10 C 3.802581 2.863782 5.661164 1.407430 2.463461 11 C 2.834448 3.114785 6.351363 2.387171 3.818181 12 C 3.569800 2.876110 6.369531 2.406340 1.450895 13 C 4.990126 2.363660 4.129343 2.416668 2.826811 14 C 3.953229 4.138778 6.363608 2.816058 5.007973 15 C 1.744557 4.162275 7.820782 2.981274 4.309042 16 C 5.225250 1.351425 3.585384 3.725968 3.282240 17 C 6.219608 3.611942 3.610836 2.754449 3.633512 18 C 2.535012 6.261023 9.942719 4.323635 5.696848 19 C 6.536636 2.337056 2.342687 4.862690 4.317430 20 C 7.373744 4.107473 2.352158 4.144167 4.593016 21 C 5.820230 3.388091 5.775729 4.225241 1.341433 22 C 1.715280 6.012135 10.129813 5.047058 5.833041 23 C 7.480521 3.588225 1.340397 4.991879 4.852348 24 C 3.981054 7.642342 11.096887 5.128693 6.701459 25 C 7.009128 4.999212 6.173576 4.079886 2.086759 26 C 4.698480 8.732776 12.401808 6.498255 7.843873 27 C 4.972888 8.058292 11.025092 4.852180 6.793276 28 C 6.073749 10.007885 13.503533 7.428440 8.888729 29 C 6.290310 9.423196 12.245565 6.034649 7.973724 30 C 6.755956 10.316561 13.431551 7.228130 8.945312 31 C 8.189651 11.715484 14.696648 8.467235 10.207216 32 H 2.789401 2.388173 6.068933 3.304410 4.041786 33 H 3.266429 3.868706 7.410778 2.536663 2.078904 34 H 3.217466 2.282724 6.429201 3.350221 2.061178 35 H 4.400459 4.968956 6.901834 2.509191 5.191926 36 H 4.818617 3.952722 5.428883 3.121355 5.134182 37 H 3.891811 4.676016 7.063266 3.836992 5.915731 38 H 5.159601 4.537279 6.319978 0.973348 2.547328 39 H 6.418936 4.489454 4.494671 2.348241 3.909393 40 H 6.954102 2.580210 2.608368 5.832392 4.986635 41 H 8.326047 5.190393 2.590282 4.773603 5.423585 42 H 5.677778 2.970150 5.834117 4.872693 2.128585 43 H 2.451421 6.819060 11.090074 6.079152 6.630840 44 H 7.964981 5.998308 6.591662 4.683087 3.127525 45 H 4.424147 8.706171 12.639470 6.988173 8.073421 46 H 4.904785 7.434299 10.098660 3.923794 6.121257 47 H 6.774657 10.869768 14.500044 8.468455 9.801726 48 H 7.116454 9.900780 12.364555 6.202465 8.289178 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050250 2.253771 0.000000 9 N 7.614865 10.960868 13.052439 0.000000 10 C 3.212904 2.969898 4.411983 10.375040 0.000000 11 C 2.488290 4.469060 5.834443 10.046981 1.555570 12 C 3.591443 2.427744 3.601605 10.460607 1.547727 13 C 4.647701 3.294053 4.151088 11.797952 1.531822 14 C 2.992497 5.403137 6.896013 10.063040 2.546810 15 C 1.296341 4.946027 6.476621 8.869424 2.534462 16 C 5.514791 4.082690 4.243474 12.911768 2.561605 17 C 5.450044 3.618980 4.525439 12.160088 2.551318 18 C 1.380655 6.098935 7.853589 6.862625 4.405106 19 C 6.840177 4.972809 4.702802 14.201571 3.854648 20 C 6.787305 4.587842 4.959897 13.510352 3.842455 21 C 6.101913 2.198886 1.322852 12.518971 3.526193 22 C 2.315797 6.493489 7.948815 7.761806 4.760198 23 C 7.360927 5.157942 5.022160 14.445954 4.320771 24 C 2.460633 6.875635 8.792406 5.387739 5.527060 25 C 6.532788 1.321996 1.355529 12.113440 4.072709 26 C 3.739854 8.073574 9.903174 4.831537 6.815539 27 C 2.842069 6.699871 8.797566 4.832293 5.589360 28 C 4.878062 8.966168 10.884422 3.509092 7.921486 29 C 4.226365 7.747353 9.885628 3.508811 6.890425 30 C 5.071045 8.819335 10.875493 2.595988 7.952708 31 C 6.474993 9.978961 12.060878 1.158047 9.282897 32 H 3.328711 4.933699 5.913558 10.941320 2.140811 33 H 3.035540 2.721113 4.204845 9.490012 2.159683 34 H 3.997267 3.302533 3.914455 11.068163 2.200611 35 H 2.751939 5.337226 7.093690 9.272361 2.809936 36 H 4.032510 5.492102 6.787175 11.025439 2.769145 37 H 3.215178 6.409168 7.848760 10.085273 3.494352 38 H 3.798431 2.055017 4.152608 9.742269 1.936750 39 H 5.212528 3.575992 4.907084 11.446042 2.725051 40 H 7.583228 5.776661 5.184924 15.052244 4.715168 41 H 7.523285 5.202274 5.604364 13.909088 4.717950 42 H 6.401555 3.226319 2.155171 13.074784 3.916628 43 H 3.358696 7.324092 8.676451 7.724953 5.770660 44 H 7.265912 2.101911 2.150991 12.362589 4.910847 45 H 4.092492 8.464410 10.136121 5.635981 7.100387 46 H 2.469768 5.934712 8.094313 5.651521 4.806281 47 H 5.842819 9.923046 11.779158 3.488884 8.902551 48 H 4.861655 7.895910 10.097073 3.487789 7.224949 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530145 0.000000 14 C 1.530758 3.902237 3.059868 0.000000 15 C 1.507537 2.889447 3.861675 2.489880 0.000000 16 C 3.167240 3.064972 1.393639 3.840847 4.494066 17 C 3.548584 3.660855 1.395490 3.583349 4.888747 18 C 3.670975 4.425039 5.880440 4.269870 2.216359 19 C 4.441307 4.372698 2.449608 4.854251 5.829408 20 C 4.723094 4.816311 2.436797 4.643026 6.144929 21 C 4.797922 2.527943 3.431188 6.002967 5.393947 22 C 3.914108 4.506126 6.162232 4.777045 2.434727 23 C 5.056846 5.074203 2.788950 5.161965 6.512712 24 C 4.940059 5.572636 7.019695 5.312340 3.585328 25 C 5.598244 3.473856 4.010422 6.515962 6.180186 26 C 6.159290 6.718044 8.317126 6.569305 4.720261 27 C 5.225248 5.824667 7.024812 5.364681 4.127749 28 C 7.354409 7.857608 9.422489 7.643545 5.971440 29 C 6.588629 7.106389 8.299048 6.631714 5.513394 30 C 7.537524 8.025828 9.413642 7.669412 6.301427 31 C 8.921441 9.363798 10.722225 8.981417 7.721564 32 H 1.095001 2.806560 2.643464 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189729 2.642432 34 H 2.721663 1.089878 2.897599 4.203663 3.033407 35 H 2.160560 4.172264 3.510037 1.090488 2.737886 36 H 2.170087 4.239848 2.691079 1.092347 3.443576 37 H 2.162241 4.697343 4.010163 1.092017 2.722419 38 H 3.227527 2.449989 2.685901 3.766337 3.750264 39 H 3.735095 3.917193 2.133567 3.577488 4.908418 40 H 5.159422 5.044436 3.426072 5.645928 6.479874 41 H 5.604071 5.735674 3.423559 5.339431 6.999092 42 H 4.942027 2.860816 3.752174 6.229913 5.528738 43 H 4.948869 5.363837 7.158915 5.825762 3.494292 44 H 6.457712 4.456950 4.797639 7.243137 7.037788 45 H 6.334166 6.888151 8.583648 6.863380 4.839145 46 H 4.580903 5.215618 6.173642 4.623096 3.727997 47 H 8.291594 8.765636 10.410309 8.612318 6.866428 48 H 7.060379 7.543533 8.550326 6.972327 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634359 6.767530 0.000000 19 C 1.383897 2.789575 7.991703 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402170 4.185324 6.869968 4.129273 4.805112 22 C 6.652188 7.247103 1.368375 8.007803 8.521449 23 C 2.362380 2.386050 8.617139 1.386679 1.385388 24 C 7.910919 7.745819 1.475049 9.258176 9.116984 25 C 4.534313 4.153504 7.384572 5.130852 4.785870 26 C 9.125825 9.106623 2.508051 10.487305 10.473698 27 C 8.099318 7.516249 2.484395 9.395451 8.888570 28 C 10.321819 10.101035 3.778910 11.674708 11.479470 29 C 9.422813 8.687787 3.763815 10.700590 10.047405 30 C 10.454167 9.913484 4.266662 11.770939 11.286179 31 C 11.808166 11.139191 5.704587 13.109486 12.500512 32 H 2.765964 3.846638 4.315005 3.985913 4.811543 33 H 4.123121 4.471002 3.659833 5.449165 5.722603 34 H 2.942021 4.210128 4.680863 4.229880 5.209936 35 H 4.551464 3.774441 4.071498 5.567619 4.933484 36 H 3.381208 2.958788 5.335362 4.156276 3.803236 37 H 4.574396 4.589650 4.290040 5.532080 5.540543 38 H 3.962676 2.851450 4.917958 5.012587 4.165486 39 H 3.355063 1.083638 6.547199 3.873177 2.148345 40 H 2.153590 3.872209 8.656482 1.082680 3.413394 41 H 3.839217 2.167389 8.869632 3.400558 1.083203 42 H 3.335609 4.693736 7.095081 3.997620 5.204985 43 H 7.567741 8.282183 2.213694 8.914849 9.544955 44 H 5.408557 4.672795 8.125191 5.877507 5.188422 45 H 9.249251 9.498275 2.735439 10.614093 10.840236 46 H 7.330648 6.551167 2.673433 8.581853 7.912486 47 H 11.257837 11.134436 4.655183 12.619668 12.511562 48 H 9.762005 8.771676 4.633878 10.984094 10.096372 21 22 23 24 25 21 C 0.000000 22 C 6.837787 0.000000 23 C 4.756587 8.826133 0.000000 24 C 7.934534 2.536669 9.768391 0.000000 25 C 2.091530 7.702328 5.217807 8.162951 0.000000 26 C 9.018360 3.022556 11.072187 1.401370 9.328374 27 C 8.100273 3.766765 9.714155 1.400860 7.980602 28 C 10.094682 4.404357 12.174968 2.421965 10.202536 29 C 9.281076 4.948093 10.948991 2.422034 8.982034 30 C 10.212466 5.203011 12.118539 2.791751 10.044340 31 C 11.474811 6.616757 13.395563 4.229693 11.163296 32 H 4.769762 4.230483 4.838640 5.697223 5.924845 33 H 3.245717 3.817278 6.102044 4.692522 3.888683 34 H 2.642745 4.444846 5.188095 5.972056 4.134696 35 H 6.321350 4.870026 5.694127 4.863489 6.510876 36 H 5.984541 5.798458 4.302523 6.375357 6.461754 37 H 6.875151 4.677805 5.930654 5.330821 7.535797 38 H 3.770874 5.622303 5.056981 5.623113 3.251008 39 H 4.680533 7.217185 3.372257 7.354258 4.238058 40 H 4.581431 8.524494 2.163060 9.986846 5.829511 41 H 5.641890 9.388826 2.141541 9.781199 5.300098 42 H 1.081185 6.861951 4.882299 8.273730 3.152447 43 H 7.557549 1.079923 9.796751 2.941684 8.488372 44 H 3.135873 8.551681 5.751255 8.775014 1.080506 45 H 9.162936 2.726930 11.317270 2.161999 9.694861 46 H 7.454926 4.031109 8.803352 2.146695 7.218880 47 H 10.969125 5.068155 13.169610 3.406309 11.139296 48 H 9.610260 5.890342 11.100761 3.406711 9.086217 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455584 2.455182 1.437941 32 H 6.805510 6.152552 8.075689 7.531570 8.391766 33 H 5.792687 4.971648 6.892124 6.215961 7.073009 34 H 7.002912 6.439666 8.235293 7.760938 8.568196 35 H 6.183874 4.662473 7.124316 5.845828 6.978323 36 H 7.651093 6.349433 8.708749 7.584976 8.678829 37 H 6.461464 5.534637 7.555096 6.775381 7.690727 38 H 6.962020 5.267252 7.824812 6.357205 7.560729 39 H 8.745060 6.945570 9.631542 8.025178 9.310950 40 H 11.157762 10.230833 12.393531 11.562806 12.578038 41 H 11.162455 9.422374 12.094524 10.502168 11.793654 42 H 9.287794 8.600827 10.443733 9.836319 10.691827 43 H 2.916088 4.304250 4.246764 5.302422 5.276890 44 H 9.947152 8.448672 10.720500 9.341153 10.442372 45 H 1.084503 3.404051 2.133948 3.875354 3.386131 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398635 3.329173 0.000000 34 H 9.946886 2.562146 1.782539 0.000000 35 H 8.226905 3.061649 4.269596 4.699684 0.000000 36 H 9.963401 2.502392 4.747980 4.521851 1.777480 37 H 9.003329 2.488094 4.909162 4.831489 1.774752 38 H 8.741203 4.038719 2.568015 3.507108 3.450676 39 H 10.467941 4.301048 4.513787 4.670734 3.444615 40 H 13.943078 4.520721 6.127513 4.696265 6.453753 41 H 12.943869 5.785742 6.577200 6.217365 5.484685 42 H 12.000869 4.678440 3.636447 2.534655 6.707198 43 H 6.618954 5.166569 4.632179 5.206686 5.932623 44 H 11.473218 6.864985 4.778307 5.186492 7.124826 45 H 4.587349 6.825805 5.997156 7.006919 6.639301 46 H 4.600699 5.592622 4.468096 5.939803 3.822082 47 H 2.674357 8.951055 7.786814 9.075356 8.139040 48 H 2.673182 8.067999 6.701633 8.300827 6.074209 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963801 4.801227 0.000000 39 H 3.095550 4.632675 2.389881 0.000000 40 H 4.975518 6.200938 5.988349 4.955792 0.000000 41 H 4.460483 6.230143 4.724753 2.501792 4.297665 42 H 6.205255 6.991499 4.582174 5.346265 4.212554 43 H 6.842709 5.654938 6.600634 8.272144 9.365404 44 H 7.148531 8.296898 3.768053 4.598919 6.604819 45 H 7.950833 6.661190 7.482082 9.248871 11.196735 46 H 5.533347 4.945315 4.345979 5.923686 9.468861 47 H 9.689030 8.460620 8.859072 10.691144 13.301374 48 H 7.840462 7.199108 6.449715 8.003804 11.902860 41 42 43 44 45 41 H 0.000000 42 H 6.127920 0.000000 43 H 10.431206 7.513194 0.000000 44 H 5.502932 4.168881 9.341037 0.000000 45 H 11.600610 9.310617 2.267049 10.392944 0.000000 46 H 8.400499 8.022818 4.774076 7.655334 4.295410 47 H 13.147656 11.271389 4.702730 11.667758 2.461253 48 H 10.446550 10.256003 6.322298 9.330837 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612244600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= -0.000002 0.000002 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2165 1043. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3681. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000901 -0.000003328 -0.000002012 2 9 0.000000582 -0.000002436 -0.000000208 3 9 -0.000000492 0.000001259 0.000000537 4 8 -0.000000199 0.000001547 0.000000589 5 7 -0.000000093 -0.000001229 0.000003004 6 7 -0.000000014 -0.000000241 -0.000001498 7 7 -0.000000266 0.000000476 0.000004272 8 7 -0.000000156 -0.000001294 0.000005376 9 7 -0.000000762 0.000002623 -0.000000992 10 6 -0.000000369 0.000000129 0.000000360 11 6 0.000000328 -0.000000297 -0.000001522 12 6 0.000000308 -0.000001482 0.000001407 13 6 -0.000000211 0.000000230 0.000000478 14 6 -0.000000040 0.000001078 -0.000002616 15 6 0.000000347 -0.000000973 -0.000001807 16 6 0.000000420 -0.000000763 0.000000006 17 6 -0.000000285 0.000001892 0.000000803 18 6 0.000000631 -0.000001258 -0.000001367 19 6 -0.000000055 -0.000000607 0.000000038 20 6 -0.000000525 0.000002255 0.000000574 21 6 0.000000306 -0.000001922 0.000003816 22 6 0.000000513 -0.000002547 -0.000002087 23 6 -0.000000050 0.000000948 0.000000980 24 6 0.000000076 -0.000000348 -0.000001590 25 6 -0.000000118 -0.000000192 0.000004958 26 6 0.000000357 -0.000001067 -0.000002101 27 6 -0.000000112 0.000001366 -0.000001059 28 6 0.000000093 -0.000000338 -0.000001980 29 6 -0.000000479 0.000002089 -0.000000975 30 6 -0.000000344 0.000001162 -0.000001134 31 6 0.000000147 0.000002307 -0.000001435 32 1 0.000000346 -0.000001471 -0.000001794 33 1 0.000000208 -0.000001435 0.000001628 34 1 0.000000443 -0.000002592 0.000001009 35 1 -0.000000276 0.000001969 -0.000002420 36 1 -0.000000187 0.000001475 -0.000002729 37 1 0.000000101 0.000000603 -0.000004057 38 1 -0.000000440 0.000001562 0.000001876 39 1 -0.000000709 0.000002950 0.000000794 40 1 0.000000361 -0.000001607 0.000000085 41 1 -0.000000769 0.000003503 0.000000949 42 1 0.000000336 -0.000003228 0.000003467 43 1 0.000000845 -0.000003738 -0.000002084 44 1 -0.000000674 0.000001079 0.000006261 45 1 0.000000656 -0.000002425 -0.000002308 46 1 -0.000000350 0.000001954 -0.000000808 47 1 0.000000329 -0.000001008 -0.000002128 48 1 -0.000000661 0.000003374 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 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 0.000000491 RMS 0.000000093 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= 2.23D-11 DEPred=-3.42D-11 R=-6.52D-01 Trust test=-6.52D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00100 0.00255 0.00277 0.00459 0.00605 Eigenvalues --- 0.00822 0.00959 0.01307 0.01479 0.01503 Eigenvalues --- 0.01597 0.01835 0.01941 0.02090 0.02108 Eigenvalues --- 0.02149 0.02153 0.02186 0.02189 0.02195 Eigenvalues --- 0.02202 0.02209 0.02217 0.02238 0.02239 Eigenvalues --- 0.02273 0.02281 0.02285 0.02309 0.02478 Eigenvalues --- 0.02504 0.02655 0.02740 0.02880 0.04080 Eigenvalues --- 0.04901 0.05136 0.05373 0.05637 0.05707 Eigenvalues --- 0.05730 0.05836 0.06731 0.07062 0.07235 Eigenvalues --- 0.07815 0.08458 0.08788 0.09244 0.12346 Eigenvalues --- 0.14309 0.15088 0.15337 0.15961 0.15992 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16011 Eigenvalues --- 0.16037 0.16052 0.16102 0.16296 0.17273 Eigenvalues --- 0.17705 0.19933 0.20446 0.21186 0.22084 Eigenvalues --- 0.22499 0.22748 0.23101 0.23727 0.24109 Eigenvalues --- 0.24226 0.24598 0.24926 0.25002 0.25183 Eigenvalues --- 0.25496 0.25975 0.26294 0.27022 0.27888 Eigenvalues --- 0.28582 0.29154 0.30148 0.31148 0.31809 Eigenvalues --- 0.32587 0.33968 0.34094 0.34137 0.34568 Eigenvalues --- 0.34574 0.34636 0.34957 0.35032 0.35216 Eigenvalues --- 0.35469 0.35491 0.35540 0.35620 0.35684 Eigenvalues --- 0.35705 0.35821 0.35927 0.36241 0.36462 Eigenvalues --- 0.37320 0.40307 0.41003 0.42090 0.42649 Eigenvalues --- 0.43053 0.43585 0.44344 0.46051 0.46187 Eigenvalues --- 0.46588 0.46887 0.47293 0.47532 0.47675 Eigenvalues --- 0.48076 0.49358 0.49840 0.50526 0.52346 Eigenvalues --- 0.52914 0.53393 0.55220 0.56574 0.60582 Eigenvalues --- 0.63411 0.65983 1.30238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.18984025D-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: 0.53031 0.46969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09780 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91335 0.00000 -0.00000 0.00000 -0.00000 1.91335 A5 2.26353 0.00000 -0.00000 0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 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2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 -0.00000 -0.00000 0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09169 -0.00000 -0.00000 0.00000 0.00000 2.09169 A84 3.14173 0.00000 -0.00000 0.00000 -0.00000 3.14173 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 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D3 -0.00612 -0.00000 -0.00000 0.00000 -0.00000 -0.00613 D4 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90019 -0.00000 0.00000 -0.00000 0.00000 -2.90019 D6 -0.82132 0.00000 0.00000 -0.00000 0.00000 -0.82132 D7 1.30075 0.00000 0.00000 -0.00000 0.00000 1.30076 D8 3.02896 -0.00000 -0.00001 0.00000 -0.00001 3.02896 D9 0.01402 -0.00000 -0.00000 -0.00000 -0.00000 0.01402 D10 -1.01987 -0.00000 -0.00001 0.00000 -0.00001 -1.01987 D11 1.05748 -0.00000 -0.00001 0.00000 -0.00001 1.05748 D12 3.12683 -0.00000 -0.00001 0.00000 -0.00001 3.12683 D13 1.96650 -0.00000 -0.00002 0.00001 -0.00001 1.96648 D14 -2.23934 -0.00000 -0.00002 0.00001 -0.00001 -2.23935 D15 -0.16999 -0.00000 -0.00002 0.00001 -0.00001 -0.17000 D16 -0.01983 0.00000 -0.00000 0.00000 0.00000 -0.01983 D17 3.12895 -0.00000 -0.00000 -0.00000 -0.00000 3.12895 D18 -3.01907 0.00000 0.00001 -0.00000 0.00001 -3.01907 D19 0.12971 -0.00000 0.00001 -0.00000 0.00000 0.12971 D20 -0.00439 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D21 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14032 D22 -0.00053 -0.00000 -0.00000 0.00000 -0.00000 -0.00053 D23 -3.13488 -0.00000 -0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13231 0.00000 -0.00000 0.00000 -0.00000 3.13231 D26 0.01600 -0.00000 0.00000 -0.00000 0.00000 0.01601 D27 -3.13318 0.00000 0.00000 0.00000 0.00000 -3.13318 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 -0.92887 -0.00000 -0.00001 -0.00000 -0.00001 -0.92888 D31 1.22448 -0.00000 -0.00001 0.00000 -0.00001 1.22447 D32 -3.00920 -0.00000 -0.00001 -0.00000 -0.00001 -3.00921 D33 -2.99495 -0.00000 -0.00001 -0.00000 -0.00001 -2.99496 D34 -0.84160 -0.00000 -0.00001 0.00000 -0.00001 -0.84161 D35 1.20791 -0.00000 -0.00001 -0.00000 -0.00001 1.20790 D36 1.16507 -0.00000 -0.00001 -0.00000 -0.00001 1.16506 D37 -2.96477 -0.00000 -0.00001 0.00000 -0.00001 -2.96477 D38 -0.91526 0.00000 -0.00001 -0.00000 -0.00001 -0.91526 D39 1.29053 0.00000 -0.00000 -0.00000 -0.00000 1.29053 D40 -0.78989 -0.00000 0.00000 -0.00000 -0.00000 -0.78989 D41 -2.90117 -0.00000 -0.00000 -0.00000 -0.00000 -2.90117 D42 -2.94490 0.00000 -0.00000 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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 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 -0.00000 -0.00000 0.02107 D103 0.00804 -0.00000 -0.00000 -0.00000 -0.00000 0.00804 D104 -3.12059 0.00000 -0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 -0.00000 0.00000 0.00000 3.13813 D109 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 -0.00000 -0.00000 0.00000 0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.963121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757907 -1.550578 2.613060 2 9 0 -3.555507 -0.924496 1.740371 3 9 0 -6.938738 -0.986757 -1.491334 4 8 0 -0.783484 0.306939 -1.221745 5 7 0 -2.203938 2.004661 0.784565 6 7 0 1.569242 -1.036896 0.238646 7 7 0 -1.994792 2.742636 -0.325213 8 7 0 -3.829908 3.466266 0.764830 9 7 0 8.696931 0.780183 -1.731236 10 6 0 -1.506684 -0.179443 -0.116633 11 6 0 -0.867548 -1.537793 0.291029 12 6 0 -1.387867 0.834089 1.047022 13 6 0 -2.976269 -0.397496 -0.489795 14 6 0 -0.783496 -2.491106 -0.903688 15 6 0 0.498764 -1.349446 0.899622 16 6 0 -3.934638 -0.764443 0.453129 17 6 0 -3.420282 -0.237465 -1.803049 18 6 0 2.669159 -0.932611 1.066606 19 6 0 -5.270056 -0.968564 0.152854 20 6 0 -4.752035 -0.433262 -2.158134 21 6 0 -3.306787 2.438556 1.412977 22 6 0 2.416280 -1.173665 2.389631 23 6 0 -5.651811 -0.795544 -1.168965 24 6 0 3.973951 -0.574161 0.479409 25 6 0 -2.993641 3.608030 -0.292534 26 6 0 5.158119 -0.666332 1.223109 27 6 0 4.034361 -0.132106 -0.848502 28 6 0 6.375388 -0.316856 0.660556 29 6 0 5.247182 0.218379 -1.422436 30 6 0 6.421054 0.127674 -0.666450 31 6 0 7.681722 0.489098 -1.256166 32 1 0 -1.519437 -1.969361 1.057721 33 1 0 -0.343557 1.144343 1.131951 34 1 0 -1.718975 0.407356 1.993648 35 1 0 -0.125215 -2.073254 -1.666072 36 1 0 -1.773570 -2.651010 -1.336592 37 1 0 -0.383523 -3.455331 -0.583074 38 1 0 -1.026600 1.241779 -1.341642 39 1 0 -2.695070 0.039490 -2.559114 40 1 0 -5.980302 -1.249135 0.920335 41 1 0 -5.093599 -0.310047 -3.178664 42 1 0 -3.674857 1.985489 2.323040 43 1 0 3.095583 -1.143334 3.228596 44 1 0 -3.115186 4.364811 -1.054112 45 1 0 5.135370 -1.024786 2.246407 46 1 0 3.117520 -0.064957 -1.422048 47 1 0 7.289577 -0.391382 1.238461 48 1 0 5.290862 0.562652 -2.449599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445121 0.000000 3 F 8.740840 4.679107 0.000000 4 O 4.531223 4.239656 6.295513 0.000000 5 N 4.975505 3.364560 6.045381 2.987513 0.000000 6 N 2.561245 5.341429 8.682228 3.077979 4.877088 7 N 5.885786 4.488911 6.301651 2.864202 1.349057 8 N 7.045049 4.506192 5.880860 4.817523 2.186425 9 N 9.345237 12.848355 15.737020 9.505883 11.254224 10 C 3.802579 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114779 6.351363 2.387172 3.818180 12 C 3.569797 2.876111 6.369529 2.406340 1.450895 13 C 4.990128 2.363660 4.129343 2.416668 2.826809 14 C 3.953231 4.138763 6.363600 2.816064 5.007971 15 C 1.744557 4.162277 7.820783 2.981269 4.309045 16 C 5.225255 1.351425 3.585384 3.725968 3.282242 17 C 6.219610 3.611942 3.610837 2.754450 3.633506 18 C 2.535012 6.261029 9.942720 4.323630 5.696858 19 C 6.536642 2.337056 2.342687 4.862691 4.317431 20 C 7.373748 4.107473 2.352159 4.144167 4.593011 21 C 5.820234 3.388092 5.775712 4.225235 1.341433 22 C 1.715279 6.012143 10.129817 5.047050 5.833044 23 C 7.480527 3.588225 1.340398 4.991880 4.852345 24 C 3.981055 7.642349 11.096885 5.128689 6.701474 25 C 7.009124 4.999219 6.173571 4.079881 2.086759 26 C 4.698480 8.732782 12.401807 6.498246 7.843877 27 C 4.972889 8.058302 11.025088 4.852185 6.793309 28 C 6.073749 10.007891 13.503531 7.428433 8.888737 29 C 6.290311 9.423207 12.245560 6.034653 7.973760 30 C 6.755956 10.316570 13.431546 7.228129 8.945335 31 C 8.189652 11.715494 14.696643 8.467235 10.207242 32 H 2.789400 2.388165 6.068939 3.304411 4.041782 33 H 3.266421 3.868707 7.410777 2.536664 2.078904 34 H 3.217471 2.282724 6.429198 3.350221 2.061178 35 H 4.400462 4.968944 6.901819 2.509195 5.191927 36 H 4.818617 3.952701 5.428872 3.121366 5.134179 37 H 3.891814 4.676003 7.063260 3.836996 5.915730 38 H 5.159592 4.537281 6.319981 0.973348 2.547326 39 H 6.418937 4.489454 4.494670 2.348243 3.909386 40 H 6.954110 2.580209 2.608369 5.832392 4.986637 41 H 8.326050 5.190393 2.590282 4.773604 5.423578 42 H 5.677788 2.970145 5.834091 4.872687 2.128585 43 H 2.451420 6.819069 11.090079 6.079143 6.630843 44 H 7.964975 5.998316 6.591661 4.683083 3.127525 45 H 4.424147 8.706175 12.639472 6.988162 8.073412 46 H 4.904787 7.434311 10.098655 3.923806 6.121305 47 H 6.774656 10.869773 14.500041 8.468446 9.801728 48 H 7.116455 9.900792 12.364548 6.202474 8.289224 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050259 2.253771 0.000000 9 N 7.614865 10.960888 13.052474 0.000000 10 C 3.212907 2.969899 4.411977 10.375046 0.000000 11 C 2.488290 4.469060 5.834438 10.046981 1.555570 12 C 3.591455 2.427744 3.601604 10.460630 1.547727 13 C 4.647701 3.294057 4.151077 11.797953 1.531821 14 C 2.992496 5.403140 6.896003 10.063035 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534462 16 C 5.514792 4.082698 4.243468 12.911773 2.561604 17 C 5.450042 3.618980 4.525419 12.160083 2.551318 18 C 1.380655 6.098937 7.853601 6.862625 4.405108 19 C 6.840178 4.972817 4.702793 14.201572 3.854647 20 C 6.787303 4.587844 4.959875 13.510344 3.842455 21 C 6.101924 2.198886 1.322852 12.519007 3.526187 22 C 2.315797 6.493484 7.948823 7.761807 4.760197 23 C 7.360926 5.157947 5.022143 14.445950 4.320771 24 C 2.460633 6.875642 8.792424 5.387740 5.527063 25 C 6.532793 1.321996 1.355529 12.113465 4.072706 26 C 3.739855 8.073567 9.903181 4.831537 6.815538 27 C 2.842067 6.699899 8.797604 4.832293 5.589369 28 C 4.878063 8.966166 10.884435 3.509093 7.921487 29 C 4.226363 7.747383 9.885669 3.508811 6.890434 30 C 5.071045 8.819350 10.875522 2.595988 7.952713 31 C 6.474992 9.978979 12.060911 1.158047 9.282903 32 H 3.328711 4.933698 5.913551 10.941319 2.140811 33 H 3.035555 2.721110 4.204847 9.490041 2.159684 34 H 3.997282 3.302533 3.914455 11.068191 2.200611 35 H 2.751940 5.337229 7.093681 9.272358 2.809935 36 H 4.032509 5.492107 6.787162 11.025435 2.769146 37 H 3.215174 6.409170 7.848752 10.085261 3.494352 38 H 3.798430 2.055016 4.152601 9.742275 1.936750 39 H 5.212526 3.575989 4.907061 11.446034 2.725052 40 H 7.583229 5.776670 5.184919 15.052247 4.715167 41 H 7.523282 5.202274 5.604338 13.909076 4.717950 42 H 6.401569 3.226319 2.155171 13.074825 3.916620 43 H 3.358696 7.324086 8.676461 7.724956 5.770658 44 H 7.265915 2.101911 2.150991 12.362611 4.910845 45 H 4.092496 8.464391 10.136115 5.635980 7.100384 46 H 2.469764 5.934758 8.094363 5.651521 4.806295 47 H 5.842820 9.923036 11.779164 3.488884 8.902550 48 H 4.861652 7.895954 10.097126 3.487789 7.224961 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889451 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840836 4.494067 17 C 3.548587 3.660853 1.395490 3.583349 4.888747 18 C 3.670975 4.425050 5.880441 4.269870 2.216360 19 C 4.441306 4.372698 2.449608 4.854239 5.829410 20 C 4.723096 4.816309 2.436798 4.643023 6.144929 21 C 4.797917 2.527943 3.431177 6.002958 5.393951 22 C 3.914108 4.506129 6.162233 4.777046 2.434727 23 C 5.056846 5.074202 2.788950 5.161957 6.512713 24 C 4.940059 5.572651 7.019695 5.312338 3.585328 25 C 5.598241 3.473855 4.010418 6.515958 6.180185 26 C 6.159291 6.718050 8.317125 6.569311 4.720262 27 C 5.225246 5.824697 7.024815 5.364669 4.127748 28 C 7.354410 7.857617 9.422488 7.643548 5.971440 29 C 6.588627 7.106419 8.299051 6.631702 5.513392 30 C 7.537523 8.025849 9.413643 7.669408 6.301427 31 C 8.921441 9.363821 10.722226 8.981412 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189733 2.642435 34 H 2.721662 1.089878 2.897597 4.203661 3.033416 35 H 2.160560 4.172267 3.510028 1.090488 2.737888 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449988 2.685903 3.766342 3.750259 39 H 3.735100 3.917191 2.133568 3.577495 4.908418 40 H 5.159419 5.044436 3.426072 5.645914 6.479875 41 H 5.604074 5.735671 3.423559 5.339431 6.999092 42 H 4.942021 2.860816 3.752157 6.229899 5.528745 43 H 4.948868 5.363840 7.158917 5.825763 3.494291 44 H 6.457710 4.456950 4.797637 7.243135 7.037787 45 H 6.334170 6.888147 8.583646 6.863394 4.839148 46 H 4.580899 5.215659 6.173648 4.623074 3.727994 47 H 8.291596 8.765640 10.410307 8.612325 6.866428 48 H 7.060376 7.543570 8.550331 6.972309 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767528 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402162 4.185306 6.869983 4.129261 4.805092 22 C 6.652192 7.247102 1.368375 8.007808 8.521450 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910922 7.745816 1.475049 9.258178 9.116980 25 C 4.534314 4.153493 7.384577 5.130853 4.785860 26 C 9.125827 9.106619 2.508051 10.487307 10.473694 27 C 8.099324 7.516246 2.484396 9.395454 8.888565 28 C 10.321821 10.101029 3.778910 11.674710 11.479465 29 C 9.422818 8.687784 3.763815 10.700591 10.047399 30 C 10.454171 9.913479 4.266662 11.770941 11.286173 31 C 11.808170 11.139186 5.704587 13.109488 12.500505 32 H 2.765964 3.846645 4.315005 3.985915 4.811550 33 H 4.123121 4.471001 3.659845 5.449165 5.722602 34 H 2.942019 4.210125 4.680880 4.229877 5.209932 35 H 4.551451 3.774434 4.071501 5.567605 4.933474 36 H 3.381191 2.958791 5.335362 4.156259 3.803235 37 H 4.574387 4.589652 4.290038 5.532071 5.540543 38 H 3.962678 2.851451 4.917953 5.012590 4.165488 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335593 4.693713 7.095102 3.997599 5.204959 43 H 7.567746 8.282182 2.213694 8.914856 9.544955 44 H 5.408560 4.672787 8.125193 5.877510 5.188414 45 H 9.249253 9.498271 2.735439 10.614096 10.840234 46 H 7.330655 6.551166 2.673434 8.581856 7.912482 47 H 11.257838 11.134431 4.655182 12.619669 12.511556 48 H 9.762011 8.771672 4.633879 10.984096 10.096364 21 22 23 24 25 21 C 0.000000 22 C 6.837798 0.000000 23 C 4.756570 8.826136 0.000000 24 C 7.934555 2.536670 9.768390 0.000000 25 C 2.091530 7.702327 5.217802 8.162962 0.000000 26 C 9.018371 3.022556 11.072186 1.401370 9.328372 27 C 8.100311 3.766768 9.714153 1.400860 7.980634 28 C 10.094699 4.404357 12.174966 2.421965 10.202539 29 C 9.281117 4.948095 10.948987 2.422034 8.982069 30 C 10.212497 5.203012 12.118536 2.791751 10.044360 31 C 11.474844 6.616759 13.395559 4.229693 11.163319 32 H 4.769754 4.230483 4.838646 5.697222 5.924841 33 H 3.245720 3.817279 6.102043 4.692541 3.888682 34 H 2.642745 4.444857 5.188092 5.972077 4.134697 35 H 6.321342 4.870029 5.694113 4.863490 6.510872 36 H 5.984527 5.798459 4.302512 6.375356 6.461750 37 H 6.875143 4.677806 5.930649 5.330815 7.535794 38 H 3.770869 5.622294 5.056983 5.623111 3.251002 39 H 4.680515 7.217182 3.372257 7.354253 4.238042 40 H 4.581423 8.524500 2.163060 9.986849 5.829515 41 H 5.641868 9.388825 2.141541 9.781193 5.300085 42 H 1.081185 6.861970 4.882273 8.273757 3.152447 43 H 7.557563 1.079923 9.796755 2.941686 8.488372 44 H 3.135873 8.551678 5.751254 8.775021 1.080506 45 H 9.162935 2.726927 11.317270 2.161999 9.694845 46 H 7.454976 4.031112 8.803350 2.146696 7.218927 47 H 10.969135 5.068154 13.169608 3.406309 11.139290 48 H 9.610311 5.890345 11.100757 3.406712 9.086266 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805511 6.152549 8.075690 7.531567 8.391765 33 H 5.792693 4.971688 6.892136 6.216000 7.073035 34 H 7.002924 6.439698 8.235309 7.760971 8.568221 35 H 6.183883 4.662462 7.124322 5.845818 6.978321 36 H 7.651099 6.349423 8.708753 7.584966 8.678826 37 H 6.461470 5.534616 7.555098 6.775360 7.690717 38 H 6.962010 5.267264 7.824804 6.357217 7.560732 39 H 8.745053 6.945565 9.631534 8.025172 9.310943 40 H 11.157766 10.230836 12.393534 11.562809 12.578041 41 H 11.162449 9.422366 12.094516 10.502158 11.793645 42 H 9.287812 8.600868 10.443757 9.836363 10.691864 43 H 2.916087 4.304255 4.246764 5.302427 5.276893 44 H 9.947145 8.448701 10.720498 9.341186 10.442389 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149173 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398664 3.329167 0.000000 34 H 9.946913 2.562139 1.782539 0.000000 35 H 8.226903 3.061649 4.269606 4.699686 0.000000 36 H 9.963397 2.502391 4.747983 4.521845 1.777480 37 H 9.003318 2.488095 4.909165 4.831488 1.774752 38 H 8.741208 4.038719 2.568015 3.507108 3.450680 39 H 10.467933 4.301057 4.513787 4.670731 3.444614 40 H 13.943081 4.520721 6.127512 4.696262 6.453737 41 H 12.943858 5.785751 6.577199 6.217361 5.484677 42 H 12.000908 4.678429 3.636451 2.534655 6.707188 43 H 6.618957 5.166568 4.632178 5.206697 5.932627 44 H 11.473238 6.864982 4.778306 5.186492 7.124823 45 H 4.587349 6.825808 5.997148 7.006922 6.639318 46 H 4.600699 5.592618 4.468151 5.939843 3.822059 47 H 2.674357 8.951056 7.786818 9.075367 8.139050 48 H 2.673183 8.067995 6.701682 8.300865 6.074191 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963811 4.801230 0.000000 39 H 3.095564 4.632683 2.389880 0.000000 40 H 4.975497 6.200925 5.988352 4.955792 0.000000 41 H 4.460486 6.230146 4.724753 2.501792 4.297665 42 H 6.205233 6.991487 4.582168 5.346244 4.212535 43 H 6.842709 5.654939 6.600623 8.272141 9.365412 44 H 7.148530 8.296896 3.768049 4.598905 6.604826 45 H 7.950845 6.661208 7.482065 9.248865 11.196739 46 H 5.533329 4.945281 4.346004 5.923683 9.468864 47 H 9.689037 8.460628 8.859060 10.691136 13.301377 48 H 7.840446 7.199079 6.449737 8.003798 11.902863 41 42 43 44 45 41 H 0.000000 42 H 6.127892 0.000000 43 H 10.431206 7.513216 0.000000 44 H 5.502921 4.168881 9.341033 0.000000 45 H 11.600607 9.310625 2.267042 10.392924 0.000000 46 H 8.400491 8.022867 4.774082 7.655380 4.295411 47 H 13.147648 11.271408 4.702728 11.667748 2.461252 48 H 10.446538 10.256055 6.322304 9.330886 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611653971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3358 2814. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000697 -0.000003195 -0.000001975 2 9 0.000000520 -0.000002403 -0.000000113 3 9 -0.000000282 0.000001282 0.000000646 4 8 -0.000000330 0.000001388 0.000000639 5 7 0.000000039 -0.000001175 0.000003134 6 7 0.000000154 -0.000000220 -0.000001456 7 7 -0.000000333 0.000000247 0.000003807 8 7 0.000000021 -0.000001235 0.000005320 9 7 -0.000000550 0.000002753 -0.000001066 10 6 0.000000080 0.000000028 0.000000251 11 6 0.000000237 -0.000000475 -0.000001532 12 6 0.000000218 -0.000001444 0.000001460 13 6 -0.000000027 0.000000374 0.000000355 14 6 -0.000000034 0.000001039 -0.000002728 15 6 0.000000357 -0.000001035 -0.000001716 16 6 0.000000111 -0.000000903 0.000000259 17 6 -0.000000518 0.000001913 0.000000545 18 6 0.000000350 -0.000001104 -0.000001813 19 6 0.000000030 -0.000000588 0.000000174 20 6 -0.000000521 0.000002236 0.000000799 21 6 0.000000081 -0.000001896 0.000003938 22 6 0.000000708 -0.000002731 -0.000001958 23 6 -0.000000186 0.000001006 0.000000503 24 6 0.000000187 -0.000000323 -0.000001575 25 6 -0.000000359 0.000000066 0.000005302 26 6 0.000000242 -0.000001174 -0.000002052 27 6 -0.000000235 0.000001327 -0.000000945 28 6 0.000000154 -0.000000459 -0.000001702 29 6 -0.000000575 0.000002170 -0.000001004 30 6 -0.000000294 0.000001246 -0.000001275 31 6 0.000000000 0.000002182 -0.000001388 32 1 0.000000390 -0.000001440 -0.000001909 33 1 0.000000203 -0.000001427 0.000001594 34 1 0.000000441 -0.000002596 0.000001054 35 1 -0.000000265 0.000002004 -0.000002394 36 1 -0.000000154 0.000001478 -0.000002704 37 1 0.000000105 0.000000663 -0.000004023 38 1 -0.000000443 0.000001541 0.000001896 39 1 -0.000000625 0.000002888 0.000000834 40 1 0.000000333 -0.000001584 0.000000082 41 1 -0.000000753 0.000003468 0.000001019 42 1 0.000000441 -0.000003138 0.000003466 43 1 0.000000906 -0.000003736 -0.000002045 44 1 -0.000000597 0.000001011 0.000006225 45 1 0.000000654 -0.000002433 -0.000002454 46 1 -0.000000329 0.000001996 -0.000000739 47 1 0.000000387 -0.000001026 -0.000002198 48 1 -0.000000635 0.000003435 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000078 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= -3.18D-12 DEPred=-1.96D-11 R= 1.62D-01 Trust test= 1.62D-01 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00145 0.00237 0.00386 0.00476 0.00603 Eigenvalues --- 0.00900 0.00958 0.01277 0.01474 0.01505 Eigenvalues --- 0.01599 0.01838 0.01934 0.02091 0.02109 Eigenvalues --- 0.02149 0.02154 0.02184 0.02190 0.02194 Eigenvalues --- 0.02202 0.02210 0.02218 0.02237 0.02239 Eigenvalues --- 0.02273 0.02282 0.02287 0.02310 0.02477 Eigenvalues --- 0.02503 0.02689 0.02758 0.02858 0.04074 Eigenvalues --- 0.04883 0.05107 0.05359 0.05636 0.05689 Eigenvalues --- 0.05726 0.05839 0.06698 0.06907 0.07020 Eigenvalues --- 0.07800 0.08448 0.08713 0.09232 0.12229 Eigenvalues --- 0.14010 0.14911 0.15267 0.15958 0.15993 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16012 Eigenvalues --- 0.16040 0.16048 0.16102 0.16293 0.17262 Eigenvalues --- 0.17684 0.19889 0.20559 0.20705 0.22083 Eigenvalues --- 0.22459 0.22760 0.23078 0.23757 0.24089 Eigenvalues --- 0.24212 0.24550 0.24934 0.24998 0.25172 Eigenvalues --- 0.25485 0.25968 0.26340 0.26988 0.27907 Eigenvalues --- 0.28436 0.29105 0.30014 0.31196 0.31695 Eigenvalues --- 0.32539 0.33808 0.34078 0.34100 0.34557 Eigenvalues --- 0.34574 0.34631 0.34937 0.34985 0.35189 Eigenvalues --- 0.35471 0.35489 0.35534 0.35622 0.35663 Eigenvalues --- 0.35704 0.35809 0.35926 0.36231 0.36461 Eigenvalues --- 0.37267 0.40278 0.41052 0.42094 0.42530 Eigenvalues --- 0.42925 0.43426 0.44332 0.45999 0.46082 Eigenvalues --- 0.46541 0.46783 0.47302 0.47509 0.47653 Eigenvalues --- 0.48068 0.49270 0.49852 0.50220 0.52305 Eigenvalues --- 0.52913 0.53262 0.55190 0.56549 0.60469 Eigenvalues --- 0.63391 0.65970 1.30270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.64771391D-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= 1.45348312D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009533 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 3.29674 -0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 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0.00000 2.10964 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 -0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 -0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 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-0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000631 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-1.024115D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757908 -1.550575 2.613074 2 9 0 -3.555497 -0.924445 1.740394 3 9 0 -6.938747 -0.986759 -1.491290 4 8 0 -0.783483 0.306905 -1.221763 5 7 0 -2.203916 2.004672 0.784523 6 7 0 1.569239 -1.036901 0.238655 7 7 0 -1.994769 2.742627 -0.325268 8 7 0 -3.829907 3.466253 0.764742 9 7 0 8.696919 0.780235 -1.731212 10 6 0 -1.506680 -0.179453 -0.116638 11 6 0 -0.867550 -1.537800 0.291044 12 6 0 -1.387847 0.834101 1.046997 13 6 0 -2.976267 -0.397503 -0.489787 14 6 0 -0.783501 -2.491129 -0.903659 15 6 0 0.498762 -1.349449 0.899635 16 6 0 -3.934635 -0.764421 0.453151 17 6 0 -3.420287 -0.237500 -1.803042 18 6 0 2.669157 -0.932616 1.066614 19 6 0 -5.270056 -0.968539 0.152888 20 6 0 -4.752043 -0.433296 -2.158115 21 6 0 -3.306780 2.438562 1.412913 22 6 0 2.416280 -1.173663 2.389640 23 6 0 -5.651817 -0.795547 -1.168933 24 6 0 3.973947 -0.574159 0.479418 25 6 0 -2.993631 3.608007 -0.292617 26 6 0 5.158136 -0.666498 1.223062 27 6 0 4.034331 -0.131927 -0.848435 28 6 0 6.375403 -0.317007 0.660513 29 6 0 5.247149 0.218573 -1.422365 30 6 0 6.421044 0.127703 -0.666433 31 6 0 7.681710 0.489139 -1.256146 32 1 0 -1.519442 -1.969354 1.057742 33 1 0 -0.343535 1.144353 1.131905 34 1 0 -1.718944 0.407390 1.993637 35 1 0 -0.125218 -2.073291 -1.666049 36 1 0 -1.773575 -2.651036 -1.336561 37 1 0 -0.383532 -3.455351 -0.583031 38 1 0 -1.026593 1.241744 -1.341675 39 1 0 -2.695077 0.039430 -2.559119 40 1 0 -5.980301 -1.249086 0.920379 41 1 0 -5.093612 -0.310103 -3.178647 42 1 0 -3.674851 1.985507 2.322982 43 1 0 3.095585 -1.143317 3.228603 44 1 0 -3.115177 4.364773 -1.054211 45 1 0 5.135404 -1.025103 2.246308 46 1 0 3.117472 -0.064652 -1.421938 47 1 0 7.289610 -0.391664 1.238373 48 1 0 5.290811 0.562986 -2.449482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445118 0.000000 3 F 8.740835 4.679107 0.000000 4 O 4.531235 4.239653 6.295513 0.000000 5 N 4.975518 3.364548 6.045379 2.987512 0.000000 6 N 2.561246 5.341422 8.682226 3.077977 4.877072 7 N 5.885802 4.488903 6.301654 2.864204 1.349058 8 N 7.045065 4.506154 5.880805 4.817507 2.186426 9 N 9.345233 12.848333 15.737022 9.505872 11.254171 10 C 3.802586 2.863780 5.661163 1.407430 2.463459 11 C 2.834448 3.114784 6.351362 2.387171 3.818180 12 C 3.569810 2.876107 6.369531 2.406339 1.450895 13 C 4.990129 2.363659 4.129343 2.416667 2.826807 14 C 3.953226 4.138778 6.363607 2.816058 5.007970 15 C 1.744558 4.162273 7.820780 2.981273 4.309042 16 C 5.225253 1.351425 3.585383 3.725967 3.282235 17 C 6.219611 3.611941 3.610837 2.754450 3.633509 18 C 2.535012 6.261019 9.942717 4.323633 5.696847 19 C 6.536637 2.337056 2.342687 4.862690 4.317425 20 C 7.373746 4.107472 2.352158 4.144167 4.593013 21 C 5.820249 3.388055 5.775672 4.225223 1.341434 22 C 1.715279 6.012134 10.129812 5.047059 5.833045 23 C 7.480523 3.588225 1.340397 4.991880 4.852344 24 C 3.981053 7.642335 11.096883 5.128687 6.701451 25 C 7.009141 4.999195 6.173543 4.079870 2.086760 26 C 4.698481 8.732787 12.401808 6.498270 7.843932 27 C 4.972881 8.058263 11.025082 4.852142 6.793182 28 C 6.073749 10.007892 13.503534 7.428451 8.888773 29 C 6.290304 9.423169 12.245556 6.034614 7.973636 30 C 6.755952 10.316550 13.431546 7.228120 8.945290 31 C 8.189648 11.715473 14.696644 8.467225 10.207192 32 H 2.789401 2.388173 6.068931 3.304410 4.041785 33 H 3.266446 3.868705 7.410776 2.536657 2.078903 34 H 3.217473 2.282727 6.429207 3.350221 2.061179 35 H 4.400459 4.968955 6.901831 2.509190 5.191923 36 H 4.818614 3.952722 5.428882 3.121358 5.134180 37 H 3.891804 4.676019 7.063266 3.836992 5.915729 38 H 5.159606 4.537277 6.319982 0.973348 2.547326 39 H 6.418941 4.489454 4.494670 2.348245 3.909394 40 H 6.954104 2.580211 2.608368 5.832392 4.986630 41 H 8.326048 5.190393 2.590282 4.773604 5.423582 42 H 5.677798 2.970097 5.834043 4.872673 2.128585 43 H 2.451422 6.819059 11.090073 6.079151 6.630842 44 H 7.964993 5.998293 6.591632 4.683072 3.127526 45 H 4.424150 8.706196 12.639471 6.988204 8.073535 46 H 4.904776 7.434252 10.098645 3.923719 6.121090 47 H 6.774659 10.869785 14.500047 8.468477 9.801808 48 H 7.116446 9.900741 12.364543 6.202412 8.289039 6 7 8 9 10 6 N 0.000000 7 N 5.225419 0.000000 8 N 7.050244 2.253771 0.000000 9 N 7.614865 10.960833 13.052426 0.000000 10 C 3.212900 2.969901 4.411959 10.375031 0.000000 11 C 2.488289 4.469062 5.834423 10.046982 1.555570 12 C 3.591438 2.427743 3.601603 10.460585 1.547727 13 C 4.647697 3.294059 4.151042 11.797944 1.531820 14 C 2.992499 5.403139 6.895981 10.063052 2.546810 15 C 1.296342 4.946026 6.476616 8.869424 2.534462 16 C 5.514788 4.082695 4.243425 12.911760 2.561604 17 C 5.450040 3.618988 4.525383 12.160083 2.551317 18 C 1.380655 6.098930 7.853598 6.862623 4.405105 19 C 6.840174 4.972815 4.702741 14.201564 3.854647 20 C 6.787302 4.587851 4.959829 13.510347 3.842454 21 C 6.101909 2.198886 1.322851 12.518960 3.526172 22 C 2.315797 6.493490 7.948834 7.761801 4.760199 23 C 7.360925 5.157950 5.022090 14.445950 4.320771 24 C 2.460633 6.875621 8.792410 5.387739 5.527056 25 C 6.532779 1.321996 1.355529 12.113414 4.072695 26 C 3.739844 8.073630 9.903262 4.831537 6.815554 27 C 2.842080 6.699762 8.797470 4.832293 5.589328 28 C 4.878055 8.966209 10.884497 3.509092 7.921497 29 C 4.226372 7.747248 9.885535 3.508812 6.890395 30 C 5.071045 8.819304 10.875484 2.595989 7.952699 31 C 6.474993 9.978928 12.060867 1.158047 9.282888 32 H 3.328712 4.933702 5.913536 10.941322 2.140811 33 H 3.035534 2.721104 4.204856 9.489986 2.159682 34 H 3.997260 3.302533 3.914458 11.068140 2.200613 35 H 2.751943 5.337226 7.093659 9.272376 2.809935 36 H 4.032511 5.492108 6.787134 11.025453 2.769146 37 H 3.215180 6.409170 7.848732 10.085290 3.494351 38 H 3.798423 2.055018 4.152589 9.742248 1.936750 39 H 5.212526 3.576003 4.907036 11.446038 2.725053 40 H 7.583226 5.776666 5.184866 15.052237 4.715167 41 H 7.523282 5.202284 5.604295 13.909085 4.717950 42 H 6.401551 3.226319 2.155171 13.074780 3.916601 43 H 3.358696 7.324088 8.676473 7.724944 5.770659 44 H 7.265903 2.101911 2.150991 12.362559 4.910834 45 H 4.092474 8.464524 10.136277 5.635982 7.100417 46 H 2.469790 5.934519 8.094129 5.651523 4.806222 47 H 5.842808 9.923127 11.779283 3.488882 8.902573 48 H 4.861668 7.895745 10.096914 3.487790 7.224905 11 12 13 14 15 11 C 0.000000 12 C 2.543244 0.000000 13 C 2.521242 2.530145 0.000000 14 C 1.530757 3.902237 3.059867 0.000000 15 C 1.507536 2.889446 3.861673 2.489880 0.000000 16 C 3.167240 3.064972 1.393639 3.840847 4.494064 17 C 3.548583 3.660856 1.395491 3.583347 4.888746 18 C 3.670974 4.425037 5.880437 4.269869 2.216359 19 C 4.441307 4.372698 2.449608 4.854251 5.829406 20 C 4.723093 4.816312 2.436798 4.643024 6.144927 21 C 4.797904 2.527943 3.431147 6.002941 5.393944 22 C 3.914108 4.506128 6.162231 4.777043 2.434727 23 C 5.056845 5.074203 2.788950 5.161964 6.512711 24 C 4.940059 5.572628 7.019690 5.312343 3.585327 25 C 5.598233 3.473854 4.010398 6.515943 6.180181 26 C 6.159278 6.718086 8.317134 6.569267 4.720253 27 C 5.225258 5.824593 7.024788 5.364736 4.127754 28 C 7.354400 7.857638 9.422495 7.643517 5.971434 29 C 6.588638 7.106321 8.299026 6.631763 5.513398 30 C 7.537523 8.025809 9.413634 7.669421 6.301426 31 C 8.921442 9.363778 10.722217 8.981428 7.721564 32 H 1.095001 2.806562 2.643463 2.158924 2.117174 33 H 2.859297 1.092727 3.455211 4.189728 2.642435 34 H 2.721665 1.089878 2.897604 4.203665 3.033405 35 H 2.160560 4.172263 3.510034 1.090488 2.737888 36 H 2.170087 4.239849 2.691079 1.092347 3.443576 37 H 2.162240 4.697344 4.010163 1.092017 2.722418 38 H 3.227527 2.449987 2.685903 3.766338 3.750261 39 H 3.735096 3.917196 2.133568 3.577485 4.908418 40 H 5.159422 5.044436 3.426073 5.645929 6.479873 41 H 5.604069 5.735675 3.423558 5.339429 6.999090 42 H 4.942004 2.860815 3.752123 6.229880 5.528734 43 H 4.948869 5.363837 7.158914 5.825761 3.494292 44 H 6.457701 4.456948 4.797618 7.243119 7.037784 45 H 6.334143 6.888236 8.583665 6.863306 4.839130 46 H 4.580924 5.215486 6.173601 4.623201 3.728008 47 H 8.291581 8.765694 10.410323 8.612269 6.866420 48 H 7.060395 7.543430 8.550294 6.972406 6.151237 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634357 6.767528 0.000000 19 C 1.383897 2.789575 7.991701 0.000000 20 C 2.756177 1.392117 8.106936 2.428077 0.000000 21 C 3.402123 4.185279 6.869977 4.129219 4.805059 22 C 6.652187 7.247103 1.368375 8.007802 8.521449 23 C 2.362380 2.386051 8.617138 1.386679 1.385388 24 C 7.910914 7.745815 1.475048 9.258172 9.116981 25 C 4.534290 4.153474 7.384574 5.130825 4.785836 26 C 9.125833 9.106628 2.508049 10.487310 10.473700 27 C 8.099296 7.516232 2.484394 9.395434 8.888558 28 C 10.321825 10.101038 3.778909 11.674712 11.479471 29 C 9.422791 8.687770 3.763814 10.700573 10.047393 30 C 10.454159 9.913477 4.266659 11.770932 11.286173 31 C 11.808158 11.139185 5.704585 13.109479 12.500507 32 H 2.765963 3.846636 4.315004 3.985912 4.811541 33 H 4.123120 4.470999 3.659833 5.449164 5.722600 34 H 2.942027 4.210133 4.680857 4.229885 5.209941 35 H 4.551462 3.774436 4.071501 5.567617 4.933480 36 H 3.381208 2.958787 5.335362 4.156276 3.803235 37 H 4.574398 4.589648 4.290038 5.532082 5.540542 38 H 3.962677 2.851455 4.917953 5.012589 4.165491 39 H 3.355063 1.083638 6.547199 3.873177 2.148345 40 H 2.153590 3.872209 8.656480 1.082680 3.413394 41 H 3.839216 2.167389 8.869630 3.400558 1.083203 42 H 3.335545 4.693681 7.095093 3.997546 5.204920 43 H 7.567740 8.282182 2.213692 8.914848 9.544953 44 H 5.408537 4.672768 8.125192 5.877483 5.188391 45 H 9.249269 9.498284 2.735436 10.614104 10.840240 46 H 7.330610 6.551137 2.673431 8.581824 7.912466 47 H 11.257851 11.134445 4.655182 12.619678 12.511566 48 H 9.761974 8.771652 4.633877 10.984070 10.096355 21 22 23 24 25 21 C 0.000000 22 C 6.837806 0.000000 23 C 4.756531 8.826132 0.000000 24 C 7.934538 2.536667 9.768388 0.000000 25 C 2.091530 7.702338 5.217775 8.162946 0.000000 26 C 9.018439 3.022564 11.072189 1.401369 9.328449 27 C 8.100186 3.766753 9.714143 1.400860 7.980494 28 C 10.094748 4.404361 12.174970 2.421965 10.202597 29 C 9.280994 4.948083 10.948978 2.422033 8.981928 30 C 10.212459 5.203006 12.118534 2.791750 10.044319 31 C 11.474801 6.616753 13.395558 4.229692 11.163271 32 H 4.769742 4.230483 4.838639 5.697223 5.924834 33 H 3.245730 3.817286 6.102043 4.692513 3.888684 34 H 2.642749 4.444843 5.188101 5.972044 4.134698 35 H 6.321326 4.870027 5.694124 4.863495 6.510857 36 H 5.984507 5.798456 4.302522 6.375360 6.461732 37 H 6.875128 4.677801 5.930655 5.330824 7.535780 38 H 3.770859 5.622302 5.056985 5.623103 3.250994 39 H 4.680497 7.217187 3.372257 7.354256 4.238031 40 H 4.581380 8.524493 2.163059 9.986842 5.829486 41 H 5.641838 9.388825 2.141541 9.781195 5.300064 42 H 1.081185 6.861973 4.882226 8.273738 3.152448 43 H 7.557571 1.079923 9.796750 2.941680 8.488382 44 H 3.135873 8.551690 5.751226 8.775007 1.080506 45 H 9.163078 2.726949 11.317275 2.161998 9.695001 46 H 7.454762 4.031092 8.803331 2.146695 7.218682 47 H 10.969236 5.068164 13.169616 3.406309 11.139405 48 H 9.610122 5.890329 11.100744 3.406711 9.086043 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385765 2.791379 0.000000 29 C 2.790978 1.386785 2.428618 0.000000 30 C 2.407464 2.407681 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455584 2.455183 1.437942 32 H 6.805498 6.152563 8.075680 7.531580 8.391766 33 H 5.792743 4.971554 6.892163 6.215876 7.072986 34 H 7.002946 6.439597 8.235316 7.760875 8.568174 35 H 6.183839 4.662535 7.124290 5.845883 6.978334 36 H 7.651058 6.349485 8.708723 7.585024 8.678839 37 H 6.461405 5.534717 7.555051 6.775453 7.690740 38 H 6.962049 5.267182 7.824833 6.357140 7.560710 39 H 8.745066 6.945555 9.631547 8.025164 9.310946 40 H 11.157768 10.230816 12.393535 11.562789 12.578031 41 H 11.162454 9.422365 12.094524 10.502160 11.793650 42 H 9.287875 8.600750 10.443801 9.836248 10.691826 43 H 2.916105 4.304229 4.246773 5.302403 5.276881 44 H 9.947229 8.448557 10.720563 9.341039 10.442349 45 H 1.084503 3.404051 2.133950 3.875355 3.386132 46 H 3.394489 1.083542 3.874842 2.148428 3.394315 47 H 2.149175 3.875445 1.084099 3.409335 2.156950 48 H 3.875153 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800993 0.000000 33 H 8.398611 3.329178 0.000000 34 H 9.946863 2.562150 1.782539 0.000000 35 H 8.226920 3.061649 4.269595 4.699686 0.000000 36 H 9.963413 2.502390 4.747980 4.521855 1.777480 37 H 9.003345 2.488094 4.909163 4.831492 1.774752 38 H 8.741183 4.038719 2.568006 3.507107 3.450675 39 H 10.467937 4.301048 4.513786 4.670740 3.444610 40 H 13.943071 4.520721 6.127513 4.696270 6.453752 41 H 12.943866 5.785740 6.577197 6.217370 5.484680 42 H 12.000865 4.678413 3.636464 2.534658 6.707169 43 H 6.618945 5.166570 4.632183 5.206681 5.932625 44 H 11.473190 6.864974 4.778306 5.186494 7.124806 45 H 4.587351 6.825780 5.997266 7.006994 6.639231 46 H 4.600701 5.592644 4.467928 5.939688 3.822206 47 H 2.674355 8.951041 7.786886 9.075405 8.138994 48 H 2.673183 8.068017 6.701505 8.300734 6.074298 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963805 4.801226 0.000000 39 H 3.095549 4.632673 2.389889 0.000000 40 H 4.975518 6.200941 5.988351 4.955792 0.000000 41 H 4.460481 6.230141 4.724758 2.501791 4.297664 42 H 6.205211 6.991469 4.582158 5.346222 4.212480 43 H 6.842708 5.654936 6.600629 8.272145 9.365404 44 H 7.148510 8.296881 3.768040 4.598893 6.604797 45 H 7.950761 6.661075 7.482140 9.248881 11.196747 46 H 5.533445 4.945465 4.345847 5.923659 9.468833 47 H 9.688983 8.460544 8.859114 10.691154 13.301385 48 H 7.840541 7.199224 6.449615 8.003782 11.902836 41 42 43 44 45 41 H 0.000000 42 H 6.127857 0.000000 43 H 10.431205 7.513222 0.000000 44 H 5.502899 4.168881 9.341045 0.000000 45 H 11.600609 9.310760 2.267099 10.393088 0.000000 46 H 8.400486 8.022670 4.774047 7.655125 4.295410 47 H 13.147658 11.271501 4.702749 11.667872 2.461257 48 H 10.446540 10.255880 6.322273 9.330648 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484588 4.301956 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894095 0.0617389 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6634036014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= 0.000000 0.000004 0.000002 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 896. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3412 3211. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 896. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2631 2174. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 5 cycles NFock= 5 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 0.000000391 -0.000003115 -0.000002317 2 9 0.000000478 -0.000002437 -0.000000178 3 9 -0.000000529 0.000001255 0.000000554 4 8 -0.000000208 0.000001425 0.000000318 5 7 -0.000000803 -0.000001110 0.000002751 6 7 -0.000000003 -0.000000276 -0.000001079 7 7 -0.000000044 -0.000000001 0.000003683 8 7 -0.000000131 -0.000001420 0.000005036 9 7 -0.000000699 0.000002691 -0.000001022 10 6 0.000000353 -0.000000072 0.000000563 11 6 0.000000115 -0.000000046 -0.000001398 12 6 0.000000539 -0.000001167 0.000001465 13 6 -0.000000547 0.000000259 -0.000000011 14 6 -0.000000052 0.000000687 -0.000002859 15 6 0.000000621 -0.000001106 -0.000001729 16 6 0.000000449 -0.000000920 0.000000529 17 6 -0.000000480 0.000001925 0.000000593 18 6 0.000000151 -0.000000842 -0.000001729 19 6 -0.000000222 -0.000000579 -0.000000138 20 6 -0.000000633 0.000002188 0.000000666 21 6 0.000000900 -0.000001870 0.000004251 22 6 0.000000993 -0.000002982 -0.000001816 23 6 0.000000186 0.000001042 0.000000740 24 6 0.000000220 -0.000000419 -0.000001523 25 6 -0.000000326 0.000000214 0.000005819 26 6 0.000000615 -0.000000972 -0.000002141 27 6 -0.000000198 0.000001436 -0.000001477 28 6 -0.000000264 -0.000000486 -0.000001636 29 6 -0.000000325 0.000001950 -0.000000634 30 6 -0.000000041 0.000001395 -0.000001623 31 6 -0.000000260 0.000002140 -0.000001284 32 1 0.000000396 -0.000001459 -0.000001782 33 1 0.000000160 -0.000001428 0.000001788 34 1 0.000000317 -0.000002681 0.000000944 35 1 -0.000000269 0.000002030 -0.000002339 36 1 -0.000000160 0.000001483 -0.000002721 37 1 0.000000067 0.000000682 -0.000004079 38 1 -0.000000511 0.000001621 0.000001897 39 1 -0.000000540 0.000002982 0.000000952 40 1 0.000000423 -0.000001624 0.000000212 41 1 -0.000000769 0.000003503 0.000000999 42 1 0.000000179 -0.000003139 0.000003383 43 1 0.000001001 -0.000003747 -0.000002080 44 1 -0.000000630 0.000001018 0.000006231 45 1 0.000000650 -0.000002370 -0.000002295 46 1 -0.000000223 0.000001942 -0.000000760 47 1 0.000000374 -0.000000993 -0.000002082 48 1 -0.000000711 0.000003388 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 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 0.000000348 RMS 0.000000110 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= 3.55D-11 DEPred=-1.02D-10 R=-3.46D-01 Trust test=-3.46D-01 RLast= 3.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00120 0.00256 0.00318 0.00469 0.00568 Eigenvalues --- 0.00838 0.00961 0.01310 0.01494 0.01502 Eigenvalues --- 0.01597 0.01835 0.01937 0.02090 0.02108 Eigenvalues --- 0.02148 0.02153 0.02185 0.02190 0.02196 Eigenvalues --- 0.02202 0.02209 0.02217 0.02239 0.02243 Eigenvalues --- 0.02273 0.02282 0.02288 0.02309 0.02479 Eigenvalues --- 0.02505 0.02664 0.02732 0.02858 0.04075 Eigenvalues --- 0.04884 0.05113 0.05364 0.05636 0.05689 Eigenvalues --- 0.05724 0.05832 0.06716 0.06994 0.07144 Eigenvalues --- 0.07817 0.08470 0.08713 0.09218 0.12312 Eigenvalues --- 0.13921 0.14858 0.15179 0.15968 0.15991 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16012 Eigenvalues --- 0.16035 0.16046 0.16101 0.16303 0.17262 Eigenvalues --- 0.17719 0.20014 0.20376 0.20514 0.22073 Eigenvalues --- 0.22448 0.22752 0.23095 0.23754 0.24098 Eigenvalues --- 0.24228 0.24593 0.24924 0.24998 0.25148 Eigenvalues --- 0.25492 0.25977 0.26341 0.27031 0.27906 Eigenvalues --- 0.28430 0.29114 0.30023 0.31159 0.31688 Eigenvalues --- 0.32488 0.33777 0.34103 0.34109 0.34558 Eigenvalues --- 0.34573 0.34631 0.34946 0.34987 0.35200 Eigenvalues --- 0.35471 0.35489 0.35541 0.35626 0.35658 Eigenvalues --- 0.35704 0.35813 0.35927 0.36237 0.36462 Eigenvalues --- 0.37336 0.40237 0.41034 0.42087 0.42554 Eigenvalues --- 0.42929 0.43439 0.44349 0.46074 0.46139 Eigenvalues --- 0.46541 0.46815 0.47330 0.47524 0.47660 Eigenvalues --- 0.48080 0.49338 0.49924 0.50371 0.52263 Eigenvalues --- 0.52919 0.53330 0.55223 0.56554 0.60532 Eigenvalues --- 0.63416 0.65990 1.30267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.74782436D-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: 0.64022 0.35978 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 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-3.13882 D115 3.13973 0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.789795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757907 -1.550583 2.613066 2 9 0 -3.555501 -0.924470 1.740384 3 9 0 -6.938747 -0.986766 -1.491305 4 8 0 -0.783487 0.306912 -1.221763 5 7 0 -2.203925 2.004668 0.784531 6 7 0 1.569239 -1.036897 0.238652 7 7 0 -1.994781 2.742625 -0.325259 8 7 0 -3.829883 3.466284 0.764787 9 7 0 8.696922 0.780224 -1.731216 10 6 0 -1.506683 -0.179453 -0.116640 11 6 0 -0.867550 -1.537799 0.291037 12 6 0 -1.387858 0.834095 1.047001 13 6 0 -2.976271 -0.397506 -0.489792 14 6 0 -0.783501 -2.491126 -0.903669 15 6 0 0.498761 -1.349449 0.899628 16 6 0 -3.934638 -0.764435 0.453142 17 6 0 -3.420289 -0.237493 -1.803047 18 6 0 2.669156 -0.932614 1.066610 19 6 0 -5.270058 -0.968555 0.152875 20 6 0 -4.752045 -0.433290 -2.158123 21 6 0 -3.306766 2.438580 1.412945 22 6 0 2.416280 -1.173670 2.389635 23 6 0 -5.651818 -0.795553 -1.168945 24 6 0 3.973947 -0.574158 0.479415 25 6 0 -2.993623 3.608027 -0.292585 26 6 0 5.158128 -0.666437 1.223080 27 6 0 4.034341 -0.131988 -0.848458 28 6 0 6.375396 -0.316950 0.660531 29 6 0 5.247161 0.218508 -1.422388 30 6 0 6.421047 0.127697 -0.666437 31 6 0 7.681714 0.489131 -1.256149 32 1 0 -1.519441 -1.969357 1.057734 33 1 0 -0.343546 1.144345 1.131922 34 1 0 -1.718964 0.407376 1.993634 35 1 0 -0.125217 -2.073285 -1.666056 36 1 0 -1.773575 -2.651030 -1.336572 37 1 0 -0.383532 -3.455348 -0.583044 38 1 0 -1.026600 1.241752 -1.341670 39 1 0 -2.695079 0.039448 -2.559119 40 1 0 -5.980301 -1.249112 0.920364 41 1 0 -5.093613 -0.310090 -3.178654 42 1 0 -3.674832 1.985528 2.323018 43 1 0 3.095585 -1.143334 3.228598 44 1 0 -3.115168 4.364798 -1.054173 45 1 0 5.135390 -1.024988 2.246345 46 1 0 3.117489 -0.064758 -1.421978 47 1 0 7.289596 -0.391560 1.238408 48 1 0 5.290829 0.562872 -2.449521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445119 0.000000 3 F 8.740837 4.679107 0.000000 4 O 4.531235 4.239656 6.295513 0.000000 5 N 4.975519 3.364560 6.045382 2.987513 0.000000 6 N 2.561245 5.341423 8.682228 3.077978 4.877075 7 N 5.885803 4.488910 6.301652 2.864201 1.349057 8 N 7.045062 4.506196 5.880871 4.817525 2.186425 9 N 9.345235 12.848342 15.737025 9.505879 11.254186 10 C 3.802586 2.863782 5.661164 1.407430 2.463460 11 C 2.834447 3.114781 6.351363 2.387172 3.818180 12 C 3.569811 2.876110 6.369529 2.406341 1.450895 13 C 4.990130 2.363660 4.129343 2.416668 2.826810 14 C 3.953225 4.138770 6.363605 2.816061 5.007972 15 C 1.744557 4.162274 7.820782 2.981274 4.309044 16 C 5.225254 1.351425 3.585384 3.725968 3.282242 17 C 6.219612 3.611942 3.610836 2.754450 3.633508 18 C 2.535012 6.261022 9.942719 4.323635 5.696851 19 C 6.536639 2.337056 2.342687 4.862691 4.317431 20 C 7.373748 4.107473 2.352159 4.144167 4.593013 21 C 5.820247 3.388095 5.775721 4.225237 1.341433 22 C 1.715280 6.012138 10.129815 5.047061 5.833051 23 C 7.480524 3.588225 1.340398 4.991880 4.852347 24 C 3.981054 7.642340 11.096886 5.128691 6.701458 25 C 7.009140 4.999220 6.173578 4.079882 2.086759 26 C 4.698481 8.732784 12.401809 6.498265 7.843911 27 C 4.972885 8.058278 11.025088 4.852160 6.793225 28 C 6.073749 10.007891 13.503535 7.428448 8.888758 29 C 6.290307 9.423183 12.245562 6.034631 7.973677 30 C 6.755954 10.316557 13.431550 7.228126 8.945304 31 C 8.189649 11.715481 14.696648 8.467232 10.207207 32 H 2.789398 2.388167 6.068934 3.304411 4.041785 33 H 3.266439 3.868705 7.410778 2.536666 2.078904 34 H 3.217482 2.282722 6.429196 3.350222 2.061178 35 H 4.400456 4.968950 6.901830 2.509193 5.191926 36 H 4.818613 3.952712 5.428878 3.121358 5.134180 37 H 3.891803 4.676008 7.063262 3.836995 5.915730 38 H 5.159606 4.537281 6.319982 0.973348 2.547325 39 H 6.418941 4.489454 4.494671 2.348242 3.909388 40 H 6.954105 2.580209 2.608369 5.832392 4.986637 41 H 8.326051 5.190393 2.590282 4.773604 5.423581 42 H 5.677797 2.970150 5.834101 4.872689 2.128585 43 H 2.451422 6.819064 11.090077 6.079155 6.630851 44 H 7.964991 5.998317 6.591668 4.683083 3.127525 45 H 4.424148 8.706187 12.639472 6.988192 8.073490 46 H 4.904782 7.434275 10.098653 3.923753 6.121164 47 H 6.774657 10.869780 14.500047 8.468469 9.801778 48 H 7.116450 9.900760 12.364550 6.202437 8.289101 6 7 8 9 10 6 N 0.000000 7 N 5.225420 0.000000 8 N 7.050247 2.253771 0.000000 9 N 7.614866 10.960851 13.052425 0.000000 10 C 3.212902 2.969899 4.411980 10.375038 0.000000 11 C 2.488290 4.469060 5.834441 10.046983 1.555570 12 C 3.591442 2.427744 3.601604 10.460601 1.547727 13 C 4.647699 3.294057 4.151084 11.797950 1.531822 14 C 2.992501 5.403138 6.896008 10.063051 2.546810 15 C 1.296341 4.946026 6.476622 8.869425 2.534463 16 C 5.514789 4.082697 4.243475 12.911766 2.561604 17 C 5.450043 3.618982 4.525428 12.160087 2.551318 18 C 1.380655 6.098934 7.853593 6.862624 4.405107 19 C 6.840176 4.972817 4.702801 14.201569 3.854648 20 C 6.787304 4.587846 4.959886 13.510351 3.842455 21 C 6.101911 2.198886 1.322852 12.518962 3.526190 22 C 2.315797 6.493495 7.948828 7.761803 4.760202 23 C 7.360926 5.157948 5.022153 14.445953 4.320771 24 C 2.460633 6.875629 8.792405 5.387739 5.527059 25 C 6.532782 1.321996 1.355529 12.113421 4.072708 26 C 3.739848 8.073609 9.903219 4.831538 6.815549 27 C 2.842076 6.699810 8.797508 4.832293 5.589344 28 C 4.878058 8.966195 10.884459 3.509093 7.921494 29 C 4.226370 7.747295 9.885571 3.508811 6.890410 30 C 5.071046 8.819320 10.875483 2.595989 7.952705 31 C 6.474994 9.978945 12.060866 1.158047 9.282894 32 H 3.328711 4.933699 5.913557 10.941321 2.140811 33 H 3.035539 2.721112 4.204846 9.490006 2.159684 34 H 3.997270 3.302533 3.914455 11.068162 2.200610 35 H 2.751943 5.337227 7.093686 9.272373 2.809936 36 H 4.032513 5.492104 6.787168 11.025451 2.769145 37 H 3.215184 6.409169 7.848757 10.085288 3.494352 38 H 3.798425 2.055015 4.152602 9.742260 1.936750 39 H 5.212527 3.575991 4.907070 11.446041 2.725051 40 H 7.583226 5.776669 5.184927 15.052241 4.715167 41 H 7.523285 5.202276 5.604350 13.909088 4.717950 42 H 6.401556 3.226319 2.155171 13.074780 3.916623 43 H 3.358696 7.324098 8.676466 7.724947 5.770664 44 H 7.265905 2.101911 2.150991 12.362566 4.910846 45 H 4.092481 8.464478 10.136205 5.635982 7.100405 46 H 2.469782 5.934602 8.094207 5.651522 4.806249 47 H 5.842813 9.923096 11.779223 3.488884 8.902566 48 H 4.861663 7.895817 10.096978 3.487790 7.224926 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059866 0.000000 15 C 1.507536 2.889449 3.861675 2.489880 0.000000 16 C 3.167238 3.064972 1.393639 3.840841 4.494065 17 C 3.548586 3.660854 1.395490 3.583350 4.888748 18 C 3.670974 4.425043 5.880440 4.269871 2.216359 19 C 4.441306 4.372698 2.449608 4.854245 5.829408 20 C 4.723095 4.816310 2.436798 4.643025 6.144929 21 C 4.797920 2.527943 3.431183 6.002963 5.393949 22 C 3.914108 4.506135 6.162235 4.777043 2.434727 23 C 5.056846 5.074202 2.788950 5.161961 6.512712 24 C 4.940059 5.572637 7.019694 5.312344 3.585327 25 C 5.598243 3.473856 4.010422 6.515959 6.180185 26 C 6.159283 6.718074 8.317133 6.569285 4.720256 27 C 5.225255 5.824631 7.024800 5.364716 4.127753 28 C 7.354404 7.857631 9.422495 7.643531 5.971436 29 C 6.588636 7.106356 8.299038 6.631746 5.513397 30 C 7.537525 8.025824 9.413640 7.669421 6.301427 31 C 8.921443 9.363794 10.722223 8.981427 7.721564 32 H 1.095001 2.806558 2.643465 2.158924 2.117173 33 H 2.859294 1.092727 3.455213 4.189730 2.642433 34 H 2.721662 1.089878 2.897595 4.203661 3.033412 35 H 2.160560 4.172265 3.510034 1.090488 2.737887 36 H 2.170087 4.239846 2.691076 1.092347 3.443577 37 H 2.162241 4.697344 4.010161 1.092017 2.722420 38 H 3.227527 2.449988 2.685904 3.766340 3.750262 39 H 3.735098 3.917192 2.133567 3.577492 4.908419 40 H 5.159420 5.044435 3.426072 5.645921 6.479872 41 H 5.604073 5.735672 3.423559 5.339432 6.999093 42 H 4.942025 2.860816 3.752164 6.229906 5.528742 43 H 4.948869 5.363847 7.158919 5.825760 3.494292 44 H 6.457711 4.456950 4.797641 7.243136 7.037787 45 H 6.334152 6.888205 8.583660 6.863338 4.839136 46 H 4.580918 5.215548 6.173621 4.623162 3.728005 47 H 8.291587 8.765676 10.410319 8.612291 6.866423 48 H 7.060391 7.543480 8.550310 6.972377 6.151234 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634359 6.767530 0.000000 19 C 1.383897 2.789575 7.991703 0.000000 20 C 2.756178 1.392117 8.106939 2.428078 0.000000 21 C 3.402168 4.185314 6.869974 4.129269 4.805101 22 C 6.652190 7.247106 1.368375 8.007806 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910917 7.745819 1.475049 9.258175 9.116983 25 C 4.534318 4.153500 7.384572 5.130857 4.785867 26 C 9.125831 9.106628 2.508050 10.487310 10.473701 27 C 8.099307 7.516241 2.484395 9.395443 8.888565 28 C 10.321824 10.101038 3.778909 11.674712 11.479472 29 C 9.422802 8.687780 3.763814 10.700582 10.047400 30 C 10.454164 9.913483 4.266661 11.770937 11.286178 31 C 11.808164 11.139190 5.704586 13.109485 12.500511 32 H 2.765962 3.846641 4.315004 3.985913 4.811545 33 H 4.123120 4.471002 3.659837 5.449164 5.722603 34 H 2.942017 4.210124 4.680871 4.229875 5.209931 35 H 4.551459 3.774440 4.071500 5.567614 4.933482 36 H 3.381200 2.958789 5.335363 4.156269 3.803236 37 H 4.574390 4.589651 4.290041 5.532074 5.540543 38 H 3.962678 2.851452 4.917956 5.012590 4.165489 39 H 3.355063 1.083638 6.547200 3.873177 2.148345 40 H 2.153589 3.872209 8.656481 1.082680 3.413394 41 H 3.839217 2.167389 8.869632 3.400558 1.083203 42 H 3.335600 4.693721 7.095090 3.997608 5.204968 43 H 7.567744 8.282186 2.213693 8.914852 9.544958 44 H 5.408563 4.672793 8.125190 5.877514 5.188422 45 H 9.249263 9.498282 2.735437 10.614100 10.840240 46 H 7.330629 6.551152 2.673433 8.581839 7.912477 47 H 11.257846 11.134443 4.655182 12.619675 12.511566 48 H 9.761989 8.771664 4.633878 10.984082 10.096364 21 22 23 24 25 21 C 0.000000 22 C 6.837801 0.000000 23 C 4.756578 8.826135 0.000000 24 C 7.934535 2.536668 9.768391 0.000000 25 C 2.091530 7.702336 5.217809 8.162946 0.000000 26 C 9.018403 3.022560 11.072189 1.401369 9.328415 27 C 8.100223 3.766759 9.714150 1.400860 7.980538 28 C 10.094718 4.404358 12.174971 2.421965 10.202568 29 C 9.281028 4.948087 10.948985 2.422033 8.981971 30 C 10.212460 5.203008 12.118538 2.791751 10.044325 31 C 11.474803 6.616755 13.395562 4.229693 11.163279 32 H 4.769760 4.230482 4.838642 5.697222 5.924845 33 H 3.245718 3.817287 6.102044 4.692523 3.888683 34 H 2.642745 4.444859 5.188090 5.972061 4.134696 35 H 6.321346 4.870025 5.694123 4.863494 6.510874 36 H 5.984534 5.798456 4.302518 6.375360 6.461751 37 H 6.875147 4.677801 5.930651 5.330826 7.535795 38 H 3.770870 5.622306 5.056984 5.623109 3.251003 39 H 4.680522 7.217189 3.372257 7.354258 4.238049 40 H 4.581430 8.524495 2.163060 9.986844 5.829519 41 H 5.641877 9.388828 2.141541 9.781198 5.300093 42 H 1.081185 6.861969 4.882283 8.273735 3.152447 43 H 7.557566 1.079923 9.796754 2.941681 8.488381 44 H 3.135873 8.551688 5.751260 8.775007 1.080506 45 H 9.163015 2.726939 11.317274 2.161998 9.694939 46 H 7.454833 4.031101 8.803342 2.146696 7.218765 47 H 10.969186 5.068159 13.169614 3.406309 11.139355 48 H 9.610180 5.890335 11.100753 3.406711 9.086115 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805502 6.152559 8.075683 7.531577 8.391766 33 H 5.792725 4.971603 6.892154 6.215921 7.073004 34 H 7.002944 6.439637 8.235319 7.760913 8.568195 35 H 6.183855 4.662513 7.124303 5.845864 6.978333 36 H 7.651074 6.349466 8.708736 7.585007 8.678838 37 H 6.461432 5.534688 7.555073 6.775428 7.690739 38 H 6.962038 5.267214 7.824826 6.357170 7.560721 39 H 8.745064 6.945563 9.631546 8.025172 9.310949 40 H 11.157766 10.230824 12.393534 11.562797 12.578035 41 H 11.162456 9.422371 12.094525 10.502165 11.793654 42 H 9.287839 8.600784 10.443771 9.836278 10.691826 43 H 2.916096 4.304239 4.246768 5.302411 5.276884 44 H 9.947192 8.448603 10.720531 9.341084 10.442354 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800993 0.000000 33 H 8.398631 3.329170 0.000000 34 H 9.946885 2.562143 1.782539 0.000000 35 H 8.226917 3.061649 4.269601 4.699685 0.000000 36 H 9.963411 2.502392 4.747981 4.521848 1.777480 37 H 9.003343 2.488094 4.909164 4.831489 1.774752 38 H 8.741195 4.038719 2.568016 3.507107 3.450679 39 H 10.467940 4.301052 4.513788 4.670731 3.444617 40 H 13.943075 4.520719 6.127511 4.696259 6.453746 41 H 12.943869 5.785746 6.577201 6.217360 5.484684 42 H 12.000866 4.678437 3.636449 2.534655 6.707193 43 H 6.618948 5.166568 4.632187 5.206700 5.932623 44 H 11.473197 6.864985 4.778307 5.186492 7.124824 45 H 4.587350 6.825789 5.997223 7.006975 6.639261 46 H 4.600700 5.592637 4.468009 5.939747 3.822158 47 H 2.674357 8.951045 7.786861 9.075397 8.139015 48 H 2.673183 8.068011 6.701570 8.300783 6.074265 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963805 4.801229 0.000000 39 H 3.095555 4.632680 2.389882 0.000000 40 H 4.975508 6.200930 5.988352 4.955792 0.000000 41 H 4.460484 6.230144 4.724755 2.501792 4.297665 42 H 6.205244 6.991494 4.582169 5.346251 4.212544 43 H 6.842707 5.654934 6.600636 8.272148 9.365407 44 H 7.148529 8.296896 3.768049 4.598912 6.604829 45 H 7.950792 6.661125 7.482117 9.248878 11.196742 46 H 5.533408 4.945408 4.345905 5.923672 9.468846 47 H 9.689004 8.460578 8.859098 10.691151 13.301380 48 H 7.840512 7.199181 6.449660 8.003793 11.902848 41 42 43 44 45 41 H 0.000000 42 H 6.127902 0.000000 43 H 10.431209 7.513215 0.000000 44 H 5.502930 4.168881 9.341044 0.000000 45 H 11.600611 9.310698 2.267075 10.393023 0.000000 46 H 8.400493 8.022736 4.774061 7.655212 4.295411 47 H 13.147659 11.271451 4.702738 11.667819 2.461254 48 H 10.446546 10.255933 6.322284 9.330725 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617388 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6613237340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 750. 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 1646. Iteration 1 A^-1*A deviation from orthogonality is 3.88D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000835 -0.000003236 -0.000002027 2 9 0.000000532 -0.000002431 -0.000000135 3 9 -0.000000312 0.000001274 0.000000616 4 8 -0.000000278 0.000001478 0.000000707 5 7 0.000000114 -0.000001158 0.000003111 6 7 0.000000097 -0.000000161 -0.000001558 7 7 -0.000000235 0.000000307 0.000004077 8 7 -0.000000093 -0.000001302 0.000005355 9 7 -0.000000562 0.000002726 -0.000001077 10 6 -0.000000162 0.000000016 0.000000217 11 6 0.000000203 -0.000000350 -0.000001584 12 6 0.000000234 -0.000001433 0.000001478 13 6 -0.000000106 0.000000334 0.000000365 14 6 -0.000000031 0.000001021 -0.000002705 15 6 0.000000346 -0.000001087 -0.000001643 16 6 0.000000157 -0.000000848 0.000000066 17 6 -0.000000362 0.000001907 0.000000743 18 6 0.000000374 -0.000001216 -0.000001616 19 6 0.000000154 -0.000000609 0.000000252 20 6 -0.000000532 0.000002258 0.000000717 21 6 0.000000118 -0.000001977 0.000003840 22 6 0.000000609 -0.000002692 -0.000001952 23 6 -0.000000244 0.000000982 0.000000588 24 6 0.000000154 -0.000000315 -0.000001579 25 6 -0.000000333 0.000000029 0.000005152 26 6 0.000000393 -0.000001091 -0.000002023 27 6 -0.000000147 0.000001340 -0.000001125 28 6 0.000000148 -0.000000319 -0.000001952 29 6 -0.000000334 0.000002087 -0.000000906 30 6 -0.000000202 0.000001263 -0.000001317 31 6 -0.000000324 0.000002100 -0.000001208 32 1 0.000000383 -0.000001419 -0.000001873 33 1 0.000000189 -0.000001447 0.000001574 34 1 0.000000468 -0.000002591 0.000001048 35 1 -0.000000259 0.000002003 -0.000002405 36 1 -0.000000143 0.000001479 -0.000002700 37 1 0.000000108 0.000000648 -0.000004033 38 1 -0.000000451 0.000001528 0.000001874 39 1 -0.000000662 0.000002921 0.000000813 40 1 0.000000315 -0.000001601 0.000000060 41 1 -0.000000771 0.000003490 0.000000978 42 1 0.000000416 -0.000003159 0.000003446 43 1 0.000000867 -0.000003735 -0.000002055 44 1 -0.000000613 0.000001052 0.000006230 45 1 0.000000641 -0.000002388 -0.000002380 46 1 -0.000000363 0.000001950 -0.000000765 47 1 0.000000326 -0.000000997 -0.000002171 48 1 -0.000000664 0.000003370 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001710 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 0.000000035 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 69 DE= -2.55D-11 DEPred=-5.79D-11 R= 4.40D-01 Trust test= 4.40D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00137 0.00253 0.00313 0.00461 0.00574 Eigenvalues --- 0.00824 0.00958 0.01282 0.01476 0.01502 Eigenvalues --- 0.01598 0.01833 0.01939 0.02090 0.02107 Eigenvalues --- 0.02149 0.02154 0.02186 0.02190 0.02195 Eigenvalues --- 0.02202 0.02209 0.02217 0.02238 0.02239 Eigenvalues --- 0.02273 0.02282 0.02285 0.02309 0.02484 Eigenvalues --- 0.02504 0.02650 0.02733 0.02864 0.04077 Eigenvalues --- 0.04890 0.05127 0.05363 0.05636 0.05697 Eigenvalues --- 0.05729 0.05835 0.06712 0.07014 0.07125 Eigenvalues --- 0.07808 0.08442 0.08754 0.09236 0.12265 Eigenvalues --- 0.14072 0.15015 0.15328 0.15961 0.15992 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16011 Eigenvalues --- 0.16035 0.16046 0.16101 0.16298 0.17294 Eigenvalues --- 0.17679 0.19884 0.20478 0.20885 0.22071 Eigenvalues --- 0.22465 0.22757 0.23102 0.23754 0.24093 Eigenvalues --- 0.24221 0.24583 0.24923 0.24998 0.25154 Eigenvalues --- 0.25471 0.25970 0.26330 0.26981 0.27904 Eigenvalues --- 0.28521 0.29076 0.30059 0.31266 0.31679 Eigenvalues --- 0.32589 0.33808 0.34090 0.34162 0.34559 Eigenvalues --- 0.34574 0.34641 0.34936 0.34983 0.35178 Eigenvalues --- 0.35471 0.35489 0.35539 0.35620 0.35666 Eigenvalues --- 0.35704 0.35802 0.35928 0.36249 0.36462 Eigenvalues --- 0.37259 0.40206 0.40940 0.42091 0.42567 Eigenvalues --- 0.42971 0.43462 0.44346 0.46018 0.46103 Eigenvalues --- 0.46575 0.46806 0.47284 0.47512 0.47664 Eigenvalues --- 0.48067 0.49343 0.49924 0.50253 0.52303 Eigenvalues --- 0.52917 0.53279 0.55223 0.56554 0.60522 Eigenvalues --- 0.63467 0.65958 1.30280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.53000313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37399766D-03 Quartic linear search produced a step of -0.31548. Iteration 1 RMS(Cart)= 0.00001663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 0.00000 -0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 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 2.04760 0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56114 0.00000 -0.00000 0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 -0.00000 1.79207 A9 1.87174 0.00000 -0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 0.00000 1.92839 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 -0.00000 0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 -0.00000 0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 -0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 -0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 0.00000 -0.00000 2.18059 A39 2.07455 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0.00000 1.92125 A58 2.10964 -0.00000 -0.00000 -0.00000 -0.00000 2.10963 A59 2.25226 0.00000 -0.00000 0.00000 0.00000 2.25226 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 -0.00000 -0.00000 0.00000 0.00000 2.13463 A63 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 -0.00000 0.00000 0.00000 2.08539 A65 2.07988 -0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 0.00000 0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 -0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09990 0.00000 -0.00000 0.00000 0.00000 2.09990 A71 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 0.00000 -0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 -0.00000 0.00000 0.00000 2.08683 A76 2.10250 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0.01402 D10 -1.01987 -0.00000 -0.00000 -0.00001 -0.00001 -1.01988 D11 1.05748 -0.00000 -0.00000 -0.00001 -0.00001 1.05747 D12 3.12683 -0.00000 -0.00000 -0.00001 -0.00001 3.12682 D13 1.96649 -0.00000 -0.00001 -0.00002 -0.00004 1.96645 D14 -2.23934 -0.00000 -0.00002 -0.00002 -0.00004 -2.23938 D15 -0.16999 -0.00000 -0.00002 -0.00002 -0.00004 -0.17003 D16 -0.01983 0.00000 -0.00000 -0.00000 -0.00000 -0.01983 D17 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D18 -3.01907 0.00000 0.00001 0.00001 0.00002 -3.01905 D19 0.12971 0.00000 0.00001 0.00001 0.00002 0.12973 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D21 3.14033 0.00000 -0.00000 -0.00000 -0.00000 3.14033 D22 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D25 3.13231 0.00000 -0.00000 -0.00000 -0.00000 3.13231 D26 0.01600 -0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13318 0.00000 -0.00000 0.00000 0.00000 -3.13318 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92887 -0.00000 0.00000 -0.00001 -0.00001 -0.92888 D31 1.22448 -0.00000 0.00000 -0.00001 -0.00001 1.22447 D32 -3.00920 -0.00000 0.00000 -0.00001 -0.00001 -3.00921 D33 -2.99495 -0.00000 0.00000 -0.00001 -0.00001 -2.99496 D34 -0.84161 -0.00000 0.00000 -0.00001 -0.00001 -0.84161 D35 1.20790 -0.00000 0.00000 -0.00001 -0.00001 1.20790 D36 1.16507 -0.00000 0.00000 -0.00001 -0.00001 1.16506 D37 -2.96477 -0.00000 0.00000 -0.00001 -0.00001 -2.96477 D38 -0.91526 -0.00000 0.00000 -0.00001 -0.00001 -0.91527 D39 1.29053 0.00000 0.00000 0.00000 0.00000 1.29053 D40 -0.78989 -0.00000 0.00000 0.00000 0.00000 -0.78989 D41 -2.90117 -0.00000 0.00000 0.00000 0.00000 -2.90117 D42 -2.94490 0.00000 0.00000 0.00000 0.00000 -2.94490 D43 1.25786 0.00000 0.00000 0.00000 0.00000 1.25786 D44 -0.85342 0.00000 0.00000 0.00000 0.00000 -0.85341 D45 -0.83210 0.00000 0.00000 0.00000 0.00000 -0.83210 D46 -2.91253 -0.00000 0.00000 0.00000 0.00000 -2.91252 D47 1.25938 -0.00000 0.00000 0.00000 0.00000 1.25939 D48 -3.04267 -0.00000 0.00000 -0.00000 -0.00000 -3.04268 D49 0.10015 0.00000 0.00000 -0.00000 -0.00000 0.10015 D50 1.18219 -0.00000 0.00000 -0.00000 -0.00000 1.18218 D51 -1.95817 -0.00000 0.00000 -0.00000 -0.00000 -1.95817 D52 -0.93663 0.00000 0.00000 -0.00000 -0.00000 -0.93663 D53 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20620 D54 1.10610 0.00000 -0.00000 -0.00000 -0.00000 1.10610 D55 -0.99505 0.00000 -0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08736 0.00000 -0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 -0.00000 -0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 -0.00000 -0.00000 -0.00000 -0.00000 3.11899 D59 1.02668 -0.00000 -0.00000 -0.00000 -0.00000 1.02667 D60 -3.12888 -0.00000 -0.00000 -0.00000 -0.00000 -3.12888 D61 1.05316 -0.00000 -0.00000 -0.00000 -0.00000 1.05316 D62 -1.03916 -0.00000 -0.00000 -0.00000 -0.00000 -1.03916 D63 1.86193 -0.00000 -0.00000 -0.00000 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-0.00000 0.00140 D82 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D84 -0.00701 0.00000 -0.00000 0.00000 0.00000 -0.00701 D85 0.00516 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12664 0.00000 0.00000 -0.00000 -0.00000 -3.12664 D87 3.13889 0.00000 -0.00000 0.00000 0.00000 3.13890 D88 0.00710 0.00000 -0.00000 -0.00000 -0.00000 0.00710 D89 -2.95708 -0.00000 0.00002 -0.00002 -0.00001 -2.95708 D90 0.18459 -0.00000 0.00002 -0.00002 -0.00001 0.18458 D91 0.19267 -0.00000 0.00002 -0.00003 -0.00001 0.19267 D92 -2.94885 -0.00000 0.00002 -0.00003 -0.00001 -2.94885 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 -0.00219 0.00000 -0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 0.00000 -0.00000 -0.00000 0.02108 D103 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12058 -0.00000 0.00000 -0.00000 -0.00000 -3.12058 D105 3.13518 0.00000 -0.00000 0.00000 0.00000 3.13518 D106 -0.00353 0.00000 -0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 -0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 -0.00000 -0.00000 0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 -0.00000 -0.00000 0.00000 0.00000 3.12437 D112 -0.01067 0.00000 -0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000082 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.957216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550571 2.613071 2 9 0 -3.555503 -0.924477 1.740381 3 9 0 -6.938738 -0.986760 -1.491319 4 8 0 -0.783480 0.306924 -1.221749 5 7 0 -2.203931 2.004668 0.784545 6 7 0 1.569242 -1.036895 0.238654 7 7 0 -1.994777 2.742636 -0.325236 8 7 0 -3.829919 3.466252 0.764773 9 7 0 8.696926 0.780202 -1.731232 10 6 0 -1.506681 -0.179446 -0.116631 11 6 0 -0.867548 -1.537793 0.291044 12 6 0 -1.387861 0.834097 1.047014 13 6 0 -2.976266 -0.397499 -0.489790 14 6 0 -0.783501 -2.491119 -0.903663 15 6 0 0.498765 -1.349443 0.899633 16 6 0 -3.934636 -0.764435 0.453138 17 6 0 -3.420281 -0.237479 -1.803045 18 6 0 2.669160 -0.932610 1.066611 19 6 0 -5.270054 -0.968556 0.152866 20 6 0 -4.752035 -0.433276 -2.158127 21 6 0 -3.306797 2.438553 1.412935 22 6 0 2.416284 -1.173659 2.389638 23 6 0 -5.651810 -0.795547 -1.168954 24 6 0 3.973951 -0.574158 0.479413 25 6 0 -2.993637 3.608018 -0.292580 26 6 0 5.158131 -0.666428 1.223079 27 6 0 4.034345 -0.132002 -0.848466 28 6 0 6.375399 -0.316947 0.660527 29 6 0 5.247164 0.218488 -1.422399 30 6 0 6.421050 0.127685 -0.666446 31 6 0 7.681717 0.489113 -1.256162 32 1 0 -1.519437 -1.969350 1.057742 33 1 0 -0.343551 1.144351 1.131937 34 1 0 -1.718968 0.407375 1.993645 35 1 0 -0.125220 -2.073277 -1.666052 36 1 0 -1.773576 -2.651026 -1.336562 37 1 0 -0.383530 -3.455341 -0.583039 38 1 0 -1.026593 1.241764 -1.341653 39 1 0 -2.695069 0.039468 -2.559114 40 1 0 -5.980300 -1.249119 0.920351 41 1 0 -5.093600 -0.310069 -3.178658 42 1 0 -3.674875 1.985488 2.322996 43 1 0 3.095590 -1.143320 3.228600 44 1 0 -3.115179 4.364793 -1.054165 45 1 0 5.135393 -1.024967 2.246348 46 1 0 3.117493 -0.064780 -1.421986 47 1 0 7.289599 -0.391549 1.238404 48 1 0 5.290832 0.562840 -2.449536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740843 4.679108 0.000000 4 O 4.531228 4.239655 6.295513 0.000000 5 N 4.975515 3.364559 6.045378 2.987512 0.000000 6 N 2.561245 5.341426 8.682226 3.077975 4.877083 7 N 5.885794 4.488915 6.301658 2.864205 1.349058 8 N 7.045063 4.506175 5.880818 4.817511 2.186425 9 N 9.345235 12.848348 15.737017 9.505875 11.254205 10 C 3.802583 2.863780 5.661163 1.407430 2.463459 11 C 2.834447 3.114777 6.351363 2.387172 3.818179 12 C 3.569807 2.876111 6.369529 2.406340 1.450895 13 C 4.990132 2.363659 4.129343 2.416668 2.826807 14 C 3.953227 4.138760 6.363599 2.816066 5.007970 15 C 1.744557 4.162276 7.820783 2.981269 4.309045 16 C 5.225258 1.351425 3.585384 3.725968 3.282240 17 C 6.219613 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261027 9.942719 4.323628 5.696857 19 C 6.536645 2.337056 2.342687 4.862691 4.317429 20 C 7.373751 4.107473 2.352159 4.144168 4.593008 21 C 5.820249 3.388074 5.775678 4.225225 1.341433 22 C 1.715280 6.012144 10.129818 5.047052 5.833050 23 C 7.480529 3.588225 1.340398 4.991880 4.852343 24 C 3.981054 7.642345 11.096883 5.128685 6.701468 25 C 7.009135 4.999213 6.173556 4.079874 2.086759 26 C 4.698481 8.732790 12.401807 6.498257 7.843917 27 C 4.972885 8.058284 11.025082 4.852158 6.793244 28 C 6.073749 10.007897 13.503531 7.428441 8.888767 29 C 6.290308 9.423189 12.245554 6.034629 7.973698 30 C 6.755954 10.316563 13.431543 7.228122 8.945319 31 C 8.189650 11.715487 14.696640 8.467228 10.207225 32 H 2.789399 2.388162 6.068939 3.304412 4.041780 33 H 3.266433 3.868707 7.410776 2.536663 2.078904 34 H 3.217480 2.282725 6.429199 3.350222 2.061179 35 H 4.400459 4.968941 6.901817 2.509197 5.191927 36 H 4.818613 3.952697 5.428870 3.121368 5.134178 37 H 3.891807 4.675999 7.063259 3.836998 5.915729 38 H 5.159597 4.537281 6.319982 0.973348 2.547325 39 H 6.418941 4.489454 4.494670 2.348244 3.909383 40 H 6.954112 2.580210 2.608369 5.832392 4.986635 41 H 8.326053 5.190393 2.590282 4.773605 5.423575 42 H 5.677804 2.970115 5.834043 4.872675 2.128586 43 H 2.451421 6.819071 11.090081 6.079145 6.630849 44 H 7.964985 5.998312 6.591648 4.683076 3.127525 45 H 4.424149 8.706192 12.639473 6.988183 8.073490 46 H 4.904782 7.434280 10.098646 3.923755 6.121189 47 H 6.774657 10.869785 14.500043 8.468461 9.801784 48 H 7.116451 9.900766 12.364540 6.202437 8.289127 6 7 8 9 10 6 N 0.000000 7 N 5.225424 0.000000 8 N 7.050253 2.253771 0.000000 9 N 7.614865 10.960861 13.052461 0.000000 10 C 3.212903 2.969902 4.411963 10.375040 0.000000 11 C 2.488290 4.469063 5.834426 10.046982 1.555570 12 C 3.591450 2.427744 3.601603 10.460615 1.547727 13 C 4.647699 3.294063 4.151051 11.797948 1.531821 14 C 2.992500 5.403144 6.895985 10.063046 2.546810 15 C 1.296341 4.946026 6.476620 8.869424 2.534462 16 C 5.514790 4.082704 4.243442 12.911767 2.561604 17 C 5.450040 3.618987 4.525386 12.160079 2.551318 18 C 1.380655 6.098933 7.853606 6.862624 4.405107 19 C 6.840176 4.972824 4.702759 14.201567 3.854647 20 C 6.787301 4.587851 4.959835 13.510341 3.842455 21 C 6.101920 2.198886 1.322851 12.518996 3.526175 22 C 2.315797 6.493487 7.948837 7.761804 4.760200 23 C 7.360924 5.157954 5.022103 14.445946 4.320771 24 C 2.460633 6.875631 8.792424 5.387739 5.527060 25 C 6.532785 1.321996 1.355529 12.113443 4.072699 26 C 3.739848 8.073604 9.903238 4.831538 6.815548 27 C 2.842075 6.699823 8.797534 4.832293 5.589347 28 C 4.878058 8.966193 10.884483 3.509093 7.921494 29 C 4.226369 7.747309 9.885602 3.508811 6.890414 30 C 5.071045 8.819327 10.875513 2.595989 7.952707 31 C 6.474993 9.978954 12.060899 1.158047 9.282896 32 H 3.328711 4.933700 5.913538 10.941320 2.140811 33 H 3.035550 2.721106 4.204853 9.490024 2.159684 34 H 3.997278 3.302533 3.914457 11.068177 2.200611 35 H 2.751944 5.337233 7.093665 9.272370 2.809935 36 H 4.032512 5.492112 6.787138 11.025447 2.769146 37 H 3.215180 6.409174 7.848736 10.085279 3.494352 38 H 3.798423 2.055018 4.152591 9.742260 1.936750 39 H 5.212524 3.575994 4.907031 11.446030 2.725052 40 H 7.583227 5.776676 5.184888 15.052242 4.715167 41 H 7.523281 5.202281 5.604296 13.909073 4.717950 42 H 6.401566 3.226319 2.155171 13.074821 3.916604 43 H 3.358696 7.324087 8.676478 7.724949 5.770660 44 H 7.265907 2.101911 2.150991 12.362586 4.910839 45 H 4.092482 8.464468 10.136219 5.635982 7.100403 46 H 2.469781 5.934623 8.094235 5.651522 4.806255 47 H 5.842813 9.923091 11.779246 3.488884 8.902564 48 H 4.861662 7.895839 10.097014 3.487790 7.224931 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889451 3.861675 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840833 4.494066 17 C 3.548587 3.660853 1.395490 3.583349 4.888748 18 C 3.670974 4.425049 5.880440 4.269871 2.216359 19 C 4.441305 4.372698 2.449608 4.854237 5.829409 20 C 4.723096 4.816309 2.436798 4.643023 6.144930 21 C 4.797906 2.527942 3.431152 6.002942 5.393950 22 C 3.914108 4.506134 6.162234 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161956 6.512713 24 C 4.940059 5.572646 7.019692 5.312342 3.585327 25 C 5.598236 3.473854 4.010407 6.515950 6.180183 26 C 6.159283 6.718079 8.317131 6.569286 4.720257 27 C 5.225254 5.824646 7.024799 5.364710 4.127752 28 C 7.354404 7.857638 9.422492 7.643531 5.971436 29 C 6.588635 7.106372 8.299036 6.631740 5.513396 30 C 7.537524 8.025837 9.413638 7.669417 6.301426 31 C 8.921442 9.363807 10.722221 8.981423 7.721564 32 H 1.095001 2.806554 2.643468 2.158924 2.117173 33 H 2.859296 1.092727 3.455213 4.189734 2.642437 34 H 2.721662 1.089878 2.897598 4.203660 3.033416 35 H 2.160560 4.172268 3.510027 1.090488 2.737889 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449987 2.685904 3.766344 3.750258 39 H 3.735102 3.917191 2.133568 3.577497 4.908419 40 H 5.159418 5.044435 3.426072 5.645911 6.479875 41 H 5.604075 5.735671 3.423559 5.339432 6.999093 42 H 4.942006 2.860816 3.752126 6.229878 5.528743 43 H 4.948869 5.363845 7.158919 5.825762 3.494292 44 H 6.457705 4.456949 4.797629 7.243128 7.037785 45 H 6.334154 6.888205 8.583658 6.863343 4.839137 46 H 4.580916 5.215569 6.173621 4.623152 3.728004 47 H 8.291587 8.765680 10.410316 8.612293 6.866422 48 H 7.060388 7.543500 8.550309 6.972368 6.151234 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634362 6.767527 0.000000 19 C 1.383897 2.789575 7.991705 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402136 4.185278 6.869989 4.129231 4.805060 22 C 6.652194 7.247104 1.368375 8.007810 8.521451 23 C 2.362380 2.386050 8.617139 1.386679 1.385388 24 C 7.910919 7.745813 1.475049 9.258176 9.116978 25 C 4.534305 4.153478 7.384577 5.130842 4.785843 26 C 9.125833 9.106622 2.508049 10.487311 10.473696 27 C 8.099308 7.516235 2.484395 9.395442 8.888557 28 C 10.321825 10.101032 3.778909 11.674712 11.479466 29 C 9.422803 8.687772 3.763815 10.700580 10.047391 30 C 10.454165 9.913475 4.266660 11.770936 11.286169 31 C 11.808165 11.139182 5.704586 13.109483 12.500501 32 H 2.765963 3.846646 4.315004 3.985915 4.811551 33 H 4.123121 4.471000 3.659845 5.449165 5.722601 34 H 2.942021 4.210126 4.680878 4.229878 5.209933 35 H 4.551448 3.774433 4.071503 5.567602 4.933473 36 H 3.381188 2.958792 5.335363 4.156256 3.803236 37 H 4.574384 4.589653 4.290039 5.532068 5.540544 38 H 3.962679 2.851452 4.917950 5.012591 4.165490 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656485 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335554 4.693678 7.095110 3.997554 5.204917 43 H 7.567748 8.282184 2.213693 8.914857 9.544957 44 H 5.408554 4.672774 8.125192 5.877502 5.188400 45 H 9.249265 9.498278 2.735437 10.614103 10.840237 46 H 7.330630 6.551146 2.673434 8.581837 7.912469 47 H 11.257848 11.134437 4.655182 12.619676 12.511559 48 H 9.761990 8.771656 4.633878 10.984080 10.096353 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756536 8.826137 0.000000 24 C 7.934556 2.536668 9.768388 0.000000 25 C 2.091530 7.702336 5.217787 8.162956 0.000000 26 C 9.018423 3.022560 11.072187 1.401369 9.328420 27 C 8.100250 3.766760 9.714145 1.400860 7.980557 28 C 10.094742 4.404358 12.174967 2.421965 10.202578 29 C 9.281059 4.948088 10.948979 2.422034 8.981993 30 C 10.212489 5.203008 12.118532 2.791751 10.044342 31 C 11.474835 6.616756 13.395556 4.229692 11.163299 32 H 4.769741 4.230482 4.838646 5.697222 5.924835 33 H 3.245727 3.817286 6.102042 4.692535 3.888683 34 H 2.642747 4.444861 5.188093 5.972071 4.134697 35 H 6.321329 4.870029 5.694111 4.863495 6.510865 36 H 5.984506 5.798457 4.302511 6.375359 6.461740 37 H 6.875129 4.677803 5.930648 5.330821 7.535786 38 H 3.770860 5.622296 5.056985 5.623104 3.250996 39 H 4.680490 7.217184 3.372257 7.354251 4.238027 40 H 4.581395 8.524501 2.163060 9.986847 5.829506 41 H 5.641836 9.388826 2.141541 9.781191 5.300066 42 H 1.081185 6.861988 4.882227 8.273762 3.152447 43 H 7.557580 1.079923 9.796757 2.941682 8.488380 44 H 3.135873 8.551685 5.751242 8.775014 1.080506 45 H 9.163031 2.726939 11.317274 2.161998 9.694939 46 H 7.454861 4.031102 8.803336 2.146696 7.218789 47 H 10.969209 5.068159 13.169611 3.406309 11.139362 48 H 9.610214 5.890336 11.100745 3.406711 9.086143 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805503 6.152558 8.075683 7.531575 8.391765 33 H 5.792731 4.971624 6.892163 6.215943 7.073020 34 H 7.002950 6.439652 8.235327 7.760929 8.568208 35 H 6.183859 4.662508 7.124305 5.845859 6.978331 36 H 7.651076 6.349461 8.708736 7.585003 8.678836 37 H 6.461432 5.534677 7.555071 6.775415 7.690731 38 H 6.962030 5.267216 7.824819 6.357173 7.560719 39 H 8.745057 6.945554 9.631537 8.025162 9.310939 40 H 11.157770 10.230825 12.393537 11.562798 12.578036 41 H 11.162449 9.422360 12.094516 10.502152 11.793642 42 H 9.287867 8.600814 10.443803 9.836313 10.691862 43 H 2.916097 4.304241 4.246769 5.302413 5.276886 44 H 9.947195 8.448620 10.720538 9.341104 10.442369 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398648 3.329167 0.000000 34 H 9.946899 2.562138 1.782539 0.000000 35 H 8.226915 3.061650 4.269608 4.699686 0.000000 36 H 9.963408 2.502391 4.747984 4.521845 1.777479 37 H 9.003334 2.488095 4.909166 4.831488 1.774752 38 H 8.741194 4.038719 2.568012 3.507107 3.450682 39 H 10.467930 4.301059 4.513785 4.670732 3.444615 40 H 13.943076 4.520720 6.127512 4.696263 6.453734 41 H 12.943856 5.785753 6.577198 6.217362 5.484676 42 H 12.000904 4.678411 3.636462 2.534657 6.707170 43 H 6.618950 5.166568 4.632184 5.206701 5.932627 44 H 11.473215 6.864977 4.778306 5.186493 7.124816 45 H 4.587350 6.825791 5.997223 7.006977 6.639268 46 H 4.600700 5.592635 4.468036 5.939766 3.822149 47 H 2.674357 8.951046 7.786868 9.075403 8.139019 48 H 2.673183 8.068009 6.701596 8.300803 6.074256 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963814 4.801232 0.000000 39 H 3.095568 4.632686 2.389882 0.000000 40 H 4.975493 6.200922 5.988353 4.955792 0.000000 41 H 4.460488 6.230147 4.724755 2.501792 4.297665 42 H 6.205205 6.991468 4.582158 5.346214 4.212490 43 H 6.842708 5.654936 6.600624 8.272143 9.365414 44 H 7.148521 8.296889 3.768043 4.598891 6.604819 45 H 7.950797 6.661130 7.482106 9.248871 11.196747 46 H 5.533400 4.945392 4.345913 5.923665 9.468846 47 H 9.689006 8.460578 8.859089 10.691142 13.301384 48 H 7.840505 7.199165 6.449668 8.003783 11.902847 41 42 43 44 45 41 H 0.000000 42 H 6.127851 0.000000 43 H 10.431207 7.513239 0.000000 44 H 5.502904 4.168881 9.341041 0.000000 45 H 11.600606 9.310723 2.267074 10.393019 0.000000 46 H 8.400482 8.022765 4.774063 7.655234 4.295411 47 H 13.147650 11.271484 4.702739 11.667822 2.461254 48 H 10.446531 10.255969 6.322286 9.330752 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6622863085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2416 912. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2823 2483. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000671 -0.000003159 -0.000001912 2 9 0.000000464 -0.000002413 -0.000000101 3 9 -0.000000221 0.000001289 0.000000658 4 8 -0.000000424 0.000001358 0.000000656 5 7 -0.000000123 -0.000001201 0.000002900 6 7 0.000000194 -0.000000208 -0.000001505 7 7 -0.000000376 0.000000050 0.000003784 8 7 -0.000000034 -0.000001084 0.000005287 9 7 -0.000000419 0.000002786 -0.000001131 10 6 0.000000280 -0.000000008 0.000000284 11 6 0.000000114 -0.000000532 -0.000001556 12 6 0.000000204 -0.000001276 0.000001517 13 6 -0.000000029 0.000000377 0.000000350 14 6 -0.000000050 0.000000973 -0.000002800 15 6 0.000000351 -0.000000990 -0.000001728 16 6 0.000000113 -0.000000935 0.000000283 17 6 -0.000000600 0.000001960 0.000000478 18 6 0.000000226 -0.000000997 -0.000001829 19 6 0.000000025 -0.000000601 0.000000170 20 6 -0.000000478 0.000002248 0.000000867 21 6 0.000000300 -0.000002002 0.000004118 22 6 0.000000811 -0.000002872 -0.000001904 23 6 -0.000000239 0.000000994 0.000000429 24 6 0.000000209 -0.000000344 -0.000001586 25 6 -0.000000346 0.000000163 0.000005417 26 6 0.000000247 -0.000001114 -0.000001957 27 6 -0.000000293 0.000001223 -0.000000991 28 6 0.000000195 -0.000000441 -0.000001626 29 6 -0.000000504 0.000002137 -0.000000994 30 6 -0.000000163 0.000001305 -0.000001383 31 6 -0.000000249 0.000002108 -0.000001273 32 1 0.000000433 -0.000001426 -0.000001970 33 1 0.000000187 -0.000001431 0.000001644 34 1 0.000000416 -0.000002616 0.000001011 35 1 -0.000000249 0.000002030 -0.000002386 36 1 -0.000000130 0.000001483 -0.000002695 37 1 0.000000113 0.000000689 -0.000004009 38 1 -0.000000410 0.000001552 0.000001894 39 1 -0.000000598 0.000002882 0.000000861 40 1 0.000000343 -0.000001594 0.000000079 41 1 -0.000000767 0.000003471 0.000001031 42 1 0.000000420 -0.000003123 0.000003450 43 1 0.000000913 -0.000003747 -0.000002073 44 1 -0.000000571 0.000001014 0.000006205 45 1 0.000000631 -0.000002356 -0.000002491 46 1 -0.000000327 0.000001963 -0.000000721 47 1 0.000000372 -0.000000976 -0.000002216 48 1 -0.000000631 0.000003388 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000065 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=-7.96D-12 R= 1.60D+00 Trust test= 1.60D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00248 0.00395 0.00491 0.00580 Eigenvalues --- 0.00824 0.00961 0.01294 0.01475 0.01501 Eigenvalues --- 0.01598 0.01834 0.01936 0.02090 0.02108 Eigenvalues --- 0.02149 0.02154 0.02185 0.02190 0.02194 Eigenvalues --- 0.02202 0.02210 0.02217 0.02234 0.02239 Eigenvalues --- 0.02273 0.02282 0.02285 0.02309 0.02472 Eigenvalues --- 0.02503 0.02656 0.02738 0.02858 0.04074 Eigenvalues --- 0.04884 0.05098 0.05363 0.05637 0.05692 Eigenvalues --- 0.05730 0.05830 0.06710 0.06973 0.07031 Eigenvalues --- 0.07810 0.08466 0.08707 0.09230 0.12214 Eigenvalues --- 0.13990 0.14923 0.15266 0.15963 0.15993 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16013 Eigenvalues --- 0.16036 0.16046 0.16100 0.16308 0.17275 Eigenvalues --- 0.17719 0.19914 0.20471 0.20615 0.22075 Eigenvalues --- 0.22450 0.22757 0.23077 0.23763 0.24096 Eigenvalues --- 0.24217 0.24585 0.24931 0.24999 0.25154 Eigenvalues --- 0.25520 0.25972 0.26352 0.27008 0.27929 Eigenvalues --- 0.28453 0.29078 0.30049 0.31250 0.31677 Eigenvalues --- 0.32564 0.33738 0.34093 0.34175 0.34559 Eigenvalues --- 0.34573 0.34638 0.34937 0.34974 0.35187 Eigenvalues --- 0.35472 0.35488 0.35542 0.35623 0.35660 Eigenvalues --- 0.35705 0.35800 0.35927 0.36242 0.36479 Eigenvalues --- 0.37322 0.40231 0.41043 0.42101 0.42521 Eigenvalues --- 0.42928 0.43408 0.44389 0.46013 0.46088 Eigenvalues --- 0.46550 0.46790 0.47298 0.47507 0.47664 Eigenvalues --- 0.48071 0.49378 0.49932 0.50273 0.52287 Eigenvalues --- 0.52920 0.53281 0.55224 0.56541 0.60465 Eigenvalues --- 0.63434 0.66004 1.30232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-7.92951086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33015084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89919 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 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0.00000 2.10963 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 -0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 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0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.547861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757905 -1.550591 2.613061 2 9 0 -3.555501 -0.924470 1.740384 3 9 0 -6.938749 -0.986765 -1.491303 4 8 0 -0.783489 0.306913 -1.221766 5 7 0 -2.203922 2.004666 0.784534 6 7 0 1.569238 -1.036898 0.238649 7 7 0 -1.994783 2.742623 -0.325257 8 7 0 -3.829875 3.466289 0.764802 9 7 0 8.696922 0.780227 -1.731212 10 6 0 -1.506684 -0.179453 -0.116643 11 6 0 -0.867551 -1.537801 0.291031 12 6 0 -1.387855 0.834092 1.047000 13 6 0 -2.976272 -0.397505 -0.489793 14 6 0 -0.783500 -2.491124 -0.903678 15 6 0 0.498760 -1.349452 0.899624 16 6 0 -3.934638 -0.764434 0.453141 17 6 0 -3.420291 -0.237491 -1.803047 18 6 0 2.669155 -0.932616 1.066609 19 6 0 -5.270058 -0.968554 0.152876 20 6 0 -4.752047 -0.433288 -2.158123 21 6 0 -3.306757 2.438582 1.412955 22 6 0 2.416277 -1.173676 2.389633 23 6 0 -5.651819 -0.795552 -1.168944 24 6 0 3.973946 -0.574159 0.479415 25 6 0 -2.993621 3.608029 -0.292576 26 6 0 5.158123 -0.666413 1.223088 27 6 0 4.034344 -0.132012 -0.848466 28 6 0 6.375391 -0.316926 0.660541 29 6 0 5.247163 0.218485 -1.422395 30 6 0 6.421046 0.127697 -0.666435 31 6 0 7.681714 0.489132 -1.256146 32 1 0 -1.519442 -1.969360 1.057726 33 1 0 -0.343543 1.144342 1.131918 34 1 0 -1.718959 0.407373 1.993633 35 1 0 -0.125215 -2.073281 -1.666063 36 1 0 -1.773574 -2.651027 -1.336583 37 1 0 -0.383532 -3.455347 -0.583054 38 1 0 -1.026602 1.241753 -1.341672 39 1 0 -2.695081 0.039449 -2.559120 40 1 0 -5.980301 -1.249111 0.920365 41 1 0 -5.093616 -0.310088 -3.178653 42 1 0 -3.674819 1.985532 2.323030 43 1 0 3.095582 -1.143344 3.228596 44 1 0 -3.115169 4.364801 -1.054163 45 1 0 5.135382 -1.024944 2.246360 46 1 0 3.117495 -0.064800 -1.421991 47 1 0 7.289589 -0.391517 1.238424 48 1 0 5.290835 0.562831 -2.449534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445116 0.000000 3 F 8.740834 4.679107 0.000000 4 O 4.531238 4.239656 6.295513 0.000000 5 N 4.975518 3.364559 6.045385 2.987513 0.000000 6 N 2.561245 5.341422 8.682228 3.077980 4.877073 7 N 5.885804 4.488907 6.301650 2.864201 1.349057 8 N 7.045060 4.506196 5.880883 4.817528 2.186425 9 N 9.345236 12.848340 15.737027 9.505880 11.254183 10 C 3.802586 2.863782 5.661164 1.407430 2.463460 11 C 2.834448 3.114783 6.351362 2.387172 3.818181 12 C 3.569811 2.876110 6.369531 2.406340 1.450895 13 C 4.990129 2.363660 4.129343 2.416668 2.826811 14 C 3.953225 4.138774 6.363607 2.816059 5.007972 15 C 1.744557 4.162273 7.820781 2.981275 4.309042 16 C 5.225252 1.351425 3.585384 3.725968 3.282242 17 C 6.219612 3.611942 3.610836 2.754450 3.633511 18 C 2.535012 6.261020 9.942719 4.323637 5.696847 19 C 6.536636 2.337056 2.342687 4.862691 4.317433 20 C 7.373746 4.107473 2.352158 4.144167 4.593016 21 C 5.820243 3.388097 5.775732 4.225240 1.341433 22 C 1.715280 6.012134 10.129813 5.047063 5.833048 23 C 7.480522 3.588225 1.340397 4.991880 4.852349 24 C 3.981054 7.642338 11.096886 5.128693 6.701454 25 C 7.009140 4.999218 6.173581 4.079883 2.086759 26 C 4.698480 8.732779 12.401809 6.498263 7.843895 27 C 4.972886 8.058280 11.025090 4.852166 6.793235 28 C 6.073749 10.007886 13.503535 7.428447 8.888745 29 C 6.290308 9.423184 12.245564 6.034636 7.973685 30 C 6.755954 10.316556 13.431551 7.228128 8.945300 31 C 8.189650 11.715479 14.696649 8.467233 10.207204 32 H 2.789398 2.388169 6.068931 3.304411 4.041786 33 H 3.266441 3.868705 7.410778 2.536665 2.078904 34 H 3.217479 2.282723 6.429199 3.350222 2.061178 35 H 4.400456 4.968954 6.901833 2.509192 5.191926 36 H 4.818613 3.952719 5.428881 3.121356 5.134181 37 H 3.891803 4.676012 7.063263 3.836994 5.915730 38 H 5.159609 4.537280 6.319981 0.973348 2.547326 39 H 6.418941 4.489454 4.494670 2.348242 3.909391 40 H 6.954102 2.580209 2.608369 5.832392 4.986638 41 H 8.326049 5.190393 2.590281 4.773604 5.423584 42 H 5.677792 2.970156 5.834117 4.872692 2.128585 43 H 2.451422 6.819060 11.090075 6.079157 6.630848 44 H 7.964992 5.998314 6.591670 4.683084 3.127525 45 H 4.424148 8.706179 12.639471 6.988188 8.073466 46 H 4.904782 7.434280 10.098656 3.923765 6.121186 47 H 6.774657 10.869773 14.500046 8.468466 9.801758 48 H 7.116451 9.900764 12.364553 6.202444 8.289117 6 7 8 9 10 6 N 0.000000 7 N 5.225420 0.000000 8 N 7.050245 2.253771 0.000000 9 N 7.614866 10.960852 13.052420 0.000000 10 C 3.212902 2.969897 4.411983 10.375037 0.000000 11 C 2.488290 4.469059 5.834444 10.046983 1.555570 12 C 3.591439 2.427744 3.601605 10.460598 1.547727 13 C 4.647700 3.294055 4.151090 11.797950 1.531822 14 C 2.992501 5.403137 6.896013 10.063049 2.546810 15 C 1.296341 4.946026 6.476621 8.869425 2.534463 16 C 5.514789 4.082694 4.243480 12.911766 2.561605 17 C 5.450044 3.618981 4.525439 12.160089 2.551318 18 C 1.380655 6.098934 7.853588 6.862625 4.405107 19 C 6.840176 4.972814 4.702809 14.201569 3.854648 20 C 6.787305 4.587845 4.959898 13.510354 3.842455 21 C 6.101908 2.198886 1.322852 12.518956 3.526193 22 C 2.315797 6.493495 7.948822 7.761804 4.760202 23 C 7.360926 5.157946 5.022165 14.445955 4.320771 24 C 2.460633 6.875628 8.792399 5.387740 5.527059 25 C 6.532781 1.321996 1.355529 12.113420 4.072709 26 C 3.739850 8.073597 9.903199 4.831538 6.815545 27 C 2.842074 6.699824 8.797519 4.832293 5.589347 28 C 4.878059 8.966184 10.884441 3.509093 7.921491 29 C 4.226368 7.747307 9.885580 3.508812 6.890413 30 C 5.071045 8.819321 10.875478 2.595989 7.952705 31 C 6.474993 9.978946 12.060861 1.158047 9.282894 32 H 3.328711 4.933698 5.913560 10.941321 2.140811 33 H 3.035535 2.721113 4.204845 9.490001 2.159683 34 H 3.997265 3.302533 3.914455 11.068156 2.200611 35 H 2.751943 5.337225 7.093690 9.272371 2.809936 36 H 4.032513 5.492102 6.787175 11.025449 2.769145 37 H 3.215183 6.409167 7.848761 10.085287 3.494352 38 H 3.798427 2.055015 4.152605 9.742263 1.936750 39 H 5.212529 3.575991 4.907081 11.446044 2.725051 40 H 7.583226 5.776666 5.184933 15.052241 4.715168 41 H 7.523286 5.202276 5.604364 13.909091 4.717950 42 H 6.401551 3.226319 2.155171 13.074770 3.916628 43 H 3.358696 7.324099 8.676459 7.724949 5.770663 44 H 7.265905 2.101911 2.150991 12.362567 4.910846 45 H 4.092485 8.464457 10.136174 5.635982 7.100400 46 H 2.469777 5.934630 8.094232 5.651522 4.806257 47 H 5.842815 9.923079 11.779196 3.488884 8.902561 48 H 4.861660 7.895839 10.096998 3.487790 7.224931 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530145 0.000000 14 C 1.530758 3.902237 3.059868 0.000000 15 C 1.507536 2.889447 3.861675 2.489880 0.000000 16 C 3.167238 3.064972 1.393639 3.840845 4.494064 17 C 3.548585 3.660855 1.395491 3.583349 4.888748 18 C 3.670975 4.425039 5.880440 4.269871 2.216359 19 C 4.441306 4.372698 2.449608 4.854249 5.829407 20 C 4.723094 4.816311 2.436798 4.643025 6.144929 21 C 4.797922 2.527943 3.431189 6.002967 5.393948 22 C 3.914108 4.506132 6.162234 4.777043 2.434727 23 C 5.056845 5.074203 2.788950 5.161963 6.512711 24 C 4.940059 5.572633 7.019694 5.312344 3.585327 25 C 5.598244 3.473856 4.010423 6.515961 6.180185 26 C 6.159285 6.718062 8.317130 6.569292 4.720258 27 C 5.225253 5.824636 7.024804 5.364707 4.127751 28 C 7.354406 7.857620 9.422493 7.643536 5.971438 29 C 6.588634 7.106360 8.299041 6.631738 5.513395 30 C 7.537524 8.025820 9.413640 7.669420 6.301427 31 C 8.921443 9.363790 10.722224 8.981426 7.721565 32 H 1.095001 2.806560 2.643463 2.158924 2.117173 33 H 2.859294 1.092727 3.455213 4.189728 2.642431 34 H 2.721662 1.089878 2.897597 4.203662 3.033409 35 H 2.160560 4.172264 3.510037 1.090488 2.737887 36 H 2.170087 4.239847 2.691078 1.092347 3.443576 37 H 2.162241 4.697343 4.010162 1.092017 2.722420 38 H 3.227527 2.449988 2.685903 3.766338 3.750264 39 H 3.735097 3.917193 2.133567 3.577490 4.908419 40 H 5.159420 5.044436 3.426072 5.645925 6.479871 41 H 5.604071 5.735674 3.423559 5.339432 6.999092 42 H 4.942028 2.860816 3.752174 6.229913 5.528740 43 H 4.948869 5.363844 7.158918 5.825760 3.494292 44 H 6.457711 4.456950 4.797641 7.243137 7.037788 45 H 6.334157 6.888186 8.583656 6.863351 4.839139 46 H 4.580913 5.215563 6.173627 4.623143 3.728002 47 H 8.291589 8.765660 10.410315 8.612300 6.866424 48 H 7.060387 7.543489 8.550315 6.972364 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634358 6.767531 0.000000 19 C 1.383897 2.789575 7.991702 0.000000 20 C 2.756178 1.392117 8.106939 2.428078 0.000000 21 C 3.402174 4.185323 6.869968 4.129277 4.805112 22 C 6.652188 7.247106 1.368375 8.007803 8.521451 23 C 2.362380 2.386050 8.617139 1.386679 1.385388 24 C 7.910916 7.745820 1.475049 9.258174 9.116985 25 C 4.534318 4.153504 7.384570 5.130858 4.785872 26 C 9.125828 9.106628 2.508050 10.487307 10.473701 27 C 8.099309 7.516245 2.484395 9.395445 8.888568 28 C 10.321821 10.101038 3.778909 11.674709 11.479473 29 C 9.422804 8.687784 3.763815 10.700584 10.047404 30 C 10.454164 9.913485 4.266661 11.770937 11.286180 31 C 11.808163 11.139192 5.704587 13.109485 12.500513 32 H 2.765961 3.846638 4.315004 3.985911 4.811542 33 H 4.123120 4.471003 3.659832 5.449165 5.722604 34 H 2.942019 4.210126 4.680864 4.229877 5.209934 35 H 4.551462 3.774442 4.071500 5.567618 4.933485 36 H 3.381205 2.958788 5.335363 4.156273 3.803235 37 H 4.574393 4.589650 4.290041 5.532077 5.540542 38 H 3.962677 2.851452 4.917959 5.012589 4.165489 39 H 3.355063 1.083638 6.547202 3.873177 2.148345 40 H 2.153589 3.872209 8.656480 1.082680 3.413394 41 H 3.839217 2.167389 8.869633 3.400558 1.083203 42 H 3.335611 4.693734 7.095082 3.997622 5.204983 43 H 7.567741 8.282186 2.213693 8.914849 9.544957 44 H 5.408562 4.672796 8.125189 5.877514 5.188425 45 H 9.249258 9.498281 2.735437 10.614097 10.840239 46 H 7.330633 6.551158 2.673433 8.581843 7.912481 47 H 11.257842 11.134442 4.655182 12.619672 12.511566 48 H 9.761993 8.771669 4.633878 10.984086 10.096369 21 22 23 24 25 21 C 0.000000 22 C 6.837794 0.000000 23 C 4.756589 8.826133 0.000000 24 C 7.934529 2.536668 9.768391 0.000000 25 C 2.091530 7.702334 5.217812 8.162944 0.000000 26 C 9.018383 3.022559 11.072188 1.401369 9.328399 27 C 8.100231 3.766761 9.714152 1.400860 7.980552 28 C 10.094699 4.404358 12.174970 2.421965 10.202554 29 C 9.281034 4.948089 10.948988 2.422033 8.981984 30 C 10.212454 5.203009 12.118539 2.791751 10.044324 31 C 11.474796 6.616756 13.395563 4.229693 11.163277 32 H 4.769763 4.230482 4.838639 5.697223 5.924845 33 H 3.245716 3.817285 6.102044 4.692517 3.888683 34 H 2.642745 4.444852 5.188093 5.972054 4.134697 35 H 6.321350 4.870025 5.694126 4.863493 6.510875 36 H 5.984541 5.798457 4.302520 6.375360 6.461753 37 H 6.875151 4.677801 5.930652 5.330826 7.535796 38 H 3.770872 5.622309 5.056983 5.623111 3.251004 39 H 4.680531 7.217189 3.372257 7.354260 4.238055 40 H 4.581436 8.524492 2.163060 9.986843 5.829519 41 H 5.641889 9.388828 2.141541 9.781200 5.300099 42 H 1.081185 6.861959 4.882299 8.273726 3.152447 43 H 7.557558 1.079923 9.796752 2.941682 8.488380 44 H 3.135873 8.551687 5.751261 8.775006 1.080506 45 H 9.162985 2.726936 11.317272 2.161998 9.694913 46 H 7.454854 4.031103 8.803346 2.146696 7.218794 47 H 10.969160 5.068158 13.169613 3.406309 11.139333 48 H 9.610195 5.890337 11.100757 3.406711 9.086139 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805505 6.152557 8.075685 7.531575 8.391766 33 H 5.792709 4.971609 6.892139 6.215925 7.072999 34 H 7.002929 6.439639 8.235305 7.760914 8.568189 35 H 6.183861 4.662502 7.124307 5.845855 6.978331 36 H 7.651080 6.349457 8.708741 7.584999 8.678837 37 H 6.461443 5.534675 7.555082 6.775416 7.690738 38 H 6.962034 5.267225 7.824823 6.357179 7.560723 39 H 8.745065 6.945567 9.631547 8.025176 9.310952 40 H 11.157763 10.230825 12.393531 11.562799 12.578034 41 H 11.162457 9.422374 12.094527 10.502169 11.793657 42 H 9.287817 8.600789 10.443750 9.836281 10.691816 43 H 2.916094 4.304242 4.246767 5.302414 5.276886 44 H 9.947178 8.448619 10.720518 9.341099 10.442355 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800993 0.000000 33 H 8.398625 3.329172 0.000000 34 H 9.946879 2.562145 1.782539 0.000000 35 H 8.226915 3.061649 4.269597 4.699684 0.000000 36 H 9.963410 2.502392 4.747980 4.521850 1.777480 37 H 9.003342 2.488094 4.909162 4.831489 1.774752 38 H 8.741197 4.038719 2.568016 3.507108 3.450677 39 H 10.467943 4.301049 4.513788 4.670732 3.444617 40 H 13.943075 4.520718 6.127512 4.696262 6.453751 41 H 12.943872 5.785742 6.577201 6.217362 5.484686 42 H 12.000856 4.678441 3.636447 2.534655 6.707198 43 H 6.618950 5.166568 4.632186 5.206694 5.932622 44 H 11.473198 6.864985 4.778307 5.186492 7.124825 45 H 4.587350 6.825794 5.997200 7.006954 6.639273 46 H 4.600700 5.592632 4.468027 5.939758 3.822137 47 H 2.674357 8.951049 7.786842 9.075379 8.139023 48 H 2.673183 8.068007 6.701580 8.300790 6.074250 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963802 4.801228 0.000000 39 H 3.095551 4.632677 2.389882 0.000000 40 H 4.975514 6.200933 5.988351 4.955792 0.000000 41 H 4.460482 6.230143 4.724755 2.501792 4.297665 42 H 6.205254 6.991499 4.582172 5.346262 4.212557 43 H 6.842707 5.654934 6.600639 8.272148 9.365403 44 H 7.148530 8.296897 3.768050 4.598917 6.604828 45 H 7.950805 6.661146 7.482108 9.248878 11.196738 46 H 5.533391 4.945383 4.345926 5.923679 9.468850 47 H 9.689013 8.460593 8.859091 10.691151 13.301376 48 H 7.840498 7.199163 6.449675 8.003799 11.902851 41 42 43 44 45 41 H 0.000000 42 H 6.127918 0.000000 43 H 10.431209 7.513204 0.000000 44 H 5.502935 4.168881 9.341044 0.000000 45 H 11.600612 9.310665 2.267067 10.392998 0.000000 46 H 8.400498 8.022753 4.774066 7.655244 4.295410 47 H 13.147660 11.271422 4.702736 11.667797 2.461254 48 H 10.446551 10.255944 6.322288 9.330752 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894076 0.0617388 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611742243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2634. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2634. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2294 2158. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000810 -0.000003151 -0.000002088 2 9 0.000000533 -0.000002423 -0.000000213 3 9 -0.000000458 0.000001261 0.000000567 4 8 -0.000000223 0.000001478 0.000000628 5 7 -0.000000060 -0.000001203 0.000003187 6 7 0.000000032 -0.000000154 -0.000001528 7 7 -0.000000191 0.000000327 0.000004103 8 7 -0.000000125 -0.000001448 0.000005290 9 7 -0.000000681 0.000002674 -0.000001027 10 6 -0.000000308 0.000000024 0.000000309 11 6 0.000000246 -0.000000285 -0.000001537 12 6 0.000000284 -0.000001467 0.000001456 13 6 -0.000000254 0.000000284 0.000000328 14 6 -0.000000041 0.000001035 -0.000002687 15 6 0.000000375 -0.000001167 -0.000001657 16 6 0.000000330 -0.000000786 0.000000039 17 6 -0.000000217 0.000001888 0.000000909 18 6 0.000000403 -0.000001196 -0.000001541 19 6 0.000000127 -0.000000607 0.000000223 20 6 -0.000000543 0.000002259 0.000000603 21 6 0.000000277 -0.000001902 0.000003802 22 6 0.000000606 -0.000002739 -0.000001946 23 6 -0.000000141 0.000000971 0.000000761 24 6 0.000000145 -0.000000305 -0.000001586 25 6 -0.000000319 0.000000097 0.000005181 26 6 0.000000462 -0.000001084 -0.000002050 27 6 -0.000000118 0.000001384 -0.000001160 28 6 0.000000105 -0.000000314 -0.000002014 29 6 -0.000000324 0.000002077 -0.000000893 30 6 -0.000000278 0.000001223 -0.000001248 31 6 -0.000000170 0.000002175 -0.000001283 32 1 0.000000387 -0.000001446 -0.000001841 33 1 0.000000211 -0.000001435 0.000001615 34 1 0.000000459 -0.000002576 0.000000997 35 1 -0.000000268 0.000001984 -0.000002410 36 1 -0.000000145 0.000001481 -0.000002708 37 1 0.000000104 0.000000630 -0.000004051 38 1 -0.000000450 0.000001547 0.000001869 39 1 -0.000000687 0.000002941 0.000000803 40 1 0.000000320 -0.000001607 0.000000078 41 1 -0.000000780 0.000003502 0.000000944 42 1 0.000000386 -0.000003169 0.000003416 43 1 0.000000875 -0.000003735 -0.000002069 44 1 -0.000000632 0.000001054 0.000006239 45 1 0.000000640 -0.000002411 -0.000002338 46 1 -0.000000357 0.000001946 -0.000000788 47 1 0.000000323 -0.000000997 -0.000002147 48 1 -0.000000670 0.000003367 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001711 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 0.000000065 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= 1.46D-11 DEPred=-2.55D-11 R=-5.71D-01 Trust test=-5.71D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00127 0.00258 0.00289 0.00459 0.00590 Eigenvalues --- 0.00825 0.00966 0.01305 0.01488 0.01503 Eigenvalues --- 0.01597 0.01834 0.01940 0.02089 0.02108 Eigenvalues --- 0.02149 0.02154 0.02186 0.02190 0.02197 Eigenvalues --- 0.02202 0.02210 0.02217 0.02239 0.02242 Eigenvalues --- 0.02273 0.02281 0.02285 0.02309 0.02492 Eigenvalues --- 0.02506 0.02659 0.02750 0.02881 0.04077 Eigenvalues --- 0.04898 0.05162 0.05375 0.05636 0.05703 Eigenvalues --- 0.05729 0.05839 0.06718 0.07031 0.07272 Eigenvalues --- 0.07832 0.08461 0.08754 0.09245 0.12369 Eigenvalues --- 0.14292 0.15064 0.15266 0.15964 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16011 Eigenvalues --- 0.16035 0.16045 0.16101 0.16303 0.17297 Eigenvalues --- 0.17727 0.20021 0.20466 0.20932 0.22068 Eigenvalues --- 0.22477 0.22750 0.23136 0.23765 0.24108 Eigenvalues --- 0.24240 0.24572 0.24927 0.25000 0.25177 Eigenvalues --- 0.25482 0.25977 0.26369 0.26984 0.27905 Eigenvalues --- 0.28579 0.29120 0.30107 0.31265 0.31809 Eigenvalues --- 0.32580 0.33864 0.34100 0.34152 0.34562 Eigenvalues --- 0.34575 0.34634 0.34949 0.34994 0.35198 Eigenvalues --- 0.35472 0.35489 0.35551 0.35622 0.35667 Eigenvalues --- 0.35706 0.35813 0.35927 0.36248 0.36468 Eigenvalues --- 0.37311 0.40246 0.41004 0.42121 0.42638 Eigenvalues --- 0.43020 0.43566 0.44327 0.46062 0.46296 Eigenvalues --- 0.46608 0.46926 0.47347 0.47548 0.47687 Eigenvalues --- 0.48078 0.49427 0.49998 0.50482 0.52286 Eigenvalues --- 0.52920 0.53382 0.55260 0.56572 0.60621 Eigenvalues --- 0.63584 0.65992 1.30383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-6.50671389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27172903D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29673 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 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 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 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0.00000 3.13406 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12664 0.00000 0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95710 -0.00000 0.00000 -0.00004 -0.00004 -2.95714 D90 0.18457 -0.00000 0.00000 -0.00005 -0.00005 0.18452 D91 0.19265 -0.00000 0.00000 -0.00005 -0.00005 0.19261 D92 -2.94887 -0.00000 0.00000 -0.00005 -0.00005 -2.94892 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 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 0.00000 -0.00001 -0.00001 0.02108 D103 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 0.00000 0.00000 -0.00000 -0.00000 -3.12059 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000219 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.660605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757914 -1.550579 2.613067 2 9 0 -3.555506 -0.924490 1.740374 3 9 0 -6.938734 -0.986752 -1.491334 4 8 0 -0.783478 0.306939 -1.221739 5 7 0 -2.203937 2.004665 0.784563 6 7 0 1.569243 -1.036891 0.238652 7 7 0 -1.994780 2.742643 -0.325211 8 7 0 -3.829932 3.466240 0.764792 9 7 0 8.696928 0.780185 -1.731244 10 6 0 -1.506681 -0.179441 -0.116627 11 6 0 -0.867547 -1.537789 0.291040 12 6 0 -1.387865 0.834094 1.047026 13 6 0 -2.976265 -0.397493 -0.489791 14 6 0 -0.783499 -2.491109 -0.903672 15 6 0 0.498766 -1.349443 0.899630 16 6 0 -3.934636 -0.764439 0.453132 17 6 0 -3.420276 -0.237462 -1.803046 18 6 0 2.669162 -0.932611 1.066609 19 6 0 -5.270053 -0.968560 0.152855 20 6 0 -4.752030 -0.433258 -2.158133 21 6 0 -3.306809 2.438540 1.412949 22 6 0 2.416286 -1.173667 2.389635 23 6 0 -5.651807 -0.795539 -1.168965 24 6 0 3.973953 -0.574160 0.479410 25 6 0 -2.993645 3.608019 -0.292554 26 6 0 5.158125 -0.666365 1.223096 27 6 0 4.034355 -0.132071 -0.848490 28 6 0 6.375393 -0.316889 0.660542 29 6 0 5.247174 0.218415 -1.422426 30 6 0 6.421052 0.127675 -0.666454 31 6 0 7.681720 0.489099 -1.256172 32 1 0 -1.519436 -1.969352 1.057736 33 1 0 -0.343555 1.144349 1.131953 34 1 0 -1.718972 0.407365 1.993654 35 1 0 -0.125218 -2.073262 -1.666059 36 1 0 -1.773574 -2.651012 -1.336573 37 1 0 -0.383528 -3.455333 -0.583054 38 1 0 -1.026593 1.241779 -1.341638 39 1 0 -2.695064 0.039493 -2.559110 40 1 0 -5.980301 -1.249130 0.920336 41 1 0 -5.093592 -0.310043 -3.178663 42 1 0 -3.674890 1.985466 2.323005 43 1 0 3.095591 -1.143337 3.228597 44 1 0 -3.115187 4.364798 -1.054135 45 1 0 5.135382 -1.024848 2.246385 46 1 0 3.117509 -0.064896 -1.422026 47 1 0 7.289587 -0.391442 1.238436 48 1 0 5.290849 0.562715 -2.449580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740846 4.679108 0.000000 4 O 4.531224 4.239654 6.295514 0.000000 5 N 4.975514 3.364560 6.045378 2.987511 0.000000 6 N 2.561245 5.341428 8.682225 3.077973 4.877086 7 N 5.885792 4.488916 6.301659 2.864204 1.349058 8 N 7.045064 4.506172 5.880807 4.817507 2.186425 9 N 9.345237 12.848354 15.737012 9.505875 11.254221 10 C 3.802583 2.863780 5.661163 1.407430 2.463458 11 C 2.834447 3.114776 6.351363 2.387172 3.818178 12 C 3.569806 2.876112 6.369529 2.406340 1.450895 13 C 4.990133 2.363659 4.129343 2.416668 2.826807 14 C 3.953227 4.138755 6.363596 2.816067 5.007970 15 C 1.744557 4.162277 7.820783 2.981267 4.309046 16 C 5.225261 1.351425 3.585383 3.725968 3.282241 17 C 6.219614 3.611941 3.610837 2.754450 3.633502 18 C 2.535012 6.261031 9.942719 4.323626 5.696861 19 C 6.536648 2.337056 2.342687 4.862691 4.317429 20 C 7.373752 4.107473 2.352159 4.144168 4.593007 21 C 5.820250 3.388071 5.775670 4.225222 1.341433 22 C 1.715279 6.012148 10.129820 5.047048 5.833052 23 C 7.480532 3.588225 1.340398 4.991880 4.852342 24 C 3.981054 7.642349 11.096882 5.128683 6.701475 25 C 7.009134 4.999212 6.173550 4.079871 2.086759 26 C 4.698480 8.732787 12.401806 6.498245 7.843894 27 C 4.972888 8.058296 11.025081 4.852171 6.793290 28 C 6.073749 10.007896 13.503528 7.428431 8.888751 29 C 6.290310 9.423201 12.245552 6.034640 7.973741 30 C 6.755955 10.316569 13.431540 7.228121 8.945333 31 C 8.189652 11.715493 14.696636 8.467228 10.207240 32 H 2.789399 2.388160 6.068941 3.304412 4.041778 33 H 3.266431 3.868707 7.410776 2.536662 2.078904 34 H 3.217481 2.282727 6.429200 3.350221 2.061179 35 H 4.400459 4.968937 6.901813 2.509200 5.191928 36 H 4.818614 3.952691 5.428866 3.121370 5.134176 37 H 3.891807 4.675994 7.063256 3.837000 5.915728 38 H 5.159594 4.537281 6.319982 0.973348 2.547325 39 H 6.418941 4.489454 4.494670 2.348244 3.909381 40 H 6.954117 2.580210 2.608369 5.832392 4.986636 41 H 8.326055 5.190393 2.590282 4.773605 5.423573 42 H 5.677808 2.970111 5.834033 4.872671 2.128585 43 H 2.451420 6.819076 11.090083 6.079142 6.630853 44 H 7.964983 5.998311 6.591642 4.683074 3.127526 45 H 4.424148 8.706185 12.639473 6.988165 8.073443 46 H 4.904785 7.434299 10.098646 3.923784 6.121267 47 H 6.774656 10.869780 14.500040 8.468446 9.801751 48 H 7.116454 9.900782 12.364537 6.202457 8.289193 6 7 8 9 10 6 N 0.000000 7 N 5.225426 0.000000 8 N 7.050256 2.253771 0.000000 9 N 7.614864 10.960876 13.052484 0.000000 10 C 3.212904 2.969902 4.411959 10.375043 0.000000 11 C 2.488290 4.469062 5.834422 10.046981 1.555569 12 C 3.591454 2.427743 3.601603 10.460628 1.547727 13 C 4.647698 3.294063 4.151043 11.797948 1.531821 14 C 2.992498 5.403144 6.895979 10.063038 2.546810 15 C 1.296341 4.946026 6.476621 8.869424 2.534462 16 C 5.514790 4.082705 4.243435 12.911769 2.561604 17 C 5.450038 3.618986 4.525375 12.160075 2.551318 18 C 1.380655 6.098934 7.853611 6.862625 4.405108 19 C 6.840175 4.972825 4.702751 14.201567 3.854647 20 C 6.787300 4.587851 4.959822 13.510335 3.842455 21 C 6.101923 2.198886 1.322851 12.519017 3.526171 22 C 2.315797 6.493486 7.948842 7.761807 4.760199 23 C 7.360923 5.157955 5.022092 14.445943 4.320771 24 C 2.460633 6.875635 8.792434 5.387740 5.527061 25 C 6.532787 1.321996 1.355529 12.113462 4.072697 26 C 3.739853 8.073577 9.903214 4.831538 6.815541 27 C 2.842069 6.699870 8.797587 4.832293 5.589360 28 C 4.878061 8.966172 10.884466 3.509093 7.921488 29 C 4.226364 7.747355 9.885654 3.508811 6.890426 30 C 5.071044 8.819339 10.875531 2.595989 7.952710 31 C 6.474992 9.978968 12.060921 1.158047 9.282900 32 H 3.328711 4.933699 5.913533 10.941319 2.140811 33 H 3.035555 2.721105 4.204855 9.490040 2.159684 34 H 3.997282 3.302533 3.914457 11.068191 2.200612 35 H 2.751943 5.337235 7.093661 9.272361 2.809936 36 H 4.032511 5.492112 6.787129 11.025439 2.769146 37 H 3.215179 6.409174 7.848730 10.085269 3.494352 38 H 3.798423 2.055018 4.152587 9.742265 1.936750 39 H 5.212522 3.575992 4.907020 11.446024 2.725053 40 H 7.583228 5.776678 5.184881 15.052244 4.715167 41 H 7.523279 5.202280 5.604283 13.909065 4.717950 42 H 6.401570 3.226319 2.155170 13.074844 3.916600 43 H 3.358696 7.324088 8.676486 7.724955 5.770661 44 H 7.265909 2.101911 2.150991 12.362605 4.910837 45 H 4.092492 8.464414 10.136166 5.635981 7.100390 46 H 2.469769 5.934710 8.094322 5.651521 4.806280 47 H 5.842817 9.923051 11.779209 3.488884 8.902554 48 H 4.861655 7.895912 10.097094 3.487790 7.224949 11 12 13 14 15 11 C 0.000000 12 C 2.543241 0.000000 13 C 2.521243 2.530145 0.000000 14 C 1.530758 3.902237 3.059860 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840829 4.494067 17 C 3.548588 3.660853 1.395490 3.583349 4.888747 18 C 3.670975 4.425053 5.880440 4.269870 2.216359 19 C 4.441304 4.372698 2.449608 4.854233 5.829410 20 C 4.723097 4.816309 2.436798 4.643022 6.144930 21 C 4.797903 2.527942 3.431146 6.002937 5.393951 22 C 3.914108 4.506136 6.162235 4.777044 2.434727 23 C 5.056846 5.074202 2.788950 5.161953 6.512713 24 C 4.940059 5.572652 7.019693 5.312340 3.585327 25 C 5.598233 3.473854 4.010403 6.515947 6.180183 26 C 6.159288 6.718063 8.317126 6.569302 4.720260 27 C 5.225248 5.824682 7.024807 5.364683 4.127749 28 C 7.354408 7.857627 9.422488 7.643542 5.971439 29 C 6.588629 7.106406 8.299042 6.631715 5.513393 30 C 7.537523 8.025848 9.413638 7.669411 6.301426 31 C 8.921441 9.363819 10.722221 8.981416 7.721564 32 H 1.095001 2.806552 2.643469 2.158924 2.117173 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721662 1.089878 2.897599 4.203660 3.033418 35 H 2.160560 4.172269 3.510025 1.090488 2.737888 36 H 2.170087 4.239845 2.691069 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722419 38 H 3.227527 2.449988 2.685903 3.766346 3.750258 39 H 3.735103 3.917191 2.133568 3.577499 4.908419 40 H 5.159417 5.044436 3.426073 5.645907 6.479876 41 H 5.604075 5.735671 3.423559 5.339432 6.999092 42 H 4.942002 2.860815 3.752119 6.229872 5.528745 43 H 4.948868 5.363848 7.158920 5.825760 3.494291 44 H 6.457703 4.456949 4.797625 7.243125 7.037784 45 H 6.334164 6.888170 8.583651 6.863376 4.839145 46 H 4.580904 5.215631 6.173635 4.623101 3.727997 47 H 8.291592 8.765657 10.410309 8.612314 6.866426 48 H 7.060379 7.543549 8.550319 6.972329 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767526 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402130 4.185270 6.869995 4.129224 4.805051 22 C 6.652196 7.247103 1.368375 8.007812 8.521452 23 C 2.362380 2.386050 8.617139 1.386679 1.385388 24 C 7.910921 7.745811 1.475049 9.258177 9.116976 25 C 4.534302 4.153471 7.384579 5.130838 4.785835 26 C 9.125830 9.106617 2.508050 10.487309 10.473692 27 C 8.099316 7.516237 2.484396 9.395447 8.888556 28 C 10.321823 10.101026 3.778910 11.674710 11.479460 29 C 9.422811 8.687773 3.763815 10.700584 10.047389 30 C 10.454168 9.913472 4.266661 11.770937 11.286165 31 C 11.808167 11.139178 5.704587 13.109484 12.500497 32 H 2.765963 3.846649 4.315004 3.985916 4.811554 33 H 4.123121 4.470999 3.659849 5.449165 5.722601 34 H 2.942023 4.210126 4.680883 4.229880 5.209934 35 H 4.551445 3.774432 4.071501 5.567598 4.933471 36 H 3.381182 2.958792 5.335362 4.156250 3.803234 37 H 4.574381 4.589653 4.290039 5.532064 5.540542 38 H 3.962679 2.851451 4.917949 5.012590 4.165488 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153590 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335546 4.693670 7.095118 3.997545 5.204907 43 H 7.567752 8.282184 2.213694 8.914861 9.544958 44 H 5.408551 4.672767 8.125194 5.877498 5.188392 45 H 9.249260 9.498272 2.735439 10.614100 10.840234 46 H 7.330643 6.551153 2.673434 8.581845 7.912471 47 H 11.257842 11.134428 4.655182 12.619672 12.511553 48 H 9.762000 8.771659 4.633879 10.984086 10.096352 21 22 23 24 25 21 C 0.000000 22 C 6.837818 0.000000 23 C 4.756528 8.826139 0.000000 24 C 7.934566 2.536670 9.768387 0.000000 25 C 2.091530 7.702337 5.217782 8.162963 0.000000 26 C 9.018403 3.022557 11.072185 1.401369 9.328393 27 C 8.100298 3.766765 9.714146 1.400860 7.980609 28 C 10.094728 4.404357 12.174964 2.421965 10.202557 29 C 9.281106 4.948093 10.948979 2.422034 8.982045 30 C 10.212507 5.203011 12.118530 2.791751 10.044357 31 C 11.474855 6.616759 13.395553 4.229693 11.163316 32 H 4.769736 4.230482 4.838648 5.697222 5.924832 33 H 3.245729 3.817287 6.102043 4.692543 3.888684 34 H 2.642747 4.444865 5.188094 5.972078 4.134697 35 H 6.321326 4.870027 5.694107 4.863491 6.510863 36 H 5.984499 5.798457 4.302506 6.375357 6.461735 37 H 6.875124 4.677802 5.930645 5.330818 7.535783 38 H 3.770858 5.622294 5.056984 5.623105 3.250993 39 H 4.680482 7.217183 3.372257 7.354247 4.238019 40 H 4.581390 8.524506 2.163060 9.986849 5.829503 41 H 5.641827 9.388826 2.141541 9.781187 5.300058 42 H 1.081185 6.861996 4.882217 8.273773 3.152447 43 H 7.557588 1.079923 9.796759 2.941685 8.488385 44 H 3.135873 8.551686 5.751236 8.775019 1.080506 45 H 9.162983 2.726931 11.317272 2.161999 9.694883 46 H 7.454941 4.031109 8.803339 2.146696 7.218879 47 H 10.969177 5.068156 13.169607 3.406309 11.139321 48 H 9.610285 5.890343 11.100745 3.406712 9.086224 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407681 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805508 6.152552 8.075687 7.531570 8.391764 33 H 5.792710 4.971670 6.892149 6.215985 7.073034 34 H 7.002937 6.439686 8.235320 7.760960 8.568221 35 H 6.183874 4.662477 7.124315 5.845831 6.978324 36 H 7.651091 6.349436 8.708747 7.584978 8.678829 37 H 6.461458 5.534638 7.555090 6.775380 7.690723 38 H 6.962012 5.267243 7.824805 6.357197 7.560723 39 H 8.745050 6.945555 9.631529 8.025161 9.310934 40 H 11.157769 10.230830 12.393536 11.562803 12.578038 41 H 11.162444 9.422356 12.094510 10.502147 11.793635 42 H 9.287851 8.600861 10.443794 9.836359 10.691881 43 H 2.916091 4.304251 4.246767 5.302423 5.276892 44 H 9.947164 8.448672 10.720514 9.341157 10.442383 45 H 1.084503 3.404051 2.133947 3.875355 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398663 3.329165 0.000000 34 H 9.946912 2.562136 1.782539 0.000000 35 H 8.226907 3.061650 4.269610 4.699687 0.000000 36 H 9.963401 2.502391 4.747984 4.521843 1.777479 37 H 9.003325 2.488095 4.909167 4.831487 1.774752 38 H 8.741198 4.038719 2.568012 3.507108 3.450685 39 H 10.467924 4.301062 4.513785 4.670733 3.444616 40 H 13.943078 4.520720 6.127513 4.696265 6.453729 41 H 12.943848 5.785756 6.577197 6.217362 5.484674 42 H 12.000926 4.678405 3.636464 2.534658 6.707166 43 H 6.618956 5.166567 4.632187 5.206706 5.932625 44 H 11.473232 6.864974 4.778307 5.186493 7.124815 45 H 4.587349 6.825803 5.997177 7.006946 6.639300 46 H 4.600700 5.592623 4.468116 5.939820 3.822090 47 H 2.674357 8.951053 7.786839 9.075384 8.139039 48 H 2.673183 8.067999 6.701656 8.300847 6.074213 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801233 0.000000 39 H 3.095571 4.632688 2.389880 0.000000 40 H 4.975486 6.200917 5.988353 4.955792 0.000000 41 H 4.460488 6.230147 4.724754 2.501791 4.297665 42 H 6.205195 6.991462 4.582156 5.346206 4.212482 43 H 6.842707 5.654934 6.600623 8.272142 9.365419 44 H 7.148517 8.296886 3.768041 4.598883 6.604816 45 H 7.950829 6.661183 7.482075 9.248864 11.196746 46 H 5.533353 4.945321 4.345969 5.923670 9.468855 47 H 9.689026 8.460612 8.859065 10.691132 13.301381 48 H 7.840466 7.199110 6.449709 8.003784 11.902854 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.431207 7.513250 0.000000 44 H 5.502895 4.168881 9.341044 0.000000 45 H 11.600604 9.310680 2.267053 10.392960 0.000000 46 H 8.400480 8.022839 4.774077 7.655328 4.295411 47 H 13.147643 11.271457 4.702732 11.667777 2.461252 48 H 10.446525 10.256036 6.322299 9.330838 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6622703466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= 0.000002 -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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 947. 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 947. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2402 727. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000676 -0.000003178 -0.000001896 2 9 0.000000416 -0.000002409 -0.000000100 3 9 -0.000000272 0.000001285 0.000000626 4 8 -0.000000479 0.000001324 0.000000633 5 7 -0.000000264 -0.000001034 0.000002878 6 7 0.000000140 -0.000000415 -0.000001516 7 7 -0.000000310 0.000000057 0.000003851 8 7 -0.000000131 -0.000001085 0.000005273 9 7 -0.000000309 0.000002805 -0.000001173 10 6 0.000000360 -0.000000057 0.000000290 11 6 0.000000090 -0.000000548 -0.000001531 12 6 0.000000238 -0.000001219 0.000001430 13 6 -0.000000134 0.000000357 0.000000430 14 6 -0.000000055 0.000000977 -0.000002800 15 6 0.000000304 -0.000000895 -0.000001816 16 6 0.000000323 -0.000000916 0.000000232 17 6 -0.000000611 0.000001989 0.000000520 18 6 0.000000321 -0.000000929 -0.000001713 19 6 -0.000000072 -0.000000610 0.000000124 20 6 -0.000000423 0.000002275 0.000000820 21 6 0.000000400 -0.000002079 0.000004094 22 6 0.000000780 -0.000002826 -0.000001876 23 6 -0.000000214 0.000000982 0.000000503 24 6 0.000000198 -0.000000358 -0.000001598 25 6 -0.000000286 0.000000140 0.000005455 26 6 0.000000283 -0.000001153 -0.000001950 27 6 -0.000000290 0.000001289 -0.000001016 28 6 0.000000244 -0.000000353 -0.000001842 29 6 -0.000000321 0.000002124 -0.000000896 30 6 -0.000000031 0.000001315 -0.000001395 31 6 -0.000000615 0.000002023 -0.000001140 32 1 0.000000465 -0.000001452 -0.000002018 33 1 0.000000143 -0.000001409 0.000001658 34 1 0.000000401 -0.000002645 0.000001028 35 1 -0.000000259 0.000002031 -0.000002377 36 1 -0.000000127 0.000001469 -0.000002694 37 1 0.000000127 0.000000691 -0.000004018 38 1 -0.000000365 0.000001563 0.000001896 39 1 -0.000000599 0.000002867 0.000000856 40 1 0.000000358 -0.000001598 0.000000093 41 1 -0.000000776 0.000003466 0.000001053 42 1 0.000000377 -0.000003131 0.000003443 43 1 0.000000940 -0.000003724 -0.000002096 44 1 -0.000000573 0.000001012 0.000006206 45 1 0.000000605 -0.000002372 -0.000002490 46 1 -0.000000353 0.000001959 -0.000000712 47 1 0.000000332 -0.000000979 -0.000002224 48 1 -0.000000650 0.000003374 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 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 0.000000400 RMS 0.000000057 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= -3.18D-11 DEPred=-2.66D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00126 0.00253 0.00363 0.00479 0.00570 Eigenvalues --- 0.00835 0.00965 0.01308 0.01478 0.01503 Eigenvalues --- 0.01602 0.01833 0.01942 0.02089 0.02107 Eigenvalues --- 0.02149 0.02154 0.02186 0.02190 0.02196 Eigenvalues --- 0.02202 0.02209 0.02217 0.02239 0.02241 Eigenvalues --- 0.02273 0.02281 0.02285 0.02308 0.02487 Eigenvalues --- 0.02505 0.02659 0.02757 0.02875 0.04072 Eigenvalues --- 0.04888 0.05163 0.05371 0.05637 0.05696 Eigenvalues --- 0.05731 0.05830 0.06714 0.07013 0.07159 Eigenvalues --- 0.07826 0.08460 0.08722 0.09236 0.12340 Eigenvalues --- 0.14014 0.14933 0.15287 0.15962 0.15993 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16012 Eigenvalues --- 0.16035 0.16045 0.16100 0.16306 0.17296 Eigenvalues --- 0.17702 0.19905 0.20494 0.20650 0.22073 Eigenvalues --- 0.22451 0.22762 0.23108 0.23760 0.24097 Eigenvalues --- 0.24226 0.24599 0.24929 0.24998 0.25172 Eigenvalues --- 0.25491 0.25976 0.26383 0.26999 0.27947 Eigenvalues --- 0.28461 0.29090 0.30059 0.31320 0.31755 Eigenvalues --- 0.32572 0.33784 0.34102 0.34175 0.34559 Eigenvalues --- 0.34575 0.34639 0.34940 0.34987 0.35192 Eigenvalues --- 0.35472 0.35488 0.35539 0.35624 0.35664 Eigenvalues --- 0.35706 0.35809 0.35928 0.36242 0.36482 Eigenvalues --- 0.37322 0.40179 0.41136 0.42126 0.42543 Eigenvalues --- 0.42947 0.43444 0.44374 0.46061 0.46170 Eigenvalues --- 0.46574 0.46858 0.47348 0.47536 0.47681 Eigenvalues --- 0.48073 0.49371 0.49916 0.50303 0.52310 Eigenvalues --- 0.52920 0.53320 0.55258 0.56557 0.60543 Eigenvalues --- 0.63648 0.66035 1.30389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.90555089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25517690D-03 Quartic linear search produced a step of -0.19714. Iteration 1 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29673 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 -0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 -0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 -0.00000 0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 -0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92745 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 -0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 -0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 -0.00000 -0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 0.00000 0.00000 -0.00000 0.00000 2.07640 A47 2.20331 -0.00000 -0.00000 0.00000 0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 -0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 -0.00000 -0.00000 -0.00000 -0.00000 2.09167 A54 1.92504 -0.00000 -0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 0.00000 0.00000 1.92125 A58 2.10963 0.00000 0.00000 -0.00000 0.00000 2.10963 A59 2.25226 -0.00000 -0.00000 0.00000 -0.00000 2.25226 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 -0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 -0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 0.00000 -0.00000 0.00000 0.00000 2.11791 A64 2.08540 -0.00000 -0.00000 0.00000 -0.00000 2.08540 A65 2.07988 -0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 -0.00000 0.00000 0.00000 2.09990 A71 2.07696 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.10572 -0.00000 -0.00000 0.00000 0.00000 2.10572 A73 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 -0.00000 -0.00000 0.00000 0.00000 2.08683 A76 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A77 2.09384 -0.00000 -0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 -0.00000 -0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 -0.00000 -0.00000 0.00000 0.00000 2.09169 A84 3.14173 -0.00000 -0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 -0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D3 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12661 -0.00000 -0.00000 0.00000 0.00000 3.12661 D5 -2.90018 0.00000 -0.00000 0.00000 0.00000 -2.90018 D6 -0.82132 0.00000 -0.00000 0.00000 0.00000 -0.82132 D7 1.30076 0.00000 -0.00000 0.00000 0.00000 1.30076 D8 3.02894 0.00000 0.00000 0.00001 0.00001 3.02895 D9 0.01402 0.00000 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-0.00000 -0.00000 -0.83210 D46 -2.91252 -0.00000 -0.00000 -0.00000 -0.00000 -2.91252 D47 1.25939 0.00000 -0.00000 -0.00000 -0.00000 1.25938 D48 -3.04268 -0.00000 0.00000 -0.00000 -0.00000 -3.04268 D49 0.10015 -0.00000 0.00000 -0.00000 -0.00000 0.10015 D50 1.18218 0.00000 0.00000 -0.00000 0.00000 1.18218 D51 -1.95817 0.00000 0.00000 -0.00000 0.00000 -1.95817 D52 -0.93663 -0.00000 0.00000 -0.00000 -0.00000 -0.93663 D53 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 D54 1.10610 -0.00000 0.00000 -0.00000 -0.00000 1.10610 D55 -0.99505 -0.00000 0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08737 -0.00000 0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 0.00000 0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 0.00000 0.00000 -0.00000 -0.00000 3.11899 D59 1.02667 -0.00000 0.00000 -0.00000 -0.00000 1.02667 D60 -3.12888 0.00000 0.00000 -0.00000 -0.00000 -3.12888 D61 1.05316 0.00000 0.00000 -0.00000 -0.00000 1.05316 D62 -1.03916 -0.00000 0.00000 -0.00000 -0.00000 -1.03916 D63 1.86192 0.00000 0.00000 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0.00000 0.00140 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95714 0.00000 0.00001 -0.00003 -0.00002 -2.95716 D90 0.18452 0.00000 0.00001 -0.00003 -0.00002 0.18450 D91 0.19261 0.00000 0.00001 -0.00003 -0.00002 0.19258 D92 -2.94892 0.00000 0.00001 -0.00003 -0.00002 -2.94894 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 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 -0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.480919D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550582 2.613064 2 9 0 -3.555509 -0.924496 1.740372 3 9 0 -6.938735 -0.986758 -1.491338 4 8 0 -0.783482 0.306940 -1.221740 5 7 0 -2.203939 2.004665 0.784565 6 7 0 1.569242 -1.036891 0.238650 7 7 0 -1.994783 2.742643 -0.325209 8 7 0 -3.829920 3.466256 0.764809 9 7 0 8.696930 0.780184 -1.731243 10 6 0 -1.506683 -0.179441 -0.116628 11 6 0 -0.867547 -1.537790 0.291037 12 6 0 -1.387869 0.834092 1.047026 13 6 0 -2.976267 -0.397495 -0.489793 14 6 0 -0.783498 -2.491107 -0.903678 15 6 0 0.498765 -1.349443 0.899627 16 6 0 -3.934638 -0.764443 0.453130 17 6 0 -3.420279 -0.237463 -1.803047 18 6 0 2.669161 -0.932611 1.066608 19 6 0 -5.270055 -0.968565 0.152852 20 6 0 -4.752032 -0.433260 -2.158135 21 6 0 -3.306802 2.438549 1.412961 22 6 0 2.416285 -1.173671 2.389632 23 6 0 -5.651809 -0.795544 -1.168967 24 6 0 3.973952 -0.574160 0.479409 25 6 0 -2.993639 3.608029 -0.292542 26 6 0 5.158122 -0.666345 1.223103 27 6 0 4.034358 -0.132092 -0.848498 28 6 0 6.375391 -0.316869 0.660549 29 6 0 5.247178 0.218393 -1.422433 30 6 0 6.421053 0.127674 -0.666454 31 6 0 7.681721 0.489098 -1.256172 32 1 0 -1.519436 -1.969355 1.057731 33 1 0 -0.343559 1.144347 1.131956 34 1 0 -1.718978 0.407361 1.993652 35 1 0 -0.125218 -2.073257 -1.666064 36 1 0 -1.773572 -2.651012 -1.336580 37 1 0 -0.383524 -3.455330 -0.583062 38 1 0 -1.026596 1.241780 -1.341637 39 1 0 -2.695066 0.039494 -2.559111 40 1 0 -5.980302 -1.249137 0.920332 41 1 0 -5.093594 -0.310044 -3.178665 42 1 0 -3.674881 1.985477 2.323018 43 1 0 3.095591 -1.143345 3.228595 44 1 0 -3.115179 4.364811 -1.054120 45 1 0 5.135377 -1.024810 2.246398 46 1 0 3.117515 -0.064933 -1.422039 47 1 0 7.289582 -0.391406 1.238448 48 1 0 5.290855 0.562677 -2.449593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445130 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531226 4.239656 6.295513 0.000000 5 N 4.975515 3.364564 6.045382 2.987513 0.000000 6 N 2.561245 5.341430 8.682226 3.077975 4.877087 7 N 5.885793 4.488920 6.301662 2.864205 1.349057 8 N 7.045064 4.506188 5.880838 4.817515 2.186425 9 N 9.345237 12.848358 15.737015 9.505880 11.254225 10 C 3.802583 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569807 2.876113 6.369530 2.406341 1.450895 13 C 4.990133 2.363660 4.129343 2.416668 2.826810 14 C 3.953227 4.138758 6.363596 2.816066 5.007972 15 C 1.744557 4.162279 7.820784 2.981268 4.309047 16 C 5.225262 1.351425 3.585384 3.725968 3.282245 17 C 6.219614 3.611942 3.610837 2.754449 3.633505 18 C 2.535012 6.261034 9.942720 4.323628 5.696862 19 C 6.536649 2.337056 2.342687 4.862691 4.317433 20 C 7.373752 4.107473 2.352159 4.144167 4.593010 21 C 5.820250 3.388085 5.775692 4.225228 1.341433 22 C 1.715279 6.012150 10.129821 5.047051 5.833055 23 C 7.480532 3.588225 1.340398 4.991880 4.852346 24 C 3.981055 7.642352 11.096884 5.128686 6.701477 25 C 7.009134 4.999222 6.173569 4.079877 2.086759 26 C 4.698480 8.732788 12.401807 6.498246 7.843886 27 C 4.972888 8.058302 11.025084 4.852179 6.793304 28 C 6.073749 10.007897 13.503530 7.428432 8.888745 29 C 6.290311 9.423207 12.245555 6.034648 7.973754 30 C 6.755956 10.316572 13.431543 7.228126 8.945336 31 C 8.189652 11.715496 14.696639 8.467232 10.207243 32 H 2.789399 2.388163 6.068942 3.304411 4.041782 33 H 3.266430 3.868708 7.410777 2.536665 2.078904 34 H 3.217484 2.282727 6.429198 3.350222 2.061179 35 H 4.400459 4.968939 6.901813 2.509197 5.191927 36 H 4.818614 3.952694 5.428867 3.121369 5.134179 37 H 3.891807 4.675998 7.063257 3.836998 5.915730 38 H 5.159595 4.537283 6.319983 0.973348 2.547325 39 H 6.418940 4.489454 4.494670 2.348242 3.909383 40 H 6.954117 2.580209 2.608369 5.832392 4.986640 41 H 8.326054 5.190393 2.590282 4.773604 5.423576 42 H 5.677807 2.970129 5.834058 4.872678 2.128586 43 H 2.451420 6.819078 11.090085 6.079146 6.630857 44 H 7.964984 5.998321 6.591664 4.683079 3.127525 45 H 4.424147 8.706183 12.639474 6.988163 8.073427 46 H 4.904787 7.434308 10.098650 3.923797 6.121291 47 H 6.774656 10.869780 14.500041 8.468445 9.801740 48 H 7.116455 9.900790 12.364541 6.202466 8.289213 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050258 2.253771 0.000000 9 N 7.614865 10.960880 13.052480 0.000000 10 C 3.212905 2.969903 4.411969 10.375046 0.000000 11 C 2.488290 4.469063 5.834431 10.046981 1.555569 12 C 3.591456 2.427744 3.601604 10.460633 1.547727 13 C 4.647700 3.294065 4.151063 11.797951 1.531821 14 C 2.992498 5.403145 6.895992 10.063036 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514792 4.082708 4.243457 12.911772 2.561604 17 C 5.450040 3.618988 4.525398 12.160078 2.551318 18 C 1.380655 6.098936 7.853609 6.862625 4.405109 19 C 6.840177 4.972828 4.702778 14.201571 3.854647 20 C 6.787301 4.587853 4.959850 13.510338 3.842455 21 C 6.101925 2.198886 1.322851 12.519016 3.526179 22 C 2.315797 6.493489 7.948840 7.761808 4.760201 23 C 7.360925 5.157958 5.022122 14.445946 4.320771 24 C 2.460633 6.875638 8.792431 5.387740 5.527064 25 C 6.532789 1.321996 1.355529 12.113462 4.072704 26 C 3.739854 8.073569 9.903198 4.831538 6.815540 27 C 2.842068 6.699886 8.797599 4.832293 5.589366 28 C 4.878062 8.966166 10.884451 3.509093 7.921489 29 C 4.226363 7.747370 9.885664 3.508811 6.890431 30 C 5.071045 8.819343 10.875528 2.595989 7.952712 31 C 6.474993 9.978972 12.060917 1.158047 9.282902 32 H 3.328711 4.933701 5.913545 10.941319 2.140811 33 H 3.035556 2.721106 4.204851 9.490045 2.159684 34 H 3.997285 3.302533 3.914456 11.068196 2.200611 35 H 2.751942 5.337233 7.093671 9.272360 2.809935 36 H 4.032511 5.492114 6.787147 11.025437 2.769146 37 H 3.215176 6.409174 7.848742 10.085264 3.494352 38 H 3.798424 2.055019 4.152594 9.742269 1.936750 39 H 5.212523 3.575994 4.907040 11.446027 2.725052 40 H 7.583229 5.776681 5.184907 15.052247 4.715167 41 H 7.523280 5.202283 5.604311 13.909068 4.717950 42 H 6.401572 3.226319 2.155171 13.074841 3.916609 43 H 3.358696 7.324092 8.676483 7.724956 5.770663 44 H 7.265910 2.101911 2.150991 12.362604 4.910843 45 H 4.092494 8.464398 10.136140 5.635981 7.100387 46 H 2.469765 5.934737 8.094347 5.651522 4.806290 47 H 5.842819 9.923040 11.779186 3.488884 8.902553 48 H 4.861653 7.895935 10.097113 3.487790 7.224956 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064974 1.393639 3.840831 4.494068 17 C 3.548588 3.660852 1.395490 3.583349 4.888748 18 C 3.670975 4.425055 5.880442 4.269869 2.216360 19 C 4.441305 4.372699 2.449608 4.854234 5.829411 20 C 4.723097 4.816309 2.436798 4.643022 6.144930 21 C 4.797910 2.527942 3.431161 6.002948 5.393953 22 C 3.914108 4.506139 6.162237 4.777043 2.434727 23 C 5.056847 5.074202 2.788950 5.161954 6.512714 24 C 4.940059 5.572655 7.019695 5.312339 3.585328 25 C 5.598239 3.473855 4.010416 6.515955 6.180185 26 C 6.159290 6.718059 8.317126 6.569307 4.720262 27 C 5.225247 5.824695 7.024812 5.364674 4.127748 28 C 7.354409 7.857625 9.422489 7.643546 5.971440 29 C 6.588628 7.106417 8.299048 6.631707 5.513393 30 C 7.537523 8.025852 9.413642 7.669409 6.301427 31 C 8.921441 9.363824 10.722225 8.981414 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117173 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721663 1.089878 2.897597 4.203661 3.033420 35 H 2.160560 4.172269 3.510025 1.090488 2.737888 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766344 3.750257 39 H 3.735102 3.917190 2.133568 3.577498 4.908418 40 H 5.159418 5.044437 3.426072 5.645908 6.479877 41 H 5.604075 5.735670 3.423559 5.339432 6.999092 42 H 4.942012 2.860816 3.752136 6.229885 5.528748 43 H 4.948868 5.363852 7.158922 5.825759 3.494291 44 H 6.457708 4.456949 4.797637 7.243133 7.037785 45 H 6.334168 6.888159 8.583649 6.863387 4.839147 46 H 4.580901 5.215650 6.173643 4.623085 3.727995 47 H 8.291595 8.765651 10.410308 8.612320 6.866428 48 H 7.060378 7.543564 8.550325 6.972317 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767527 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402148 4.185286 6.869993 4.129245 4.805070 22 C 6.652198 7.247105 1.368375 8.007814 8.521453 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745814 1.475049 9.258179 9.116978 25 C 4.534316 4.153487 7.384579 5.130854 4.785854 26 C 9.125830 9.106618 2.508050 10.487310 10.473693 27 C 8.099321 7.516241 2.484396 9.395451 8.888560 28 C 10.321824 10.101027 3.778910 11.674711 11.479462 29 C 9.422816 8.687778 3.763815 10.700588 10.047393 30 C 10.454171 9.913475 4.266662 11.770940 11.286168 31 C 11.808170 11.139181 5.704587 13.109487 12.500499 32 H 2.765964 3.846649 4.315004 3.985917 4.811554 33 H 4.123122 4.471000 3.659851 5.449166 5.722601 34 H 2.942021 4.210125 4.680887 4.229878 5.209932 35 H 4.551446 3.774431 4.071501 5.567599 4.933470 36 H 3.381184 2.958793 5.335362 4.156252 3.803235 37 H 4.574383 4.589653 4.290036 5.532066 5.540543 38 H 3.962680 2.851452 4.917951 5.012592 4.165489 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335569 4.693687 7.095116 3.997570 5.204928 43 H 7.567753 8.282186 2.213694 8.914863 9.544960 44 H 5.408564 4.672783 8.125193 5.877515 5.188412 45 H 9.249258 9.498272 2.735439 10.614100 10.840234 46 H 7.330651 6.551159 2.673434 8.581851 7.912475 47 H 11.257842 11.134429 4.655182 12.619672 12.511554 48 H 9.762007 8.771665 4.633879 10.984091 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837817 0.000000 23 C 4.756550 8.826140 0.000000 24 C 7.934565 2.536670 9.768389 0.000000 25 C 2.091530 7.702337 5.217800 8.162962 0.000000 26 C 9.018389 3.022556 11.072186 1.401369 9.328379 27 C 8.100310 3.766767 9.714149 1.400860 7.980623 28 C 10.094717 4.404357 12.174965 2.421965 10.202545 29 C 9.281116 4.948095 10.948983 2.422034 8.982057 30 C 10.212506 5.203012 12.118533 2.791751 10.044357 31 C 11.474853 6.616759 13.395556 4.229693 11.163316 32 H 4.769746 4.230482 4.838649 5.697222 5.924840 33 H 3.245725 3.817289 6.102043 4.692546 3.888682 34 H 2.642746 4.444869 5.188092 5.972083 4.134697 35 H 6.321334 4.870027 5.694108 4.863491 6.510869 36 H 5.984513 5.798456 4.302508 6.375356 6.461747 37 H 6.875134 4.677800 5.930647 5.330815 7.535791 38 H 3.770862 5.622295 5.056985 5.623107 3.250998 39 H 4.680496 7.217183 3.372257 7.354249 4.238033 40 H 4.581410 8.524507 2.163060 9.986851 5.829519 41 H 5.641845 9.388827 2.141541 9.781189 5.300077 42 H 1.081185 6.861993 4.882242 8.273771 3.152447 43 H 7.557587 1.079923 9.796760 2.941686 8.488385 44 H 3.135873 8.551685 5.751256 8.775018 1.080506 45 H 9.162961 2.726928 11.317272 2.161999 9.694860 46 H 7.454964 4.031112 8.803344 2.146696 7.218907 47 H 10.969159 5.068154 13.169608 3.406309 11.139302 48 H 9.610303 5.890344 11.100750 3.406712 9.086247 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805510 6.152550 8.075689 7.531568 8.391765 33 H 5.792703 4.971685 6.892145 6.215998 7.073039 34 H 7.002935 6.439697 8.235319 7.760971 8.568226 35 H 6.183880 4.662468 7.124320 5.845823 6.978322 36 H 7.651096 6.349428 8.708751 7.584971 8.678828 37 H 6.461464 5.534623 7.555093 6.775367 7.690718 38 H 6.962009 5.267254 7.824803 6.357207 7.560726 39 H 8.745051 6.945559 9.631531 8.025165 9.310937 40 H 11.157769 10.230835 12.393537 11.562807 12.578041 41 H 11.162446 9.422360 12.094512 10.502150 11.793638 42 H 9.287837 8.600871 10.443781 9.836368 10.691878 43 H 2.916087 4.304254 4.246765 5.302426 5.276893 44 H 9.947150 8.448687 10.720501 9.341170 10.442382 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398668 3.329164 0.000000 34 H 9.946918 2.562137 1.782539 0.000000 35 H 8.226905 3.061649 4.269609 4.699687 0.000000 36 H 9.963399 2.502391 4.747984 4.521844 1.777480 37 H 9.003320 2.488095 4.909166 4.831488 1.774752 38 H 8.741202 4.038719 2.568014 3.507107 3.450682 39 H 10.467927 4.301061 4.513785 4.670731 3.444614 40 H 13.943081 4.520721 6.127514 4.696263 6.453730 41 H 12.943851 5.785756 6.577198 6.217360 5.484673 42 H 12.000923 4.678418 3.636459 2.534657 6.707176 43 H 6.618957 5.166567 4.632190 5.206711 5.932624 44 H 11.473231 6.864982 4.778305 5.186493 7.124820 45 H 4.587349 6.825806 5.997163 7.006938 6.639311 46 H 4.600700 5.592620 4.468141 5.939838 3.822071 47 H 2.674358 8.951055 7.786830 9.075380 8.139046 48 H 2.673183 8.067997 6.701676 8.300862 6.074200 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801232 0.000000 39 H 3.095570 4.632687 2.389880 0.000000 40 H 4.975488 6.200920 5.988354 4.955792 0.000000 41 H 4.460488 6.230147 4.724755 2.501792 4.297665 42 H 6.205212 6.991474 4.582161 5.346221 4.212508 43 H 6.842706 5.654931 6.600626 8.272143 9.365421 44 H 7.148529 8.296894 3.768046 4.598898 6.604832 45 H 7.950839 6.661197 7.482067 9.248864 11.196745 46 H 5.533339 4.945296 4.345989 5.923676 9.468861 47 H 9.689033 8.460620 8.859060 10.691133 13.301381 48 H 7.840455 7.199090 6.449724 8.003790 11.902859 41 42 43 44 45 41 H 0.000000 42 H 6.127861 0.000000 43 H 10.431209 7.513247 0.000000 44 H 5.502917 4.168881 9.341044 0.000000 45 H 11.600605 9.310657 2.267045 10.392936 0.000000 46 H 8.400484 8.022859 4.774081 7.655356 4.295411 47 H 13.147645 11.271438 4.702729 11.667756 2.461252 48 H 10.446529 10.256052 6.322303 9.330862 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611822134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1646. 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 4.22D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2548 982. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000791 -0.000003168 -0.000001933 2 9 0.000000503 -0.000002425 -0.000000190 3 9 -0.000000342 0.000001282 0.000000609 4 8 -0.000000358 0.000001464 0.000000681 5 7 -0.000000134 -0.000001327 0.000002950 6 7 0.000000130 -0.000000216 -0.000001596 7 7 -0.000000141 0.000000280 0.000003966 8 7 -0.000000119 -0.000001336 0.000005243 9 7 -0.000000450 0.000002755 -0.000001129 10 6 -0.000000049 0.000000006 0.000000286 11 6 0.000000151 -0.000000409 -0.000001542 12 6 0.000000290 -0.000001384 0.000001478 13 6 -0.000000162 0.000000375 0.000000433 14 6 -0.000000040 0.000001045 -0.000002765 15 6 0.000000356 -0.000001084 -0.000001698 16 6 0.000000248 -0.000000818 0.000000144 17 6 -0.000000399 0.000001912 0.000000709 18 6 0.000000313 -0.000001226 -0.000001658 19 6 0.000000093 -0.000000606 0.000000203 20 6 -0.000000476 0.000002276 0.000000738 21 6 0.000000269 -0.000001879 0.000004030 22 6 0.000000638 -0.000002682 -0.000001896 23 6 -0.000000214 0.000000955 0.000000625 24 6 0.000000141 -0.000000297 -0.000001595 25 6 -0.000000403 0.000000086 0.000005299 26 6 0.000000423 -0.000001208 -0.000001979 27 6 -0.000000211 0.000001410 -0.000001069 28 6 0.000000238 -0.000000297 -0.000002054 29 6 -0.000000227 0.000002137 -0.000000862 30 6 -0.000000066 0.000001293 -0.000001345 31 6 -0.000000614 0.000002027 -0.000001093 32 1 0.000000392 -0.000001447 -0.000001945 33 1 0.000000204 -0.000001414 0.000001639 34 1 0.000000428 -0.000002616 0.000000995 35 1 -0.000000259 0.000001999 -0.000002397 36 1 -0.000000128 0.000001480 -0.000002685 37 1 0.000000123 0.000000663 -0.000004019 38 1 -0.000000397 0.000001558 0.000001877 39 1 -0.000000651 0.000002892 0.000000819 40 1 0.000000331 -0.000001596 0.000000069 41 1 -0.000000783 0.000003486 0.000000982 42 1 0.000000400 -0.000003169 0.000003416 43 1 0.000000880 -0.000003708 -0.000002084 44 1 -0.000000587 0.000001017 0.000006213 45 1 0.000000623 -0.000002423 -0.000002435 46 1 -0.000000382 0.000001966 -0.000000744 47 1 0.000000303 -0.000001017 -0.000002200 48 1 -0.000000677 0.000003385 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000067 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= -2.27D-11 DEPred=-6.48D-12 R= 3.51D+00 Trust test= 3.51D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00164 0.00252 0.00296 0.00470 0.00576 Eigenvalues --- 0.00839 0.00963 0.01300 0.01478 0.01504 Eigenvalues --- 0.01601 0.01833 0.01946 0.02089 0.02107 Eigenvalues --- 0.02149 0.02154 0.02186 0.02190 0.02196 Eigenvalues --- 0.02202 0.02209 0.02217 0.02239 0.02240 Eigenvalues --- 0.02273 0.02281 0.02284 0.02309 0.02487 Eigenvalues --- 0.02504 0.02673 0.02760 0.02895 0.04072 Eigenvalues --- 0.04894 0.05184 0.05385 0.05636 0.05697 Eigenvalues --- 0.05727 0.05852 0.06696 0.06972 0.07200 Eigenvalues --- 0.07840 0.08462 0.08756 0.09239 0.12357 Eigenvalues --- 0.14155 0.14985 0.15288 0.15964 0.15992 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16011 Eigenvalues --- 0.16038 0.16044 0.16102 0.16305 0.17304 Eigenvalues --- 0.17717 0.19971 0.20570 0.20737 0.22071 Eigenvalues --- 0.22457 0.22759 0.23109 0.23751 0.24093 Eigenvalues --- 0.24240 0.24565 0.24926 0.24999 0.25169 Eigenvalues --- 0.25497 0.25975 0.26383 0.26960 0.27920 Eigenvalues --- 0.28519 0.29116 0.30065 0.31329 0.31823 Eigenvalues --- 0.32577 0.33858 0.34091 0.34156 0.34557 Eigenvalues --- 0.34575 0.34625 0.34948 0.35025 0.35226 Eigenvalues --- 0.35471 0.35490 0.35542 0.35624 0.35662 Eigenvalues --- 0.35706 0.35806 0.35928 0.36238 0.36487 Eigenvalues --- 0.37337 0.40155 0.41146 0.42153 0.42581 Eigenvalues --- 0.42993 0.43494 0.44359 0.46061 0.46224 Eigenvalues --- 0.46553 0.46885 0.47351 0.47551 0.47683 Eigenvalues --- 0.48081 0.49373 0.49869 0.50357 0.52290 Eigenvalues --- 0.52921 0.53316 0.55248 0.56560 0.60556 Eigenvalues --- 0.63676 0.66038 1.30297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-7.56546321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64074461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29673 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 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0.00000 2.10964 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 0.00000 0.00000 2.08192 A62 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08540 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 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0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000451 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-5.373744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757917 -1.550569 2.613078 2 9 0 -3.555505 -0.924465 1.740387 3 9 0 -6.938736 -0.986764 -1.491316 4 8 0 -0.783479 0.306922 -1.221746 5 7 0 -2.203931 2.004674 0.784540 6 7 0 1.569242 -1.036890 0.238660 7 7 0 -1.994772 2.742641 -0.325241 8 7 0 -3.829937 3.466238 0.764741 9 7 0 8.696923 0.780203 -1.731236 10 6 0 -1.506680 -0.179444 -0.116626 11 6 0 -0.867547 -1.537790 0.291053 12 6 0 -1.387860 0.834105 1.047015 13 6 0 -2.976265 -0.397499 -0.489786 14 6 0 -0.783498 -2.491119 -0.903652 15 6 0 0.498766 -1.349439 0.899641 16 6 0 -3.934636 -0.764431 0.453143 17 6 0 -3.420278 -0.237484 -1.803042 18 6 0 2.669162 -0.932610 1.066614 19 6 0 -5.270054 -0.968553 0.152871 20 6 0 -4.752032 -0.433282 -2.158125 21 6 0 -3.306811 2.438547 1.412913 22 6 0 2.416290 -1.173662 2.389641 23 6 0 -5.651809 -0.795549 -1.168951 24 6 0 3.973952 -0.574159 0.479414 25 6 0 -2.993642 3.608011 -0.292600 26 6 0 5.158139 -0.666469 1.223065 27 6 0 4.034339 -0.131961 -0.848450 28 6 0 6.375406 -0.316988 0.660512 29 6 0 5.247157 0.218530 -1.422385 30 6 0 6.421049 0.127687 -0.666447 31 6 0 7.681716 0.489114 -1.256165 32 1 0 -1.519437 -1.969345 1.057751 33 1 0 -0.343550 1.144360 1.131933 34 1 0 -1.718964 0.407388 1.993649 35 1 0 -0.125216 -2.073279 -1.666041 36 1 0 -1.773573 -2.651025 -1.336553 37 1 0 -0.383529 -3.455340 -0.583024 38 1 0 -1.026591 1.241762 -1.341654 39 1 0 -2.695065 0.039459 -2.559111 40 1 0 -5.980302 -1.249112 0.920355 41 1 0 -5.093596 -0.310080 -3.178656 42 1 0 -3.674895 1.985482 2.322972 43 1 0 3.095598 -1.143325 3.228601 44 1 0 -3.115183 4.364782 -1.054190 45 1 0 5.135406 -1.025044 2.246322 46 1 0 3.117481 -0.064707 -1.421959 47 1 0 7.289612 -0.391623 1.238377 48 1 0 5.290820 0.562916 -2.449511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445132 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531231 4.239654 6.295512 0.000000 5 N 4.975525 3.364558 6.045379 2.987512 0.000000 6 N 2.561245 5.341427 8.682224 3.077972 4.877082 7 N 5.885802 4.488917 6.301665 2.864206 1.349058 8 N 7.045077 4.506160 5.880787 4.817501 2.186426 9 N 9.345234 12.848348 15.737013 9.505872 11.254203 10 C 3.802588 2.863780 5.661163 1.407430 2.463459 11 C 2.834448 3.114779 6.351362 2.387171 3.818180 12 C 3.569816 2.876111 6.369530 2.406340 1.450895 13 C 4.990136 2.363659 4.129343 2.416668 2.826807 14 C 3.953224 4.138763 6.363598 2.816064 5.007971 15 C 1.744557 4.162278 7.820783 2.981269 4.309047 16 C 5.225264 1.351425 3.585383 3.725968 3.282241 17 C 6.219616 3.611941 3.610837 2.754449 3.633504 18 C 2.535011 6.261031 9.942718 4.323629 5.696862 19 C 6.536650 2.337056 2.342687 4.862690 4.317429 20 C 7.373754 4.107473 2.352158 4.144167 4.593008 21 C 5.820263 3.388059 5.775654 4.225217 1.341433 22 C 1.715280 6.012151 10.129821 5.047055 5.833062 23 C 7.480534 3.588225 1.340397 4.991879 4.852344 24 C 3.981053 7.642348 11.096882 5.128685 6.701471 25 C 7.009145 4.999207 6.173544 4.079868 2.086760 26 C 4.698481 8.732798 12.401808 6.498263 7.843939 27 C 4.972883 8.058279 11.025077 4.852148 6.793223 28 C 6.073749 10.007904 13.503531 7.428445 8.888786 29 C 6.290306 9.423185 12.245549 6.034620 7.973678 30 C 6.755953 10.316564 13.431540 7.228120 8.945319 31 C 8.189648 11.715487 14.696636 8.467225 10.207223 32 H 2.789401 2.388166 6.068938 3.304411 4.041783 33 H 3.266445 3.868708 7.410776 2.536660 2.078903 34 H 3.217488 2.282730 6.429204 3.350222 2.061179 35 H 4.400455 4.968944 6.901819 2.509196 5.191927 36 H 4.818613 3.952702 5.428870 3.121365 5.134178 37 H 3.891802 4.676002 7.063257 3.836996 5.915729 38 H 5.159601 4.537281 6.319984 0.973348 2.547325 39 H 6.418942 4.489453 4.494670 2.348243 3.909385 40 H 6.954119 2.580211 2.608367 5.832392 4.986636 41 H 8.326055 5.190393 2.590282 4.773604 5.423576 42 H 5.677820 2.970093 5.834012 4.872665 2.128585 43 H 2.451422 6.819079 11.090085 6.079148 6.630862 44 H 7.964995 5.998307 6.591638 4.683070 3.127526 45 H 4.424149 8.706205 12.639474 6.988192 8.073528 46 H 4.904779 7.434269 10.098639 3.923734 6.121144 47 H 6.774658 10.869797 14.500045 8.468469 9.801814 48 H 7.116449 9.900758 12.364533 6.202423 8.289092 6 7 8 9 10 6 N 0.000000 7 N 5.225422 0.000000 8 N 7.050252 2.253771 0.000000 9 N 7.614865 10.960854 13.052468 0.000000 10 C 3.212902 2.969905 4.411953 10.375038 0.000000 11 C 2.488290 4.469065 5.834418 10.046981 1.555570 12 C 3.591450 2.427743 3.601603 10.460614 1.547728 13 C 4.647697 3.294068 4.151031 11.797945 1.531821 14 C 2.992498 5.403146 6.895971 10.063043 2.546810 15 C 1.296342 4.946027 6.476620 8.869424 2.534463 16 C 5.514790 4.082708 4.243420 12.911766 2.561604 17 C 5.450037 3.618993 4.525360 12.160074 2.551318 18 C 1.380655 6.098935 7.853616 6.862623 4.405108 19 C 6.840175 4.972829 4.702733 14.201565 3.854647 20 C 6.787298 4.587858 4.959805 13.510336 3.842455 21 C 6.101920 2.198886 1.322852 12.519002 3.526165 22 C 2.315797 6.493495 7.948857 7.761802 4.760204 23 C 7.360923 5.157960 5.022073 14.445943 4.320771 24 C 2.460633 6.875631 8.792434 5.387738 5.527061 25 C 6.532783 1.321996 1.355529 12.113443 4.072695 26 C 3.739846 8.073625 9.903274 4.831537 6.815555 27 C 2.842078 6.699795 8.797514 4.832292 5.589339 28 C 4.878057 8.966210 10.884516 3.509092 7.921499 29 C 4.226371 7.747283 9.885583 3.508811 6.890407 30 C 5.071045 8.819323 10.875520 2.595989 7.952706 31 C 6.474992 9.978948 12.060907 1.158047 9.282895 32 H 3.328711 4.933703 5.913530 10.941320 2.140811 33 H 3.035550 2.721101 4.204859 9.490022 2.159683 34 H 3.997277 3.302533 3.914458 11.068174 2.200613 35 H 2.751940 5.337234 7.093653 9.272365 2.809936 36 H 4.032510 5.492114 6.787119 11.025443 2.769145 37 H 3.215179 6.409175 7.848722 10.085278 3.494351 38 H 3.798420 2.055020 4.152583 9.742255 1.936751 39 H 5.212520 3.576001 4.907010 11.446025 2.725052 40 H 7.583228 5.776681 5.184863 15.052242 4.715168 41 H 7.523277 5.202288 5.604266 13.909067 4.717950 42 H 6.401567 3.226319 2.155171 13.074830 3.916592 43 H 3.358696 7.324096 8.676503 7.724946 5.770665 44 H 7.265904 2.101911 2.150991 12.362582 4.910835 45 H 4.092478 8.464503 10.136275 5.635982 7.100414 46 H 2.469785 5.934571 8.094186 5.651522 4.806239 47 H 5.842811 9.923119 11.779294 3.488883 8.902573 48 H 4.861665 7.895795 10.096975 3.487789 7.224919 11 12 13 14 15 11 C 0.000000 12 C 2.543244 0.000000 13 C 2.521243 2.530145 0.000000 14 C 1.530758 3.902238 3.059862 0.000000 15 C 1.507537 2.889453 3.861675 2.489879 0.000000 16 C 3.167237 3.064974 1.393639 3.840835 4.494068 17 C 3.548586 3.660853 1.395490 3.583347 4.888747 18 C 3.670974 4.425053 5.880440 4.269867 2.216359 19 C 4.441305 4.372699 2.449608 4.854238 5.829410 20 C 4.723095 4.816310 2.436798 4.643022 6.144929 21 C 4.797899 2.527942 3.431134 6.002931 5.393950 22 C 3.914108 4.506144 6.162238 4.777040 2.434727 23 C 5.056846 5.074203 2.788950 5.161955 6.512713 24 C 4.940059 5.572648 7.019692 5.312339 3.585327 25 C 5.598232 3.473854 4.010398 6.515942 6.180183 26 C 6.159281 6.718097 8.317135 6.569271 4.720255 27 C 5.225256 5.824630 7.024793 5.364720 4.127754 28 C 7.354402 7.857653 9.422496 7.643518 5.971436 29 C 6.588637 7.106358 8.299030 6.631748 5.513397 30 C 7.537523 8.025836 9.413636 7.669414 6.301426 31 C 8.921441 9.363806 10.722219 8.981420 7.721564 32 H 1.095001 2.806557 2.643468 2.158924 2.117174 33 H 2.859297 1.092727 3.455212 4.189733 2.642440 34 H 2.721665 1.089878 2.897602 4.203664 3.033417 35 H 2.160560 4.172268 3.510028 1.090488 2.737886 36 H 2.170087 4.239847 2.691071 1.092347 3.443576 37 H 2.162241 4.697345 4.010158 1.092017 2.722418 38 H 3.227527 2.449987 2.685905 3.766343 3.750258 39 H 3.735100 3.917192 2.133568 3.577493 4.908418 40 H 5.159420 5.044438 3.426073 5.645914 6.479877 41 H 5.604073 5.735672 3.423558 5.339430 6.999091 42 H 4.941997 2.860815 3.752104 6.229865 5.528743 43 H 4.948870 5.363855 7.158923 5.825757 3.494292 44 H 6.457701 4.456948 4.797621 7.243120 7.037784 45 H 6.334148 6.888234 8.583665 6.863318 4.839134 46 H 4.580920 5.215534 6.173609 4.623176 3.728007 47 H 8.291584 8.765703 10.410322 8.612275 6.866421 48 H 7.060392 7.543474 8.550299 6.972385 6.151236 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767526 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756177 1.392117 8.106935 2.428078 0.000000 21 C 3.402115 4.185258 6.869999 4.129208 4.805037 22 C 6.652199 7.247106 1.368375 8.007814 8.521454 23 C 2.362380 2.386051 8.617139 1.386680 1.385388 24 C 7.910920 7.745812 1.475049 9.258176 9.116977 25 C 4.534297 4.153467 7.384583 5.130832 4.785830 26 C 9.125839 9.106623 2.508050 10.487315 10.473696 27 C 8.099304 7.516228 2.484395 9.395438 8.888552 28 C 10.321830 10.101032 3.778909 11.674715 11.479465 29 C 9.422799 8.687766 3.763814 10.700575 10.047385 30 C 10.454165 9.913472 4.266660 11.770935 11.286166 31 C 11.808164 11.139178 5.704585 13.109482 12.500497 32 H 2.765964 3.846645 4.315004 3.985915 4.811550 33 H 4.123122 4.470998 3.659851 5.449165 5.722600 34 H 2.942027 4.210130 4.680880 4.229884 5.209938 35 H 4.551451 3.774434 4.071495 5.567604 4.933474 36 H 3.381190 2.958789 5.335359 4.156257 3.803233 37 H 4.574385 4.589650 4.290035 5.532068 5.540541 38 H 3.962680 2.851453 4.917950 5.012592 4.165491 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153590 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335528 4.693655 7.095122 3.997523 5.204889 43 H 7.567755 8.282187 2.213693 8.914863 9.544960 44 H 5.408547 4.672763 8.125196 5.877494 5.188388 45 H 9.249274 9.498280 2.735437 10.614109 10.840238 46 H 7.330619 6.551135 2.673432 8.581828 7.912461 47 H 11.257856 11.134439 4.655182 12.619682 12.511560 48 H 9.761982 8.771647 4.633878 10.984072 10.096346 21 22 23 24 25 21 C 0.000000 22 C 6.837831 0.000000 23 C 4.756513 8.826141 0.000000 24 C 7.934566 2.536668 9.768388 0.000000 25 C 2.091530 7.702349 5.217776 8.162961 0.000000 26 C 9.018456 3.022562 11.072189 1.401369 9.328449 27 C 8.100232 3.766757 9.714140 1.400860 7.980531 28 C 10.094772 4.404359 12.174968 2.421965 10.202603 29 C 9.281043 4.948086 10.948974 2.422033 8.981969 30 C 10.212497 5.203007 12.118530 2.791750 10.044344 31 C 11.474841 6.616754 13.395553 4.229692 11.163299 32 H 4.769734 4.230483 4.838646 5.697223 5.924832 33 H 3.245734 3.817299 6.102042 4.692538 3.888684 34 H 2.642748 4.444868 5.188098 5.972072 4.134698 35 H 6.321320 4.870022 5.694113 4.863488 6.510858 36 H 5.984491 5.798454 4.302510 6.375356 6.461729 37 H 6.875118 4.677796 5.930647 5.330818 7.535779 38 H 3.770854 5.622300 5.056986 5.623103 3.250991 39 H 4.680474 7.217185 3.372257 7.354248 4.238017 40 H 4.581374 8.524508 2.163059 9.986849 5.829497 41 H 5.641813 9.388828 2.141541 9.781188 5.300053 42 H 1.081185 6.862009 4.882197 8.273773 3.152448 43 H 7.557604 1.079923 9.796761 2.941681 8.488398 44 H 3.135873 8.551697 5.751231 8.775016 1.080506 45 H 9.163081 2.726943 11.317277 2.161998 9.694986 46 H 7.454818 4.031097 8.803328 2.146696 7.218736 47 H 10.969253 5.068162 13.169614 3.406309 11.139402 48 H 9.610181 5.890333 11.100738 3.406711 9.086099 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385765 2.791379 0.000000 29 C 2.790978 1.386785 2.428618 0.000000 30 C 2.407464 2.407681 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455584 2.455183 1.437942 32 H 6.805500 6.152561 8.075682 7.531578 8.391765 33 H 5.792753 4.971602 6.892180 6.215924 7.073019 34 H 7.002965 6.439637 8.235339 7.760915 8.568206 35 H 6.183841 4.662516 7.124289 5.845865 6.978325 36 H 7.651061 6.349469 8.708723 7.585009 8.678831 37 H 6.461412 5.534695 7.555054 6.775431 7.690730 38 H 6.962040 5.267198 7.824827 6.357156 7.560715 39 H 8.745057 6.945547 9.631536 8.025155 9.310935 40 H 11.157776 10.230822 12.393542 11.562795 12.578037 41 H 11.162447 9.422355 12.094514 10.502146 11.793637 42 H 9.287902 8.600800 10.443835 9.836301 10.691871 43 H 2.916100 4.304235 4.246771 5.302408 5.276884 44 H 9.947222 8.448591 10.720562 9.341076 10.442368 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875153 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398646 3.329170 0.000000 34 H 9.946896 2.562144 1.782539 0.000000 35 H 8.226909 3.061649 4.269605 4.699689 0.000000 36 H 9.963404 2.502392 4.747982 4.521849 1.777480 37 H 9.003333 2.488094 4.909167 4.831491 1.774752 38 H 8.741189 4.038719 2.568007 3.507107 3.450681 39 H 10.467925 4.301057 4.513783 4.670736 3.444614 40 H 13.943076 4.520722 6.127515 4.696270 6.453737 41 H 12.943850 5.785751 6.577196 6.217366 5.484676 42 H 12.000914 4.678401 3.636470 2.534659 6.707159 43 H 6.618947 5.166570 4.632198 5.206710 5.932620 44 H 11.473212 6.864974 4.778305 5.186493 7.124808 45 H 4.587350 6.825785 5.997261 7.007003 6.639241 46 H 4.600700 5.592640 4.467992 5.939735 3.822175 47 H 2.674356 8.951043 7.786895 9.075422 8.138997 48 H 2.673183 8.068013 6.701563 8.300779 6.074273 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963811 4.801231 0.000000 39 H 3.095562 4.632682 2.389884 0.000000 40 H 4.975496 6.200924 5.988354 4.955792 0.000000 41 H 4.460484 6.230144 4.724756 2.501791 4.297664 42 H 6.205187 6.991455 4.582152 5.346196 4.212461 43 H 6.842706 5.654929 6.600629 8.272145 9.365423 44 H 7.148510 8.296882 3.768038 4.598881 6.604812 45 H 7.950773 6.661095 7.482124 9.248872 11.196756 46 H 5.533421 4.945430 4.345877 5.923653 9.468838 47 H 9.688987 8.460553 8.859104 10.691142 13.301392 48 H 7.840519 7.199194 6.449640 8.003773 11.902841 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.431210 7.513266 0.000000 44 H 5.502892 4.168881 9.341056 0.000000 45 H 11.600605 9.310775 2.267086 10.393065 0.000000 46 H 8.400475 8.022727 4.774055 7.655177 4.295410 47 H 13.147648 11.271529 4.702744 11.667861 2.461256 48 H 10.446524 10.255941 6.322280 9.330701 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894093 0.0617388 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6626566216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3684. 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 3.22D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1623 869. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000003275 -0.000001962 2 9 0.000000497 -0.000002425 -0.000000135 3 9 -0.000000513 0.000001273 0.000000527 4 8 -0.000000273 0.000001436 0.000000526 5 7 -0.000000706 -0.000001279 0.000002725 6 7 -0.000000164 -0.000000380 -0.000001191 7 7 -0.000000215 0.000000149 0.000003811 8 7 0.000000008 -0.000001306 0.000005380 9 7 -0.000000754 0.000002661 -0.000000961 10 6 0.000000125 0.000000041 0.000000392 11 6 0.000000208 -0.000000113 -0.000001419 12 6 0.000000603 -0.000001372 0.000001364 13 6 -0.000000458 0.000000278 0.000000452 14 6 -0.000000037 0.000000915 -0.000002741 15 6 0.000000621 -0.000000885 -0.000002120 16 6 0.000000626 -0.000000788 0.000000211 17 6 -0.000000520 0.000001943 0.000000589 18 6 0.000000533 -0.000001041 -0.000001526 19 6 -0.000000346 -0.000000592 -0.000000233 20 6 -0.000000439 0.000002249 0.000000620 21 6 0.000000631 -0.000001690 0.000004071 22 6 0.000000703 -0.000002746 -0.000002017 23 6 0.000000079 0.000000948 0.000001013 24 6 0.000000107 -0.000000375 -0.000001580 25 6 -0.000000203 -0.000000057 0.000005432 26 6 0.000000370 -0.000001061 -0.000002155 27 6 -0.000000194 0.000001375 -0.000001132 28 6 -0.000000074 -0.000000364 -0.000001839 29 6 -0.000000444 0.000002010 -0.000000819 30 6 -0.000000175 0.000001255 -0.000001268 31 6 0.000000076 0.000002255 -0.000001489 32 1 0.000000352 -0.000001500 -0.000001809 33 1 0.000000188 -0.000001392 0.000001768 34 1 0.000000310 -0.000002713 0.000000963 35 1 -0.000000267 0.000002002 -0.000002395 36 1 -0.000000156 0.000001455 -0.000002712 37 1 0.000000117 0.000000641 -0.000004088 38 1 -0.000000439 0.000001607 0.000001913 39 1 -0.000000613 0.000002938 0.000000872 40 1 0.000000431 -0.000001612 0.000000169 41 1 -0.000000771 0.000003495 0.000001003 42 1 0.000000240 -0.000003215 0.000003395 43 1 0.000000923 -0.000003719 -0.000002079 44 1 -0.000000658 0.000001038 0.000006272 45 1 0.000000652 -0.000002385 -0.000002312 46 1 -0.000000311 0.000001924 -0.000000787 47 1 0.000000369 -0.000000981 -0.000002109 48 1 -0.000000667 0.000003375 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006272 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 0.000000401 RMS 0.000000091 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= 7.78D-11 DEPred=-5.37D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 2.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00130 0.00248 0.00330 0.00472 0.00567 Eigenvalues --- 0.00838 0.00959 0.01305 0.01488 0.01503 Eigenvalues --- 0.01601 0.01833 0.01944 0.02089 0.02107 Eigenvalues --- 0.02149 0.02154 0.02186 0.02191 0.02196 Eigenvalues --- 0.02202 0.02209 0.02217 0.02239 0.02243 Eigenvalues --- 0.02273 0.02280 0.02285 0.02308 0.02483 Eigenvalues --- 0.02504 0.02685 0.02756 0.02883 0.04075 Eigenvalues --- 0.04888 0.05158 0.05367 0.05636 0.05684 Eigenvalues --- 0.05727 0.05831 0.06711 0.07017 0.07139 Eigenvalues --- 0.07850 0.08479 0.08708 0.09230 0.12333 Eigenvalues --- 0.13973 0.14752 0.15182 0.15966 0.15992 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16012 Eigenvalues --- 0.16035 0.16044 0.16100 0.16304 0.17283 Eigenvalues --- 0.17762 0.19847 0.20317 0.20523 0.22071 Eigenvalues --- 0.22455 0.22758 0.23110 0.23759 0.24085 Eigenvalues --- 0.24240 0.24592 0.24927 0.24999 0.25160 Eigenvalues --- 0.25549 0.25978 0.26384 0.27031 0.27911 Eigenvalues --- 0.28383 0.29118 0.30030 0.31318 0.31757 Eigenvalues --- 0.32515 0.33787 0.34105 0.34149 0.34555 Eigenvalues --- 0.34574 0.34621 0.34945 0.35005 0.35244 Eigenvalues --- 0.35468 0.35488 0.35538 0.35630 0.35650 Eigenvalues --- 0.35704 0.35813 0.35930 0.36234 0.36495 Eigenvalues --- 0.37362 0.40208 0.41290 0.42203 0.42532 Eigenvalues --- 0.42903 0.43421 0.44351 0.46053 0.46176 Eigenvalues --- 0.46522 0.46854 0.47341 0.47542 0.47675 Eigenvalues --- 0.48096 0.49310 0.49838 0.50437 0.52241 Eigenvalues --- 0.52921 0.53338 0.55256 0.56559 0.60531 Eigenvalues --- 0.63621 0.66059 1.30254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.26088777D-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: 0.58596 0.41404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29673 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 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 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.710863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550567 2.613072 2 9 0 -3.555507 -0.924484 1.740378 3 9 0 -6.938736 -0.986770 -1.491328 4 8 0 -0.783482 0.306930 -1.221746 5 7 0 -2.203939 2.004668 0.784547 6 7 0 1.569242 -1.036890 0.238655 7 7 0 -1.994786 2.742636 -0.325234 8 7 0 -3.829918 3.466263 0.764785 9 7 0 8.696929 0.780189 -1.731238 10 6 0 -1.506683 -0.179443 -0.116630 11 6 0 -0.867547 -1.537789 0.291044 12 6 0 -1.387868 0.834098 1.047017 13 6 0 -2.976267 -0.397500 -0.489791 14 6 0 -0.783497 -2.491114 -0.903664 15 6 0 0.498765 -1.349438 0.899634 16 6 0 -3.934637 -0.764441 0.453135 17 6 0 -3.420280 -0.237478 -1.803047 18 6 0 2.669161 -0.932607 1.066611 19 6 0 -5.270055 -0.968565 0.152860 20 6 0 -4.752033 -0.433278 -2.158131 21 6 0 -3.306798 2.438560 1.412944 22 6 0 2.416286 -1.173658 2.389638 23 6 0 -5.651809 -0.795554 -1.168960 24 6 0 3.973952 -0.574158 0.479412 25 6 0 -2.993640 3.608024 -0.292572 26 6 0 5.158132 -0.666420 1.223081 27 6 0 4.034348 -0.132013 -0.848469 28 6 0 6.375400 -0.316943 0.660527 29 6 0 5.247167 0.218474 -1.422404 30 6 0 6.421053 0.127679 -0.666449 31 6 0 7.681720 0.489103 -1.256167 32 1 0 -1.519436 -1.969349 1.057741 33 1 0 -0.343559 1.144354 1.131945 34 1 0 -1.718978 0.407374 1.993646 35 1 0 -0.125218 -2.073269 -1.666053 36 1 0 -1.773572 -2.651023 -1.336563 37 1 0 -0.383523 -3.455335 -0.583041 38 1 0 -1.026597 1.241770 -1.341649 39 1 0 -2.695067 0.039472 -2.559113 40 1 0 -5.980301 -1.249131 0.920343 41 1 0 -5.093596 -0.310071 -3.178662 42 1 0 -3.674875 1.985497 2.323007 43 1 0 3.095592 -1.143321 3.228600 44 1 0 -3.115182 4.364800 -1.054156 45 1 0 5.135393 -1.024951 2.246353 46 1 0 3.117497 -0.064795 -1.421992 47 1 0 7.289600 -0.391540 1.238407 48 1 0 5.290837 0.562819 -2.449544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531227 4.239656 6.295513 0.000000 5 N 4.975517 3.364562 6.045379 2.987511 0.000000 6 N 2.561245 5.341429 8.682226 3.077976 4.877087 7 N 5.885795 4.488917 6.301657 2.864202 1.349057 8 N 7.045065 4.506189 5.880841 4.817516 2.186425 9 N 9.345235 12.848354 15.737017 9.505879 11.254219 10 C 3.802584 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351363 2.387172 3.818179 12 C 3.569809 2.876112 6.369528 2.406340 1.450895 13 C 4.990133 2.363660 4.129343 2.416669 2.826807 14 C 3.953227 4.138758 6.363597 2.816066 5.007970 15 C 1.744557 4.162278 7.820784 2.981269 4.309047 16 C 5.225261 1.351425 3.585384 3.725968 3.282242 17 C 6.219614 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261032 9.942720 4.323630 5.696864 19 C 6.536648 2.337056 2.342687 4.862691 4.317430 20 C 7.373752 4.107473 2.352159 4.144168 4.593008 21 C 5.820251 3.388087 5.775695 4.225229 1.341433 22 C 1.715280 6.012148 10.129820 5.047053 5.833057 23 C 7.480531 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642350 11.096884 5.128687 6.701477 25 C 7.009136 4.999221 6.173567 4.079876 2.086759 26 C 4.698481 8.732794 12.401809 6.498258 7.843922 27 C 4.972886 8.058290 11.025083 4.852163 6.793260 28 C 6.073749 10.007902 13.503532 7.428443 8.888775 29 C 6.290308 9.423196 12.245555 6.034635 7.973714 30 C 6.755954 10.316569 13.431544 7.228126 8.945332 31 C 8.189650 11.715493 14.696641 8.467232 10.207238 32 H 2.789399 2.388163 6.068940 3.304412 4.041781 33 H 3.266432 3.868706 7.410777 2.536666 2.078904 34 H 3.217485 2.282723 6.429195 3.350222 2.061178 35 H 4.400460 4.968939 6.901814 2.509197 5.191926 36 H 4.818613 3.952695 5.428868 3.121369 5.134178 37 H 3.891806 4.675999 7.063258 3.836998 5.915729 38 H 5.159597 4.537283 6.319983 0.973348 2.547324 39 H 6.418940 4.489454 4.494670 2.348243 3.909382 40 H 6.954115 2.580209 2.608369 5.832392 4.986637 41 H 8.326054 5.190393 2.590282 4.773605 5.423575 42 H 5.677807 2.970134 5.834064 4.872680 2.128586 43 H 2.451422 6.819076 11.090084 6.079146 6.630857 44 H 7.964986 5.998319 6.591660 4.683078 3.127525 45 H 4.424148 8.706196 12.639474 6.988182 8.073492 46 H 4.904782 7.434287 10.098647 3.923763 6.121207 47 H 6.774657 10.869790 14.500045 8.468462 9.801790 48 H 7.116451 9.900773 12.364540 6.202444 8.289146 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050257 2.253771 0.000000 9 N 7.614865 10.960877 13.052471 0.000000 10 C 3.212905 2.969900 4.411970 10.375044 0.000000 11 C 2.488290 4.469061 5.834433 10.046982 1.555569 12 C 3.591455 2.427744 3.601604 10.460628 1.547727 13 C 4.647700 3.294061 4.151065 11.797951 1.531821 14 C 2.992498 5.403142 6.895994 10.063040 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514791 4.082703 4.243459 12.911771 2.561604 17 C 5.450040 3.618984 4.525401 12.160080 2.551318 18 C 1.380655 6.098939 7.853609 6.862624 4.405110 19 C 6.840177 4.972823 4.702780 14.201570 3.854647 20 C 6.787301 4.587849 4.959854 13.510341 3.842455 21 C 6.101925 2.198886 1.322851 12.519007 3.526181 22 C 2.315797 6.493492 7.948840 7.761805 4.760202 23 C 7.360925 5.157953 5.022125 14.445948 4.320771 24 C 2.460633 6.875640 8.792430 5.387739 5.527063 25 C 6.532789 1.321996 1.355529 12.113456 4.072703 26 C 3.739849 8.073610 9.903239 4.831538 6.815550 27 C 2.842074 6.699839 8.797548 4.832293 5.589353 28 C 4.878058 8.966201 10.884486 3.509093 7.921497 29 C 4.226368 7.747326 9.885616 3.508811 6.890419 30 C 5.071045 8.819341 10.875521 2.595989 7.952711 31 C 6.474993 9.978969 12.060909 1.158047 9.282901 32 H 3.328711 4.933699 5.913546 10.941319 2.140811 33 H 3.035557 2.721108 4.204850 9.490040 2.159684 34 H 3.997285 3.302533 3.914456 11.068192 2.200610 35 H 2.751943 5.337230 7.093672 9.272365 2.809935 36 H 4.032511 5.492111 6.787150 11.025442 2.769147 37 H 3.215176 6.409172 7.848744 10.085268 3.494352 38 H 3.798425 2.055016 4.152594 9.742268 1.936750 39 H 5.212523 3.575990 4.907044 11.446031 2.725052 40 H 7.583228 5.776676 5.184909 15.052245 4.715167 41 H 7.523280 5.202278 5.604316 13.909072 4.717950 42 H 6.401571 3.226319 2.155171 13.074831 3.916612 43 H 3.358696 7.324093 8.676481 7.724950 5.770663 44 H 7.265910 2.101911 2.150991 12.362599 4.910842 45 H 4.092484 8.464468 10.136214 5.635982 7.100404 46 H 2.469779 5.934643 8.094253 5.651521 4.806262 47 H 5.842813 9.923097 11.779245 3.488884 8.902567 48 H 4.861661 7.895860 10.097032 3.487789 7.224937 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059861 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064972 1.393638 3.840831 4.494067 17 C 3.548587 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425056 5.880442 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854235 5.829410 20 C 4.723096 4.816308 2.436798 4.643022 6.144929 21 C 4.797912 2.527942 3.431165 6.002950 5.393953 22 C 3.914108 4.506140 6.162237 4.777043 2.434727 23 C 5.056846 5.074201 2.788950 5.161954 6.512713 24 C 4.940059 5.572655 7.019695 5.312339 3.585327 25 C 5.598239 3.473855 4.010414 6.515954 6.180185 26 C 6.159284 6.718085 8.317133 6.569285 4.720257 27 C 5.225253 5.824660 7.024803 5.364703 4.127752 28 C 7.354405 7.857646 9.422495 7.643529 5.971437 29 C 6.588634 7.106387 8.299040 6.631733 5.513395 30 C 7.537524 8.025848 9.413641 7.669412 6.301427 31 C 8.921442 9.363819 10.722224 8.981417 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721662 1.089878 2.897595 4.203660 3.033420 35 H 2.160560 4.172268 3.510025 1.090488 2.737889 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685905 3.766344 3.750258 39 H 3.735101 3.917190 2.133568 3.577496 4.908418 40 H 5.159418 5.044435 3.426072 5.645909 6.479876 41 H 5.604075 5.735670 3.423559 5.339431 6.999092 42 H 4.942014 2.860816 3.752141 6.229888 5.528748 43 H 4.948869 5.363851 7.158921 5.825760 3.494292 44 H 6.457707 4.456949 4.797635 7.243132 7.037786 45 H 6.334155 6.888208 8.583660 6.863345 4.839139 46 H 4.580914 5.215585 6.173625 4.623142 3.728003 47 H 8.291588 8.765687 10.410318 8.612292 6.866423 48 H 7.060387 7.543516 8.550313 6.972359 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402151 4.185290 6.869993 4.129248 4.805075 22 C 6.652197 7.247105 1.368375 8.007813 8.521453 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910922 7.745815 1.475049 9.258178 9.116979 25 C 4.534314 4.153486 7.384581 5.130852 4.785853 26 C 9.125836 9.106623 2.508050 10.487313 10.473697 27 C 8.099312 7.516237 2.484395 9.395445 8.888558 28 C 10.321828 10.101033 3.778909 11.674715 11.479466 29 C 9.422808 8.687774 3.763815 10.700583 10.047392 30 C 10.454169 9.913477 4.266661 11.770939 11.286170 31 C 11.808169 11.139183 5.704586 13.109486 12.500502 32 H 2.765963 3.846647 4.315004 3.985915 4.811552 33 H 4.123121 4.471001 3.659852 5.449165 5.722602 34 H 2.942018 4.210123 4.680888 4.229875 5.209930 35 H 4.551446 3.774431 4.071501 5.567599 4.933470 36 H 3.381185 2.958792 5.335362 4.156253 3.803235 37 H 4.574384 4.589652 4.290034 5.532067 5.540543 38 H 3.962680 2.851453 4.917953 5.012592 4.165490 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413395 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335574 4.693693 7.095115 3.997576 5.204934 43 H 7.567752 8.282186 2.213693 8.914862 9.544959 44 H 5.408562 4.672781 8.125196 5.877511 5.188410 45 H 9.249267 9.498278 2.735437 10.614106 10.840238 46 H 7.330634 6.551148 2.673434 8.581840 7.912470 47 H 11.257851 11.134437 4.655182 12.619679 12.511560 48 H 9.761994 8.771658 4.633878 10.984083 10.096354 21 22 23 24 25 21 C 0.000000 22 C 6.837817 0.000000 23 C 4.756553 8.826139 0.000000 24 C 7.934563 2.536669 9.768390 0.000000 25 C 2.091530 7.702339 5.217798 8.162963 0.000000 26 C 9.018425 3.022560 11.072189 1.401369 9.328422 27 C 8.100263 3.766761 9.714146 1.400860 7.980571 28 C 10.094746 4.404358 12.174969 2.421965 10.202582 29 C 9.281072 4.948089 10.948981 2.422034 8.982009 30 C 10.212499 5.203009 12.118534 2.791751 10.044353 31 C 11.474845 6.616756 13.395557 4.229693 11.163311 32 H 4.769748 4.230482 4.838647 5.697222 5.924839 33 H 3.245723 3.817291 6.102043 4.692546 3.888683 34 H 2.642746 4.444871 5.188089 5.972083 4.134697 35 H 6.321335 4.870028 5.694108 4.863492 6.510867 36 H 5.984516 5.798456 4.302508 6.375357 6.461746 37 H 6.875136 4.677799 5.930647 5.330815 7.535790 38 H 3.770863 5.622297 5.056985 5.623108 3.250998 39 H 4.680500 7.217184 3.372257 7.354251 4.238033 40 H 4.581412 8.524505 2.163060 9.986850 5.829516 41 H 5.641850 9.388827 2.141541 9.781191 5.300076 42 H 1.081185 6.861992 4.882248 8.273768 3.152447 43 H 7.557584 1.079923 9.796760 2.941683 8.488385 44 H 3.135873 8.551688 5.751252 8.775020 1.080506 45 H 9.163027 2.726938 11.317275 2.161998 9.694936 46 H 7.454879 4.031103 8.803338 2.146696 7.218808 47 H 10.969210 5.068159 13.169613 3.406309 11.139364 48 H 9.610231 5.890337 11.100747 3.406711 9.086164 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805503 6.152557 8.075684 7.531574 8.391765 33 H 5.792738 4.971642 6.892172 6.215961 7.073035 34 H 7.002960 6.439668 8.235339 7.760945 8.568223 35 H 6.183859 4.662500 7.124303 5.845851 6.978327 36 H 7.651075 6.349455 8.708734 7.584996 8.678831 37 H 6.461429 5.534665 7.555066 6.775403 7.690722 38 H 6.962032 5.267225 7.824823 6.357183 7.560726 39 H 8.745057 6.945555 9.631537 8.025163 9.310940 40 H 11.157772 10.230828 12.393540 11.562801 12.578040 41 H 11.162449 9.422360 12.094516 10.502152 11.793642 42 H 9.287869 8.600827 10.443807 9.836326 10.691870 43 H 2.916096 4.304242 4.246768 5.302414 5.276887 44 H 9.947196 8.448634 10.720542 9.341120 10.442379 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398663 3.329165 0.000000 34 H 9.946914 2.562137 1.782539 0.000000 35 H 8.226910 3.061649 4.269610 4.699687 0.000000 36 H 9.963403 2.502391 4.747985 4.521843 1.777480 37 H 9.003324 2.488095 4.909167 4.831488 1.774752 38 H 8.741201 4.038719 2.568015 3.507107 3.450682 39 H 10.467930 4.301059 4.513787 4.670730 3.444613 40 H 13.943080 4.520720 6.127512 4.696260 6.453731 41 H 12.943855 5.785754 6.577199 6.217358 5.484673 42 H 12.000914 4.678421 3.636456 2.534656 6.707178 43 H 6.618951 5.166568 4.632189 5.206712 5.932625 44 H 11.473227 6.864981 4.778306 5.186492 7.124818 45 H 4.587350 6.825792 5.997225 7.006984 6.639271 46 H 4.600700 5.592633 4.468058 5.939782 3.822137 47 H 2.674357 8.951046 7.786874 9.075413 8.139019 48 H 2.673183 8.068007 6.701617 8.300820 6.074246 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963816 4.801232 0.000000 39 H 3.095568 4.632686 2.389882 0.000000 40 H 4.975489 6.200921 5.988354 4.955792 0.000000 41 H 4.460487 6.230147 4.724756 2.501792 4.297665 42 H 6.205217 6.991478 4.582162 5.346226 4.212513 43 H 6.842707 5.654932 6.600626 8.272143 9.365419 44 H 7.148527 8.296892 3.768045 4.598897 6.604829 45 H 7.950799 6.661132 7.482105 9.248871 11.196750 46 H 5.533392 4.945376 4.345926 5.923666 9.468849 47 H 9.689005 8.460575 8.859092 10.691141 13.301387 48 H 7.840496 7.199150 6.449680 8.003784 11.902850 41 42 43 44 45 41 H 0.000000 42 H 6.127868 0.000000 43 H 10.431209 7.513243 0.000000 44 H 5.502914 4.168881 9.341044 0.000000 45 H 11.600606 9.310719 2.267071 10.393015 0.000000 46 H 8.400482 8.022781 4.774065 7.655254 4.295411 47 H 13.147649 11.271484 4.702738 11.667823 2.461254 48 H 10.446531 10.255985 6.322288 9.330773 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6613991663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 4.28D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000763 -0.000003138 -0.000002037 2 9 0.000000478 -0.000002412 -0.000000127 3 9 -0.000000291 0.000001276 0.000000640 4 8 -0.000000364 0.000001408 0.000000675 5 7 0.000000125 -0.000001070 0.000003051 6 7 0.000000119 -0.000000222 -0.000001562 7 7 -0.000000336 0.000000181 0.000004140 8 7 -0.000000204 -0.000001127 0.000005208 9 7 -0.000000419 0.000002782 -0.000001136 10 6 0.000000050 -0.000000035 0.000000238 11 6 0.000000206 -0.000000471 -0.000001553 12 6 0.000000137 -0.000001272 0.000001516 13 6 -0.000000114 0.000000349 0.000000259 14 6 -0.000000035 0.000001014 -0.000002751 15 6 0.000000298 -0.000001085 -0.000001621 16 6 0.000000131 -0.000000904 0.000000163 17 6 -0.000000434 0.000001931 0.000000705 18 6 0.000000280 -0.000001091 -0.000001723 19 6 0.000000158 -0.000000608 0.000000303 20 6 -0.000000513 0.000002256 0.000000796 21 6 0.000000319 -0.000002210 0.000003943 22 6 0.000000702 -0.000002804 -0.000001890 23 6 -0.000000230 0.000001007 0.000000416 24 6 0.000000156 -0.000000295 -0.000001621 25 6 -0.000000324 0.000000167 0.000005195 26 6 0.000000419 -0.000001135 -0.000001966 27 6 -0.000000201 0.000001331 -0.000001099 28 6 0.000000202 -0.000000321 -0.000001945 29 6 -0.000000301 0.000002109 -0.000000871 30 6 -0.000000098 0.000001300 -0.000001367 31 6 -0.000000567 0.000002018 -0.000001113 32 1 0.000000430 -0.000001423 -0.000001951 33 1 0.000000165 -0.000001457 0.000001588 34 1 0.000000474 -0.000002599 0.000001038 35 1 -0.000000260 0.000002009 -0.000002397 36 1 -0.000000130 0.000001479 -0.000002695 37 1 0.000000110 0.000000671 -0.000004028 38 1 -0.000000417 0.000001510 0.000001879 39 1 -0.000000639 0.000002899 0.000000838 40 1 0.000000306 -0.000001601 0.000000068 41 1 -0.000000769 0.000003478 0.000001009 42 1 0.000000400 -0.000003137 0.000003478 43 1 0.000000902 -0.000003741 -0.000002053 44 1 -0.000000599 0.000001040 0.000006220 45 1 0.000000623 -0.000002394 -0.000002426 46 1 -0.000000356 0.000001958 -0.000000734 47 1 0.000000316 -0.000000998 -0.000002194 48 1 -0.000000669 0.000003379 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001711 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 0.000000032 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= -5.91D-11 DEPred=-4.71D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00137 0.00253 0.00300 0.00470 0.00582 Eigenvalues --- 0.00841 0.00962 0.01294 0.01479 0.01507 Eigenvalues --- 0.01608 0.01833 0.01949 0.02089 0.02107 Eigenvalues --- 0.02149 0.02154 0.02187 0.02190 0.02196 Eigenvalues --- 0.02203 0.02209 0.02217 0.02239 0.02243 Eigenvalues --- 0.02273 0.02280 0.02284 0.02308 0.02494 Eigenvalues --- 0.02506 0.02683 0.02756 0.02882 0.04073 Eigenvalues --- 0.04890 0.05187 0.05371 0.05635 0.05699 Eigenvalues --- 0.05729 0.05844 0.06703 0.06996 0.07184 Eigenvalues --- 0.07841 0.08443 0.08764 0.09241 0.12376 Eigenvalues --- 0.14151 0.15012 0.15365 0.15963 0.15992 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16011 Eigenvalues --- 0.16035 0.16045 0.16101 0.16295 0.17315 Eigenvalues --- 0.17720 0.19931 0.20549 0.20831 0.22073 Eigenvalues --- 0.22458 0.22764 0.23111 0.23749 0.24092 Eigenvalues --- 0.24234 0.24577 0.24925 0.24999 0.25162 Eigenvalues --- 0.25491 0.25976 0.26389 0.26956 0.27931 Eigenvalues --- 0.28503 0.29135 0.30085 0.31377 0.31784 Eigenvalues --- 0.32588 0.33801 0.34097 0.34167 0.34557 Eigenvalues --- 0.34575 0.34622 0.34948 0.35007 0.35225 Eigenvalues --- 0.35468 0.35488 0.35540 0.35624 0.35661 Eigenvalues --- 0.35704 0.35811 0.35937 0.36246 0.36489 Eigenvalues --- 0.37293 0.40145 0.41120 0.42158 0.42575 Eigenvalues --- 0.42986 0.43491 0.44397 0.46043 0.46186 Eigenvalues --- 0.46532 0.46877 0.47331 0.47539 0.47687 Eigenvalues --- 0.48090 0.49316 0.49829 0.50271 0.52255 Eigenvalues --- 0.52923 0.53302 0.55288 0.56564 0.60553 Eigenvalues --- 0.63713 0.65972 1.30276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.23460758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.81477 0.18523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 -0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 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0.00000 1.92503 A55 2.13964 0.00000 -0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A59 2.25226 0.00000 -0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 -0.00000 0.00000 2.08191 A62 2.13463 -0.00000 -0.00000 0.00000 -0.00000 2.13463 A63 2.11791 0.00000 -0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 -0.00000 0.00000 0.00000 2.12475 A68 2.15754 0.00000 0.00000 -0.00000 0.00000 2.15754 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 -0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 -0.00000 -0.00000 -0.00000 2.10572 A73 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0.00000 0.00000 -0.82131 D7 1.30076 0.00000 0.00000 0.00000 0.00000 1.30076 D8 3.02895 -0.00000 -0.00000 0.00000 -0.00000 3.02895 D9 0.01402 -0.00000 0.00000 -0.00000 0.00000 0.01402 D10 -1.01988 -0.00000 -0.00000 -0.00000 -0.00000 -1.01988 D11 1.05747 -0.00000 -0.00000 -0.00000 -0.00000 1.05747 D12 3.12682 -0.00000 -0.00000 -0.00000 -0.00000 3.12682 D13 1.96647 -0.00000 -0.00001 -0.00000 -0.00001 1.96646 D14 -2.23936 -0.00000 -0.00001 -0.00000 -0.00001 -2.23937 D15 -0.17001 -0.00000 -0.00001 -0.00000 -0.00001 -0.17002 D16 -0.01983 0.00000 -0.00000 0.00000 -0.00000 -0.01983 D17 3.12895 -0.00000 0.00000 -0.00000 0.00000 3.12895 D18 -3.01906 0.00000 0.00000 -0.00000 0.00000 -3.01906 D19 0.12972 0.00000 0.00001 -0.00000 0.00000 0.12972 D20 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D21 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D22 -0.00054 0.00000 -0.00000 0.00000 0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 -0.00000 0.00000 -3.13488 D24 -0.00406 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -2.94490 D43 1.25786 -0.00000 0.00000 -0.00000 -0.00000 1.25786 D44 -0.85342 -0.00000 0.00000 -0.00000 -0.00000 -0.85342 D45 -0.83210 0.00000 0.00000 -0.00000 -0.00000 -0.83210 D46 -2.91253 -0.00000 0.00000 -0.00000 -0.00000 -2.91253 D47 1.25938 -0.00000 0.00000 -0.00000 -0.00000 1.25938 D48 -3.04268 -0.00000 0.00000 -0.00000 -0.00000 -3.04268 D49 0.10015 -0.00000 0.00000 -0.00000 -0.00000 0.10015 D50 1.18218 0.00000 0.00000 -0.00000 -0.00000 1.18218 D51 -1.95817 0.00000 0.00000 -0.00000 -0.00000 -1.95817 D52 -0.93663 -0.00000 -0.00000 -0.00000 -0.00000 -0.93663 D53 2.20620 -0.00000 -0.00000 -0.00000 -0.00000 2.20620 D54 1.10610 0.00000 0.00000 -0.00000 0.00000 1.10610 D55 -0.99505 0.00000 0.00000 -0.00000 0.00000 -0.99505 D56 -3.08737 0.00000 0.00000 -0.00000 0.00000 -3.08737 D57 -1.06305 -0.00000 0.00000 -0.00000 0.00000 -1.06305 D58 3.11899 -0.00000 0.00000 -0.00000 0.00000 3.11899 D59 1.02667 -0.00000 0.00000 -0.00000 0.00000 1.02667 D60 -3.12888 0.00000 0.00000 -0.00000 0.00000 -3.12888 D61 1.05316 0.00000 0.00000 -0.00000 0.00000 1.05316 D62 -1.03916 0.00000 0.00000 -0.00000 0.00000 -1.03916 D63 1.86192 0.00000 0.00000 0.00000 0.00000 1.86193 D64 -1.28301 0.00000 0.00000 -0.00000 0.00000 -1.28301 D65 -2.25662 0.00000 0.00000 0.00000 0.00000 -2.25662 D66 0.88163 -0.00000 0.00000 -0.00000 0.00000 0.88163 D67 -0.17297 0.00000 0.00000 0.00000 0.00000 -0.17296 D68 2.96528 -0.00000 0.00000 -0.00000 0.00000 2.96528 D69 0.00760 0.00000 0.00000 0.00000 0.00000 0.00760 D70 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D71 -3.13517 0.00000 0.00000 0.00000 0.00000 -3.13517 D72 -0.00234 0.00000 -0.00000 0.00000 0.00000 -0.00234 D73 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D74 0.00766 0.00000 0.00000 0.00000 0.00000 0.00766 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 -0.00000 -0.00000 -0.00000 -0.00000 3.13596 D78 -0.00401 -0.00000 -0.00000 -0.00000 -0.00000 -0.00401 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00140 0.00000 -0.00000 0.00000 0.00000 0.00140 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D84 -0.00701 -0.00000 -0.00000 0.00000 -0.00000 -0.00701 D85 0.00516 -0.00000 -0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 0.00000 -0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95709 0.00000 0.00001 0.00000 0.00001 -2.95708 D90 0.18457 0.00000 0.00001 0.00000 0.00001 0.18458 D91 0.19266 0.00000 0.00001 -0.00000 0.00001 0.19267 D92 -2.94886 0.00000 0.00001 -0.00000 0.00001 -2.94886 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 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D99 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 0.00000 -3.13348 D102 0.02108 0.00000 0.00000 -0.00000 0.00000 0.02108 D103 0.00805 -0.00000 0.00000 -0.00000 0.00000 0.00805 D104 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13519 0.00000 -0.00000 0.00000 -0.00000 3.13519 D106 -0.00353 0.00000 -0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 -0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 -0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.049860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757915 -1.550567 2.613074 2 9 0 -3.555509 -0.924483 1.740379 3 9 0 -6.938735 -0.986770 -1.491331 4 8 0 -0.783481 0.306929 -1.221743 5 7 0 -2.203940 2.004670 0.784547 6 7 0 1.569242 -1.036889 0.238657 7 7 0 -1.994782 2.742639 -0.325233 8 7 0 -3.829923 3.466259 0.764775 9 7 0 8.696927 0.780189 -1.731242 10 6 0 -1.506683 -0.179443 -0.116627 11 6 0 -0.867547 -1.537788 0.291049 12 6 0 -1.387869 0.834100 1.047019 13 6 0 -2.976267 -0.397500 -0.489790 14 6 0 -0.783497 -2.491115 -0.903658 15 6 0 0.498766 -1.349437 0.899637 16 6 0 -3.934638 -0.764441 0.453135 17 6 0 -3.420278 -0.237479 -1.803046 18 6 0 2.669162 -0.932607 1.066612 19 6 0 -5.270055 -0.968565 0.152859 20 6 0 -4.752031 -0.433279 -2.158132 21 6 0 -3.306804 2.438558 1.412937 22 6 0 2.416288 -1.173658 2.389639 23 6 0 -5.651808 -0.795554 -1.168962 24 6 0 3.973953 -0.574158 0.479412 25 6 0 -2.993639 3.608024 -0.292576 26 6 0 5.158134 -0.666429 1.223076 27 6 0 4.034346 -0.132003 -0.848466 28 6 0 6.375402 -0.316952 0.660522 29 6 0 5.247165 0.218484 -1.422402 30 6 0 6.421052 0.127679 -0.666451 31 6 0 7.681719 0.489103 -1.256170 32 1 0 -1.519435 -1.969348 1.057746 33 1 0 -0.343560 1.144355 1.131949 34 1 0 -1.718981 0.407376 1.993648 35 1 0 -0.125218 -2.073271 -1.666048 36 1 0 -1.773572 -2.651024 -1.336558 37 1 0 -0.383524 -3.455336 -0.583035 38 1 0 -1.026594 1.241769 -1.341647 39 1 0 -2.695065 0.039471 -2.559112 40 1 0 -5.980302 -1.249131 0.920341 41 1 0 -5.093593 -0.310072 -3.178663 42 1 0 -3.674885 1.985493 2.322997 43 1 0 3.095595 -1.143322 3.228600 44 1 0 -3.115178 4.364800 -1.054161 45 1 0 5.135397 -1.024968 2.246346 46 1 0 3.117493 -0.064778 -1.421985 47 1 0 7.289603 -0.391557 1.238398 48 1 0 5.290832 0.562836 -2.449539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445132 0.000000 3 F 8.740848 4.679107 0.000000 4 O 4.531227 4.239656 6.295513 0.000000 5 N 4.975521 3.364564 6.045380 2.987511 0.000000 6 N 2.561245 5.341430 8.682226 3.077974 4.877087 7 N 5.885797 4.488920 6.301662 2.864204 1.349057 8 N 7.045070 4.506187 5.880833 4.817512 2.186425 9 N 9.345235 12.848355 15.737014 9.505877 11.254219 10 C 3.802585 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569812 2.876112 6.369529 2.406341 1.450895 13 C 4.990135 2.363660 4.129343 2.416668 2.826808 14 C 3.953226 4.138758 6.363596 2.816066 5.007971 15 C 1.744557 4.162280 7.820784 2.981268 4.309048 16 C 5.225264 1.351425 3.585384 3.725968 3.282243 17 C 6.219615 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261034 9.942720 4.323628 5.696865 19 C 6.536651 2.337056 2.342687 4.862691 4.317432 20 C 7.373754 4.107473 2.352159 4.144167 4.593008 21 C 5.820257 3.388085 5.775687 4.225226 1.341433 22 C 1.715280 6.012153 10.129822 5.047053 5.833060 23 C 7.480534 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642353 11.096883 5.128686 6.701478 25 C 7.009139 4.999223 6.173567 4.079875 2.086759 26 C 4.698481 8.732798 12.401809 6.498258 7.843928 27 C 4.972885 8.058290 11.025080 4.852159 6.793254 28 C 6.073749 10.007905 13.503531 7.428442 8.888780 29 C 6.290308 9.423196 12.245552 6.034631 7.973709 30 C 6.755954 10.316571 13.431542 7.228124 8.945332 31 C 8.189650 11.715494 14.696638 8.467230 10.207238 32 H 2.789399 2.388163 6.068942 3.304412 4.041782 33 H 3.266433 3.868707 7.410777 2.536666 2.078904 34 H 3.217490 2.282724 6.429195 3.350222 2.061178 35 H 4.400458 4.968939 6.901813 2.509197 5.191926 36 H 4.818613 3.952693 5.428867 3.121370 5.134178 37 H 3.891804 4.675998 7.063257 3.836998 5.915729 38 H 5.159596 4.537283 6.319984 0.973348 2.547324 39 H 6.418941 4.489454 4.494670 2.348242 3.909381 40 H 6.954119 2.580209 2.608369 5.832392 4.986639 41 H 8.326056 5.190393 2.590282 4.773604 5.423574 42 H 5.677815 2.970127 5.834051 4.872676 2.128586 43 H 2.451422 6.819082 11.090087 6.079146 6.630861 44 H 7.964988 5.998321 6.591662 4.683077 3.127525 45 H 4.424149 8.706201 12.639475 6.988183 8.073501 46 H 4.904782 7.434285 10.098643 3.923756 6.121196 47 H 6.774658 10.869795 14.500044 8.468462 9.801797 48 H 7.116451 9.900772 12.364536 6.202439 8.289138 6 7 8 9 10 6 N 0.000000 7 N 5.225426 0.000000 8 N 7.050257 2.253771 0.000000 9 N 7.614865 10.960872 13.052472 0.000000 10 C 3.212905 2.969902 4.411968 10.375043 0.000000 11 C 2.488290 4.469063 5.834431 10.046981 1.555569 12 C 3.591456 2.427744 3.601604 10.460629 1.547727 13 C 4.647699 3.294065 4.151060 11.797949 1.531821 14 C 2.992497 5.403144 6.895990 10.063040 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514791 4.082708 4.243454 12.911770 2.561604 17 C 5.450039 3.618988 4.525393 12.160077 2.551318 18 C 1.380655 6.098937 7.853612 6.862624 4.405110 19 C 6.840177 4.972828 4.702774 14.201569 3.854647 20 C 6.787300 4.587853 4.959845 13.510337 3.842455 21 C 6.101925 2.198886 1.322852 12.519010 3.526178 22 C 2.315797 6.493493 7.948847 7.761804 4.760203 23 C 7.360924 5.157958 5.022117 14.445945 4.320771 24 C 2.460633 6.875637 8.792433 5.387739 5.527063 25 C 6.532788 1.321996 1.355529 12.113453 4.072702 26 C 3.739848 8.073612 9.903248 4.831538 6.815552 27 C 2.842075 6.699830 8.797542 4.832293 5.589350 28 C 4.878058 8.966202 10.884494 3.509093 7.921498 29 C 4.226369 7.747317 9.885611 3.508811 6.890417 30 C 5.071045 8.819337 10.875523 2.595988 7.952711 31 C 6.474992 9.978964 12.060910 1.158047 9.282900 32 H 3.328711 4.933701 5.913544 10.941319 2.140811 33 H 3.035558 2.721107 4.204852 9.490041 2.159684 34 H 3.997287 3.302533 3.914456 11.068194 2.200611 35 H 2.751942 5.337232 7.093668 9.272364 2.809935 36 H 4.032511 5.492114 6.787144 11.025441 2.769147 37 H 3.215176 6.409173 7.848741 10.085268 3.494352 38 H 3.798422 2.055017 4.152592 9.742264 1.936751 39 H 5.212521 3.575993 4.907036 11.446026 2.725052 40 H 7.583229 5.776681 5.184904 15.052245 4.715167 41 H 7.523278 5.202282 5.604306 13.909067 4.717950 42 H 6.401573 3.226319 2.155171 13.074836 3.916607 43 H 3.358696 7.324094 8.676489 7.724950 5.770665 44 H 7.265908 2.101911 2.150991 12.362593 4.910842 45 H 4.092483 8.464475 10.136229 5.635982 7.100407 46 H 2.469780 5.934628 8.094240 5.651521 4.806257 47 H 5.842813 9.923100 11.779258 3.488884 8.902568 48 H 4.861661 7.895846 10.097022 3.487789 7.224934 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494068 17 C 3.548588 3.660852 1.395490 3.583348 4.888747 18 C 3.670974 4.425058 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854234 5.829411 20 C 4.723097 4.816308 2.436797 4.643021 6.144930 21 C 4.797910 2.527942 3.431159 6.002946 5.393954 22 C 3.914108 4.506144 6.162238 4.777041 2.434727 23 C 5.056846 5.074201 2.788950 5.161953 6.512714 24 C 4.940059 5.572657 7.019695 5.312338 3.585327 25 C 5.598238 3.473855 4.010414 6.515953 6.180185 26 C 6.159283 6.718091 8.317134 6.569282 4.720257 27 C 5.225254 5.824658 7.024801 5.364706 4.127752 28 C 7.354404 7.857651 9.422495 7.643526 5.971437 29 C 6.588634 7.106384 8.299038 6.631735 5.513396 30 C 7.537523 8.025849 9.413640 7.669412 6.301426 31 C 8.921441 9.363820 10.722223 8.981417 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897595 4.203661 3.033423 35 H 2.160560 4.172269 3.510024 1.090488 2.737888 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722418 38 H 3.227527 2.449987 2.685905 3.766345 3.750257 39 H 3.735102 3.917190 2.133568 3.577497 4.908417 40 H 5.159418 5.044436 3.426072 5.645908 6.479877 41 H 5.604075 5.735670 3.423559 5.339431 6.999092 42 H 4.942011 2.860816 3.752132 6.229883 5.528750 43 H 4.948869 5.363856 7.158923 5.825759 3.494292 44 H 6.457707 4.456949 4.797636 7.243131 7.037785 45 H 6.334154 6.888216 8.583661 6.863339 4.839138 46 H 4.580915 5.215578 6.173621 4.623148 3.728004 47 H 8.291587 8.765694 10.410319 8.612287 6.866423 48 H 7.060388 7.543511 8.550309 6.972363 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767527 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402145 4.185283 6.869997 4.129241 4.805066 22 C 6.652200 7.247106 1.368375 8.007816 8.521454 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745813 1.475049 9.258179 9.116977 25 C 4.534315 4.153484 7.384581 5.130853 4.785851 26 C 9.125838 9.106622 2.508050 10.487315 10.473695 27 C 8.099311 7.516233 2.484395 9.395444 8.888555 28 C 10.321830 10.101031 3.778909 11.674716 11.479464 29 C 9.422806 8.687771 3.763815 10.700581 10.047388 30 C 10.454169 9.913474 4.266661 11.770939 11.286167 31 C 11.808168 11.139180 5.704586 13.109485 12.500498 32 H 2.765964 3.846648 4.315004 3.985917 4.811554 33 H 4.123121 4.471001 3.659854 5.449165 5.722602 34 H 2.942018 4.210123 4.680892 4.229875 5.209930 35 H 4.551445 3.774430 4.071500 5.567598 4.933469 36 H 3.381184 2.958792 5.335361 4.156251 3.803234 37 H 4.574383 4.589652 4.290033 5.532066 5.540543 38 H 3.962681 2.851453 4.917951 5.012593 4.165491 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335564 4.693682 7.095121 3.997564 5.204922 43 H 7.567756 8.282187 2.213693 8.914865 9.544961 44 H 5.408564 4.672781 8.125195 5.877514 5.188410 45 H 9.249271 9.498278 2.735437 10.614108 10.840237 46 H 7.330631 6.551144 2.673433 8.581837 7.912465 47 H 11.257853 11.134436 4.655182 12.619680 12.511559 48 H 9.761992 8.771653 4.633878 10.984080 10.096349 21 22 23 24 25 21 C 0.000000 22 C 6.837824 0.000000 23 C 4.756545 8.826141 0.000000 24 C 7.934566 2.536669 9.768389 0.000000 25 C 2.091530 7.702342 5.217798 8.162962 0.000000 26 C 9.018435 3.022560 11.072189 1.401369 9.328427 27 C 8.100260 3.766760 9.714144 1.400860 7.980563 28 C 10.094755 4.404359 12.174968 2.421965 10.202586 29 C 9.281070 4.948088 10.948978 2.422033 8.982000 30 C 10.212502 5.203009 12.118532 2.791751 10.044351 31 C 11.474848 6.616756 13.395555 4.229692 11.163308 32 H 4.769746 4.230482 4.838649 5.697222 5.924839 33 H 3.245725 3.817294 6.102043 4.692548 3.888683 34 H 2.642746 4.444877 5.188089 5.972086 4.134697 35 H 6.321332 4.870026 5.694107 4.863491 6.510866 36 H 5.984510 5.798455 4.302507 6.375356 6.461745 37 H 6.875133 4.677797 5.930646 5.330814 7.535789 38 H 3.770860 5.622297 5.056986 5.623106 3.250996 39 H 4.680492 7.217184 3.372257 7.354248 4.238030 40 H 4.581407 8.524509 2.163060 9.986851 5.829518 41 H 5.641841 9.388828 2.141541 9.781188 5.300074 42 H 1.081185 6.862002 4.882235 8.273774 3.152447 43 H 7.557593 1.079923 9.796762 2.941682 8.488389 44 H 3.135873 8.551689 5.751254 8.775017 1.080506 45 H 9.163042 2.726939 11.317276 2.161998 9.694945 46 H 7.454869 4.031102 8.803334 2.146696 7.218793 47 H 10.969223 5.068159 13.169613 3.406309 11.139371 48 H 9.610224 5.890336 11.100742 3.406711 9.086150 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805503 6.152558 8.075683 7.531575 8.391765 33 H 5.792744 4.971639 6.892178 6.215959 7.073037 34 H 7.002967 6.439667 8.235345 7.760944 8.568226 35 H 6.183854 4.662503 7.124300 5.845853 6.978325 36 H 7.651072 6.349458 8.708731 7.584998 8.678830 37 H 6.461425 5.534669 7.555062 6.775407 7.690722 38 H 6.962032 5.267218 7.824822 6.357176 7.560722 39 H 8.745054 6.945551 9.631534 8.025158 9.310936 40 H 11.157775 10.230827 12.393542 11.562800 12.578040 41 H 11.162447 9.422356 12.094513 10.502147 11.793637 42 H 9.287882 8.600826 10.443819 9.836326 10.691876 43 H 2.916097 4.304241 4.246769 5.302413 5.276886 44 H 9.947199 8.448623 10.720543 9.341109 10.442375 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398665 3.329164 0.000000 34 H 9.946916 2.562137 1.782539 0.000000 35 H 8.226909 3.061649 4.269611 4.699688 0.000000 36 H 9.963402 2.502391 4.747985 4.521843 1.777480 37 H 9.003324 2.488095 4.909167 4.831489 1.774752 38 H 8.741197 4.038719 2.568015 3.507107 3.450682 39 H 10.467925 4.301060 4.513786 4.670729 3.444612 40 H 13.943079 4.520721 6.127512 4.696260 6.453729 41 H 12.943850 5.785755 6.577199 6.217358 5.484672 42 H 12.000919 4.678417 3.636459 2.534657 6.707174 43 H 6.618950 5.166569 4.632192 5.206718 5.932624 44 H 11.473222 6.864981 4.778306 5.186492 7.124817 45 H 4.587350 6.825790 5.997234 7.006994 6.639264 46 H 4.600700 5.592634 4.468050 5.939778 3.822144 47 H 2.674357 8.951045 7.786882 9.075422 8.139013 48 H 2.673182 8.068008 6.701612 8.300817 6.074251 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963816 4.801232 0.000000 39 H 3.095569 4.632686 2.389882 0.000000 40 H 4.975487 6.200920 5.988355 4.955792 0.000000 41 H 4.460487 6.230147 4.724756 2.501792 4.297665 42 H 6.205209 6.991473 4.582159 5.346217 4.212502 43 H 6.842706 5.654930 6.600626 8.272143 9.365424 44 H 7.148527 8.296892 3.768043 4.598896 6.604832 45 H 7.950793 6.661123 7.482107 9.248869 11.196754 46 H 5.533397 4.945385 4.345915 5.923660 9.468847 47 H 9.689001 8.460569 8.859093 10.691139 13.301389 48 H 7.840500 7.199157 6.449671 8.003779 11.902848 41 42 43 44 45 41 H 0.000000 42 H 6.127855 0.000000 43 H 10.431210 7.513255 0.000000 44 H 5.502914 4.168881 9.341047 0.000000 45 H 11.600605 9.310737 2.267074 10.393023 0.000000 46 H 8.400477 8.022774 4.774064 7.655237 4.295411 47 H 13.147647 11.271500 4.702739 11.667829 2.461254 48 H 10.446525 10.255981 6.322287 9.330757 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6614228506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2230 2205. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000000758 -0.000003175 -0.000001933 2 9 0.000000511 -0.000002427 -0.000000127 3 9 -0.000000278 0.000001283 0.000000625 4 8 -0.000000333 0.000001401 0.000000698 5 7 -0.000000057 -0.000001158 0.000003118 6 7 0.000000171 -0.000000178 -0.000001562 7 7 -0.000000218 0.000000244 0.000003747 8 7 0.000000065 -0.000001355 0.000005392 9 7 -0.000000541 0.000002733 -0.000001078 10 6 0.000000001 -0.000000002 0.000000263 11 6 0.000000135 -0.000000388 -0.000001579 12 6 0.000000240 -0.000001520 0.000001451 13 6 -0.000000069 0.000000375 0.000000424 14 6 -0.000000044 0.000001008 -0.000002769 15 6 0.000000355 -0.000001091 -0.000001673 16 6 0.000000152 -0.000000871 0.000000154 17 6 -0.000000437 0.000001935 0.000000624 18 6 0.000000340 -0.000001145 -0.000001711 19 6 0.000000077 -0.000000606 0.000000173 20 6 -0.000000529 0.000002261 0.000000754 21 6 0.000000025 -0.000001851 0.000003947 22 6 0.000000684 -0.000002747 -0.000001934 23 6 -0.000000242 0.000000965 0.000000607 24 6 0.000000177 -0.000000320 -0.000001549 25 6 -0.000000389 0.000000071 0.000005362 26 6 0.000000302 -0.000001122 -0.000001988 27 6 -0.000000232 0.000001297 -0.000001047 28 6 0.000000152 -0.000000367 -0.000001768 29 6 -0.000000420 0.000002101 -0.000000980 30 6 -0.000000198 0.000001280 -0.000001343 31 6 -0.000000190 0.000002144 -0.000001289 32 1 0.000000396 -0.000001436 -0.000001917 33 1 0.000000207 -0.000001402 0.000001594 34 1 0.000000451 -0.000002598 0.000001028 35 1 -0.000000257 0.000002012 -0.000002397 36 1 -0.000000134 0.000001478 -0.000002690 37 1 0.000000120 0.000000662 -0.000004022 38 1 -0.000000433 0.000001577 0.000001886 39 1 -0.000000633 0.000002908 0.000000819 40 1 0.000000338 -0.000001599 0.000000063 41 1 -0.000000771 0.000003487 0.000000984 42 1 0.000000451 -0.000003128 0.000003412 43 1 0.000000876 -0.000003732 -0.000002074 44 1 -0.000000581 0.000001025 0.000006219 45 1 0.000000636 -0.000002352 -0.000002437 46 1 -0.000000349 0.000001933 -0.000000759 47 1 0.000000358 -0.000000965 -0.000002174 48 1 -0.000000646 0.000003357 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001709 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 0.000000045 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= 1.09D-11 DEPred=-3.05D-12 R=-3.58D+00 Trust test=-3.58D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00119 0.00259 0.00336 0.00467 0.00569 Eigenvalues --- 0.00841 0.00959 0.01312 0.01489 0.01504 Eigenvalues --- 0.01604 0.01833 0.01946 0.02089 0.02107 Eigenvalues --- 0.02148 0.02154 0.02186 0.02191 0.02196 Eigenvalues --- 0.02202 0.02209 0.02217 0.02239 0.02246 Eigenvalues --- 0.02273 0.02280 0.02285 0.02308 0.02480 Eigenvalues --- 0.02504 0.02693 0.02753 0.02881 0.04075 Eigenvalues --- 0.04887 0.05161 0.05369 0.05636 0.05693 Eigenvalues --- 0.05731 0.05830 0.06716 0.07040 0.07138 Eigenvalues --- 0.07859 0.08479 0.08730 0.09241 0.12320 Eigenvalues --- 0.14156 0.14908 0.15252 0.15966 0.15991 Eigenvalues --- 0.16000 0.16003 0.16006 0.16008 0.16013 Eigenvalues --- 0.16035 0.16044 0.16100 0.16305 0.17301 Eigenvalues --- 0.17796 0.19915 0.20509 0.20582 0.22073 Eigenvalues --- 0.22467 0.22766 0.23104 0.23751 0.24087 Eigenvalues --- 0.24244 0.24588 0.24926 0.24999 0.25151 Eigenvalues --- 0.25549 0.25976 0.26398 0.27024 0.27946 Eigenvalues --- 0.28464 0.29115 0.30057 0.31389 0.31740 Eigenvalues --- 0.32584 0.33780 0.34107 0.34174 0.34560 Eigenvalues --- 0.34574 0.34626 0.34944 0.35008 0.35246 Eigenvalues --- 0.35468 0.35487 0.35542 0.35627 0.35662 Eigenvalues --- 0.35707 0.35815 0.35933 0.36244 0.36507 Eigenvalues --- 0.37357 0.40212 0.41300 0.42213 0.42599 Eigenvalues --- 0.42949 0.43423 0.44367 0.46045 0.46164 Eigenvalues --- 0.46534 0.46845 0.47329 0.47533 0.47672 Eigenvalues --- 0.48105 0.49349 0.49861 0.50456 0.52262 Eigenvalues --- 0.52924 0.53322 0.55272 0.56557 0.60535 Eigenvalues --- 0.63602 0.66018 1.30265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.74631163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19374998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 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 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 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2.10963 A59 2.25226 -0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 -0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A65 2.07988 0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 0.00000 0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 -0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 -0.00000 0.00000 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0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000384 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.719095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550575 2.613063 2 9 0 -3.555509 -0.924499 1.740369 3 9 0 -6.938733 -0.986756 -1.491344 4 8 0 -0.783481 0.306947 -1.221737 5 7 0 -2.203943 2.004662 0.784573 6 7 0 1.569244 -1.036892 0.238649 7 7 0 -1.994792 2.742642 -0.325201 8 7 0 -3.829927 3.466250 0.764823 9 7 0 8.696933 0.780168 -1.731247 10 6 0 -1.506683 -0.179439 -0.116628 11 6 0 -0.867546 -1.537788 0.291033 12 6 0 -1.387870 0.834091 1.047030 13 6 0 -2.976266 -0.397492 -0.489794 14 6 0 -0.783494 -2.491101 -0.903684 15 6 0 0.498766 -1.349442 0.899625 16 6 0 -3.934638 -0.764444 0.453127 17 6 0 -3.420277 -0.237457 -1.803049 18 6 0 2.669161 -0.932608 1.066607 19 6 0 -5.270054 -0.968566 0.152848 20 6 0 -4.752029 -0.433255 -2.158137 21 6 0 -3.306805 2.438543 1.412972 22 6 0 2.416283 -1.173662 2.389633 23 6 0 -5.651807 -0.795542 -1.168972 24 6 0 3.973953 -0.574160 0.479409 25 6 0 -2.993649 3.608026 -0.292531 26 6 0 5.158121 -0.666326 1.223109 27 6 0 4.034362 -0.132114 -0.848505 28 6 0 6.375390 -0.316854 0.660553 29 6 0 5.247183 0.218367 -1.422442 30 6 0 6.421055 0.127666 -0.666456 31 6 0 7.681724 0.489086 -1.256175 32 1 0 -1.519435 -1.969356 1.057725 33 1 0 -0.343561 1.144347 1.131960 34 1 0 -1.718978 0.407356 1.993655 35 1 0 -0.125216 -2.073247 -1.666069 36 1 0 -1.773569 -2.651008 -1.336586 37 1 0 -0.383518 -3.455325 -0.583071 38 1 0 -1.026598 1.241787 -1.341632 39 1 0 -2.695064 0.039501 -2.559111 40 1 0 -5.980302 -1.249141 0.920326 41 1 0 -5.093591 -0.310038 -3.178668 42 1 0 -3.674880 1.985470 2.323030 43 1 0 3.095587 -1.143332 3.228597 44 1 0 -3.115193 4.364809 -1.054108 45 1 0 5.135373 -1.024772 2.246410 46 1 0 3.117521 -0.064969 -1.422051 47 1 0 7.289579 -0.391376 1.238459 48 1 0 5.290863 0.562633 -2.449607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531221 4.239655 6.295513 0.000000 5 N 4.975506 3.364560 6.045379 2.987512 0.000000 6 N 2.561245 5.341431 8.682226 3.077977 4.877092 7 N 5.885786 4.488913 6.301655 2.864203 1.349057 8 N 7.045053 4.506182 5.880836 4.817515 2.186425 9 N 9.345238 12.848360 15.737014 9.505881 11.254236 10 C 3.802579 2.863781 5.661163 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818179 12 C 3.569799 2.876112 6.369529 2.406340 1.450895 13 C 4.990130 2.363659 4.129343 2.416668 2.826807 14 C 3.953230 4.138759 6.363596 2.816067 5.007971 15 C 1.744557 4.162279 7.820783 2.981268 4.309047 16 C 5.225259 1.351425 3.585383 3.725968 3.282241 17 C 6.219612 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261034 9.942720 4.323627 5.696863 19 C 6.536647 2.337056 2.342687 4.862691 4.317430 20 C 7.373750 4.107473 2.352158 4.144168 4.593009 21 C 5.820240 3.388082 5.775693 4.225229 1.341433 22 C 1.715279 6.012148 10.129819 5.047047 5.833048 23 C 7.480530 3.588225 1.340397 4.991880 4.852344 24 C 3.981055 7.642353 11.096883 5.128686 6.701481 25 C 7.009125 4.999215 6.173561 4.079876 2.086759 26 C 4.698481 8.732786 12.401806 6.498243 7.843881 27 C 4.972889 8.058306 11.025084 4.852184 6.793321 28 C 6.073749 10.007896 13.503529 7.428430 8.888744 29 C 6.290312 9.423211 12.245555 6.034652 7.973772 30 C 6.755957 10.316574 13.431542 7.228127 8.945345 31 C 8.189653 11.715498 14.696638 8.467233 10.207254 32 H 2.789401 2.388163 6.068940 3.304411 4.041780 33 H 3.266422 3.868708 7.410777 2.536663 2.078904 34 H 3.217473 2.282727 6.429200 3.350221 2.061179 35 H 4.400463 4.968939 6.901812 2.509197 5.191926 36 H 4.818617 3.952695 5.428868 3.121372 5.134179 37 H 3.891812 4.676000 7.063259 3.836998 5.915729 38 H 5.159590 4.537281 6.319981 0.973348 2.547325 39 H 6.418938 4.489454 4.494670 2.348244 3.909384 40 H 6.954116 2.580210 2.608369 5.832392 4.986637 41 H 8.326052 5.190393 2.590282 4.773605 5.423576 42 H 5.677795 2.970129 5.834065 4.872679 2.128586 43 H 2.451420 6.819075 11.090082 6.079140 6.630847 44 H 7.964976 5.998313 6.591652 4.683078 3.127525 45 H 4.424148 8.706180 12.639473 6.988158 8.073413 46 H 4.904787 7.434314 10.098650 3.923807 6.121319 47 H 6.774657 10.869778 14.500040 8.468442 9.801733 48 H 7.116455 9.900796 12.364541 6.202474 8.289239 6 7 8 9 10 6 N 0.000000 7 N 5.225433 0.000000 8 N 7.050262 2.253771 0.000000 9 N 7.614864 10.960896 13.052495 0.000000 10 C 3.212907 2.969900 4.411969 10.375048 0.000000 11 C 2.488290 4.469061 5.834431 10.046979 1.555569 12 C 3.591459 2.427744 3.601604 10.460639 1.547727 13 C 4.647701 3.294059 4.151061 11.797952 1.531821 14 C 2.992495 5.403143 6.895992 10.063029 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514793 4.082701 4.243453 12.911773 2.561604 17 C 5.450040 3.618983 4.525398 12.160078 2.551318 18 C 1.380655 6.098938 7.853609 6.862625 4.405109 19 C 6.840178 4.972820 4.702774 14.201571 3.854647 20 C 6.787301 4.587847 4.959851 13.510337 3.842455 21 C 6.101929 2.198886 1.322851 12.519027 3.526180 22 C 2.315796 6.493484 7.948832 7.761808 4.760198 23 C 7.360925 5.157951 5.022119 14.445946 4.320771 24 C 2.460633 6.875645 8.792436 5.387740 5.527064 25 C 6.532795 1.321996 1.355529 12.113480 4.072702 26 C 3.739855 8.073567 9.903192 4.831538 6.815538 27 C 2.842066 6.699908 8.797619 4.832293 5.589371 28 C 4.878063 8.966168 10.884450 3.509093 7.921487 29 C 4.226362 7.747393 9.885687 3.508811 6.890436 30 C 5.071044 8.819356 10.875539 2.595988 7.952714 31 C 6.474992 9.978987 12.060931 1.158047 9.282904 32 H 3.328711 4.933698 5.913542 10.941318 2.140811 33 H 3.035561 2.721107 4.204851 9.490053 2.159683 34 H 3.997286 3.302533 3.914456 11.068201 2.200611 35 H 2.751940 5.337231 7.093671 9.272353 2.809935 36 H 4.032509 5.492112 6.787148 11.025431 2.769148 37 H 3.215170 6.409172 7.848742 10.085251 3.494352 38 H 3.798429 2.055017 4.152595 9.742276 1.936750 39 H 5.212523 3.575990 4.907043 11.446027 2.725052 40 H 7.583230 5.776674 5.184902 15.052247 4.715167 41 H 7.523280 5.202277 5.604313 13.909066 4.717950 42 H 6.401574 3.226319 2.155171 13.074849 3.916611 43 H 3.358696 7.324085 8.676472 7.724959 5.770659 44 H 7.265916 2.101911 2.150991 12.362625 4.910841 45 H 4.092497 8.464387 10.136123 5.635980 7.100383 46 H 2.469761 5.934771 8.094379 5.651521 4.806298 47 H 5.842820 9.923036 11.779178 3.488884 8.902550 48 H 4.861651 7.895967 10.097146 3.487790 7.224963 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059862 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840832 4.494068 17 C 3.548587 3.660853 1.395490 3.583349 4.888747 18 C 3.670975 4.425055 5.880441 4.269869 2.216360 19 C 4.441305 4.372699 2.449608 4.854235 5.829410 20 C 4.723096 4.816309 2.436798 4.643022 6.144929 21 C 4.797910 2.527942 3.431162 6.002948 5.393952 22 C 3.914108 4.506133 6.162234 4.777045 2.434727 23 C 5.056846 5.074202 2.788950 5.161954 6.512714 24 C 4.940059 5.572658 7.019695 5.312336 3.585327 25 C 5.598238 3.473855 4.010410 6.515953 6.180185 26 C 6.159292 6.718054 8.317125 6.569310 4.720263 27 C 5.225244 5.824707 7.024814 5.364663 4.127747 28 C 7.354410 7.857623 9.422488 7.643547 5.971441 29 C 6.588626 7.106429 8.299050 6.631696 5.513391 30 C 7.537522 8.025857 9.413642 7.669404 6.301427 31 C 8.921440 9.363830 10.722225 8.981407 7.721564 32 H 1.095001 2.806553 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455212 4.189734 2.642438 34 H 2.721662 1.089878 2.897598 4.203660 3.033418 35 H 2.160560 4.172268 3.510024 1.090488 2.737889 36 H 2.170087 4.239847 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722417 38 H 3.227527 2.449988 2.685903 3.766345 3.750258 39 H 3.735102 3.917191 2.133568 3.577497 4.908418 40 H 5.159418 5.044437 3.426072 5.645909 6.479877 41 H 5.604074 5.735671 3.423559 5.339431 6.999092 42 H 4.942012 2.860816 3.752139 6.229887 5.528746 43 H 4.948868 5.363843 7.158918 5.825761 3.494291 44 H 6.457706 4.456949 4.797631 7.243131 7.037786 45 H 6.334171 6.888148 8.583647 6.863396 4.839150 46 H 4.580897 5.215671 6.173647 4.623066 3.727993 47 H 8.291596 8.765645 10.410306 8.612324 6.866429 48 H 7.060374 7.543582 8.550329 6.972301 6.151226 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767527 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402147 4.185289 6.869993 4.129244 4.805073 22 C 6.652196 7.247102 1.368375 8.007812 8.521450 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910924 7.745813 1.475049 9.258179 9.116977 25 C 4.534308 4.153482 7.384581 5.130846 4.785848 26 C 9.125829 9.106616 2.508051 10.487309 10.473692 27 C 8.099324 7.516242 2.484396 9.395453 8.888560 28 C 10.321823 10.101026 3.778910 11.674710 11.479461 29 C 9.422818 8.687779 3.763815 10.700590 10.047393 30 C 10.454172 9.913475 4.266662 11.770940 11.286167 31 C 11.808171 11.139181 5.704587 13.109487 12.500499 32 H 2.765964 3.846647 4.315005 3.985916 4.811553 33 H 4.123121 4.471000 3.659851 5.449165 5.722601 34 H 2.942022 4.210126 4.680885 4.229879 5.209934 35 H 4.551446 3.774429 4.071501 5.567598 4.933468 36 H 3.381186 2.958794 5.335361 4.156253 3.803236 37 H 4.574385 4.589653 4.290033 5.532068 5.540544 38 H 3.962678 2.851450 4.917952 5.012590 4.165488 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153590 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335571 4.693693 7.095114 3.997575 5.204935 43 H 7.567750 8.282182 2.213694 8.914860 9.544956 44 H 5.408556 4.672777 8.125196 5.877504 5.188404 45 H 9.249256 9.498270 2.735439 10.614098 10.840233 46 H 7.330655 6.551161 2.673433 8.581854 7.912476 47 H 11.257840 11.134427 4.655183 12.619671 12.511552 48 H 9.762011 8.771667 4.633878 10.984094 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837808 0.000000 23 C 4.756551 8.826138 0.000000 24 C 7.934567 2.536670 9.768389 0.000000 25 C 2.091530 7.702331 5.217793 8.162969 0.000000 26 C 9.018383 3.022556 11.072185 1.401370 9.328376 27 C 8.100327 3.766768 9.714150 1.400860 7.980646 28 C 10.094713 4.404357 12.174964 2.421965 10.202546 29 C 9.281135 4.948096 10.948983 2.422034 8.982082 30 C 10.212514 5.203013 12.118533 2.791752 10.044371 31 C 11.474863 6.616760 13.395555 4.229693 11.163332 32 H 4.769745 4.230483 4.838648 5.697222 5.924836 33 H 3.245724 3.817283 6.102043 4.692550 3.888683 34 H 2.642746 4.444862 5.188094 5.972083 4.134697 35 H 6.321334 4.870030 5.694106 4.863489 6.510867 36 H 5.984515 5.798458 4.302509 6.375354 6.461745 37 H 6.875134 4.677803 5.930648 5.330809 7.535789 38 H 3.770864 5.622292 5.056983 5.623110 3.250998 39 H 4.680500 7.217181 3.372257 7.354249 4.238031 40 H 4.581408 8.524505 2.163060 9.986851 5.829510 41 H 5.641849 9.388824 2.141541 9.781188 5.300072 42 H 1.081185 6.861983 4.882248 8.273772 3.152447 43 H 7.557575 1.079923 9.796758 2.941686 8.488377 44 H 3.135873 8.551680 5.751245 8.775026 1.080506 45 H 9.162944 2.726927 11.317271 2.161999 9.694846 46 H 7.454991 4.031113 8.803346 2.146695 7.218941 47 H 10.969150 5.068154 13.169606 3.406309 11.139296 48 H 9.610330 5.890346 11.100751 3.406712 9.086283 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805512 6.152548 8.075690 7.531566 8.391764 33 H 5.792698 4.971701 6.892143 6.216014 7.073046 34 H 7.002929 6.439707 8.235315 7.760981 8.568230 35 H 6.183884 4.662456 7.124322 5.845812 6.978317 36 H 7.651099 6.349418 8.708752 7.584961 8.678823 37 H 6.461467 5.534605 7.555093 6.775348 7.690709 38 H 6.962007 5.267267 7.824802 6.357220 7.560732 39 H 8.745049 6.945560 9.631529 8.025166 9.310937 40 H 11.157769 10.230836 12.393537 11.562809 12.578042 41 H 11.162445 9.422359 12.094510 10.502150 11.793637 42 H 9.287828 8.600885 10.443775 9.836383 10.691884 43 H 2.916087 4.304256 4.246766 5.302429 5.276895 44 H 9.947148 8.448712 10.720503 9.341198 10.442399 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398676 3.329165 0.000000 34 H 9.946922 2.562137 1.782539 0.000000 35 H 8.226899 3.061650 4.269609 4.699687 0.000000 36 H 9.963393 2.502390 4.747985 4.521844 1.777480 37 H 9.003309 2.488096 4.909166 4.831487 1.774752 38 H 8.741209 4.038718 2.568013 3.507108 3.450682 39 H 10.467926 4.301060 4.513785 4.670733 3.444612 40 H 13.943082 4.520721 6.127513 4.696265 6.453730 41 H 12.943850 5.785754 6.577198 6.217362 5.484671 42 H 12.000930 4.678417 3.636457 2.534657 6.707177 43 H 6.618959 5.166568 4.632181 5.206702 5.932627 44 H 11.473250 6.864978 4.778306 5.186493 7.124818 45 H 4.587349 6.825810 5.997149 7.006925 6.639321 46 H 4.600700 5.592615 4.468166 5.939853 3.822050 47 H 2.674357 8.951057 7.786823 9.075372 8.139051 48 H 2.673183 8.067993 6.701697 8.300876 6.074183 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801232 0.000000 39 H 3.095571 4.632686 2.389880 0.000000 40 H 4.975489 6.200922 5.988352 4.955792 0.000000 41 H 4.460488 6.230148 4.724753 2.501792 4.297665 42 H 6.205216 6.991476 4.582163 5.346227 4.212512 43 H 6.842708 5.654935 6.600621 8.272139 9.365418 44 H 7.148527 8.296892 3.768045 4.598895 6.604821 45 H 7.950847 6.661209 7.482060 9.248862 11.196744 46 H 5.533322 4.945268 4.346010 5.923678 9.468863 47 H 9.689037 8.460625 8.859057 10.691131 13.301380 48 H 7.840439 7.199065 6.449742 8.003791 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127869 0.000000 43 H 10.431206 7.513233 0.000000 44 H 5.502909 4.168881 9.341036 0.000000 45 H 11.600604 9.310638 2.267041 10.392923 0.000000 46 H 8.400484 8.022883 4.774084 7.655393 4.295411 47 H 13.147643 11.271426 4.702729 11.667752 2.461252 48 H 10.446529 10.256075 6.322306 9.330902 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6614574872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= -0.000001 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2752 1915. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000686 -0.000003108 -0.000002045 2 9 0.000000477 -0.000002413 -0.000000171 3 9 -0.000000399 0.000001265 0.000000597 4 8 -0.000000341 0.000001336 0.000000546 5 7 -0.000000138 -0.000001203 0.000003163 6 7 0.000000120 -0.000000330 -0.000001481 7 7 -0.000000281 0.000000223 0.000003869 8 7 -0.000000047 -0.000001269 0.000005170 9 7 -0.000000534 0.000002724 -0.000001084 10 6 0.000000115 -0.000000008 0.000000362 11 6 0.000000235 -0.000000503 -0.000001506 12 6 0.000000256 -0.000001345 0.000001423 13 6 -0.000000180 0.000000307 0.000000290 14 6 -0.000000061 0.000001029 -0.000002747 15 6 0.000000314 -0.000000961 -0.000001703 16 6 0.000000281 -0.000000883 0.000000256 17 6 -0.000000439 0.000001938 0.000000670 18 6 0.000000254 -0.000001008 -0.000001685 19 6 -0.000000024 -0.000000594 0.000000112 20 6 -0.000000538 0.000002235 0.000000742 21 6 0.000000309 -0.000001923 0.000003911 22 6 0.000000755 -0.000002797 -0.000001879 23 6 -0.000000073 0.000001004 0.000000629 24 6 0.000000210 -0.000000349 -0.000001593 25 6 -0.000000388 0.000000180 0.000005436 26 6 0.000000390 -0.000001101 -0.000002029 27 6 -0.000000202 0.000001348 -0.000001075 28 6 0.000000154 -0.000000356 -0.000001927 29 6 -0.000000347 0.000002109 -0.000000885 30 6 -0.000000196 0.000001244 -0.000001288 31 6 -0.000000312 0.000002145 -0.000001248 32 1 0.000000424 -0.000001484 -0.000001920 33 1 0.000000209 -0.000001418 0.000001657 34 1 0.000000409 -0.000002588 0.000001014 35 1 -0.000000268 0.000002005 -0.000002397 36 1 -0.000000155 0.000001483 -0.000002717 37 1 0.000000103 0.000000666 -0.000004040 38 1 -0.000000405 0.000001574 0.000001896 39 1 -0.000000628 0.000002905 0.000000849 40 1 0.000000353 -0.000001601 0.000000099 41 1 -0.000000763 0.000003484 0.000001008 42 1 0.000000383 -0.000003158 0.000003455 43 1 0.000000932 -0.000003742 -0.000002090 44 1 -0.000000598 0.000001008 0.000006230 45 1 0.000000619 -0.000002437 -0.000002403 46 1 -0.000000342 0.000001975 -0.000000753 47 1 0.000000330 -0.000000999 -0.000002190 48 1 -0.000000659 0.000003391 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001710 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 0.000000036 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= 3.64D-12 DEPred=-2.72D-11 R=-1.34D-01 Trust test=-1.34D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00127 0.00263 0.00328 0.00466 0.00572 Eigenvalues --- 0.00841 0.00960 0.01304 0.01483 0.01506 Eigenvalues --- 0.01612 0.01833 0.01949 0.02089 0.02107 Eigenvalues --- 0.02149 0.02155 0.02186 0.02191 0.02196 Eigenvalues --- 0.02203 0.02209 0.02217 0.02239 0.02247 Eigenvalues --- 0.02273 0.02279 0.02284 0.02308 0.02483 Eigenvalues --- 0.02504 0.02696 0.02750 0.02878 0.04076 Eigenvalues --- 0.04890 0.05162 0.05368 0.05636 0.05699 Eigenvalues --- 0.05732 0.05830 0.06711 0.07011 0.07118 Eigenvalues --- 0.07851 0.08451 0.08763 0.09246 0.12303 Eigenvalues --- 0.14154 0.15009 0.15283 0.15963 0.15992 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16013 Eigenvalues --- 0.16036 0.16044 0.16099 0.16298 0.17294 Eigenvalues --- 0.17761 0.19920 0.20526 0.20896 0.22071 Eigenvalues --- 0.22463 0.22763 0.23086 0.23738 0.24097 Eigenvalues --- 0.24235 0.24594 0.24927 0.25000 0.25136 Eigenvalues --- 0.25518 0.25976 0.26398 0.27022 0.27950 Eigenvalues --- 0.28475 0.29155 0.30116 0.31348 0.31754 Eigenvalues --- 0.32567 0.33774 0.34105 0.34185 0.34558 Eigenvalues --- 0.34574 0.34640 0.34951 0.35003 0.35225 Eigenvalues --- 0.35467 0.35487 0.35536 0.35625 0.35662 Eigenvalues --- 0.35704 0.35818 0.35932 0.36253 0.36513 Eigenvalues --- 0.37306 0.40193 0.41191 0.42187 0.42583 Eigenvalues --- 0.42974 0.43500 0.44388 0.46032 0.46148 Eigenvalues --- 0.46545 0.46828 0.47311 0.47523 0.47664 Eigenvalues --- 0.48100 0.49320 0.49829 0.50363 0.52332 Eigenvalues --- 0.52926 0.53346 0.55272 0.56565 0.60515 Eigenvalues --- 0.63570 0.65983 1.30289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.74139533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53650 0.46350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.647649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550568 2.613067 2 9 0 -3.555508 -0.924494 1.740373 3 9 0 -6.938735 -0.986767 -1.491336 4 8 0 -0.783483 0.306938 -1.221743 5 7 0 -2.203943 2.004665 0.784559 6 7 0 1.569243 -1.036891 0.238651 7 7 0 -1.994791 2.742638 -0.325219 8 7 0 -3.829918 3.466263 0.764809 9 7 0 8.696932 0.780176 -1.731242 10 6 0 -1.506684 -0.179442 -0.116629 11 6 0 -0.867546 -1.537789 0.291038 12 6 0 -1.387871 0.834094 1.047023 13 6 0 -2.976268 -0.397498 -0.489793 14 6 0 -0.783495 -2.491107 -0.903675 15 6 0 0.498765 -1.349439 0.899629 16 6 0 -3.934638 -0.764444 0.453130 17 6 0 -3.420280 -0.237469 -1.803048 18 6 0 2.669161 -0.932606 1.066609 19 6 0 -5.270055 -0.968569 0.152854 20 6 0 -4.752032 -0.433269 -2.158135 21 6 0 -3.306799 2.438556 1.412961 22 6 0 2.416284 -1.173657 2.389635 23 6 0 -5.651809 -0.795551 -1.168966 24 6 0 3.973953 -0.574159 0.479410 25 6 0 -2.993644 3.608028 -0.292549 26 6 0 5.158126 -0.666373 1.223095 27 6 0 4.034356 -0.132063 -0.848487 28 6 0 6.375395 -0.316900 0.660541 29 6 0 5.247176 0.218420 -1.422423 30 6 0 6.421055 0.127672 -0.666452 31 6 0 7.681723 0.489093 -1.256170 32 1 0 -1.519435 -1.969353 1.057732 33 1 0 -0.343562 1.144350 1.131953 34 1 0 -1.718981 0.407365 1.993649 35 1 0 -0.125216 -2.073258 -1.666062 36 1 0 -1.773569 -2.651015 -1.336576 37 1 0 -0.383520 -3.455330 -0.583057 38 1 0 -1.026599 1.241778 -1.341642 39 1 0 -2.695067 0.039486 -2.559113 40 1 0 -5.980301 -1.249139 0.920334 41 1 0 -5.093595 -0.310057 -3.178665 42 1 0 -3.674873 1.985489 2.323023 43 1 0 3.095589 -1.143323 3.228598 44 1 0 -3.115186 4.364808 -1.054129 45 1 0 5.135382 -1.024863 2.246381 46 1 0 3.117510 -0.064881 -1.422022 47 1 0 7.289589 -0.391460 1.238433 48 1 0 5.290851 0.562726 -2.449575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531224 4.239656 6.295513 0.000000 5 N 4.975510 3.364563 6.045380 2.987512 0.000000 6 N 2.561245 5.341431 8.682227 3.077977 4.877090 7 N 5.885789 4.488916 6.301657 2.864203 1.349057 8 N 7.045056 4.506193 5.880851 4.817519 2.186425 9 N 9.345237 12.848358 15.737018 9.505883 11.254230 10 C 3.802581 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569802 2.876112 6.369529 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826808 14 C 3.953229 4.138759 6.363597 2.816066 5.007971 15 C 1.744557 4.162279 7.820784 2.981268 4.309047 16 C 5.225259 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261033 9.942720 4.323629 5.696863 19 C 6.536646 2.337056 2.342687 4.862691 4.317432 20 C 7.373750 4.107473 2.352159 4.144167 4.593009 21 C 5.820243 3.388091 5.775703 4.225232 1.341433 22 C 1.715280 6.012148 10.129820 5.047050 5.833052 23 C 7.480530 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642352 11.096885 5.128689 6.701480 25 C 7.009128 4.999223 6.173571 4.079879 2.086759 26 C 4.698481 8.732791 12.401808 6.498252 7.843903 27 C 4.972887 8.058299 11.025085 4.852176 6.793292 28 C 6.073749 10.007900 13.503532 7.428438 8.888761 29 C 6.290310 9.423205 12.245557 6.034646 7.973745 30 C 6.755956 10.316573 13.431545 7.228129 8.945341 31 C 8.189651 11.715497 14.696641 8.467235 10.207248 32 H 2.789400 2.388163 6.068940 3.304411 4.041781 33 H 3.266423 3.868707 7.410777 2.536666 2.078904 34 H 3.217479 2.282724 6.429196 3.350222 2.061178 35 H 4.400462 4.968940 6.901814 2.509196 5.191926 36 H 4.818616 3.952695 5.428868 3.121369 5.134179 37 H 3.891811 4.675999 7.063259 3.836997 5.915730 38 H 5.159592 4.537283 6.319982 0.973348 2.547325 39 H 6.418938 4.489454 4.494670 2.348243 3.909383 40 H 6.954114 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423576 42 H 5.677799 2.970140 5.834075 4.872682 2.128586 43 H 2.451421 6.819076 11.090083 6.079143 6.630851 44 H 7.964978 5.998320 6.591664 4.683081 3.127525 45 H 4.424148 8.706188 12.639474 6.988171 8.073454 46 H 4.904785 7.434302 10.098650 3.923787 6.121264 47 H 6.774657 10.869784 14.500043 8.468454 9.801763 48 H 7.116453 9.900786 12.364543 6.202462 8.289194 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050261 2.253771 0.000000 9 N 7.614865 10.960890 13.052483 0.000000 10 C 3.212907 2.969901 4.411974 10.375048 0.000000 11 C 2.488290 4.469061 5.834435 10.046981 1.555569 12 C 3.591458 2.427744 3.601604 10.460636 1.547727 13 C 4.647701 3.294061 4.151071 11.797954 1.531821 14 C 2.992496 5.403142 6.895998 10.063034 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514793 4.082703 4.243465 12.911774 2.561604 17 C 5.450041 3.618983 4.525409 12.160082 2.551318 18 C 1.380655 6.098939 7.853608 6.862625 4.405110 19 C 6.840178 4.972823 4.702788 14.201572 3.854647 20 C 6.787302 4.587848 4.959863 13.510342 3.842455 21 C 6.101927 2.198886 1.322852 12.519017 3.526184 22 C 2.315797 6.493488 7.948833 7.761806 4.760200 23 C 7.360925 5.157952 5.022134 14.445949 4.320771 24 C 2.460633 6.875644 8.792432 5.387740 5.527065 25 C 6.532793 1.321996 1.355529 12.113470 4.072705 26 C 3.739852 8.073590 9.903214 4.831538 6.815545 27 C 2.842071 6.699875 8.797583 4.832293 5.589363 28 C 4.878061 8.966187 10.884466 3.509093 7.921493 29 C 4.226365 7.747362 9.885651 3.508811 6.890429 30 C 5.071045 8.819351 10.875530 2.595989 7.952714 31 C 6.474993 9.978981 12.060919 1.158047 9.282904 32 H 3.328711 4.933699 5.913549 10.941319 2.140811 33 H 3.035560 2.721109 4.204849 9.490049 2.159684 34 H 3.997287 3.302533 3.914456 11.068200 2.200610 35 H 2.751941 5.337230 7.093676 9.272359 2.809935 36 H 4.032510 5.492111 6.787156 11.025436 2.769147 37 H 3.215172 6.409172 7.848748 10.085259 3.494352 38 H 3.798428 2.055017 4.152597 9.742275 1.936750 39 H 5.212524 3.575990 4.907050 11.446031 2.725052 40 H 7.583229 5.776676 5.184916 15.052248 4.715167 41 H 7.523281 5.202277 5.604325 13.909072 4.717950 42 H 6.401573 3.226319 2.155171 13.074839 3.916615 43 H 3.358696 7.324089 8.676473 7.724954 5.770661 44 H 7.265914 2.101911 2.150991 12.362613 4.910844 45 H 4.092490 8.464429 10.136167 5.635981 7.100394 46 H 2.469771 5.934708 8.094316 5.651521 4.806281 47 H 5.842817 9.923069 11.779210 3.488884 8.902560 48 H 4.861656 7.895916 10.097090 3.487790 7.224952 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840832 4.494068 17 C 3.548587 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425056 5.880442 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854235 5.829410 20 C 4.723096 4.816309 2.436798 4.643022 6.144930 21 C 4.797914 2.527942 3.431170 6.002953 5.393953 22 C 3.914108 4.506136 6.162235 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161954 6.512714 24 C 4.940059 5.572658 7.019696 5.312337 3.585327 25 C 5.598241 3.473855 4.010417 6.515956 6.180185 26 C 6.159288 6.718071 8.317130 6.569297 4.720260 27 C 5.225249 5.824685 7.024810 5.364683 4.127749 28 C 7.354407 7.857636 9.422493 7.643537 5.971439 29 C 6.588630 7.106410 8.299047 6.631714 5.513394 30 C 7.537523 8.025855 9.413644 7.669408 6.301427 31 C 8.921441 9.363827 10.722227 8.981412 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721662 1.089878 2.897595 4.203660 3.033420 35 H 2.160560 4.172268 3.510025 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766344 3.750258 39 H 3.735101 3.917190 2.133568 3.577497 4.908418 40 H 5.159418 5.044436 3.426072 5.645909 6.479876 41 H 5.604075 5.735670 3.423559 5.339431 6.999092 42 H 4.942017 2.860816 3.752147 6.229893 5.528748 43 H 4.948869 5.363847 7.158920 5.825761 3.494292 44 H 6.457709 4.456949 4.797638 7.243134 7.037786 45 H 6.334163 6.888179 8.583654 6.863369 4.839144 46 H 4.580906 5.215629 6.173638 4.623104 3.727998 47 H 8.291592 8.765668 10.410313 8.612307 6.866426 48 H 7.060381 7.543551 8.550323 6.972330 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767528 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402157 4.185296 6.869992 4.129255 4.805082 22 C 6.652196 7.247104 1.368375 8.007812 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745815 1.475049 9.258179 9.116979 25 C 4.534317 4.153490 7.384581 5.130855 4.785857 26 C 9.125833 9.106621 2.508050 10.487312 10.473695 27 C 8.099320 7.516241 2.484396 9.395450 8.888561 28 C 10.321826 10.101031 3.778910 11.674713 11.479465 29 C 9.422815 8.687779 3.763815 10.700588 10.047395 30 C 10.454172 9.913478 4.266661 11.770941 11.286171 31 C 11.808171 11.139185 5.704587 13.109488 12.500503 32 H 2.765964 3.846647 4.315004 3.985916 4.811553 33 H 4.123121 4.471001 3.659852 5.449165 5.722602 34 H 2.942018 4.210123 4.680888 4.229876 5.209930 35 H 4.551446 3.774431 4.071501 5.567599 4.933470 36 H 3.381186 2.958793 5.335361 4.156253 3.803235 37 H 4.574384 4.589653 4.290034 5.532068 5.540543 38 H 3.962679 2.851452 4.917953 5.012591 4.165489 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335582 4.693700 7.095113 3.997586 5.204943 43 H 7.567751 8.282184 2.213694 8.914861 9.544958 44 H 5.408564 4.672785 8.125196 5.877514 5.188414 45 H 9.249262 9.498275 2.735438 10.614102 10.840236 46 H 7.330646 6.551157 2.673434 8.581849 7.912475 47 H 11.257846 11.134434 4.655182 12.619675 12.511558 48 H 9.762005 8.771665 4.633878 10.984090 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837810 0.000000 23 C 4.756561 8.826139 0.000000 24 C 7.934564 2.536669 9.768390 0.000000 25 C 2.091530 7.702333 5.217802 8.162966 0.000000 26 C 9.018403 3.022558 11.072187 1.401369 9.328400 27 C 8.100295 3.766764 9.714150 1.400860 7.980609 28 C 10.094729 4.404358 12.174968 2.421965 10.202565 29 C 9.281104 4.948092 10.948984 2.422034 8.982047 30 C 10.212506 5.203011 12.118535 2.791751 10.044363 31 C 11.474854 6.616758 13.395558 4.229693 11.163323 32 H 4.769751 4.230482 4.838647 5.697222 5.924841 33 H 3.245721 3.817285 6.102043 4.692549 3.888682 34 H 2.642745 4.444867 5.188090 5.972085 4.134697 35 H 6.321338 4.870029 5.694108 4.863490 6.510870 36 H 5.984520 5.798457 4.302509 6.375355 6.461749 37 H 6.875139 4.677802 5.930648 5.330811 7.535793 38 H 3.770865 5.622294 5.056985 5.623111 3.251000 39 H 4.680505 7.217183 3.372257 7.354251 4.238037 40 H 4.581419 8.524505 2.163060 9.986851 5.829519 41 H 5.641857 9.388826 2.141541 9.781191 5.300081 42 H 1.081185 6.861985 4.882258 8.273769 3.152447 43 H 7.557576 1.079923 9.796759 2.941684 8.488378 44 H 3.135873 8.551682 5.751256 8.775023 1.080506 45 H 9.162984 2.726932 11.317273 2.161999 9.694891 46 H 7.454936 4.031108 8.803344 2.146696 7.218876 47 H 10.969179 5.068156 13.169611 3.406309 11.139331 48 H 9.610281 5.890341 11.100751 3.406711 9.086225 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152553 8.075686 7.531570 8.391764 33 H 5.792719 4.971673 6.892160 6.215990 7.073043 34 H 7.002947 6.439690 8.235330 7.760966 8.568229 35 H 6.183870 4.662478 7.124312 5.845831 6.978321 36 H 7.651086 6.349437 8.708742 7.584978 8.678827 37 H 6.461447 5.534635 7.555078 6.775375 7.690714 38 H 6.962021 5.267248 7.824815 6.357204 7.560731 39 H 8.745054 6.945559 9.631535 8.025167 9.310941 40 H 11.157771 10.230833 12.393539 11.562807 12.578042 41 H 11.162448 9.422362 12.094515 10.502153 11.793642 42 H 9.287847 8.600856 10.443789 9.836354 10.691876 43 H 2.916091 4.304249 4.246767 5.302421 5.276890 44 H 9.947172 8.448674 10.720523 9.341160 10.442390 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398672 3.329165 0.000000 34 H 9.946921 2.562137 1.782539 0.000000 35 H 8.226904 3.061649 4.269609 4.699687 0.000000 36 H 9.963398 2.502391 4.747985 4.521843 1.777480 37 H 9.003316 2.488096 4.909166 4.831488 1.774752 38 H 8.741208 4.038719 2.568015 3.507107 3.450681 39 H 10.467931 4.301059 4.513786 4.670730 3.444613 40 H 13.943082 4.520720 6.127512 4.696261 6.453731 41 H 12.943855 5.785754 6.577199 6.217359 5.484673 42 H 12.000921 4.678424 3.636454 2.534656 6.707182 43 H 6.618954 5.166568 4.632183 5.206708 5.932626 44 H 11.473240 6.864982 4.778306 5.186492 7.124821 45 H 4.587350 6.825800 5.997188 7.006957 6.639295 46 H 4.600700 5.592625 4.468114 5.939820 3.822094 47 H 2.674357 8.951051 7.786851 9.075396 8.139034 48 H 2.673183 8.068001 6.701660 8.300851 6.074215 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801231 0.000000 39 H 3.095569 4.632686 2.389880 0.000000 40 H 4.975489 6.200921 5.988353 4.955792 0.000000 41 H 4.460488 6.230147 4.724755 2.501792 4.297665 42 H 6.205223 6.991482 4.582164 5.346232 4.212523 43 H 6.842708 5.654935 6.600623 8.272141 9.365418 44 H 7.148531 8.296895 3.768047 4.598901 6.604831 45 H 7.950822 6.661169 7.482084 9.248867 11.196746 46 H 5.533358 4.945322 4.345970 5.923674 9.468858 47 H 9.689020 8.460599 8.859076 10.691138 13.301383 48 H 7.840468 7.199107 6.449713 8.003791 11.902858 41 42 43 44 45 41 H 0.000000 42 H 6.127877 0.000000 43 H 10.431207 7.513234 0.000000 44 H 5.502919 4.168881 9.341038 0.000000 45 H 11.600606 9.310677 2.267056 10.392969 0.000000 46 H 8.400485 8.022833 4.774074 7.655324 4.295411 47 H 13.147648 11.271453 4.702733 11.667788 2.461253 48 H 10.446533 10.256031 6.322296 9.330839 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610745193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1537 403. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000816 -0.000003166 -0.000001981 2 9 0.000000492 -0.000002418 -0.000000159 3 9 -0.000000357 0.000001271 0.000000610 4 8 -0.000000358 0.000001464 0.000000699 5 7 -0.000000093 -0.000000980 0.000003053 6 7 0.000000070 -0.000000204 -0.000001607 7 7 -0.000000308 0.000000149 0.000004190 8 7 -0.000000297 -0.000001205 0.000005432 9 7 -0.000000584 0.000002718 -0.000001067 10 6 -0.000000130 0.000000027 0.000000280 11 6 0.000000163 -0.000000452 -0.000001583 12 6 0.000000139 -0.000001337 0.000001463 13 6 -0.000000162 0.000000317 0.000000305 14 6 -0.000000037 0.000001040 -0.000002760 15 6 0.000000369 -0.000001079 -0.000001658 16 6 0.000000276 -0.000000831 0.000000031 17 6 -0.000000315 0.000001919 0.000000853 18 6 0.000000297 -0.000001131 -0.000001725 19 6 0.000000144 -0.000000619 0.000000312 20 6 -0.000000486 0.000002272 0.000000713 21 6 0.000000422 -0.000002255 0.000003918 22 6 0.000000654 -0.000002771 -0.000001830 23 6 -0.000000246 0.000000976 0.000000547 24 6 0.000000258 -0.000000291 -0.000001573 25 6 -0.000000131 0.000000086 0.000005028 26 6 0.000000314 -0.000001110 -0.000001964 27 6 -0.000000249 0.000001274 -0.000001039 28 6 0.000000140 -0.000000377 -0.000001669 29 6 -0.000000483 0.000002089 -0.000001059 30 6 -0.000000323 0.000001240 -0.000001294 31 6 0.000000017 0.000002205 -0.000001373 32 1 0.000000433 -0.000001448 -0.000001926 33 1 0.000000176 -0.000001446 0.000001598 34 1 0.000000490 -0.000002572 0.000001010 35 1 -0.000000274 0.000001991 -0.000002385 36 1 -0.000000115 0.000001485 -0.000002685 37 1 0.000000114 0.000000657 -0.000004025 38 1 -0.000000389 0.000001503 0.000001865 39 1 -0.000000677 0.000002900 0.000000825 40 1 0.000000305 -0.000001604 0.000000064 41 1 -0.000000784 0.000003486 0.000000979 42 1 0.000000414 -0.000003102 0.000003414 43 1 0.000000884 -0.000003738 -0.000002077 44 1 -0.000000626 0.000001090 0.000006192 45 1 0.000000634 -0.000002324 -0.000002442 46 1 -0.000000342 0.000001904 -0.000000769 47 1 0.000000371 -0.000000928 -0.000002175 48 1 -0.000000624 0.000003328 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000071 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= -1.23D-11 DEPred=-1.65D-11 R= 7.45D-01 Trust test= 7.45D-01 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00048 0.00274 0.00403 0.00466 0.00595 Eigenvalues --- 0.00868 0.00960 0.01344 0.01503 0.01520 Eigenvalues --- 0.01608 0.01834 0.01948 0.02090 0.02107 Eigenvalues --- 0.02149 0.02154 0.02186 0.02191 0.02198 Eigenvalues --- 0.02202 0.02209 0.02217 0.02239 0.02264 Eigenvalues --- 0.02274 0.02279 0.02285 0.02309 0.02484 Eigenvalues --- 0.02504 0.02729 0.02771 0.02876 0.04077 Eigenvalues --- 0.04891 0.05183 0.05375 0.05638 0.05709 Eigenvalues --- 0.05744 0.05823 0.06749 0.07142 0.07296 Eigenvalues --- 0.07873 0.08476 0.08813 0.09252 0.12367 Eigenvalues --- 0.14292 0.15082 0.15355 0.15969 0.15992 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16012 Eigenvalues --- 0.16037 0.16042 0.16098 0.16309 0.17300 Eigenvalues --- 0.17800 0.20009 0.20478 0.21157 0.22070 Eigenvalues --- 0.22488 0.22764 0.23096 0.23730 0.24109 Eigenvalues --- 0.24252 0.24635 0.24925 0.25000 0.25140 Eigenvalues --- 0.25525 0.25981 0.26430 0.27087 0.28011 Eigenvalues --- 0.28591 0.29154 0.30181 0.31407 0.31782 Eigenvalues --- 0.32608 0.33797 0.34119 0.34249 0.34564 Eigenvalues --- 0.34575 0.34662 0.34956 0.35009 0.35267 Eigenvalues --- 0.35469 0.35486 0.35547 0.35629 0.35681 Eigenvalues --- 0.35707 0.35822 0.35932 0.36258 0.36534 Eigenvalues --- 0.37363 0.40315 0.41343 0.42205 0.42693 Eigenvalues --- 0.43024 0.43544 0.44369 0.46042 0.46220 Eigenvalues --- 0.46630 0.46935 0.47334 0.47540 0.47769 Eigenvalues --- 0.48201 0.49409 0.49935 0.50555 0.52324 Eigenvalues --- 0.52927 0.53386 0.55321 0.56578 0.60652 Eigenvalues --- 0.63593 0.66078 1.30399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.21108113D-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: 0.31269 0.68731 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 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1.92503 A55 2.13964 0.00000 -0.00000 0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 0.00000 1.92125 A58 2.10963 0.00000 -0.00000 0.00000 -0.00000 2.10963 A59 2.25226 0.00000 0.00000 -0.00000 0.00000 2.25226 A60 2.06664 0.00000 -0.00000 0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 -0.00000 0.00000 2.08191 A62 2.13463 -0.00000 -0.00000 0.00000 -0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 0.00000 2.11791 A64 2.08539 -0.00000 -0.00000 0.00000 0.00000 2.08539 A65 2.07988 0.00000 -0.00000 0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 0.00000 2.09990 A71 2.07696 -0.00000 -0.00000 0.00000 -0.00000 2.07695 A72 2.10572 0.00000 0.00000 -0.00000 0.00000 2.10572 A73 2.07696 -0.00000 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0.00000 -2.94490 D43 1.25786 -0.00000 0.00000 -0.00000 0.00000 1.25786 D44 -0.85342 0.00000 0.00000 -0.00000 0.00000 -0.85342 D45 -0.83210 0.00000 0.00000 -0.00000 0.00000 -0.83210 D46 -2.91253 -0.00000 0.00000 -0.00000 0.00000 -2.91253 D47 1.25938 0.00000 0.00000 -0.00000 0.00000 1.25938 D48 -3.04268 -0.00000 0.00000 -0.00000 -0.00000 -3.04268 D49 0.10015 -0.00000 0.00000 -0.00000 -0.00000 0.10015 D50 1.18218 -0.00000 0.00000 -0.00000 -0.00000 1.18218 D51 -1.95817 -0.00000 0.00000 -0.00000 -0.00000 -1.95817 D52 -0.93663 0.00000 0.00000 -0.00000 -0.00000 -0.93663 D53 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20620 D54 1.10610 -0.00000 -0.00000 0.00000 -0.00000 1.10610 D55 -0.99505 -0.00000 -0.00000 0.00000 -0.00000 -0.99505 D56 -3.08737 -0.00000 -0.00000 0.00000 -0.00000 -3.08737 D57 -1.06305 0.00000 -0.00000 0.00000 -0.00000 -1.06305 D58 3.11899 0.00000 -0.00000 0.00000 -0.00000 3.11899 D59 1.02667 0.00000 -0.00000 0.00000 -0.00000 1.02667 D60 -3.12888 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00401 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D82 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 -0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95713 -0.00000 -0.00003 0.00000 -0.00003 -2.95716 D90 0.18453 -0.00000 -0.00003 0.00000 -0.00003 0.18450 D91 0.19262 -0.00000 -0.00003 -0.00000 -0.00003 0.19258 D92 -2.94891 -0.00000 -0.00003 -0.00000 -0.00003 -2.94894 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 -0.00219 0.00000 -0.00000 0.00000 -0.00000 -0.00219 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 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D99 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 -0.00000 0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 0.00000 -0.00000 0.02107 D103 0.00804 0.00000 -0.00000 0.00000 -0.00000 0.00804 D104 -3.12058 -0.00000 -0.00000 0.00000 -0.00000 -3.12059 D105 3.13519 0.00000 0.00000 -0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 -0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 -0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 -0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 -0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000136 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.715146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550565 2.613066 2 9 0 -3.555511 -0.924503 1.740369 3 9 0 -6.938732 -0.986763 -1.491347 4 8 0 -0.783481 0.306948 -1.221735 5 7 0 -2.203948 2.004664 0.784571 6 7 0 1.569244 -1.036890 0.238650 7 7 0 -1.994793 2.742644 -0.325202 8 7 0 -3.829929 3.466254 0.764820 9 7 0 8.696935 0.780162 -1.731250 10 6 0 -1.506684 -0.179438 -0.116626 11 6 0 -0.867545 -1.537786 0.291036 12 6 0 -1.387874 0.834093 1.047031 13 6 0 -2.976267 -0.397494 -0.489794 14 6 0 -0.783493 -2.491100 -0.903680 15 6 0 0.498766 -1.349437 0.899627 16 6 0 -3.934639 -0.764447 0.453126 17 6 0 -3.420276 -0.237460 -1.803049 18 6 0 2.669162 -0.932605 1.066608 19 6 0 -5.270055 -0.968572 0.152846 20 6 0 -4.752028 -0.433260 -2.158139 21 6 0 -3.306809 2.438546 1.412970 22 6 0 2.416285 -1.173655 2.389634 23 6 0 -5.651806 -0.795547 -1.168974 24 6 0 3.973955 -0.574160 0.479408 25 6 0 -2.993650 3.608029 -0.292533 26 6 0 5.158124 -0.666340 1.223103 27 6 0 4.034362 -0.132101 -0.848502 28 6 0 6.375393 -0.316870 0.660548 29 6 0 5.247183 0.218378 -1.422439 30 6 0 6.421057 0.127663 -0.666458 31 6 0 7.681726 0.489081 -1.256177 32 1 0 -1.519434 -1.969354 1.057729 33 1 0 -0.343566 1.144350 1.131965 34 1 0 -1.718985 0.407359 1.993655 35 1 0 -0.125215 -2.073247 -1.666066 36 1 0 -1.773568 -2.651008 -1.336581 37 1 0 -0.383517 -3.455323 -0.583066 38 1 0 -1.026598 1.241788 -1.341631 39 1 0 -2.695063 0.039500 -2.559110 40 1 0 -5.980302 -1.249147 0.920324 41 1 0 -5.093589 -0.310042 -3.178670 42 1 0 -3.674887 1.985473 2.323027 43 1 0 3.095589 -1.143323 3.228597 44 1 0 -3.115191 4.364813 -1.054109 45 1 0 5.135377 -1.024798 2.246401 46 1 0 3.117519 -0.064945 -1.422044 47 1 0 7.289584 -0.391403 1.238449 48 1 0 5.290861 0.562654 -2.449601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445129 0.000000 3 F 8.740847 4.679107 0.000000 4 O 4.531219 4.239656 6.295513 0.000000 5 N 4.975506 3.364564 6.045380 2.987512 0.000000 6 N 2.561245 5.341433 8.682227 3.077977 4.877095 7 N 5.885783 4.488918 6.301658 2.864204 1.349057 8 N 7.045053 4.506190 5.880843 4.817517 2.186425 9 N 9.345238 12.848364 15.737015 9.505884 11.254244 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351364 2.387171 3.818180 12 C 3.569798 2.876113 6.369529 2.406341 1.450895 13 C 4.990130 2.363660 4.129343 2.416668 2.826808 14 C 3.953231 4.138756 6.363595 2.816067 5.007971 15 C 1.744557 4.162281 7.820784 2.981266 4.309048 16 C 5.225261 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261037 9.942721 4.323627 5.696867 19 C 6.536649 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144167 4.593008 21 C 5.820240 3.388088 5.775696 4.225230 1.341433 22 C 1.715279 6.012152 10.129821 5.047046 5.833051 23 C 7.480532 3.588225 1.340398 4.991880 4.852345 24 C 3.981055 7.642357 11.096884 5.128687 6.701487 25 C 7.009124 4.999222 6.173569 4.079878 2.086759 26 C 4.698480 8.732791 12.401807 6.498245 7.843894 27 C 4.972889 8.058308 11.025084 4.852183 6.793320 28 C 6.073749 10.007901 13.503530 7.428433 8.888756 29 C 6.290311 9.423213 12.245555 6.034653 7.973773 30 C 6.755956 10.316578 13.431543 7.228129 8.945352 31 C 8.189652 11.715503 14.696639 8.467236 10.207261 32 H 2.789401 2.388163 6.068943 3.304411 4.041781 33 H 3.266417 3.868708 7.410777 2.536665 2.078904 34 H 3.217476 2.282725 6.429197 3.350222 2.061178 35 H 4.400463 4.968937 6.901810 2.509197 5.191927 36 H 4.818617 3.952691 5.428865 3.121372 5.134179 37 H 3.891815 4.675997 7.063257 3.836998 5.915730 38 H 5.159587 4.537283 6.319982 0.973348 2.547325 39 H 6.418937 4.489454 4.494670 2.348243 3.909382 40 H 6.954118 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423575 42 H 5.677798 2.970134 5.834066 4.872680 2.128586 43 H 2.451420 6.819079 11.090085 6.079139 6.630850 44 H 7.964973 5.998320 6.591662 4.683080 3.127525 45 H 4.424147 8.706186 12.639474 6.988161 8.073430 46 H 4.904787 7.434315 10.098650 3.923803 6.121311 47 H 6.774656 10.869784 14.500041 8.468446 9.801749 48 H 7.116455 9.900798 12.364542 6.202474 8.289235 6 7 8 9 10 6 N 0.000000 7 N 5.225435 0.000000 8 N 7.050265 2.253771 0.000000 9 N 7.614864 10.960902 13.052502 0.000000 10 C 3.212908 2.969902 4.411971 10.375051 0.000000 11 C 2.488290 4.469062 5.834433 10.046980 1.555569 12 C 3.591463 2.427744 3.601604 10.460647 1.547727 13 C 4.647702 3.294062 4.151066 11.797955 1.531821 14 C 2.992494 5.403144 6.895995 10.063029 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534462 16 C 5.514794 4.082705 4.243460 12.911777 2.561604 17 C 5.450040 3.618985 4.525402 12.160079 2.551318 18 C 1.380655 6.098940 7.853613 6.862625 4.405110 19 C 6.840179 4.972825 4.702782 14.201574 3.854647 20 C 6.787301 4.587849 4.959855 13.510338 3.842455 21 C 6.101933 2.198886 1.322852 12.519035 3.526181 22 C 2.315797 6.493484 7.948834 7.761808 4.760198 23 C 7.360925 5.157954 5.022126 14.445947 4.320771 24 C 2.460633 6.875648 8.792441 5.387740 5.527066 25 C 6.532797 1.321996 1.355529 12.113485 4.072704 26 C 3.739854 8.073577 9.903205 4.831538 6.815542 27 C 2.842068 6.699904 8.797616 4.832293 5.589372 28 C 4.878062 8.966178 10.884462 3.509093 7.921491 29 C 4.226363 7.747391 9.885685 3.508811 6.890437 30 C 5.071045 8.819361 10.875545 2.595989 7.952717 31 C 6.474992 9.978992 12.060937 1.158047 9.282908 32 H 3.328710 4.933699 5.913546 10.941318 2.140811 33 H 3.035566 2.721108 4.204850 9.490063 2.159684 34 H 3.997293 3.302533 3.914456 11.068211 2.200611 35 H 2.751939 5.337232 7.093672 9.272353 2.809934 36 H 4.032508 5.492113 6.787150 11.025431 2.769147 37 H 3.215169 6.409173 7.848745 10.085250 3.494352 38 H 3.798428 2.055018 4.152596 9.742279 1.936750 39 H 5.212523 3.575991 4.907044 11.446028 2.725052 40 H 7.583231 5.776678 5.184910 15.052250 4.715167 41 H 7.523279 5.202278 5.604316 13.909066 4.717950 42 H 6.401579 3.226319 2.155171 13.074858 3.916612 43 H 3.358696 7.324085 8.676475 7.724957 5.770660 44 H 7.265918 2.101911 2.150991 12.362628 4.910844 45 H 4.092494 8.464401 10.136141 5.635981 7.100388 46 H 2.469765 5.934759 8.094368 5.651521 4.806296 47 H 5.842819 9.923049 11.779194 3.488884 8.902555 48 H 4.861653 7.895961 10.097139 3.487790 7.224964 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840829 4.494069 17 C 3.548588 3.660852 1.395490 3.583348 4.888747 18 C 3.670975 4.425059 5.880442 4.269868 2.216360 19 C 4.441305 4.372698 2.449608 4.854233 5.829411 20 C 4.723097 4.816308 2.436798 4.643021 6.144929 21 C 4.797912 2.527942 3.431165 6.002950 5.393954 22 C 3.914108 4.506136 6.162235 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161952 6.512714 24 C 4.940059 5.572664 7.019697 5.312335 3.585327 25 C 5.598240 3.473855 4.010416 6.515955 6.180185 26 C 6.159290 6.718065 8.317127 6.569305 4.720262 27 C 5.225246 5.824708 7.024815 5.364667 4.127748 28 C 7.354409 7.857634 9.422491 7.643542 5.971440 29 C 6.588628 7.106432 8.299051 6.631699 5.513392 30 C 7.537523 8.025865 9.413645 7.669403 6.301427 31 C 8.921441 9.363837 10.722228 8.981407 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897596 4.203660 3.033422 35 H 2.160560 4.172269 3.510022 1.090488 2.737889 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766345 3.750256 39 H 3.735102 3.917190 2.133568 3.577497 4.908417 40 H 5.159418 5.044436 3.426072 5.645906 6.479878 41 H 5.604075 5.735670 3.423559 5.339430 6.999092 42 H 4.942014 2.860816 3.752141 6.229888 5.528750 43 H 4.948869 5.363847 7.158920 5.825762 3.494291 44 H 6.457709 4.456949 4.797637 7.243134 7.037786 45 H 6.334168 6.888162 8.583649 6.863387 4.839147 46 H 4.580900 5.215667 6.173647 4.623076 3.727995 47 H 8.291595 8.765658 10.410310 8.612318 6.866428 48 H 7.060377 7.543582 8.550330 6.972308 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767527 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402152 4.185291 6.869997 4.129249 4.805075 22 C 6.652198 7.247102 1.368375 8.007814 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910926 7.745813 1.475049 9.258181 9.116978 25 C 4.534316 4.153487 7.384583 5.130854 4.785854 26 C 9.125832 9.106617 2.508051 10.487312 10.473692 27 C 8.099325 7.516242 2.484396 9.395454 8.888560 28 C 10.321826 10.101027 3.778910 11.674713 11.479462 29 C 9.422820 8.687779 3.763815 10.700591 10.047393 30 C 10.454175 9.913476 4.266662 11.770943 11.286168 31 C 11.808174 11.139182 5.704587 13.109490 12.500499 32 H 2.765965 3.846649 4.315005 3.985917 4.811555 33 H 4.123121 4.471001 3.659856 5.449165 5.722602 34 H 2.942019 4.210124 4.680893 4.229877 5.209931 35 H 4.551443 3.774428 4.071500 5.567595 4.933466 36 H 3.381182 2.958793 5.335361 4.156249 3.803234 37 H 4.574382 4.589653 4.290033 5.532066 5.540543 38 H 3.962680 2.851451 4.917951 5.012591 4.165489 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656491 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335575 4.693693 7.095120 3.997577 5.204935 43 H 7.567753 8.282183 2.213694 8.914863 9.544957 44 H 5.408563 4.672783 8.125197 5.877513 5.188411 45 H 9.249259 9.498271 2.735439 10.614101 10.840234 46 H 7.330655 6.551160 2.673434 8.581854 7.912475 47 H 11.257844 11.134429 4.655182 12.619674 12.511554 48 H 9.762012 8.771666 4.633879 10.984094 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837812 0.000000 23 C 4.756554 8.826140 0.000000 24 C 7.934574 2.536670 9.768390 0.000000 25 C 2.091530 7.702332 5.217800 8.162972 0.000000 26 C 9.018396 3.022556 11.072186 1.401369 9.328387 27 C 8.100326 3.766767 9.714150 1.400860 7.980641 28 C 10.094726 4.404357 12.174966 2.421965 10.202556 29 C 9.281135 4.948095 10.948984 2.422034 8.982079 30 C 10.212521 5.203012 12.118534 2.791751 10.044375 31 C 11.474871 6.616759 13.395557 4.229693 11.163337 32 H 4.769748 4.230483 4.838650 5.697222 5.924840 33 H 3.245723 3.817284 6.102043 4.692557 3.888682 34 H 2.642746 4.444869 5.188091 5.972092 4.134697 35 H 6.321335 4.870029 5.694104 4.863488 6.510869 36 H 5.984515 5.798458 4.302506 6.375353 6.461748 37 H 6.875136 4.677803 5.930646 5.330808 7.535792 38 H 3.770864 5.622290 5.056984 5.623111 3.251000 39 H 4.680500 7.217180 3.372257 7.354248 4.238034 40 H 4.581413 8.524508 2.163060 9.986854 5.829518 41 H 5.641850 9.388825 2.141541 9.781188 5.300077 42 H 1.081185 6.861989 4.882249 8.273779 3.152447 43 H 7.557579 1.079923 9.796760 2.941686 8.488377 44 H 3.135873 8.551680 5.751254 8.775028 1.080506 45 H 9.162962 2.726928 11.317273 2.161999 9.694862 46 H 7.454983 4.031112 8.803345 2.146696 7.218929 47 H 10.969166 5.068155 13.169608 3.406309 11.139311 48 H 9.610326 5.890345 11.100752 3.406712 9.086274 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805510 6.152550 8.075689 7.531567 8.391764 33 H 5.792711 4.971703 6.892156 6.216018 7.073055 34 H 7.002943 6.439711 8.235329 7.760986 8.568239 35 H 6.183879 4.662461 7.124317 5.845816 6.978317 36 H 7.651094 6.349422 8.708748 7.584964 8.678822 37 H 6.461459 5.534611 7.555086 6.775353 7.690707 38 H 6.962011 5.267264 7.824807 6.357218 7.560734 39 H 8.745049 6.945559 9.631530 8.025165 9.310937 40 H 11.157772 10.230838 12.393540 11.562811 12.578044 41 H 11.162444 9.422358 12.094510 10.502149 11.793637 42 H 9.287843 8.600886 10.443790 9.836385 10.691892 43 H 2.916088 4.304254 4.246765 5.302426 5.276893 44 H 9.947157 8.448705 10.720513 9.341193 10.442401 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398685 3.329163 0.000000 34 H 9.946932 2.562136 1.782539 0.000000 35 H 8.226899 3.061650 4.269611 4.699687 0.000000 36 H 9.963393 2.502391 4.747985 4.521842 1.777480 37 H 9.003307 2.488096 4.909167 4.831488 1.774752 38 H 8.741211 4.038719 2.568015 3.507108 3.450682 39 H 10.467927 4.301061 4.513786 4.670730 3.444611 40 H 13.943085 4.520722 6.127513 4.696262 6.453727 41 H 12.943850 5.785757 6.577198 6.217359 5.484670 42 H 12.000939 4.678420 3.636456 2.534656 6.707178 43 H 6.618957 5.166568 4.632182 5.206710 5.932627 44 H 11.473254 6.864982 4.778306 5.186492 7.124820 45 H 4.587349 6.825806 5.997165 7.006942 6.639312 46 H 4.600700 5.592619 4.468162 5.939853 3.822061 47 H 2.674358 8.951055 7.786838 9.075388 8.139045 48 H 2.673183 8.067996 6.701698 8.300879 6.074190 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801232 0.000000 39 H 3.095572 4.632687 2.389880 0.000000 40 H 4.975485 6.200919 5.988354 4.955792 0.000000 41 H 4.460488 6.230147 4.724754 2.501792 4.297665 42 H 6.205215 6.991477 4.582163 5.346226 4.212515 43 H 6.842708 5.654935 6.600619 8.272139 9.365422 44 H 7.148530 8.296894 3.768047 4.598898 6.604831 45 H 7.950839 6.661195 7.482066 9.248862 11.196747 46 H 5.533332 4.945281 4.346001 5.923676 9.468864 47 H 9.689030 8.460614 8.859063 10.691132 13.301383 48 H 7.840446 7.199074 6.449738 8.003791 11.902863 41 42 43 44 45 41 H 0.000000 42 H 6.127868 0.000000 43 H 10.431206 7.513240 0.000000 44 H 5.502916 4.168881 9.341035 0.000000 45 H 11.600604 9.310658 2.267045 10.392937 0.000000 46 H 8.400482 8.022877 4.774081 7.655378 4.295411 47 H 13.147643 11.271445 4.702729 11.667766 2.461252 48 H 10.446528 10.256073 6.322303 9.330891 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610144456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2462 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1284 585. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000727 -0.000003184 -0.000001979 2 9 0.000000506 -0.000002417 -0.000000151 3 9 -0.000000293 0.000001280 0.000000631 4 8 -0.000000339 0.000001425 0.000000664 5 7 0.000000036 -0.000001212 0.000003030 6 7 0.000000231 -0.000000208 -0.000001510 7 7 -0.000000222 0.000000245 0.000003865 8 7 -0.000000006 -0.000001228 0.000005251 9 7 -0.000000459 0.000002761 -0.000001119 10 6 0.000000036 0.000000022 0.000000297 11 6 0.000000209 -0.000000453 -0.000001536 12 6 0.000000195 -0.000001405 0.000001421 13 6 -0.000000083 0.000000388 0.000000385 14 6 -0.000000039 0.000001026 -0.000002759 15 6 0.000000262 -0.000001087 -0.000001647 16 6 0.000000143 -0.000000894 0.000000250 17 6 -0.000000492 0.000001939 0.000000585 18 6 0.000000364 -0.000001148 -0.000001728 19 6 0.000000074 -0.000000600 0.000000182 20 6 -0.000000532 0.000002247 0.000000785 21 6 0.000000109 -0.000001918 0.000003945 22 6 0.000000715 -0.000002703 -0.000001987 23 6 -0.000000191 0.000000987 0.000000533 24 6 0.000000113 -0.000000313 -0.000001594 25 6 -0.000000425 0.000000052 0.000005378 26 6 0.000000312 -0.000001143 -0.000002023 27 6 -0.000000213 0.000001317 -0.000000982 28 6 0.000000209 -0.000000368 -0.000001844 29 6 -0.000000411 0.000002129 -0.000000941 30 6 -0.000000179 0.000001274 -0.000001326 31 6 -0.000000363 0.000002091 -0.000001212 32 1 0.000000409 -0.000001449 -0.000001930 33 1 0.000000190 -0.000001415 0.000001597 34 1 0.000000446 -0.000002611 0.000001040 35 1 -0.000000261 0.000002005 -0.000002395 36 1 -0.000000142 0.000001478 -0.000002693 37 1 0.000000115 0.000000665 -0.000004021 38 1 -0.000000418 0.000001561 0.000001896 39 1 -0.000000627 0.000002900 0.000000828 40 1 0.000000335 -0.000001597 0.000000074 41 1 -0.000000762 0.000003479 0.000001008 42 1 0.000000413 -0.000003156 0.000003472 43 1 0.000000891 -0.000003724 -0.000002065 44 1 -0.000000577 0.000001008 0.000006228 45 1 0.000000640 -0.000002398 -0.000002429 46 1 -0.000000338 0.000001962 -0.000000750 47 1 0.000000340 -0.000000994 -0.000002198 48 1 -0.000000646 0.000003384 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000026 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= -2.27D-12 DEPred=-3.72D-11 R= 6.12D-02 Trust test= 6.12D-02 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00079 0.00265 0.00345 0.00467 0.00573 Eigenvalues --- 0.00859 0.00952 0.01280 0.01486 0.01504 Eigenvalues --- 0.01610 0.01834 0.01941 0.02091 0.02107 Eigenvalues --- 0.02149 0.02154 0.02185 0.02190 0.02197 Eigenvalues --- 0.02202 0.02209 0.02217 0.02238 0.02259 Eigenvalues --- 0.02273 0.02279 0.02284 0.02309 0.02480 Eigenvalues --- 0.02504 0.02698 0.02748 0.02876 0.04077 Eigenvalues --- 0.04889 0.05161 0.05372 0.05637 0.05708 Eigenvalues --- 0.05743 0.05833 0.06721 0.07040 0.07123 Eigenvalues --- 0.07815 0.08412 0.08792 0.09233 0.12252 Eigenvalues --- 0.13810 0.14938 0.15245 0.15970 0.15995 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16014 Eigenvalues --- 0.16032 0.16043 0.16098 0.16297 0.17287 Eigenvalues --- 0.17648 0.19657 0.20532 0.20982 0.22060 Eigenvalues --- 0.22450 0.22760 0.23089 0.23739 0.24076 Eigenvalues --- 0.24238 0.24608 0.24924 0.25000 0.25146 Eigenvalues --- 0.25470 0.25979 0.26423 0.27002 0.27947 Eigenvalues --- 0.28389 0.29141 0.30117 0.31338 0.31693 Eigenvalues --- 0.32502 0.33803 0.34106 0.34227 0.34549 Eigenvalues --- 0.34575 0.34652 0.34940 0.35021 0.35181 Eigenvalues --- 0.35463 0.35487 0.35517 0.35623 0.35668 Eigenvalues --- 0.35700 0.35823 0.35936 0.36254 0.36538 Eigenvalues --- 0.37216 0.40157 0.40897 0.42133 0.42503 Eigenvalues --- 0.42985 0.43515 0.44418 0.45970 0.46099 Eigenvalues --- 0.46560 0.46824 0.47306 0.47534 0.47679 Eigenvalues --- 0.48107 0.49133 0.49751 0.50298 0.52312 Eigenvalues --- 0.52927 0.53329 0.55302 0.56564 0.60493 Eigenvalues --- 0.63495 0.66028 1.30380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.06578822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76854 0.23146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 -0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64605 0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 -0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 -0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 0.00000 -0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 -0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 -0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.555001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550564 2.613066 2 9 0 -3.555510 -0.924503 1.740369 3 9 0 -6.938733 -0.986764 -1.491344 4 8 0 -0.783482 0.306946 -1.221737 5 7 0 -2.203947 2.004663 0.784568 6 7 0 1.569244 -1.036891 0.238650 7 7 0 -1.994793 2.742642 -0.325206 8 7 0 -3.829925 3.466258 0.764819 9 7 0 8.696935 0.780165 -1.731248 10 6 0 -1.506684 -0.179439 -0.116627 11 6 0 -0.867546 -1.537787 0.291036 12 6 0 -1.387874 0.834093 1.047029 13 6 0 -2.976267 -0.397495 -0.489794 14 6 0 -0.783494 -2.491102 -0.903680 15 6 0 0.498766 -1.349438 0.899627 16 6 0 -3.934638 -0.764448 0.453127 17 6 0 -3.420278 -0.237461 -1.803048 18 6 0 2.669162 -0.932605 1.066608 19 6 0 -5.270055 -0.968572 0.152848 20 6 0 -4.752030 -0.433261 -2.158138 21 6 0 -3.306806 2.438549 1.412969 22 6 0 2.416284 -1.173654 2.389634 23 6 0 -5.651807 -0.795548 -1.168972 24 6 0 3.973954 -0.574160 0.479408 25 6 0 -2.993648 3.608029 -0.292536 26 6 0 5.158124 -0.666346 1.223102 27 6 0 4.034361 -0.132094 -0.848499 28 6 0 6.375393 -0.316875 0.660547 29 6 0 5.247182 0.218386 -1.422436 30 6 0 6.421057 0.127665 -0.666456 31 6 0 7.681726 0.489084 -1.256175 32 1 0 -1.519434 -1.969355 1.057729 33 1 0 -0.343566 1.144349 1.131963 34 1 0 -1.718985 0.407359 1.993653 35 1 0 -0.125215 -2.073249 -1.666066 36 1 0 -1.773568 -2.651009 -1.336581 37 1 0 -0.383517 -3.455325 -0.583065 38 1 0 -1.026598 1.241786 -1.341633 39 1 0 -2.695064 0.039498 -2.559111 40 1 0 -5.980302 -1.249147 0.920326 41 1 0 -5.093591 -0.310043 -3.178668 42 1 0 -3.674883 1.985478 2.323027 43 1 0 3.095588 -1.143320 3.228598 44 1 0 -3.115190 4.364812 -1.054114 45 1 0 5.135378 -1.024810 2.246397 46 1 0 3.117518 -0.064934 -1.422040 47 1 0 7.289584 -0.391413 1.238447 48 1 0 5.290860 0.562667 -2.449596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531219 4.239656 6.295513 0.000000 5 N 4.975505 3.364565 6.045379 2.987512 0.000000 6 N 2.561245 5.341432 8.682227 3.077978 4.877095 7 N 5.885783 4.488918 6.301657 2.864203 1.349057 8 N 7.045052 4.506194 5.880847 4.817518 2.186425 9 N 9.345238 12.848363 15.737017 9.505884 11.254241 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387172 3.818180 12 C 3.569797 2.876113 6.369528 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953232 4.138756 6.363596 2.816066 5.007971 15 C 1.744557 4.162280 7.820784 2.981267 4.309048 16 C 5.225259 1.351425 3.585384 3.725968 3.282243 17 C 6.219611 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261035 9.942721 4.323628 5.696866 19 C 6.536647 2.337056 2.342687 4.862691 4.317432 20 C 7.373750 4.107473 2.352159 4.144168 4.593007 21 C 5.820239 3.388092 5.775699 4.225231 1.341433 22 C 1.715280 6.012149 10.129820 5.047046 5.833049 23 C 7.480531 3.588225 1.340398 4.991880 4.852344 24 C 3.981055 7.642355 11.096885 5.128688 6.701486 25 C 7.009123 4.999224 6.173570 4.079878 2.086759 26 C 4.698480 8.732790 12.401807 6.498247 7.843895 27 C 4.972888 8.058306 11.025085 4.852182 6.793315 28 C 6.073749 10.007900 13.503531 7.428434 8.888757 29 C 6.290311 9.423211 12.245556 6.034652 7.973768 30 C 6.755956 10.316577 13.431544 7.228129 8.945350 31 C 8.189652 11.715501 14.696640 8.467236 10.207259 32 H 2.789401 2.388162 6.068942 3.304412 4.041781 33 H 3.266417 3.868707 7.410777 2.536666 2.078904 34 H 3.217476 2.282725 6.429195 3.350222 2.061178 35 H 4.400464 4.968937 6.901811 2.509197 5.191926 36 H 4.818618 3.952691 5.428867 3.121371 5.134178 37 H 3.891815 4.675997 7.063258 3.836998 5.915729 38 H 5.159587 4.537283 6.319983 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348243 3.909381 40 H 6.954116 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773605 5.423574 42 H 5.677797 2.970140 5.834070 4.872681 2.128586 43 H 2.451420 6.819077 11.090084 6.079139 6.630848 44 H 7.964973 5.998322 6.591662 4.683080 3.127525 45 H 4.424147 8.706185 12.639474 6.988163 8.073434 46 H 4.904786 7.434312 10.098651 3.923801 6.121302 47 H 6.774656 10.869783 14.500042 8.468448 9.801751 48 H 7.116454 9.900795 12.364543 6.202472 8.289228 6 7 8 9 10 6 N 0.000000 7 N 5.225435 0.000000 8 N 7.050265 2.253771 0.000000 9 N 7.614865 10.960900 13.052497 0.000000 10 C 3.212909 2.969901 4.411972 10.375051 0.000000 11 C 2.488290 4.469062 5.834435 10.046981 1.555570 12 C 3.591463 2.427744 3.601604 10.460645 1.547727 13 C 4.647702 3.294061 4.151069 11.797955 1.531821 14 C 2.992494 5.403142 6.895996 10.063030 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534463 16 C 5.514794 4.082704 4.243464 12.911776 2.561604 17 C 5.450041 3.618983 4.525404 12.160081 2.551318 18 C 1.380655 6.098939 7.853611 6.862625 4.405110 19 C 6.840179 4.972824 4.702786 14.201574 3.854647 20 C 6.787302 4.587848 4.959858 13.510340 3.842455 21 C 6.101932 2.198886 1.322852 12.519031 3.526183 22 C 2.315797 6.493483 7.948832 7.761807 4.760198 23 C 7.360926 5.157953 5.022130 14.445948 4.320771 24 C 2.460633 6.875647 8.792438 5.387740 5.527066 25 C 6.532796 1.321996 1.355529 12.113481 4.072704 26 C 3.739854 8.073579 9.903205 4.831538 6.815542 27 C 2.842068 6.699899 8.797609 4.832293 5.589370 28 C 4.878062 8.966179 10.884461 3.509093 7.921492 29 C 4.226364 7.747386 9.885678 3.508811 6.890436 30 C 5.071045 8.819359 10.875541 2.595989 7.952717 31 C 6.474993 9.978990 12.060932 1.158047 9.282907 32 H 3.328710 4.933699 5.913548 10.941318 2.140811 33 H 3.035566 2.721108 4.204849 9.490061 2.159684 34 H 3.997293 3.302533 3.914456 11.068210 2.200611 35 H 2.751940 5.337230 7.093674 9.272354 2.809934 36 H 4.032508 5.492112 6.787153 11.025432 2.769147 37 H 3.215169 6.409172 7.848747 10.085252 3.494352 38 H 3.798429 2.055016 4.152596 9.742278 1.936750 39 H 5.212524 3.575988 4.907046 11.446030 2.725052 40 H 7.583230 5.776678 5.184915 15.052250 4.715167 41 H 7.523280 5.202276 5.604319 13.909069 4.717950 42 H 6.401579 3.226319 2.155171 13.074854 3.916614 43 H 3.358696 7.324083 8.676471 7.724956 5.770659 44 H 7.265917 2.101911 2.150991 12.362625 4.910844 45 H 4.092493 8.464406 10.136144 5.635981 7.100389 46 H 2.469766 5.934750 8.094358 5.651522 4.806294 47 H 5.842818 9.923053 11.779195 3.488885 8.902556 48 H 4.861654 7.895952 10.097130 3.487790 7.224962 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494068 17 C 3.548588 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425059 5.880442 4.269868 2.216360 19 C 4.441305 4.372698 2.449608 4.854233 5.829411 20 C 4.723097 4.816308 2.436798 4.643022 6.144930 21 C 4.797914 2.527942 3.431168 6.002952 5.393955 22 C 3.914108 4.506135 6.162234 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161953 6.512714 24 C 4.940059 5.572663 7.019697 5.312336 3.585327 25 C 5.598240 3.473855 4.010416 6.515956 6.180185 26 C 6.159290 6.718066 8.317128 6.569304 4.720261 27 C 5.225247 5.824704 7.024814 5.364670 4.127748 28 C 7.354409 7.857634 9.422491 7.643541 5.971440 29 C 6.588628 7.106428 8.299051 6.631702 5.513393 30 C 7.537523 8.025863 9.413645 7.669404 6.301427 31 C 8.921441 9.363836 10.722228 8.981408 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897595 4.203660 3.033422 35 H 2.160560 4.172269 3.510023 1.090488 2.737889 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766345 3.750256 39 H 3.735103 3.917189 2.133568 3.577498 4.908418 40 H 5.159418 5.044436 3.426072 5.645907 6.479877 41 H 5.604076 5.735669 3.423559 5.339432 6.999092 42 H 4.942016 2.860816 3.752144 6.229890 5.528750 43 H 4.948869 5.363845 7.158919 5.825762 3.494291 44 H 6.457709 4.456949 4.797637 7.243134 7.037786 45 H 6.334167 6.888165 8.583650 6.863384 4.839147 46 H 4.580902 5.215660 6.173646 4.623081 3.727996 47 H 8.291594 8.765660 10.410311 8.612316 6.866427 48 H 7.060378 7.543577 8.550329 6.972312 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767527 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402155 4.185293 6.869996 4.129253 4.805077 22 C 6.652197 7.247102 1.368375 8.007813 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910925 7.745814 1.475049 9.258180 9.116978 25 C 4.534317 4.153487 7.384582 5.130855 4.785854 26 C 9.125832 9.106619 2.508050 10.487311 10.473693 27 C 8.099324 7.516243 2.484396 9.395453 8.888561 28 C 10.321826 10.101028 3.778910 11.674713 11.479463 29 C 9.422819 8.687780 3.763815 10.700591 10.047394 30 C 10.454174 9.913477 4.266662 11.770942 11.286169 31 C 11.808174 11.139184 5.704587 13.109490 12.500501 32 H 2.765964 3.846649 4.315005 3.985917 4.811555 33 H 4.123121 4.471000 3.659855 5.449165 5.722601 34 H 2.942018 4.210123 4.680892 4.229875 5.209930 35 H 4.551444 3.774429 4.071501 5.567596 4.933468 36 H 3.381182 2.958794 5.335361 4.156250 3.803235 37 H 4.574383 4.589654 4.290033 5.532066 5.540544 38 H 3.962680 2.851452 4.917951 5.012592 4.165489 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335579 4.693696 7.095118 3.997582 5.204938 43 H 7.567752 8.282183 2.213694 8.914861 9.544957 44 H 5.408565 4.672783 8.125196 5.877515 5.188411 45 H 9.249259 9.498272 2.735439 10.614101 10.840234 46 H 7.330653 6.551160 2.673433 8.581853 7.912476 47 H 11.257844 11.134430 4.655182 12.619674 12.511555 48 H 9.762011 8.771667 4.633878 10.984094 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837810 0.000000 23 C 4.756557 8.826139 0.000000 24 C 7.934571 2.536670 9.768390 0.000000 25 C 2.091530 7.702330 5.217801 8.162970 0.000000 26 C 9.018396 3.022556 11.072187 1.401369 9.328388 27 C 8.100320 3.766766 9.714151 1.400860 7.980634 28 C 10.094725 4.404357 12.174966 2.421965 10.202557 29 C 9.281129 4.948094 10.948984 2.422034 8.982073 30 C 10.212517 5.203012 12.118535 2.791751 10.044372 31 C 11.474867 6.616759 13.395558 4.229693 11.163334 32 H 4.769750 4.230483 4.838649 5.697222 5.924840 33 H 3.245722 3.817282 6.102043 4.692556 3.888682 34 H 2.642746 4.444868 5.188089 5.972091 4.134697 35 H 6.321336 4.870030 5.694105 4.863488 6.510868 36 H 5.984518 5.798458 4.302507 6.375354 6.461748 37 H 6.875138 4.677804 5.930647 5.330808 7.535792 38 H 3.770864 5.622289 5.056985 5.623111 3.250999 39 H 4.680501 7.217180 3.372257 7.354249 4.238033 40 H 4.581417 8.524506 2.163060 9.986853 5.829520 41 H 5.641852 9.388825 2.141541 9.781189 5.300077 42 H 1.081185 6.861986 4.882253 8.273777 3.152447 43 H 7.557575 1.079923 9.796759 2.941685 8.488374 44 H 3.135873 8.551678 5.751255 8.775026 1.080506 45 H 9.162965 2.726929 11.317273 2.161999 9.694866 46 H 7.454974 4.031111 8.803346 2.146696 7.218919 47 H 10.969167 5.068155 13.169609 3.406309 11.139314 48 H 9.610317 5.890344 11.100752 3.406712 9.086265 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805510 6.152550 8.075688 7.531568 8.391764 33 H 5.792712 4.971698 6.892156 6.216013 7.073053 34 H 7.002944 6.439708 8.235329 7.760983 8.568238 35 H 6.183877 4.662464 7.124317 5.845819 6.978318 36 H 7.651093 6.349425 8.708747 7.584967 8.678823 37 H 6.461457 5.534615 7.555085 6.775357 7.690708 38 H 6.962012 5.267261 7.824808 6.357216 7.560734 39 H 8.745051 6.945560 9.631531 8.025167 9.310939 40 H 11.157771 10.230837 12.393539 11.562810 12.578044 41 H 11.162446 9.422360 12.094512 10.502151 11.793639 42 H 9.287842 8.600880 10.443788 9.836379 10.691888 43 H 2.916088 4.304253 4.246766 5.302425 5.276892 44 H 9.947159 8.448699 10.720514 9.341187 10.442399 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398683 3.329164 0.000000 34 H 9.946931 2.562136 1.782539 0.000000 35 H 8.226900 3.061650 4.269611 4.699687 0.000000 36 H 9.963394 2.502391 4.747985 4.521842 1.777480 37 H 9.003309 2.488096 4.909167 4.831488 1.774752 38 H 8.741211 4.038719 2.568015 3.507107 3.450682 39 H 10.467929 4.301061 4.513786 4.670729 3.444612 40 H 13.943084 4.520721 6.127512 4.696260 6.453728 41 H 12.943852 5.785756 6.577198 6.217358 5.484671 42 H 12.000935 4.678423 3.636455 2.534656 6.707180 43 H 6.618957 5.166569 4.632180 5.206708 5.932628 44 H 11.473250 6.864982 4.778306 5.186492 7.124820 45 H 4.587350 6.825805 5.997169 7.006945 6.639310 46 H 4.600700 5.592620 4.468154 5.939847 3.822067 47 H 2.674358 8.951054 7.786841 9.075390 8.139043 48 H 2.673183 8.067997 6.701692 8.300874 6.074195 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801232 0.000000 39 H 3.095572 4.632688 2.389880 0.000000 40 H 4.975485 6.200919 5.988354 4.955792 0.000000 41 H 4.460489 6.230148 4.724755 2.501792 4.297665 42 H 6.205219 6.991480 4.582163 5.346228 4.212520 43 H 6.842709 5.654937 6.600617 8.272139 9.365420 44 H 7.148530 8.296894 3.768046 4.598897 6.604833 45 H 7.950836 6.661191 7.482069 9.248864 11.196746 46 H 5.533336 4.945288 4.345996 5.923677 9.468863 47 H 9.689029 8.460612 8.859065 10.691134 13.301383 48 H 7.840450 7.199080 6.449733 8.003792 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127871 0.000000 43 H 10.431206 7.513235 0.000000 44 H 5.502915 4.168881 9.341032 0.000000 45 H 11.600605 9.310660 2.267047 10.392942 0.000000 46 H 8.400484 8.022869 4.774079 7.655368 4.295411 47 H 13.147645 11.271445 4.702730 11.667769 2.461252 48 H 10.446530 10.256065 6.322301 9.330881 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610259405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3138. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3138. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 2 cycles NFock= 2 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 0.000000707 -0.000003135 -0.000001963 2 9 0.000000498 -0.000002411 -0.000000129 3 9 -0.000000246 0.000001282 0.000000641 4 8 -0.000000323 0.000001341 0.000000653 5 7 0.000000186 -0.000001246 0.000003146 6 7 0.000000273 -0.000000178 -0.000001503 7 7 -0.000000235 0.000000363 0.000003844 8 7 0.000000015 -0.000001321 0.000005134 9 7 -0.000000467 0.000002744 -0.000001128 10 6 0.000000091 0.000000021 0.000000276 11 6 0.000000222 -0.000000487 -0.000001558 12 6 0.000000215 -0.000001443 0.000001467 13 6 0.000000003 0.000000384 0.000000355 14 6 -0.000000040 0.000001026 -0.000002757 15 6 0.000000230 -0.000001083 -0.000001630 16 6 0.000000038 -0.000000933 0.000000304 17 6 -0.000000532 0.000001942 0.000000515 18 6 0.000000359 -0.000001057 -0.000001753 19 6 0.000000093 -0.000000598 0.000000176 20 6 -0.000000559 0.000002237 0.000000823 21 6 -0.000000058 -0.000001847 0.000003897 22 6 0.000000744 -0.000002785 -0.000002032 23 6 -0.000000203 0.000000993 0.000000500 24 6 0.000000098 -0.000000308 -0.000001591 25 6 -0.000000475 0.000000123 0.000005457 26 6 0.000000246 -0.000001092 -0.000002032 27 6 -0.000000211 0.000001247 -0.000000944 28 6 0.000000198 -0.000000355 -0.000001734 29 6 -0.000000486 0.000002079 -0.000001003 30 6 -0.000000204 0.000001266 -0.000001332 31 6 -0.000000266 0.000002126 -0.000001239 32 1 0.000000402 -0.000001436 -0.000001926 33 1 0.000000210 -0.000001424 0.000001592 34 1 0.000000444 -0.000002600 0.000001053 35 1 -0.000000256 0.000002013 -0.000002402 36 1 -0.000000151 0.000001479 -0.000002698 37 1 0.000000111 0.000000669 -0.000004019 38 1 -0.000000452 0.000001577 0.000001894 39 1 -0.000000607 0.000002912 0.000000831 40 1 0.000000335 -0.000001597 0.000000068 41 1 -0.000000752 0.000003480 0.000001014 42 1 0.000000425 -0.000003184 0.000003475 43 1 0.000000888 -0.000003754 -0.000002057 44 1 -0.000000566 0.000000996 0.000006234 45 1 0.000000648 -0.000002353 -0.000002421 46 1 -0.000000317 0.000001933 -0.000000762 47 1 0.000000353 -0.000000955 -0.000002189 48 1 -0.000000627 0.000003350 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001708 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 0.000000053 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= 5.00D-12 DEPred=-2.56D-12 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00042 0.00274 0.00358 0.00459 0.00593 Eigenvalues --- 0.00871 0.00965 0.01346 0.01499 0.01520 Eigenvalues --- 0.01606 0.01835 0.01954 0.02090 0.02107 Eigenvalues --- 0.02148 0.02154 0.02186 0.02191 0.02198 Eigenvalues --- 0.02203 0.02209 0.02217 0.02239 0.02267 Eigenvalues --- 0.02273 0.02281 0.02286 0.02309 0.02495 Eigenvalues --- 0.02508 0.02707 0.02756 0.02883 0.04066 Eigenvalues --- 0.04893 0.05203 0.05376 0.05639 0.05707 Eigenvalues --- 0.05749 0.05828 0.06742 0.07153 0.07361 Eigenvalues --- 0.07869 0.08478 0.08877 0.09248 0.12401 Eigenvalues --- 0.14226 0.15081 0.15425 0.15975 0.15994 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16023 Eigenvalues --- 0.16038 0.16048 0.16098 0.16303 0.17308 Eigenvalues --- 0.17798 0.20035 0.20506 0.21197 0.22060 Eigenvalues --- 0.22475 0.22759 0.23083 0.23748 0.24111 Eigenvalues --- 0.24252 0.24632 0.24925 0.25001 0.25166 Eigenvalues --- 0.25497 0.25984 0.26450 0.27009 0.28013 Eigenvalues --- 0.28627 0.29119 0.30155 0.31461 0.31761 Eigenvalues --- 0.32645 0.33821 0.34120 0.34294 0.34563 Eigenvalues --- 0.34576 0.34692 0.34950 0.35101 0.35255 Eigenvalues --- 0.35471 0.35487 0.35560 0.35629 0.35676 Eigenvalues --- 0.35707 0.35824 0.35951 0.36267 0.36605 Eigenvalues --- 0.37340 0.40227 0.41335 0.42175 0.42637 Eigenvalues --- 0.43040 0.43539 0.44477 0.46041 0.46134 Eigenvalues --- 0.46608 0.46785 0.47318 0.47550 0.47656 Eigenvalues --- 0.48159 0.49390 0.49996 0.50468 0.52366 Eigenvalues --- 0.52934 0.53370 0.55306 0.56540 0.60547 Eigenvalues --- 0.63588 0.66118 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-6.46546042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29525 0.70475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 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 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.445668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550561 2.613067 2 9 0 -3.555511 -0.924505 1.740369 3 9 0 -6.938731 -0.986765 -1.491349 4 8 0 -0.783481 0.306949 -1.221734 5 7 0 -2.203949 2.004664 0.784571 6 7 0 1.569245 -1.036890 0.238650 7 7 0 -1.994794 2.742644 -0.325201 8 7 0 -3.829932 3.466253 0.764818 9 7 0 8.696936 0.780158 -1.731252 10 6 0 -1.506684 -0.179437 -0.116625 11 6 0 -0.867545 -1.537785 0.291037 12 6 0 -1.387876 0.834093 1.047032 13 6 0 -2.976267 -0.397494 -0.489793 14 6 0 -0.783493 -2.491099 -0.903679 15 6 0 0.498767 -1.349436 0.899628 16 6 0 -3.934638 -0.764448 0.453126 17 6 0 -3.420276 -0.237459 -1.803048 18 6 0 2.669163 -0.932604 1.066608 19 6 0 -5.270054 -0.968573 0.152845 20 6 0 -4.752027 -0.433259 -2.158139 21 6 0 -3.306813 2.438545 1.412968 22 6 0 2.416285 -1.173652 2.389635 23 6 0 -5.651805 -0.795548 -1.168975 24 6 0 3.973955 -0.574160 0.479408 25 6 0 -2.993651 3.608029 -0.292533 26 6 0 5.158125 -0.666343 1.223102 27 6 0 4.034362 -0.132099 -0.848501 28 6 0 6.375394 -0.316874 0.660546 29 6 0 5.247183 0.218379 -1.422439 30 6 0 6.421058 0.127662 -0.666459 31 6 0 7.681727 0.489079 -1.256179 32 1 0 -1.519433 -1.969354 1.057730 33 1 0 -0.343568 1.144351 1.131967 34 1 0 -1.718988 0.407359 1.993656 35 1 0 -0.125215 -2.073246 -1.666065 36 1 0 -1.773567 -2.651007 -1.336580 37 1 0 -0.383516 -3.455322 -0.583065 38 1 0 -1.026598 1.241789 -1.341628 39 1 0 -2.695062 0.039502 -2.559110 40 1 0 -5.980302 -1.249150 0.920323 41 1 0 -5.093588 -0.310041 -3.178670 42 1 0 -3.674892 1.985471 2.323024 43 1 0 3.095590 -1.143318 3.228598 44 1 0 -3.115192 4.364813 -1.054110 45 1 0 5.135378 -1.024802 2.246399 46 1 0 3.117519 -0.064941 -1.422043 47 1 0 7.289585 -0.391409 1.238447 48 1 0 5.290861 0.562657 -2.449600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445129 0.000000 3 F 8.740847 4.679107 0.000000 4 O 4.531218 4.239656 6.295513 0.000000 5 N 4.975504 3.364565 6.045379 2.987512 0.000000 6 N 2.561245 5.341434 8.682227 3.077977 4.877097 7 N 5.885781 4.488920 6.301659 2.864204 1.349057 8 N 7.045053 4.506191 5.880840 4.817516 2.186425 9 N 9.345238 12.848365 15.737015 9.505885 11.254248 10 C 3.802577 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387172 3.818180 12 C 3.569797 2.876113 6.369528 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953232 4.138755 6.363594 2.816067 5.007971 15 C 1.744557 4.162281 7.820784 2.981266 4.309048 16 C 5.225261 1.351425 3.585384 3.725969 3.282243 17 C 6.219612 3.611942 3.610836 2.754450 3.633502 18 C 2.535012 6.261037 9.942721 4.323627 5.696868 19 C 6.536649 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352158 4.144168 4.593007 21 C 5.820240 3.388089 5.775693 4.225229 1.341433 22 C 1.715280 6.012152 10.129821 5.047045 5.833051 23 C 7.480532 3.588225 1.340398 4.991880 4.852344 24 C 3.981055 7.642358 11.096884 5.128687 6.701489 25 C 7.009122 4.999224 6.173568 4.079877 2.086759 26 C 4.698480 8.732793 12.401807 6.498246 7.843897 27 C 4.972888 8.058309 11.025084 4.852183 6.793321 28 C 6.073749 10.007903 13.503530 7.428433 8.888760 29 C 6.290311 9.423214 12.245555 6.034653 7.973775 30 C 6.755956 10.316579 13.431543 7.228129 8.945355 31 C 8.189652 11.715504 14.696639 8.467237 10.207265 32 H 2.789401 2.388162 6.068943 3.304412 4.041781 33 H 3.266415 3.868707 7.410777 2.536666 2.078904 34 H 3.217476 2.282725 6.429195 3.350222 2.061178 35 H 4.400464 4.968936 6.901809 2.509197 5.191926 36 H 4.818618 3.952689 5.428865 3.121372 5.134178 37 H 3.891816 4.675996 7.063257 3.836998 5.915729 38 H 5.159585 4.537283 6.319983 0.973348 2.547324 39 H 6.418936 4.489454 4.494670 2.348243 3.909380 40 H 6.954118 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423573 42 H 5.677799 2.970134 5.834061 4.872679 2.128586 43 H 2.451420 6.819080 11.090085 6.079138 6.630850 44 H 7.964971 5.998322 6.591662 4.683079 3.127525 45 H 4.424147 8.706187 12.639474 6.988161 8.073434 46 H 4.904786 7.434315 10.098650 3.923803 6.121310 47 H 6.774656 10.869785 14.500041 8.468447 9.801753 48 H 7.116454 9.900798 12.364541 6.202473 8.289236 6 7 8 9 10 6 N 0.000000 7 N 5.225436 0.000000 8 N 7.050267 2.253771 0.000000 9 N 7.614864 10.960904 13.052506 0.000000 10 C 3.212909 2.969902 4.411970 10.375052 0.000000 11 C 2.488290 4.469062 5.834433 10.046980 1.555570 12 C 3.591465 2.427744 3.601604 10.460650 1.547727 13 C 4.647702 3.294063 4.151065 11.797955 1.531821 14 C 2.992493 5.403144 6.895993 10.063028 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534462 16 C 5.514794 4.082706 4.243459 12.911777 2.561604 17 C 5.450041 3.618985 4.525399 12.160079 2.551318 18 C 1.380655 6.098940 7.853614 6.862625 4.405110 19 C 6.840179 4.972826 4.702781 14.201574 3.854647 20 C 6.787301 4.587850 4.959852 13.510338 3.842455 21 C 6.101935 2.198886 1.322851 12.519040 3.526181 22 C 2.315796 6.493483 7.948835 7.761808 4.760198 23 C 7.360925 5.157955 5.022124 14.445947 4.320771 24 C 2.460633 6.875649 8.792443 5.387740 5.527067 25 C 6.532798 1.321996 1.355529 12.113488 4.072704 26 C 3.739854 8.073579 9.903209 4.831538 6.815543 27 C 2.842068 6.699904 8.797617 4.832293 5.589372 28 C 4.878062 8.966180 10.884466 3.509093 7.921492 29 C 4.226363 7.747391 9.885687 3.508811 6.890437 30 C 5.071044 8.819362 10.875548 2.595989 7.952718 31 C 6.474992 9.978994 12.060941 1.158047 9.282908 32 H 3.328710 4.933700 5.913546 10.941318 2.140811 33 H 3.035569 2.721107 4.204850 9.490067 2.159684 34 H 3.997296 3.302533 3.914456 11.068215 2.200611 35 H 2.751939 5.337231 7.093671 9.272352 2.809934 36 H 4.032508 5.492113 6.787148 11.025430 2.769147 37 H 3.215168 6.409173 7.848744 10.085248 3.494352 38 H 3.798429 2.055017 4.152594 9.742280 1.936750 39 H 5.212523 3.575990 4.907041 11.446027 2.725052 40 H 7.583231 5.776679 5.184910 15.052251 4.715167 41 H 7.523279 5.202278 5.604312 13.909066 4.717950 42 H 6.401582 3.226319 2.155171 13.074864 3.916611 43 H 3.358696 7.324083 8.676475 7.724957 5.770659 44 H 7.265918 2.101911 2.150991 12.362631 4.910843 45 H 4.092494 8.464404 10.136146 5.635981 7.100388 46 H 2.469765 5.934757 8.094367 5.651521 4.806296 47 H 5.842819 9.923053 11.779200 3.488885 8.902556 48 H 4.861653 7.895960 10.097140 3.487790 7.224964 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840829 4.494069 17 C 3.548588 3.660852 1.395491 3.583348 4.888747 18 C 3.670975 4.425061 5.880442 4.269868 2.216360 19 C 4.441305 4.372698 2.449608 4.854232 5.829412 20 C 4.723097 4.816308 2.436798 4.643021 6.144930 21 C 4.797912 2.527943 3.431163 6.002949 5.393955 22 C 3.914108 4.506136 6.162235 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161951 6.512714 24 C 4.940059 5.572666 7.019697 5.312334 3.585327 25 C 5.598240 3.473855 4.010415 6.515955 6.180185 26 C 6.159290 6.718068 8.317128 6.569304 4.720261 27 C 5.225246 5.824710 7.024815 5.364667 4.127748 28 C 7.354409 7.857637 9.422491 7.643541 5.971440 29 C 6.588627 7.106434 8.299051 6.631699 5.513392 30 C 7.537522 8.025867 9.413645 7.669402 6.301427 31 C 8.921440 9.363840 10.722228 8.981406 7.721564 32 H 1.095001 2.806552 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189736 2.642439 34 H 2.721663 1.089878 2.897595 4.203660 3.033424 35 H 2.160560 4.172269 3.510022 1.090488 2.737889 36 H 2.170087 4.239846 2.691069 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722418 38 H 3.227527 2.449987 2.685905 3.766345 3.750256 39 H 3.735103 3.917189 2.133568 3.577498 4.908417 40 H 5.159418 5.044436 3.426072 5.645905 6.479878 41 H 5.604076 5.735669 3.423559 5.339431 6.999092 42 H 4.942014 2.860816 3.752138 6.229886 5.528751 43 H 4.948869 5.363846 7.158919 5.825762 3.494291 44 H 6.457708 4.456949 4.797637 7.243133 7.037785 45 H 6.334167 6.888165 8.583650 6.863385 4.839147 46 H 4.580901 5.215667 6.173646 4.623077 3.727995 47 H 8.291594 8.765662 10.410310 8.612316 6.866428 48 H 7.060377 7.543583 8.550330 6.972308 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767527 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402151 4.185288 6.870000 4.129247 4.805071 22 C 6.652198 7.247102 1.368375 8.007815 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910926 7.745814 1.475049 9.258181 9.116977 25 C 4.534316 4.153486 7.384583 5.130854 4.785852 26 C 9.125833 9.106618 2.508050 10.487312 10.473692 27 C 8.099325 7.516242 2.484395 9.395454 8.888560 28 C 10.321827 10.101027 3.778910 11.674714 11.479462 29 C 9.422820 8.687779 3.763815 10.700592 10.047393 30 C 10.454175 9.913476 4.266661 11.770943 11.286168 31 C 11.808175 11.139182 5.704587 13.109490 12.500499 32 H 2.765965 3.846650 4.315005 3.985918 4.811556 33 H 4.123121 4.471000 3.659858 5.449165 5.722601 34 H 2.942018 4.210123 4.680895 4.229876 5.209930 35 H 4.551442 3.774428 4.071500 5.567594 4.933466 36 H 3.381181 2.958793 5.335361 4.156248 3.803234 37 H 4.574382 4.589653 4.290032 5.532065 5.540543 38 H 3.962680 2.851452 4.917950 5.012592 4.165490 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656491 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335572 4.693689 7.095123 3.997574 5.204930 43 H 7.567753 8.282182 2.213694 8.914863 9.544957 44 H 5.408564 4.672782 8.125197 5.877515 5.188411 45 H 9.249260 9.498271 2.735439 10.614102 10.840234 46 H 7.330655 6.551160 2.673433 8.581854 7.912475 47 H 11.257845 11.134429 4.655182 12.619675 12.511554 48 H 9.762012 8.771666 4.633878 10.984094 10.096356 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756551 8.826140 0.000000 24 C 7.934577 2.536670 9.768390 0.000000 25 C 2.091530 7.702331 5.217799 8.162973 0.000000 26 C 9.018400 3.022556 11.072186 1.401369 9.328390 27 C 8.100327 3.766767 9.714150 1.400860 7.980641 28 C 10.094731 4.404357 12.174966 2.421965 10.202560 29 C 9.281137 4.948094 10.948984 2.422034 8.982080 30 C 10.212525 5.203012 12.118534 2.791751 10.044378 31 C 11.474875 6.616759 13.395557 4.229693 11.163340 32 H 4.769748 4.230483 4.838650 5.697222 5.924840 33 H 3.245723 3.817283 6.102043 4.692560 3.888682 34 H 2.642746 4.444870 5.188089 5.972095 4.134697 35 H 6.321334 4.870030 5.694103 4.863487 6.510867 36 H 5.984513 5.798458 4.302505 6.375353 6.461747 37 H 6.875135 4.677804 5.930646 5.330807 7.535791 38 H 3.770863 5.622288 5.056985 5.623111 3.250998 39 H 4.680497 7.217179 3.372257 7.354248 4.238031 40 H 4.581412 8.524509 2.163060 9.986854 5.829519 41 H 5.641846 9.388825 2.141541 9.781188 5.300075 42 H 1.081185 6.861991 4.882245 8.273783 3.152447 43 H 7.557580 1.079923 9.796760 2.941685 8.488375 44 H 3.135873 8.551678 5.751254 8.775029 1.080506 45 H 9.162967 2.726929 11.317273 2.161999 9.694865 46 H 7.454983 4.031111 8.803345 2.146696 7.218927 47 H 10.969172 5.068155 13.169609 3.406309 11.139315 48 H 9.610327 5.890344 11.100751 3.406712 9.086274 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805510 6.152550 8.075688 7.531567 8.391764 33 H 5.792714 4.971705 6.892160 6.216020 7.073058 34 H 7.002947 6.439713 8.235333 7.760989 8.568243 35 H 6.183877 4.662461 7.124316 5.845815 6.978316 36 H 7.651093 6.349422 8.708746 7.584964 8.678822 37 H 6.461457 5.534611 7.555084 6.775352 7.690705 38 H 6.962011 5.267263 7.824808 6.357218 7.560735 39 H 8.745049 6.945558 9.631530 8.025165 9.310937 40 H 11.157773 10.230838 12.393540 11.562811 12.578045 41 H 11.162444 9.422358 12.094510 10.502149 11.793637 42 H 9.287848 8.600888 10.443796 9.836388 10.691897 43 H 2.916088 4.304253 4.246765 5.302425 5.276893 44 H 9.947160 8.448705 10.720515 9.341193 10.442403 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398689 3.329163 0.000000 34 H 9.946936 2.562136 1.782539 0.000000 35 H 8.226898 3.061650 4.269612 4.699688 0.000000 36 H 9.963392 2.502391 4.747986 4.521842 1.777480 37 H 9.003306 2.488096 4.909167 4.831488 1.774752 38 H 8.741212 4.038719 2.568014 3.507107 3.450682 39 H 10.467927 4.301062 4.513786 4.670729 3.444611 40 H 13.943085 4.520722 6.127513 4.696261 6.453726 41 H 12.943849 5.785757 6.577198 6.217358 5.484669 42 H 12.000944 4.678419 3.636457 2.534656 6.707177 43 H 6.618957 5.166569 4.632180 5.206710 5.932628 44 H 11.473256 6.864982 4.778305 5.186492 7.124819 45 H 4.587350 6.825806 5.997169 7.006946 6.639311 46 H 4.600700 5.592619 4.468163 5.939854 3.822062 47 H 2.674358 8.951054 7.786843 9.075393 8.139043 48 H 2.673183 8.067996 6.701700 8.300881 6.074191 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963818 4.801232 0.000000 39 H 3.095573 4.632688 2.389881 0.000000 40 H 4.975483 6.200918 5.988354 4.955792 0.000000 41 H 4.460488 6.230148 4.724755 2.501792 4.297665 42 H 6.205213 6.991476 4.582161 5.346222 4.212512 43 H 6.842709 5.654937 6.600616 8.272138 9.365423 44 H 7.148529 8.296894 3.768045 4.598896 6.604833 45 H 7.950837 6.661192 7.482067 9.248862 11.196748 46 H 5.533333 4.945282 4.346000 5.923675 9.468864 47 H 9.689029 8.460611 8.859064 10.691132 13.301384 48 H 7.840447 7.199074 6.449737 8.003790 11.902863 41 42 43 44 45 41 H 0.000000 42 H 6.127863 0.000000 43 H 10.431206 7.513242 0.000000 44 H 5.502914 4.168881 9.341033 0.000000 45 H 11.600604 9.310665 2.267046 10.392940 0.000000 46 H 8.400482 8.022878 4.774080 7.655376 4.295411 47 H 13.147643 11.271452 4.702730 11.667769 2.461252 48 H 10.446527 10.256075 6.322302 9.330890 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610256052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 -0.000003147 -0.000001984 2 9 0.000000486 -0.000002407 -0.000000165 3 9 -0.000000333 0.000001279 0.000000624 4 8 -0.000000356 0.000001406 0.000000683 5 7 -0.000000039 -0.000001107 0.000003084 6 7 0.000000092 -0.000000235 -0.000001598 7 7 -0.000000318 0.000000128 0.000003958 8 7 -0.000000087 -0.000001201 0.000005340 9 7 -0.000000473 0.000002766 -0.000001107 10 6 -0.000000020 -0.000000002 0.000000295 11 6 0.000000172 -0.000000444 -0.000001564 12 6 0.000000186 -0.000001381 0.000001460 13 6 -0.000000151 0.000000337 0.000000335 14 6 -0.000000042 0.000001021 -0.000002765 15 6 0.000000328 -0.000001069 -0.000001666 16 6 0.000000230 -0.000000864 0.000000126 17 6 -0.000000395 0.000001925 0.000000736 18 6 0.000000275 -0.000001118 -0.000001691 19 6 0.000000113 -0.000000603 0.000000242 20 6 -0.000000491 0.000002266 0.000000750 21 6 0.000000276 -0.000002052 0.000003944 22 6 0.000000688 -0.000002779 -0.000001850 23 6 -0.000000228 0.000000974 0.000000554 24 6 0.000000182 -0.000000309 -0.000001588 25 6 -0.000000326 0.000000124 0.000005250 26 6 0.000000414 -0.000001149 -0.000001971 27 6 -0.000000204 0.000001346 -0.000001103 28 6 0.000000202 -0.000000324 -0.000001962 29 6 -0.000000261 0.000002128 -0.000000884 30 6 -0.000000113 0.000001300 -0.000001366 31 6 -0.000000518 0.000002037 -0.000001141 32 1 0.000000429 -0.000001435 -0.000001939 33 1 0.000000186 -0.000001427 0.000001604 34 1 0.000000467 -0.000002583 0.000001010 35 1 -0.000000265 0.000002001 -0.000002392 36 1 -0.000000121 0.000001479 -0.000002686 37 1 0.000000117 0.000000661 -0.000004024 38 1 -0.000000410 0.000001542 0.000001870 39 1 -0.000000642 0.000002896 0.000000834 40 1 0.000000319 -0.000001598 0.000000072 41 1 -0.000000778 0.000003480 0.000000986 42 1 0.000000431 -0.000003118 0.000003434 43 1 0.000000888 -0.000003732 -0.000002068 44 1 -0.000000598 0.000001045 0.000006199 45 1 0.000000627 -0.000002392 -0.000002431 46 1 -0.000000370 0.000001956 -0.000000750 47 1 0.000000317 -0.000000993 -0.000002192 48 1 -0.000000668 0.000003372 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000029 Search for a local minimum. Step number 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= 5.91D-12 DEPred=-5.45D-12 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00074 0.00264 0.00367 0.00477 0.00573 Eigenvalues --- 0.00871 0.00951 0.01281 0.01488 0.01502 Eigenvalues --- 0.01603 0.01835 0.01941 0.02090 0.02107 Eigenvalues --- 0.02148 0.02154 0.02185 0.02190 0.02197 Eigenvalues --- 0.02202 0.02209 0.02217 0.02238 0.02260 Eigenvalues --- 0.02273 0.02280 0.02285 0.02309 0.02479 Eigenvalues --- 0.02504 0.02687 0.02746 0.02872 0.04074 Eigenvalues --- 0.04887 0.05160 0.05369 0.05638 0.05701 Eigenvalues --- 0.05741 0.05831 0.06718 0.07029 0.07096 Eigenvalues --- 0.07814 0.08420 0.08818 0.09235 0.12198 Eigenvalues --- 0.13893 0.14956 0.15297 0.15964 0.15995 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16018 Eigenvalues --- 0.16031 0.16043 0.16098 0.16295 0.17282 Eigenvalues --- 0.17627 0.19683 0.20540 0.21117 0.22055 Eigenvalues --- 0.22452 0.22759 0.23061 0.23734 0.24084 Eigenvalues --- 0.24240 0.24615 0.24924 0.24998 0.25130 Eigenvalues --- 0.25466 0.25974 0.26438 0.26926 0.27958 Eigenvalues --- 0.28454 0.29128 0.30131 0.31390 0.31677 Eigenvalues --- 0.32579 0.33786 0.34105 0.34250 0.34551 Eigenvalues --- 0.34574 0.34664 0.34940 0.35028 0.35188 Eigenvalues --- 0.35466 0.35486 0.35520 0.35622 0.35666 Eigenvalues --- 0.35701 0.35818 0.35942 0.36264 0.36566 Eigenvalues --- 0.37246 0.40030 0.40925 0.42139 0.42522 Eigenvalues --- 0.42971 0.43548 0.44389 0.45969 0.46120 Eigenvalues --- 0.46542 0.46821 0.47280 0.47524 0.47676 Eigenvalues --- 0.48149 0.49240 0.49785 0.50278 0.52366 Eigenvalues --- 0.52928 0.53323 0.55295 0.56551 0.60451 Eigenvalues --- 0.63484 0.66083 1.30267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.71299799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73343 0.26657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 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2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 -0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 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1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 -0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 -0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 -0.00000 0.00000 0.00000 2.09232 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 -0.00000 -0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 0.00000 0.00000 2.04214 A49 2.11465 0.00000 -0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 0.00000 -0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 0.00000 -0.00000 -0.00000 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0.00000 -0.00406 D25 3.13231 -0.00000 0.00000 0.00000 0.00000 3.13231 D26 0.01601 0.00000 -0.00000 -0.00000 -0.00000 0.01601 D27 -3.13318 -0.00000 0.00000 0.00000 0.00000 -3.13318 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 -0.92888 0.00000 0.00000 0.00000 0.00000 -0.92888 D31 1.22446 0.00000 0.00000 0.00000 0.00000 1.22447 D32 -3.00921 0.00000 0.00000 0.00000 0.00000 -3.00921 D33 -2.99497 0.00000 0.00000 0.00000 0.00000 -2.99496 D34 -0.84162 0.00000 0.00000 0.00000 0.00000 -0.84162 D35 1.20789 0.00000 0.00000 0.00000 0.00000 1.20789 D36 1.16506 0.00000 0.00000 0.00000 0.00000 1.16506 D37 -2.96478 0.00000 0.00000 0.00000 0.00000 -2.96478 D38 -0.91527 0.00000 0.00000 0.00000 0.00000 -0.91527 D39 1.29053 -0.00000 0.00000 -0.00000 -0.00000 1.29053 D40 -0.78989 0.00000 -0.00000 -0.00000 -0.00000 -0.78989 D41 -2.90117 0.00000 0.00000 -0.00000 -0.00000 -2.90117 D42 -2.94490 -0.00000 -0.00000 -0.00000 -0.00000 -2.94490 D43 1.25786 -0.00000 -0.00000 -0.00000 -0.00000 1.25786 D44 -0.85342 -0.00000 -0.00000 -0.00000 -0.00000 -0.85342 D45 -0.83210 -0.00000 -0.00000 -0.00000 -0.00000 -0.83210 D46 -2.91253 0.00000 -0.00000 -0.00000 -0.00000 -2.91253 D47 1.25938 0.00000 -0.00000 -0.00000 -0.00000 1.25938 D48 -3.04268 0.00000 0.00000 0.00000 0.00000 -3.04268 D49 0.10015 0.00000 0.00000 0.00000 0.00000 0.10015 D50 1.18218 0.00000 0.00000 0.00000 0.00000 1.18218 D51 -1.95817 0.00000 0.00000 0.00000 0.00000 -1.95817 D52 -0.93663 -0.00000 0.00000 0.00000 0.00000 -0.93663 D53 2.20620 -0.00000 0.00000 0.00000 0.00000 2.20620 D54 1.10610 -0.00000 0.00000 0.00000 0.00000 1.10610 D55 -0.99505 -0.00000 0.00000 0.00000 0.00000 -0.99505 D56 -3.08737 -0.00000 0.00000 0.00000 0.00000 -3.08737 D57 -1.06305 -0.00000 0.00000 0.00000 0.00000 -1.06305 D58 3.11899 -0.00000 0.00000 0.00000 0.00000 3.11899 D59 1.02667 -0.00000 0.00000 0.00000 0.00000 1.02667 D60 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D61 1.05316 0.00000 0.00000 0.00000 0.00000 1.05316 D62 -1.03916 0.00000 0.00000 0.00000 0.00000 -1.03916 D63 1.86191 0.00000 0.00000 -0.00000 0.00000 1.86191 D64 -1.28302 0.00000 0.00000 0.00000 0.00000 -1.28302 D65 -2.25663 0.00000 0.00000 -0.00000 0.00000 -2.25663 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 2.96527 0.00000 0.00000 0.00000 0.00000 2.96527 D69 0.00760 0.00000 -0.00000 -0.00000 -0.00000 0.00760 D70 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D71 -3.13517 0.00000 -0.00000 -0.00000 -0.00000 -3.13517 D72 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D74 0.00766 0.00000 0.00000 0.00000 0.00000 0.00766 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13276 0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 -0.00000 0.00000 -0.00000 0.00000 3.13596 D78 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D79 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 0.00000 -0.00000 0.00000 0.00000 -3.13697 D81 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 -0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 0.00000 0.00000 -0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95716 0.00000 0.00000 -0.00000 -0.00000 -2.95716 D90 0.18450 0.00000 0.00000 -0.00000 -0.00000 0.18450 D91 0.19259 0.00000 0.00000 -0.00000 -0.00000 0.19259 D92 -2.94894 0.00000 0.00000 -0.00000 0.00000 -2.94894 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 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02107 0.00000 0.00000 0.00000 0.00000 0.02107 D103 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D104 -3.12059 0.00000 0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 -0.00000 -0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 -0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 -0.00000 0.00000 0.00000 3.12437 D112 -0.01067 0.00000 -0.00000 0.00000 0.00000 -0.01067 D113 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.522777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550565 2.613065 2 9 0 -3.555510 -0.924503 1.740370 3 9 0 -6.938734 -0.986762 -1.491342 4 8 0 -0.783482 0.306945 -1.221739 5 7 0 -2.203946 2.004663 0.784568 6 7 0 1.569244 -1.036892 0.238649 7 7 0 -1.994794 2.742641 -0.325207 8 7 0 -3.829922 3.466259 0.764822 9 7 0 8.696935 0.780167 -1.731245 10 6 0 -1.506684 -0.179440 -0.116628 11 6 0 -0.867546 -1.537788 0.291034 12 6 0 -1.387873 0.834092 1.047028 13 6 0 -2.976268 -0.397496 -0.489794 14 6 0 -0.783493 -2.491102 -0.903683 15 6 0 0.498766 -1.349439 0.899626 16 6 0 -3.934638 -0.764447 0.453127 17 6 0 -3.420279 -0.237462 -1.803048 18 6 0 2.669161 -0.932606 1.066607 19 6 0 -5.270055 -0.968571 0.152849 20 6 0 -4.752031 -0.433261 -2.158137 21 6 0 -3.306803 2.438550 1.412971 22 6 0 2.416283 -1.173655 2.389634 23 6 0 -5.651808 -0.795547 -1.168971 24 6 0 3.973954 -0.574160 0.479409 25 6 0 -2.993647 3.608030 -0.292534 26 6 0 5.158123 -0.666342 1.223104 27 6 0 4.034362 -0.132098 -0.848500 28 6 0 6.375392 -0.316870 0.660549 29 6 0 5.247182 0.218382 -1.422436 30 6 0 6.421057 0.127666 -0.666455 31 6 0 7.681725 0.489085 -1.256174 32 1 0 -1.519434 -1.969357 1.057727 33 1 0 -0.343565 1.144348 1.131961 34 1 0 -1.718984 0.407358 1.993652 35 1 0 -0.125214 -2.073248 -1.666068 36 1 0 -1.773567 -2.651009 -1.336585 37 1 0 -0.383517 -3.455325 -0.583069 38 1 0 -1.026599 1.241785 -1.341634 39 1 0 -2.695066 0.039497 -2.559111 40 1 0 -5.980302 -1.249146 0.920328 41 1 0 -5.093593 -0.310043 -3.178667 42 1 0 -3.674878 1.985479 2.323030 43 1 0 3.095587 -1.143321 3.228597 44 1 0 -3.115189 4.364812 -1.054112 45 1 0 5.135376 -1.024802 2.246400 46 1 0 3.117519 -0.064941 -1.422043 47 1 0 7.289583 -0.391405 1.238451 48 1 0 5.290861 0.562660 -2.449598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531220 4.239656 6.295513 0.000000 5 N 4.975504 3.364564 6.045379 2.987512 0.000000 6 N 2.561245 5.341432 8.682228 3.077979 4.877094 7 N 5.885782 4.488918 6.301656 2.864203 1.349057 8 N 7.045050 4.506194 5.880849 4.817519 2.186425 9 N 9.345237 12.848362 15.737018 9.505885 11.254239 10 C 3.802577 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351364 2.387171 3.818180 12 C 3.569796 2.876113 6.369528 2.406340 1.450895 13 C 4.990129 2.363660 4.129343 2.416669 2.826808 14 C 3.953232 4.138759 6.363598 2.816065 5.007971 15 C 1.744557 4.162279 7.820784 2.981267 4.309047 16 C 5.225258 1.351425 3.585384 3.725969 3.282243 17 C 6.219611 3.611942 3.610836 2.754450 3.633503 18 C 2.535012 6.261034 9.942721 4.323628 5.696864 19 C 6.536646 2.337056 2.342687 4.862691 4.317431 20 C 7.373750 4.107473 2.352158 4.144167 4.593008 21 C 5.820237 3.388093 5.775701 4.225232 1.341433 22 C 1.715280 6.012148 10.129819 5.047047 5.833048 23 C 7.480530 3.588225 1.340398 4.991880 4.852344 24 C 3.981055 7.642354 11.096885 5.128689 6.701484 25 C 7.009122 4.999224 6.173570 4.079879 2.086759 26 C 4.698480 8.732789 12.401808 6.498247 7.843891 27 C 4.972888 8.058306 11.025086 4.852184 6.793316 28 C 6.073749 10.007899 13.503531 7.428435 8.888753 29 C 6.290311 9.423211 12.245558 6.034653 7.973768 30 C 6.755956 10.316576 13.431545 7.228130 8.945348 31 C 8.189652 11.715500 14.696641 8.467237 10.207257 32 H 2.789401 2.388163 6.068942 3.304411 4.041782 33 H 3.266416 3.868707 7.410777 2.536666 2.078904 34 H 3.217474 2.282725 6.429195 3.350222 2.061178 35 H 4.400464 4.968939 6.901814 2.509196 5.191926 36 H 4.818618 3.952694 5.428869 3.121369 5.134179 37 H 3.891816 4.675999 7.063260 3.836997 5.915730 38 H 5.159587 4.537283 6.319983 0.973348 2.547325 39 H 6.418936 4.489454 4.494670 2.348243 3.909381 40 H 6.954114 2.580209 2.608369 5.832392 4.986639 41 H 8.326052 5.190393 2.590282 4.773604 5.423574 42 H 5.677794 2.970141 5.834073 4.872682 2.128586 43 H 2.451420 6.819075 11.090083 6.079140 6.630847 44 H 7.964972 5.998322 6.591663 4.683081 3.127525 45 H 4.424147 8.706183 12.639474 6.988163 8.073429 46 H 4.904786 7.434313 10.098653 3.923804 6.121305 47 H 6.774656 10.869781 14.500042 8.468448 9.801746 48 H 7.116454 9.900796 12.364545 6.202474 8.289230 6 7 8 9 10 6 N 0.000000 7 N 5.225435 0.000000 8 N 7.050265 2.253771 0.000000 9 N 7.614864 10.960899 13.052494 0.000000 10 C 3.212909 2.969901 4.411974 10.375051 0.000000 11 C 2.488290 4.469062 5.834436 10.046981 1.555570 12 C 3.591462 2.427744 3.601604 10.460643 1.547727 13 C 4.647702 3.294061 4.151071 11.797955 1.531821 14 C 2.992494 5.403142 6.895998 10.063030 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534462 16 C 5.514794 4.082704 4.243465 12.911776 2.561604 17 C 5.450042 3.618982 4.525408 12.160082 2.551318 18 C 1.380655 6.098939 7.853609 6.862625 4.405110 19 C 6.840179 4.972823 4.702788 14.201574 3.854647 20 C 6.787302 4.587847 4.959862 13.510342 3.842455 21 C 6.101932 2.198886 1.322852 12.519027 3.526184 22 C 2.315797 6.493483 7.948829 7.761807 4.760197 23 C 7.360926 5.157952 5.022133 14.445949 4.320771 24 C 2.460633 6.875647 8.792436 5.387740 5.527066 25 C 6.532796 1.321996 1.355529 12.113480 4.072705 26 C 3.739854 8.073577 9.903200 4.831538 6.815542 27 C 2.842068 6.699901 8.797610 4.832293 5.589371 28 C 4.878062 8.966177 10.884456 3.509093 7.921491 29 C 4.226363 7.747387 9.885678 3.508811 6.890436 30 C 5.071045 8.819358 10.875538 2.595989 7.952717 31 C 6.474992 9.978989 12.060929 1.158047 9.282907 32 H 3.328710 4.933699 5.913550 10.941318 2.140811 33 H 3.035565 2.721109 4.204849 9.490058 2.159684 34 H 3.997291 3.302533 3.914456 11.068207 2.200610 35 H 2.751939 5.337229 7.093675 9.272354 2.809934 36 H 4.032508 5.492111 6.787155 11.025431 2.769147 37 H 3.215169 6.409172 7.848748 10.085252 3.494352 38 H 3.798429 2.055016 4.152597 9.742279 1.936750 39 H 5.212525 3.575988 4.907049 11.446031 2.725052 40 H 7.583230 5.776676 5.184916 15.052250 4.715167 41 H 7.523281 5.202276 5.604323 13.909071 4.717950 42 H 6.401578 3.226319 2.155171 13.074849 3.916615 43 H 3.358696 7.324083 8.676468 7.724956 5.770658 44 H 7.265918 2.101911 2.150991 12.362624 4.910844 45 H 4.092494 8.464402 10.136137 5.635981 7.100387 46 H 2.469765 5.934754 8.094362 5.651521 4.806295 47 H 5.842819 9.923049 11.779189 3.488885 8.902555 48 H 4.861653 7.895956 10.097132 3.487790 7.224963 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840832 4.494068 17 C 3.548588 3.660852 1.395491 3.583349 4.888747 18 C 3.670975 4.425057 5.880442 4.269868 2.216360 19 C 4.441305 4.372698 2.449608 4.854235 5.829411 20 C 4.723097 4.816308 2.436798 4.643023 6.144930 21 C 4.797915 2.527943 3.431170 6.002953 5.393954 22 C 3.914108 4.506133 6.162234 4.777046 2.434727 23 C 5.056847 5.074201 2.788950 5.161954 6.512714 24 C 4.940059 5.572661 7.019697 5.312335 3.585327 25 C 5.598241 3.473855 4.010417 6.515956 6.180185 26 C 6.159290 6.718063 8.317127 6.569305 4.720261 27 C 5.225246 5.824704 7.024815 5.364668 4.127748 28 C 7.354409 7.857631 9.422491 7.643542 5.971440 29 C 6.588628 7.106428 8.299052 6.631701 5.513393 30 C 7.537523 8.025861 9.413645 7.669404 6.301427 31 C 8.921441 9.363834 10.722228 8.981408 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642437 34 H 2.721663 1.089878 2.897595 4.203661 3.033421 35 H 2.160560 4.172268 3.510024 1.090488 2.737889 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766344 3.750257 39 H 3.735102 3.917189 2.133568 3.577497 4.908418 40 H 5.159419 5.044436 3.426072 5.645909 6.479877 41 H 5.604075 5.735670 3.423559 5.339432 6.999092 42 H 4.942018 2.860816 3.752147 6.229893 5.528749 43 H 4.948869 5.363844 7.158918 5.825763 3.494291 44 H 6.457709 4.456949 4.797638 7.243134 7.037786 45 H 6.334168 6.888160 8.583649 6.863386 4.839147 46 H 4.580901 5.215662 6.173647 4.623078 3.727995 47 H 8.291594 8.765656 10.410310 8.612318 6.866428 48 H 7.060377 7.543577 8.550331 6.972309 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767528 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402157 4.185295 6.869993 4.129255 4.805080 22 C 6.652196 7.247102 1.368375 8.007812 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910925 7.745815 1.475049 9.258180 9.116979 25 C 4.534317 4.153489 7.384581 5.130855 4.785856 26 C 9.125831 9.106619 2.508050 10.487311 10.473694 27 C 8.099325 7.516244 2.484396 9.395454 8.888563 28 C 10.321825 10.101029 3.778910 11.674713 11.479464 29 C 9.422820 8.687781 3.763815 10.700592 10.047396 30 C 10.454174 9.913478 4.266662 11.770943 11.286171 31 C 11.808174 11.139185 5.704587 13.109490 12.500502 32 H 2.765964 3.846648 4.315005 3.985917 4.811554 33 H 4.123121 4.471001 3.659853 5.449165 5.722602 34 H 2.942018 4.210123 4.680890 4.229875 5.209930 35 H 4.551446 3.774431 4.071500 5.567599 4.933470 36 H 3.381185 2.958793 5.335361 4.156253 3.803236 37 H 4.574384 4.589654 4.290033 5.532068 5.540544 38 H 3.962680 2.851452 4.917951 5.012592 4.165489 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335582 4.693699 7.095115 3.997585 5.204942 43 H 7.567750 8.282182 2.213694 8.914860 9.544957 44 H 5.408565 4.672784 8.125195 5.877515 5.188413 45 H 9.249258 9.498272 2.735439 10.614100 10.840234 46 H 7.330655 6.551163 2.673433 8.581855 7.912478 47 H 11.257843 11.134431 4.655182 12.619673 12.511556 48 H 9.762012 8.771669 4.633878 10.984096 10.096361 21 22 23 24 25 21 C 0.000000 22 C 6.837807 0.000000 23 C 4.756560 8.826138 0.000000 24 C 7.934568 2.536670 9.768391 0.000000 25 C 2.091530 7.702329 5.217801 8.162969 0.000000 26 C 9.018391 3.022556 11.072187 1.401369 9.328385 27 C 8.100320 3.766767 9.714152 1.400860 7.980636 28 C 10.094720 4.404357 12.174967 2.421965 10.202554 29 C 9.281128 4.948094 10.948986 2.422034 8.982074 30 C 10.212514 5.203012 12.118536 2.791751 10.044371 31 C 11.474864 6.616759 13.395559 4.229693 11.163332 32 H 4.769752 4.230483 4.838649 5.697222 5.924841 33 H 3.245721 3.817281 6.102043 4.692554 3.888682 34 H 2.642745 4.444866 5.188089 5.972089 4.134697 35 H 6.321338 4.870030 5.694108 4.863488 6.510869 36 H 5.984520 5.798458 4.302509 6.375353 6.461749 37 H 6.875140 4.677805 5.930648 5.330809 7.535793 38 H 3.770865 5.622290 5.056985 5.623111 3.251000 39 H 4.680503 7.217181 3.372257 7.354250 4.238035 40 H 4.581419 8.524505 2.163060 9.986852 5.829519 41 H 5.641855 9.388825 2.141541 9.781190 5.300079 42 H 1.081185 6.861983 4.882257 8.273773 3.152447 43 H 7.557572 1.079923 9.796758 2.941685 8.488372 44 H 3.135873 8.551677 5.751255 8.775026 1.080506 45 H 9.162958 2.726929 11.317272 2.161999 9.694861 46 H 7.454977 4.031111 8.803348 2.146696 7.218923 47 H 10.969161 5.068155 13.169609 3.406309 11.139309 48 H 9.610319 5.890344 11.100754 3.406712 9.086268 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805510 6.152550 8.075688 7.531568 8.391764 33 H 5.792708 4.971698 6.892153 6.216012 7.073051 34 H 7.002940 6.439707 8.235326 7.760982 8.568236 35 H 6.183878 4.662462 7.124317 5.845817 6.978317 36 H 7.651094 6.349423 8.708748 7.584965 8.678823 37 H 6.461459 5.534613 7.555087 6.775355 7.690709 38 H 6.962012 5.267263 7.824808 6.357218 7.560734 39 H 8.745052 6.945562 9.631532 8.025169 9.310940 40 H 11.157770 10.230837 12.393538 11.562810 12.578044 41 H 11.162447 9.422362 12.094513 10.502153 11.793641 42 H 9.287836 8.600879 10.443782 9.836377 10.691885 43 H 2.916088 4.304253 4.246765 5.302425 5.276892 44 H 9.947156 8.448701 10.720511 9.341189 10.442398 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398680 3.329165 0.000000 34 H 9.946928 2.562138 1.782539 0.000000 35 H 8.226899 3.061650 4.269610 4.699687 0.000000 36 H 9.963394 2.502391 4.747985 4.521843 1.777480 37 H 9.003309 2.488096 4.909166 4.831489 1.774752 38 H 8.741211 4.038719 2.568015 3.507107 3.450681 39 H 10.467930 4.301060 4.513786 4.670729 3.444613 40 H 13.943084 4.520721 6.127512 4.696260 6.453730 41 H 12.943854 5.785755 6.577198 6.217358 5.484673 42 H 12.000931 4.678425 3.636454 2.534656 6.707182 43 H 6.618957 5.166569 4.632178 5.206706 5.932628 44 H 11.473249 6.864983 4.778306 5.186492 7.124820 45 H 4.587349 6.825806 5.997164 7.006940 6.639311 46 H 4.600700 5.592619 4.468156 5.939849 3.822063 47 H 2.674358 8.951054 7.786836 9.075385 8.139044 48 H 2.673183 8.067996 6.701692 8.300875 6.074192 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801231 0.000000 39 H 3.095570 4.632687 2.389880 0.000000 40 H 4.975489 6.200922 5.988354 4.955792 0.000000 41 H 4.460489 6.230148 4.724755 2.501792 4.297665 42 H 6.205223 6.991482 4.582164 5.346231 4.212523 43 H 6.842709 5.654938 6.600618 8.272139 9.365418 44 H 7.148530 8.296895 3.768047 4.598899 6.604832 45 H 7.950838 6.661194 7.482068 9.248864 11.196744 46 H 5.533333 4.945284 4.346000 5.923679 9.468864 47 H 9.689030 8.460614 8.859064 10.691134 13.301382 48 H 7.840448 7.199077 6.449736 8.003794 11.902863 41 42 43 44 45 41 H 0.000000 42 H 6.127875 0.000000 43 H 10.431206 7.513231 0.000000 44 H 5.502917 4.168881 9.341031 0.000000 45 H 11.600605 9.310652 2.267046 10.392937 0.000000 46 H 8.400486 8.022871 4.774080 7.655373 4.295411 47 H 13.147646 11.271437 4.702729 11.667764 2.461252 48 H 10.446533 10.256065 6.322302 9.330885 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610128852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1623 869. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000768 -0.000003159 -0.000001997 2 9 0.000000510 -0.000002433 -0.000000134 3 9 -0.000000282 0.000001268 0.000000622 4 8 -0.000000319 0.000001420 0.000000681 5 7 0.000000071 -0.000001140 0.000003113 6 7 0.000000106 -0.000000200 -0.000001557 7 7 -0.000000214 0.000000366 0.000004023 8 7 -0.000000127 -0.000001331 0.000005257 9 7 -0.000000464 0.000002733 -0.000001133 10 6 -0.000000019 0.000000029 0.000000238 11 6 0.000000240 -0.000000466 -0.000001548 12 6 0.000000211 -0.000001423 0.000001467 13 6 -0.000000049 0.000000362 0.000000370 14 6 -0.000000037 0.000001039 -0.000002735 15 6 0.000000301 -0.000001078 -0.000001649 16 6 0.000000139 -0.000000876 0.000000184 17 6 -0.000000460 0.000001937 0.000000627 18 6 0.000000375 -0.000001139 -0.000001705 19 6 0.000000100 -0.000000619 0.000000220 20 6 -0.000000527 0.000002254 0.000000769 21 6 0.000000080 -0.000001989 0.000003886 22 6 0.000000655 -0.000002740 -0.000001929 23 6 -0.000000226 0.000000989 0.000000536 24 6 0.000000145 -0.000000310 -0.000001571 25 6 -0.000000318 0.000000071 0.000005240 26 6 0.000000376 -0.000001125 -0.000001981 27 6 -0.000000183 0.000001343 -0.000001084 28 6 0.000000204 -0.000000317 -0.000002011 29 6 -0.000000253 0.000002114 -0.000000879 30 6 -0.000000094 0.000001291 -0.000001383 31 6 -0.000000568 0.000002052 -0.000001091 32 1 0.000000401 -0.000001437 -0.000001916 33 1 0.000000190 -0.000001434 0.000001589 34 1 0.000000458 -0.000002593 0.000001048 35 1 -0.000000267 0.000002000 -0.000002397 36 1 -0.000000146 0.000001479 -0.000002697 37 1 0.000000109 0.000000662 -0.000004024 38 1 -0.000000432 0.000001541 0.000001888 39 1 -0.000000644 0.000002915 0.000000825 40 1 0.000000325 -0.000001606 0.000000066 41 1 -0.000000762 0.000003484 0.000001004 42 1 0.000000417 -0.000003165 0.000003441 43 1 0.000000895 -0.000003739 -0.000002050 44 1 -0.000000592 0.000001038 0.000006225 45 1 0.000000631 -0.000002391 -0.000002412 46 1 -0.000000365 0.000001959 -0.000000753 47 1 0.000000314 -0.000001002 -0.000002178 48 1 -0.000000675 0.000003363 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000055 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=-2.52D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00085 0.00243 0.00274 0.00461 0.00615 Eigenvalues --- 0.00866 0.00967 0.01333 0.01489 0.01508 Eigenvalues --- 0.01611 0.01837 0.01963 0.02090 0.02108 Eigenvalues --- 0.02148 0.02154 0.02187 0.02191 0.02197 Eigenvalues --- 0.02204 0.02209 0.02217 0.02239 0.02256 Eigenvalues --- 0.02272 0.02282 0.02287 0.02309 0.02484 Eigenvalues --- 0.02505 0.02693 0.02764 0.02920 0.04069 Eigenvalues --- 0.04896 0.05204 0.05378 0.05637 0.05705 Eigenvalues --- 0.05740 0.05849 0.06718 0.07076 0.07352 Eigenvalues --- 0.07859 0.08472 0.08871 0.09243 0.12411 Eigenvalues --- 0.14166 0.15053 0.15388 0.15969 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16007 0.16016 Eigenvalues --- 0.16041 0.16046 0.16101 0.16306 0.17315 Eigenvalues --- 0.17738 0.20056 0.20527 0.21108 0.22054 Eigenvalues --- 0.22465 0.22761 0.23041 0.23714 0.24107 Eigenvalues --- 0.24248 0.24584 0.24924 0.25003 0.25179 Eigenvalues --- 0.25495 0.25982 0.26475 0.26916 0.27978 Eigenvalues --- 0.28608 0.29139 0.30102 0.31419 0.31781 Eigenvalues --- 0.32618 0.33848 0.34110 0.34246 0.34562 Eigenvalues --- 0.34574 0.34642 0.34956 0.35109 0.35273 Eigenvalues --- 0.35468 0.35488 0.35551 0.35627 0.35666 Eigenvalues --- 0.35707 0.35823 0.35944 0.36264 0.36584 Eigenvalues --- 0.37345 0.40084 0.41291 0.42187 0.42596 Eigenvalues --- 0.43035 0.43509 0.44480 0.46066 0.46192 Eigenvalues --- 0.46532 0.46851 0.47321 0.47543 0.47654 Eigenvalues --- 0.48129 0.49387 0.49945 0.50480 0.52321 Eigenvalues --- 0.52936 0.53331 0.55297 0.56537 0.60535 Eigenvalues --- 0.63599 0.66123 1.30223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-6.05431615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60543 0.39457 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 0.00000 -0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 -0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 -0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 -0.00000 -0.00000 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0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000106 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.593181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757916 -1.550551 2.613074 2 9 0 -3.555513 -0.924505 1.740370 3 9 0 -6.938726 -0.986771 -1.491354 4 8 0 -0.783479 0.306951 -1.221727 5 7 0 -2.203954 2.004667 0.784571 6 7 0 1.569246 -1.036886 0.238655 7 7 0 -1.994791 2.742650 -0.325199 8 7 0 -3.829949 3.466243 0.764798 9 7 0 8.696937 0.780148 -1.731260 10 6 0 -1.506684 -0.179434 -0.116619 11 6 0 -0.867544 -1.537781 0.291046 12 6 0 -1.387880 0.834099 1.047037 13 6 0 -2.976265 -0.397494 -0.489791 14 6 0 -0.783492 -2.491098 -0.903669 15 6 0 0.498768 -1.349429 0.899635 16 6 0 -3.934638 -0.764450 0.453126 17 6 0 -3.420272 -0.237458 -1.803047 18 6 0 2.669165 -0.932600 1.066610 19 6 0 -5.270053 -0.968577 0.152843 20 6 0 -4.752022 -0.433261 -2.158140 21 6 0 -3.306829 2.438539 1.412954 22 6 0 2.416289 -1.173645 2.389638 23 6 0 -5.651802 -0.795552 -1.168978 24 6 0 3.973957 -0.574159 0.479408 25 6 0 -2.993656 3.608026 -0.292543 26 6 0 5.158131 -0.666370 1.223092 27 6 0 4.034360 -0.132073 -0.848493 28 6 0 6.375400 -0.316903 0.660534 29 6 0 5.247180 0.218403 -1.422433 30 6 0 6.421059 0.127658 -0.666463 31 6 0 7.681727 0.489071 -1.256185 32 1 0 -1.519431 -1.969348 1.057740 33 1 0 -0.343572 1.144358 1.131973 34 1 0 -1.718993 0.407365 1.993660 35 1 0 -0.125215 -2.073245 -1.666056 36 1 0 -1.773566 -2.651007 -1.336568 37 1 0 -0.383514 -3.455320 -0.583053 38 1 0 -1.026595 1.241792 -1.341623 39 1 0 -2.695057 0.039504 -2.559107 40 1 0 -5.980302 -1.249155 0.920318 41 1 0 -5.093581 -0.310043 -3.178671 42 1 0 -3.674915 1.985462 2.323006 43 1 0 3.095595 -1.143309 3.228600 44 1 0 -3.115194 4.364809 -1.054121 45 1 0 5.135388 -1.024851 2.246381 46 1 0 3.117513 -0.064894 -1.422027 47 1 0 7.289595 -0.391460 1.238426 48 1 0 5.290855 0.562700 -2.449588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445134 0.000000 3 F 8.740851 4.679107 0.000000 4 O 4.531216 4.239656 6.295513 0.000000 5 N 4.975508 3.364568 6.045379 2.987511 0.000000 6 N 2.561245 5.341436 8.682225 3.077975 4.877101 7 N 5.885781 4.488926 6.301666 2.864205 1.349058 8 N 7.045059 4.506188 5.880821 4.817509 2.186425 9 N 9.345237 12.848369 15.737011 9.505883 11.254256 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351363 2.387171 3.818180 12 C 3.569799 2.876114 6.369528 2.406341 1.450895 13 C 4.990133 2.363660 4.129343 2.416668 2.826807 14 C 3.953232 4.138750 6.363590 2.816068 5.007971 15 C 1.744557 4.162283 7.820785 2.981264 4.309050 16 C 5.225265 1.351425 3.585383 3.725969 3.282245 17 C 6.219613 3.611942 3.610836 2.754450 3.633500 18 C 2.535012 6.261042 9.942721 4.323624 5.696874 19 C 6.536654 2.337056 2.342687 4.862691 4.317433 20 C 7.373754 4.107473 2.352158 4.144167 4.593005 21 C 5.820248 3.388084 5.775676 4.225223 1.341433 22 C 1.715280 6.012158 10.129824 5.047043 5.833057 23 C 7.480536 3.588225 1.340397 4.991880 4.852343 24 C 3.981054 7.642362 11.096883 5.128685 6.701497 25 C 7.009125 4.999226 6.173564 4.079873 2.086759 26 C 4.698481 8.732801 12.401807 6.498248 7.843917 27 C 4.972887 8.058308 11.025080 4.852176 6.793314 28 C 6.073749 10.007910 13.503529 7.428435 8.888779 29 C 6.290310 9.423214 12.245550 6.034647 7.973770 30 C 6.755956 10.316583 13.431540 7.228128 8.945363 31 C 8.189651 11.715508 14.696635 8.467235 10.207273 32 H 2.789402 2.388160 6.068945 3.304412 4.041780 33 H 3.266416 3.868709 7.410776 2.536665 2.078904 34 H 3.217482 2.282727 6.429195 3.350222 2.061178 35 H 4.400464 4.968932 6.901803 2.509198 5.191927 36 H 4.818618 3.952682 5.428859 3.121375 5.134177 37 H 3.891816 4.675991 7.063253 3.836999 5.915729 38 H 5.159582 4.537285 6.319985 0.973348 2.547323 39 H 6.418937 4.489454 4.494670 2.348243 3.909377 40 H 6.954124 2.580210 2.608369 5.832392 4.986641 41 H 8.326055 5.190393 2.590282 4.773604 5.423571 42 H 5.677810 2.970123 5.834036 4.872672 2.128586 43 H 2.451421 6.819087 11.090089 6.079135 6.630856 44 H 7.964973 5.998325 6.591660 4.683076 3.127525 45 H 4.424148 8.706198 12.639476 6.988165 8.073463 46 H 4.904785 7.434310 10.098644 3.923790 6.121288 47 H 6.774657 10.869796 14.500042 8.468450 9.801780 48 H 7.116453 9.900795 12.364535 6.202465 8.289223 6 7 8 9 10 6 N 0.000000 7 N 5.225436 0.000000 8 N 7.050270 2.253771 0.000000 9 N 7.614864 10.960907 13.052520 0.000000 10 C 3.212909 2.969904 4.411964 10.375053 0.000000 11 C 2.488289 4.469064 5.834428 10.046980 1.555570 12 C 3.591470 2.427744 3.601603 10.460658 1.547727 13 C 4.647701 3.294068 4.151052 11.797954 1.531821 14 C 2.992492 5.403146 6.895984 10.063025 2.546810 15 C 1.296341 4.946026 6.476626 8.869424 2.534462 16 C 5.514795 4.082713 4.243449 12.911778 2.561604 17 C 5.450039 3.618988 4.525380 12.160075 2.551318 18 C 1.380655 6.098941 7.853623 6.862625 4.405111 19 C 6.840179 4.972833 4.702767 14.201573 3.854647 20 C 6.787299 4.587854 4.959830 13.510333 3.842455 21 C 6.101940 2.198886 1.322851 12.519055 3.526174 22 C 2.315797 6.493484 7.948846 7.761807 4.760199 23 C 7.360924 5.157961 5.022105 14.445944 4.320771 24 C 2.460633 6.875651 8.792454 5.387739 5.527068 25 C 6.532798 1.321996 1.355529 12.113495 4.072701 26 C 3.739852 8.073594 9.903237 4.831538 6.815548 27 C 2.842070 6.699890 8.797610 4.832293 5.589369 28 C 4.878061 8.966194 10.884495 3.509093 7.921497 29 C 4.226365 7.747380 9.885682 3.508811 6.890435 30 C 5.071044 8.819364 10.875561 2.595988 7.952719 31 C 6.474992 9.978996 12.060954 1.158047 9.282909 32 H 3.328710 4.933701 5.913540 10.941317 2.140811 33 H 3.035575 2.721105 4.204853 9.490077 2.159684 34 H 3.997302 3.302533 3.914457 11.068225 2.200611 35 H 2.751938 5.337234 7.093662 9.272349 2.809934 36 H 4.032507 5.492117 6.787135 11.025427 2.769147 37 H 3.215166 6.409175 7.848735 10.085244 3.494352 38 H 3.798426 2.055018 4.152588 9.742279 1.936751 39 H 5.212520 3.575991 4.907022 11.446022 2.725052 40 H 7.583231 5.776687 5.184900 15.052251 4.715167 41 H 7.523276 5.202282 5.604289 13.909058 4.717950 42 H 6.401588 3.226319 2.155171 13.074883 3.916602 43 H 3.358696 7.324084 8.676489 7.724955 5.770660 44 H 7.265917 2.101911 2.150991 12.362635 4.910841 45 H 4.092490 8.464428 10.136187 5.635981 7.100395 46 H 2.469770 5.934728 8.094342 5.651521 4.806288 47 H 5.842817 9.923074 11.779238 3.488884 8.902562 48 H 4.861656 7.895939 10.097123 3.487789 7.224959 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902239 3.059858 0.000000 15 C 1.507536 2.889457 3.861676 2.489880 0.000000 16 C 3.167235 3.064974 1.393639 3.840824 4.494070 17 C 3.548589 3.660851 1.395491 3.583348 4.888747 18 C 3.670975 4.425067 5.880443 4.269866 2.216360 19 C 4.441304 4.372698 2.449608 4.854227 5.829412 20 C 4.723098 4.816307 2.436798 4.643019 6.144930 21 C 4.797907 2.527942 3.431151 6.002940 5.393957 22 C 3.914108 4.506142 6.162237 4.777044 2.434727 23 C 5.056847 5.074201 2.788950 5.161948 6.512715 24 C 4.940059 5.572673 7.019697 5.312332 3.585327 25 C 5.598237 3.473855 4.010411 6.515951 6.180185 26 C 6.159288 6.718085 8.317131 6.569294 4.720260 27 C 5.225248 5.824706 7.024811 5.364674 4.127749 28 C 7.354407 7.857653 9.422494 7.643532 5.971439 29 C 6.588629 7.106432 8.299048 6.631705 5.513394 30 C 7.537522 8.025875 9.413644 7.669400 6.301427 31 C 8.921440 9.363848 10.722227 8.981403 7.721564 32 H 1.095001 2.806552 2.643472 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189738 2.642441 34 H 2.721664 1.089878 2.897596 4.203661 3.033428 35 H 2.160560 4.172271 3.510019 1.090488 2.737889 36 H 2.170087 4.239846 2.691067 1.092347 3.443576 37 H 2.162241 4.697345 4.010157 1.092017 2.722418 38 H 3.227527 2.449987 2.685906 3.766347 3.750253 39 H 3.735104 3.917188 2.133568 3.577500 4.908417 40 H 5.159417 5.044437 3.426073 5.645900 6.479879 41 H 5.604076 5.735668 3.423559 5.339430 6.999092 42 H 4.942007 2.860816 3.752122 6.229875 5.528754 43 H 4.948869 5.363852 7.158922 5.825761 3.494292 44 H 6.457707 4.456949 4.797635 7.243130 7.037784 45 H 6.334163 6.888189 8.583655 6.863368 4.839144 46 H 4.580905 5.215652 6.173639 4.623094 3.727998 47 H 8.291591 8.765682 10.410315 8.612303 6.866426 48 H 7.060380 7.543576 8.550324 6.972319 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634369 6.767525 0.000000 19 C 1.383897 2.789575 7.991712 0.000000 20 C 2.756178 1.392117 8.106934 2.428078 0.000000 21 C 3.402139 4.185271 6.870010 4.129234 4.805053 22 C 6.652203 7.247103 1.368375 8.007819 8.521452 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910928 7.745811 1.475049 9.258182 9.116975 25 C 4.534315 4.153478 7.384587 5.130853 4.785845 26 C 9.125838 9.106617 2.508050 10.487316 10.473692 27 C 8.099323 7.516236 2.484395 9.395451 8.888554 28 C 10.321832 10.101026 3.778910 11.674717 11.479460 29 C 9.422818 8.687773 3.763815 10.700589 10.047387 30 C 10.454176 9.913472 4.266661 11.770943 11.286163 31 C 11.808176 11.139178 5.704586 13.109490 12.500494 32 H 2.765965 3.846653 4.315005 3.985919 4.811559 33 H 4.123122 4.470999 3.659865 5.449165 5.722601 34 H 2.942019 4.210122 4.680904 4.229876 5.209930 35 H 4.551438 3.774425 4.071498 5.567589 4.933462 36 H 3.381174 2.958794 5.335359 4.156241 3.803233 37 H 4.574378 4.589653 4.290029 5.532061 5.540542 38 H 3.962682 2.851453 4.917948 5.012594 4.165491 39 H 3.355063 1.083638 6.547190 3.873177 2.148345 40 H 2.153589 3.872209 8.656494 1.082680 3.413394 41 H 3.839217 2.167389 8.869624 3.400558 1.083203 42 H 3.335554 4.693669 7.095137 3.997552 5.204907 43 H 7.567759 8.282183 2.213694 8.914869 9.544959 44 H 5.408565 4.672775 8.125199 5.877516 5.188405 45 H 9.249267 9.498272 2.735438 10.614107 10.840234 46 H 7.330649 6.551152 2.673433 8.581848 7.912468 47 H 11.257852 11.134429 4.655182 12.619679 12.511553 48 H 9.762008 8.771659 4.633878 10.984090 10.096349 21 22 23 24 25 21 C 0.000000 22 C 6.837826 0.000000 23 C 4.756534 8.826143 0.000000 24 C 7.934589 2.536669 9.768389 0.000000 25 C 2.091530 7.702336 5.217795 8.162978 0.000000 26 C 9.018429 3.022558 11.072187 1.401369 9.328411 27 C 8.100324 3.766765 9.714146 1.400860 7.980628 28 C 10.094759 4.404358 12.174966 2.421965 10.202580 29 C 9.281136 4.948093 10.948979 2.422034 8.982070 30 C 10.212539 5.203011 12.118532 2.791751 10.044384 31 C 11.474890 6.616758 13.395554 4.229693 11.163346 32 H 4.769742 4.230483 4.838652 5.697222 5.924838 33 H 3.245727 3.817289 6.102043 4.692569 3.888682 34 H 2.642747 4.444879 5.188090 5.972105 4.134697 35 H 6.321327 4.870028 5.694098 4.863485 6.510863 36 H 5.984501 5.798457 4.302500 6.375351 6.461742 37 H 6.875128 4.677801 5.930643 5.330803 7.535787 38 H 3.770858 5.622285 5.056987 5.623109 3.250994 39 H 4.680481 7.217179 3.372257 7.354244 4.238021 40 H 4.581401 8.524514 2.163060 9.986856 5.829520 41 H 5.641827 9.388825 2.141541 9.781184 5.300065 42 H 1.081185 6.862009 4.882220 8.273799 3.152447 43 H 7.557595 1.079923 9.796764 2.941685 8.488381 44 H 3.135873 8.551681 5.751252 8.775031 1.080506 45 H 9.163007 2.726932 11.317275 2.161999 9.694898 46 H 7.454963 4.031108 8.803339 2.146696 7.218897 47 H 10.969209 5.068156 13.169610 3.406309 11.139345 48 H 9.610316 5.890342 11.100745 3.406712 9.086252 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805507 6.152552 8.075686 7.531569 8.391763 33 H 5.792735 4.971701 6.892179 6.216019 7.073068 34 H 7.002965 6.439713 8.235350 7.760990 8.568252 35 H 6.183867 4.662469 7.124307 5.845821 6.978314 36 H 7.651083 6.349429 8.708738 7.584970 8.678819 37 H 6.461441 5.534621 7.555070 6.775360 7.690702 38 H 6.962017 5.267252 7.824812 6.357209 7.560733 39 H 8.745047 6.945552 9.631527 8.025158 9.310932 40 H 11.157778 10.230836 12.393545 11.562809 12.578046 41 H 11.162441 9.422352 12.094506 10.502141 11.793630 42 H 9.287881 8.600888 10.443828 9.836391 10.691915 43 H 2.916091 4.304250 4.246767 5.302422 5.276891 44 H 9.947179 8.448689 10.720534 9.341179 10.442406 45 H 1.084503 3.404051 2.133948 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800989 0.000000 33 H 8.398698 3.329162 0.000000 34 H 9.946945 2.562135 1.782539 0.000000 35 H 8.226895 3.061650 4.269615 4.699689 0.000000 36 H 9.963390 2.502390 4.747986 4.521841 1.777480 37 H 9.003302 2.488096 4.909169 4.831489 1.774752 38 H 8.741211 4.038719 2.568013 3.507107 3.450683 39 H 10.467921 4.301065 4.513784 4.670729 3.444610 40 H 13.943086 4.520722 6.127513 4.696262 6.453720 41 H 12.943842 5.785761 6.577197 6.217358 5.484666 42 H 12.000963 4.678411 3.636462 2.534657 6.707167 43 H 6.618955 5.166570 4.632185 5.206720 5.932626 44 H 11.473259 6.864981 4.778305 5.186493 7.124815 45 H 4.587349 6.825801 5.997198 7.006972 6.639295 46 H 4.600699 5.592624 4.468145 5.939844 3.822082 47 H 2.674357 8.951051 7.786868 9.075415 8.139030 48 H 2.673182 8.067999 6.701692 8.300876 6.074203 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963821 4.801233 0.000000 39 H 3.095577 4.632690 2.389881 0.000000 40 H 4.975475 6.200913 5.988356 4.955792 0.000000 41 H 4.460488 6.230148 4.724756 2.501792 4.297665 42 H 6.205196 6.991466 4.582156 5.346204 4.212492 43 H 6.842708 5.654935 6.600613 8.272137 9.365430 44 H 7.148526 8.296891 3.768042 4.598887 6.604836 45 H 7.950821 6.661167 7.482077 9.248861 11.196755 46 H 5.533348 4.945306 4.345978 5.923666 9.468859 47 H 9.689016 8.460592 8.859073 10.691130 13.301391 48 H 7.840457 7.199090 6.449722 8.003781 11.902859 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.431207 7.513263 0.000000 44 H 5.502906 4.168881 9.341037 0.000000 45 H 11.600602 9.310708 2.267055 10.392971 0.000000 46 H 8.400474 8.022862 4.774075 7.655342 4.295411 47 H 13.147640 11.271493 4.702733 11.667797 2.461253 48 H 10.446519 10.256068 6.322298 9.330863 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611701440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1012. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2306 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 973. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2631 2174. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000000784 -0.000003178 -0.000001948 2 9 0.000000467 -0.000002409 -0.000000145 3 9 -0.000000396 0.000001279 0.000000593 4 8 -0.000000357 0.000001449 0.000000680 5 7 -0.000000309 -0.000001091 0.000003023 6 7 0.000000014 -0.000000270 -0.000001541 7 7 -0.000000232 0.000000087 0.000003909 8 7 -0.000000082 -0.000001251 0.000005424 9 7 -0.000000560 0.000002745 -0.000001060 10 6 -0.000000025 -0.000000041 0.000000298 11 6 0.000000085 -0.000000330 -0.000001545 12 6 0.000000288 -0.000001386 0.000001424 13 6 -0.000000285 0.000000335 0.000000360 14 6 -0.000000044 0.000000991 -0.000002775 15 6 0.000000485 -0.000001026 -0.000001796 16 6 0.000000388 -0.000000825 0.000000055 17 6 -0.000000365 0.000001928 0.000000802 18 6 0.000000242 -0.000001130 -0.000001652 19 6 0.000000027 -0.000000607 0.000000180 20 6 -0.000000449 0.000002279 0.000000698 21 6 0.000000427 -0.000002031 0.000003982 22 6 0.000000689 -0.000002783 -0.000001819 23 6 -0.000000179 0.000000955 0.000000660 24 6 0.000000236 -0.000000311 -0.000001585 25 6 -0.000000300 0.000000114 0.000005251 26 6 0.000000423 -0.000001139 -0.000001967 27 6 -0.000000254 0.000001346 -0.000001140 28 6 0.000000109 -0.000000349 -0.000001821 29 6 -0.000000368 0.000002089 -0.000000918 30 6 -0.000000180 0.000001280 -0.000001315 31 6 -0.000000189 0.000002124 -0.000001316 32 1 0.000000424 -0.000001448 -0.000001928 33 1 0.000000182 -0.000001408 0.000001639 34 1 0.000000438 -0.000002616 0.000000993 35 1 -0.000000263 0.000002005 -0.000002386 36 1 -0.000000112 0.000001469 -0.000002681 37 1 0.000000128 0.000000660 -0.000004034 38 1 -0.000000396 0.000001543 0.000001872 39 1 -0.000000651 0.000002891 0.000000836 40 1 0.000000337 -0.000001600 0.000000090 41 1 -0.000000790 0.000003484 0.000000982 42 1 0.000000393 -0.000003115 0.000003393 43 1 0.000000887 -0.000003714 -0.000002093 44 1 -0.000000607 0.000001043 0.000006210 45 1 0.000000619 -0.000002366 -0.000002433 46 1 -0.000000363 0.000001933 -0.000000744 47 1 0.000000345 -0.000000976 -0.000002178 48 1 -0.000000663 0.000003369 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001710 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 0.000000045 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= 2.86D-11 DEPred=-1.59D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00097 0.00262 0.00348 0.00475 0.00580 Eigenvalues --- 0.00857 0.00954 0.01309 0.01491 0.01504 Eigenvalues --- 0.01604 0.01836 0.01956 0.02089 0.02107 Eigenvalues --- 0.02148 0.02154 0.02187 0.02193 0.02196 Eigenvalues --- 0.02203 0.02209 0.02217 0.02239 0.02248 Eigenvalues --- 0.02273 0.02281 0.02286 0.02309 0.02478 Eigenvalues --- 0.02504 0.02677 0.02758 0.02898 0.04074 Eigenvalues --- 0.04887 0.05165 0.05371 0.05637 0.05695 Eigenvalues --- 0.05737 0.05835 0.06718 0.07057 0.07133 Eigenvalues --- 0.07811 0.08470 0.08819 0.09247 0.12252 Eigenvalues --- 0.14049 0.14892 0.15312 0.15960 0.15994 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16014 Eigenvalues --- 0.16035 0.16046 0.16100 0.16311 0.17298 Eigenvalues --- 0.17696 0.19753 0.20520 0.20801 0.22066 Eigenvalues --- 0.22463 0.22773 0.23022 0.23712 0.24092 Eigenvalues --- 0.24238 0.24594 0.24925 0.25001 0.25162 Eigenvalues --- 0.25534 0.25971 0.26465 0.26913 0.27972 Eigenvalues --- 0.28471 0.29158 0.30045 0.31464 0.31680 Eigenvalues --- 0.32623 0.33782 0.34118 0.34207 0.34558 Eigenvalues --- 0.34574 0.34619 0.34943 0.35026 0.35302 Eigenvalues --- 0.35466 0.35486 0.35540 0.35626 0.35654 Eigenvalues --- 0.35703 0.35822 0.35941 0.36252 0.36593 Eigenvalues --- 0.37327 0.40083 0.41437 0.42176 0.42535 Eigenvalues --- 0.42920 0.43441 0.44419 0.46019 0.46191 Eigenvalues --- 0.46522 0.46866 0.47280 0.47515 0.47688 Eigenvalues --- 0.48140 0.49381 0.49854 0.50479 0.52321 Eigenvalues --- 0.52931 0.53357 0.55291 0.56552 0.60472 Eigenvalues --- 0.63656 0.66204 1.30116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.06711014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.72167268D-04 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 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 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0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.075840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550562 2.613066 2 9 0 -3.555512 -0.924507 1.740367 3 9 0 -6.938731 -0.986764 -1.491351 4 8 0 -0.783481 0.306951 -1.221733 5 7 0 -2.203950 2.004662 0.784574 6 7 0 1.569245 -1.036891 0.238649 7 7 0 -1.994797 2.742643 -0.325198 8 7 0 -3.829929 3.466256 0.764829 9 7 0 8.696936 0.780156 -1.731252 10 6 0 -1.506685 -0.179437 -0.116625 11 6 0 -0.867545 -1.537786 0.291035 12 6 0 -1.387876 0.834092 1.047033 13 6 0 -2.976267 -0.397494 -0.489794 14 6 0 -0.783491 -2.491097 -0.903684 15 6 0 0.498766 -1.349437 0.899627 16 6 0 -3.934639 -0.764449 0.453124 17 6 0 -3.420276 -0.237457 -1.803049 18 6 0 2.669162 -0.932604 1.066607 19 6 0 -5.270055 -0.968574 0.152843 20 6 0 -4.752027 -0.433257 -2.158140 21 6 0 -3.306809 2.438547 1.412976 22 6 0 2.416284 -1.173652 2.389634 23 6 0 -5.651806 -0.795548 -1.168977 24 6 0 3.973955 -0.574160 0.479408 25 6 0 -2.993652 3.608030 -0.292526 26 6 0 5.158123 -0.666328 1.223107 27 6 0 4.034364 -0.132114 -0.848507 28 6 0 6.375392 -0.316860 0.660551 29 6 0 5.247185 0.218363 -1.422444 30 6 0 6.421058 0.127660 -0.666459 31 6 0 7.681727 0.489076 -1.256179 32 1 0 -1.519433 -1.969356 1.057726 33 1 0 -0.343568 1.144350 1.131968 34 1 0 -1.718987 0.407356 1.993656 35 1 0 -0.125213 -2.073242 -1.666068 36 1 0 -1.773565 -2.651006 -1.336585 37 1 0 -0.383513 -3.455320 -0.583071 38 1 0 -1.026599 1.241791 -1.341628 39 1 0 -2.695062 0.039505 -2.559110 40 1 0 -5.980302 -1.249152 0.920320 41 1 0 -5.093588 -0.310037 -3.178671 42 1 0 -3.674886 1.985473 2.323034 43 1 0 3.095588 -1.143319 3.228598 44 1 0 -3.115194 4.364814 -1.054102 45 1 0 5.135375 -1.024775 2.246408 46 1 0 3.117523 -0.064968 -1.422052 47 1 0 7.289581 -0.391384 1.238455 48 1 0 5.290865 0.562629 -2.449610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531217 4.239656 6.295513 0.000000 5 N 4.975502 3.364564 6.045380 2.987512 0.000000 6 N 2.561245 5.341434 8.682227 3.077978 4.877097 7 N 5.885780 4.488918 6.301656 2.864203 1.349057 8 N 7.045049 4.506194 5.880848 4.817518 2.186425 9 N 9.345238 12.848366 15.737015 9.505885 11.254249 10 C 3.802577 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351364 2.387171 3.818180 12 C 3.569795 2.876113 6.369529 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953233 4.138757 6.363595 2.816066 5.007971 15 C 1.744557 4.162281 7.820784 2.981266 4.309048 16 C 5.225260 1.351425 3.585384 3.725969 3.282243 17 C 6.219611 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261037 9.942721 4.323627 5.696868 19 C 6.536649 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144168 4.593008 21 C 5.820236 3.388092 5.775701 4.225231 1.341433 22 C 1.715279 6.012151 10.129821 5.047044 5.833049 23 C 7.480532 3.588225 1.340398 4.991880 4.852344 24 C 3.981055 7.642358 11.096884 5.128688 6.701489 25 C 7.009120 4.999224 6.173570 4.079878 2.086759 26 C 4.698481 8.732791 12.401807 6.498244 7.843890 27 C 4.972889 8.058311 11.025085 4.852186 6.793330 28 C 6.073749 10.007902 13.503530 7.428432 8.888755 29 C 6.290312 9.423216 12.245556 6.034656 7.973783 30 C 6.755957 10.316580 13.431543 7.228130 8.945357 31 C 8.189652 11.715504 14.696639 8.467237 10.207266 32 H 2.789402 2.388163 6.068943 3.304411 4.041781 33 H 3.266414 3.868708 7.410777 2.536665 2.078904 34 H 3.217473 2.282726 6.429196 3.350221 2.061178 35 H 4.400464 4.968937 6.901810 2.509196 5.191926 36 H 4.818619 3.952691 5.428866 3.121372 5.134179 37 H 3.891817 4.675998 7.063259 3.836997 5.915730 38 H 5.159584 4.537283 6.319982 0.973348 2.547325 39 H 6.418936 4.489454 4.494670 2.348243 3.909381 40 H 6.954118 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423574 42 H 5.677794 2.970141 5.834073 4.872682 2.128586 43 H 2.451420 6.819079 11.090084 6.079137 6.630847 44 H 7.964969 5.998321 6.591662 4.683080 3.127525 45 H 4.424147 8.706184 12.639474 6.988158 8.073421 46 H 4.904787 7.434319 10.098651 3.923810 6.121327 47 H 6.774657 10.869783 14.500041 8.468444 9.801744 48 H 7.116455 9.900801 12.364542 6.202478 8.289250 6 7 8 9 10 6 N 0.000000 7 N 5.225437 0.000000 8 N 7.050268 2.253771 0.000000 9 N 7.614864 10.960908 13.052506 0.000000 10 C 3.212910 2.969901 4.411973 10.375053 0.000000 11 C 2.488290 4.469061 5.834435 10.046980 1.555570 12 C 3.591466 2.427744 3.601604 10.460651 1.547727 13 C 4.647702 3.294060 4.151069 11.797956 1.531821 14 C 2.992492 5.403142 6.895997 10.063025 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534463 16 C 5.514795 4.082704 4.243464 12.911777 2.561604 17 C 5.450041 3.618982 4.525406 12.160079 2.551318 18 C 1.380655 6.098941 7.853613 6.862625 4.405110 19 C 6.840179 4.972823 4.702787 14.201574 3.854647 20 C 6.787301 4.587847 4.959860 13.510338 3.842455 21 C 6.101935 2.198886 1.322852 12.519039 3.526183 22 C 2.315797 6.493482 7.948831 7.761808 4.760197 23 C 7.360926 5.157952 5.022132 14.445947 4.320771 24 C 2.460633 6.875651 8.792442 5.387740 5.527067 25 C 6.532799 1.321996 1.355529 12.113491 4.072705 26 C 3.739855 8.073574 9.903199 4.831538 6.815541 27 C 2.842067 6.699916 8.797627 4.832293 5.589375 28 C 4.878063 8.966177 10.884458 3.509093 7.921491 29 C 4.226362 7.747403 9.885696 3.508811 6.890440 30 C 5.071045 8.819366 10.875548 2.595988 7.952718 31 C 6.474992 9.978998 12.060941 1.158047 9.282909 32 H 3.328710 4.933699 5.913548 10.941317 2.140811 33 H 3.035569 2.721108 4.204849 9.490068 2.159684 34 H 3.997295 3.302533 3.914456 11.068215 2.200611 35 H 2.751937 5.337230 7.093674 9.272349 2.809934 36 H 4.032507 5.492112 6.787154 11.025427 2.769148 37 H 3.215166 6.409172 7.848747 10.085244 3.494352 38 H 3.798430 2.055016 4.152597 9.742282 1.936750 39 H 5.212523 3.575987 4.907047 11.446027 2.725052 40 H 7.583231 5.776677 5.184916 15.052251 4.715167 41 H 7.523280 5.202275 5.604321 13.909066 4.717950 42 H 6.401581 3.226319 2.155171 13.074861 3.916614 43 H 3.358696 7.324082 8.676469 7.724958 5.770658 44 H 7.265920 2.101911 2.150991 12.362634 4.910844 45 H 4.092496 8.464393 10.136129 5.635981 7.100385 46 H 2.469763 5.934777 8.094386 5.651521 4.806302 47 H 5.842820 9.923045 11.779186 3.488884 8.902554 48 H 4.861652 7.895977 10.097156 3.487789 7.224968 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507537 2.889454 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840830 4.494069 17 C 3.548588 3.660851 1.395490 3.583349 4.888747 18 C 3.670975 4.425060 5.880442 4.269867 2.216360 19 C 4.441305 4.372698 2.449608 4.854233 5.829411 20 C 4.723097 4.816308 2.436797 4.643022 6.144930 21 C 4.797914 2.527942 3.431168 6.002952 5.393955 22 C 3.914108 4.506134 6.162235 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161953 6.512714 24 C 4.940059 5.572666 7.019697 5.312333 3.585328 25 C 5.598240 3.473855 4.010416 6.515956 6.180185 26 C 6.159291 6.718063 8.317127 6.569307 4.720262 27 C 5.225245 5.824716 7.024817 5.364660 4.127747 28 C 7.354410 7.857633 9.422490 7.643543 5.971441 29 C 6.588626 7.106440 8.299053 6.631693 5.513392 30 C 7.537522 8.025868 9.413645 7.669400 6.301427 31 C 8.921440 9.363841 10.722229 8.981403 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897596 4.203661 3.033423 35 H 2.160560 4.172268 3.510023 1.090488 2.737888 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722417 38 H 3.227527 2.449988 2.685904 3.766345 3.750256 39 H 3.735102 3.917189 2.133568 3.577498 4.908417 40 H 5.159418 5.044436 3.426072 5.645907 6.479878 41 H 5.604076 5.735670 3.423559 5.339431 6.999092 42 H 4.942017 2.860816 3.752146 6.229891 5.528750 43 H 4.948869 5.363844 7.158919 5.825763 3.494291 44 H 6.457709 4.456949 4.797637 7.243134 7.037786 45 H 6.334170 6.888156 8.583648 6.863392 4.839149 46 H 4.580898 5.215679 6.173650 4.623064 3.727994 47 H 8.291596 8.765655 10.410309 8.612320 6.866429 48 H 7.060375 7.543593 8.550333 6.972298 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767527 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402156 4.185294 6.869997 4.129254 4.805079 22 C 6.652198 7.247102 1.368375 8.007814 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910926 7.745814 1.475049 9.258181 9.116978 25 C 4.534317 4.153487 7.384583 5.130855 4.785854 26 C 9.125832 9.106617 2.508051 10.487311 10.473692 27 C 8.099327 7.516243 2.484396 9.395455 8.888561 28 C 10.321826 10.101027 3.778910 11.674713 11.479461 29 C 9.422822 8.687780 3.763815 10.700593 10.047393 30 C 10.454176 9.913476 4.266662 11.770943 11.286168 31 C 11.808175 11.139182 5.704587 13.109490 12.500499 32 H 2.765965 3.846650 4.315005 3.985917 4.811555 33 H 4.123121 4.471000 3.659857 5.449165 5.722601 34 H 2.942019 4.210123 4.680894 4.229877 5.209931 35 H 4.551443 3.774428 4.071499 5.567595 4.933467 36 H 3.381183 2.958794 5.335360 4.156250 3.803236 37 H 4.574383 4.589654 4.290031 5.532067 5.540544 38 H 3.962680 2.851451 4.917951 5.012591 4.165489 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656491 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335582 4.693698 7.095120 3.997585 5.204941 43 H 7.567753 8.282182 2.213694 8.914863 9.544957 44 H 5.408564 4.672782 8.125197 5.877514 5.188411 45 H 9.249258 9.498270 2.735439 10.614101 10.840233 46 H 7.330658 6.551162 2.673433 8.581856 7.912477 47 H 11.257844 11.134428 4.655183 12.619674 12.511553 48 H 9.762015 8.771668 4.633879 10.984096 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837809 0.000000 23 C 4.756559 8.826139 0.000000 24 C 7.934575 2.536670 9.768390 0.000000 25 C 2.091530 7.702329 5.217801 8.162974 0.000000 26 C 9.018391 3.022556 11.072186 1.401370 9.328382 27 C 8.100335 3.766768 9.714151 1.400860 7.980652 28 C 10.094723 4.404357 12.174966 2.421965 10.202554 29 C 9.281145 4.948095 10.948985 2.422034 8.982091 30 C 10.212524 5.203012 12.118534 2.791752 10.044380 31 C 11.474875 6.616760 13.395557 4.229693 11.163342 32 H 4.769750 4.230484 4.838650 5.697222 5.924841 33 H 3.245721 3.817282 6.102043 4.692560 3.888682 34 H 2.642745 4.444868 5.188090 5.972095 4.134697 35 H 6.321337 4.870030 5.694104 4.863486 6.510868 36 H 5.984519 5.798458 4.302507 6.375351 6.461749 37 H 6.875139 4.677804 5.930648 5.330804 7.535792 38 H 3.770865 5.622288 5.056985 5.623112 3.251000 39 H 4.680502 7.217179 3.372257 7.354248 4.238034 40 H 4.581419 8.524508 2.163060 9.986854 5.829519 41 H 5.641854 9.388824 2.141541 9.781188 5.300077 42 H 1.081185 6.861986 4.882256 8.273780 3.152447 43 H 7.557574 1.079923 9.796759 2.941686 8.488373 44 H 3.135873 8.551676 5.751255 8.775030 1.080506 45 H 9.162951 2.726928 11.317272 2.161999 9.694851 46 H 7.454999 4.031112 8.803347 2.146696 7.218947 47 H 10.969159 5.068154 13.169608 3.406309 11.139305 48 H 9.610340 5.890345 11.100753 3.406712 9.086292 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805511 6.152548 8.075689 7.531566 8.391764 33 H 5.792708 4.971713 6.892155 6.216028 7.073059 34 H 7.002941 6.439718 8.235329 7.760994 8.568243 35 H 6.183880 4.662453 7.124318 5.845808 6.978313 36 H 7.651096 6.349416 8.708748 7.584958 8.678819 37 H 6.461461 5.534600 7.555086 6.775342 7.690702 38 H 6.962009 5.267270 7.824806 6.357225 7.560737 39 H 8.745049 6.945559 9.631529 8.025166 9.310937 40 H 11.157772 10.230839 12.393540 11.562812 12.578045 41 H 11.162444 9.422358 12.094510 10.502149 11.793637 42 H 9.287837 8.600894 10.443786 9.836393 10.691895 43 H 2.916087 4.304255 4.246765 5.302428 5.276894 44 H 9.947153 8.448717 10.720510 9.341206 10.442406 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800989 0.000000 33 H 8.398690 3.329164 0.000000 34 H 9.946936 2.562137 1.782539 0.000000 35 H 8.226895 3.061649 4.269611 4.699687 0.000000 36 H 9.963389 2.502390 4.747986 4.521843 1.777480 37 H 9.003301 2.488096 4.909167 4.831489 1.774752 38 H 8.741214 4.038719 2.568015 3.507107 3.450681 39 H 10.467927 4.301061 4.513785 4.670730 3.444611 40 H 13.943085 4.520722 6.127513 4.696262 6.453727 41 H 12.943849 5.785757 6.577198 6.217359 5.484670 42 H 12.000942 4.678424 3.636454 2.534656 6.707180 43 H 6.618958 5.166569 4.632179 5.206708 5.932628 44 H 11.473259 6.864982 4.778305 5.186492 7.124819 45 H 4.587349 6.825809 5.997157 7.006937 6.639318 46 H 4.600700 5.592616 4.468178 5.939864 3.822047 47 H 2.674357 8.951056 7.786835 9.075386 8.139047 48 H 2.673183 8.067993 6.701712 8.300889 6.074180 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963818 4.801231 0.000000 39 H 3.095573 4.632688 2.389879 0.000000 40 H 4.975485 6.200920 5.988354 4.955792 0.000000 41 H 4.460489 6.230149 4.724754 2.501792 4.297665 42 H 6.205221 6.991481 4.582164 5.346230 4.212523 43 H 6.842709 5.654937 6.600616 8.272137 9.365422 44 H 7.148531 8.296894 3.768046 4.598897 6.604832 45 H 7.950844 6.661203 7.482061 9.248861 11.196746 46 H 5.533321 4.945264 4.346013 5.923678 9.468866 47 H 9.689033 8.460617 8.859060 10.691131 13.301383 48 H 7.840437 7.199059 6.449747 8.003792 11.902865 41 42 43 44 45 41 H 0.000000 42 H 6.127874 0.000000 43 H 10.431206 7.513234 0.000000 44 H 5.502915 4.168881 9.341031 0.000000 45 H 11.600604 9.310647 2.267042 10.392926 0.000000 46 H 8.400483 8.022891 4.774083 7.655398 4.295411 47 H 13.147643 11.271437 4.702729 11.667759 2.461252 48 H 10.446528 10.256086 6.322305 9.330910 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6608923870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 824. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000682 -0.000003137 -0.000001996 2 9 0.000000520 -0.000002415 -0.000000155 3 9 -0.000000316 0.000001274 0.000000614 4 8 -0.000000328 0.000001377 0.000000586 5 7 0.000000146 -0.000001169 0.000003010 6 7 0.000000315 -0.000000199 -0.000001448 7 7 -0.000000363 0.000000313 0.000004144 8 7 -0.000000189 -0.000001172 0.000005139 9 7 -0.000000525 0.000002723 -0.000001091 10 6 0.000000028 0.000000040 0.000000337 11 6 0.000000286 -0.000000455 -0.000001537 12 6 0.000000187 -0.000001369 0.000001467 13 6 -0.000000011 0.000000319 0.000000394 14 6 -0.000000045 0.000001055 -0.000002696 15 6 0.000000120 -0.000001103 -0.000001650 16 6 0.000000149 -0.000000896 0.000000264 17 6 -0.000000483 0.000001936 0.000000566 18 6 0.000000619 -0.000001056 -0.000001651 19 6 0.000000003 -0.000000598 0.000000108 20 6 -0.000000566 0.000002232 0.000000754 21 6 0.000000248 -0.000002012 0.000003880 22 6 0.000000696 -0.000002712 -0.000002193 23 6 -0.000000122 0.000000996 0.000000637 24 6 0.000000047 -0.000000327 -0.000001619 25 6 -0.000000265 0.000000045 0.000005250 26 6 0.000000088 -0.000001161 -0.000002130 27 6 -0.000000198 0.000001290 -0.000000766 28 6 0.000000221 -0.000000421 -0.000001766 29 6 -0.000000615 0.000002150 -0.000001029 30 6 -0.000000279 0.000001219 -0.000001228 31 6 -0.000000048 0.000002210 -0.000001357 32 1 0.000000390 -0.000001455 -0.000001903 33 1 0.000000195 -0.000001449 0.000001605 34 1 0.000000446 -0.000002601 0.000001046 35 1 -0.000000259 0.000002002 -0.000002420 36 1 -0.000000176 0.000001475 -0.000002720 37 1 0.000000109 0.000000649 -0.000004033 38 1 -0.000000427 0.000001554 0.000001898 39 1 -0.000000640 0.000002915 0.000000808 40 1 0.000000351 -0.000001596 0.000000071 41 1 -0.000000749 0.000003483 0.000001014 42 1 0.000000366 -0.000003200 0.000003521 43 1 0.000000894 -0.000003745 -0.000002057 44 1 -0.000000620 0.000001033 0.000006242 45 1 0.000000666 -0.000002445 -0.000002406 46 1 -0.000000308 0.000002003 -0.000000766 47 1 0.000000382 -0.000001025 -0.000002192 48 1 -0.000000622 0.000003429 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 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 0.000000321 RMS 0.000000083 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= -5.09D-11 DEPred=-1.08D-11 R= 4.73D+00 Trust test= 4.73D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00157 0.00249 0.00284 0.00474 0.00586 Eigenvalues --- 0.00853 0.00963 0.01303 0.01476 0.01508 Eigenvalues --- 0.01621 0.01837 0.01963 0.02089 0.02107 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02195 Eigenvalues --- 0.02204 0.02210 0.02217 0.02239 0.02244 Eigenvalues --- 0.02273 0.02282 0.02288 0.02310 0.02476 Eigenvalues --- 0.02504 0.02712 0.02770 0.02930 0.04078 Eigenvalues --- 0.04892 0.05170 0.05375 0.05635 0.05701 Eigenvalues --- 0.05732 0.05858 0.06695 0.06972 0.07159 Eigenvalues --- 0.07845 0.08450 0.08834 0.09247 0.12312 Eigenvalues --- 0.14168 0.14995 0.15265 0.15960 0.15996 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16019 Eigenvalues --- 0.16035 0.16048 0.16101 0.16302 0.17297 Eigenvalues --- 0.17735 0.20011 0.20571 0.20980 0.22061 Eigenvalues --- 0.22477 0.22761 0.23030 0.23714 0.24094 Eigenvalues --- 0.24233 0.24562 0.24924 0.25002 0.25182 Eigenvalues --- 0.25529 0.25975 0.26472 0.26920 0.27956 Eigenvalues --- 0.28514 0.29211 0.30070 0.31388 0.31782 Eigenvalues --- 0.32578 0.33840 0.34100 0.34151 0.34559 Eigenvalues --- 0.34574 0.34607 0.34957 0.35132 0.35269 Eigenvalues --- 0.35468 0.35485 0.35543 0.35628 0.35663 Eigenvalues --- 0.35704 0.35836 0.35948 0.36247 0.36581 Eigenvalues --- 0.37301 0.40172 0.41397 0.42233 0.42595 Eigenvalues --- 0.43013 0.43479 0.44425 0.46036 0.46172 Eigenvalues --- 0.46496 0.46808 0.47294 0.47550 0.47668 Eigenvalues --- 0.48139 0.49377 0.49837 0.50448 0.52283 Eigenvalues --- 0.52937 0.53340 0.55317 0.56540 0.60456 Eigenvalues --- 0.63509 0.66097 1.30162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.31436900D-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: 0.27861 0.72139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 -0.00000 0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 -0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 -0.00000 0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 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0.00000 1.92503 A55 2.13964 0.00000 -0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25226 -0.00000 -0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 -0.00000 0.00000 2.13463 A63 2.11791 -0.00000 -0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 -0.00000 0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 -0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 -0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 0.00000 -0.00000 -0.00000 -0.00000 2.10572 A73 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-2.94490 D43 1.25786 0.00000 -0.00000 -0.00000 -0.00000 1.25786 D44 -0.85342 0.00000 -0.00000 -0.00000 -0.00000 -0.85342 D45 -0.83210 -0.00000 -0.00000 -0.00000 -0.00000 -0.83210 D46 -2.91253 -0.00000 -0.00000 -0.00000 -0.00000 -2.91253 D47 1.25938 -0.00000 -0.00000 -0.00000 -0.00000 1.25938 D48 -3.04268 -0.00000 -0.00000 0.00000 -0.00000 -3.04268 D49 0.10015 -0.00000 -0.00000 0.00000 -0.00000 0.10015 D50 1.18218 0.00000 -0.00000 0.00000 -0.00000 1.18218 D51 -1.95817 0.00000 -0.00000 0.00000 -0.00000 -1.95817 D52 -0.93663 -0.00000 -0.00000 0.00000 0.00000 -0.93663 D53 2.20620 -0.00000 -0.00000 0.00000 -0.00000 2.20620 D54 1.10609 0.00000 0.00000 -0.00000 -0.00000 1.10609 D55 -0.99505 0.00000 0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08737 0.00000 0.00000 -0.00000 0.00000 -3.08737 D57 -1.06305 -0.00000 0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 -0.00000 0.00000 -0.00000 -0.00000 3.11899 D59 1.02667 -0.00000 0.00000 -0.00000 -0.00000 1.02667 D60 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D61 1.05316 0.00000 0.00000 -0.00000 -0.00000 1.05316 D62 -1.03916 0.00000 0.00000 -0.00000 0.00000 -1.03916 D63 1.86191 0.00000 0.00000 0.00000 0.00000 1.86191 D64 -1.28302 0.00000 0.00000 0.00000 0.00000 -1.28302 D65 -2.25663 0.00000 0.00000 0.00000 0.00000 -2.25663 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 2.96527 -0.00000 0.00000 0.00000 0.00000 2.96527 D69 0.00760 0.00000 0.00000 -0.00000 -0.00000 0.00760 D70 3.14044 0.00000 -0.00000 -0.00000 -0.00000 3.14044 D71 -3.13517 -0.00000 0.00000 -0.00000 -0.00000 -3.13517 D72 -0.00234 0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D74 0.00766 -0.00000 0.00000 0.00000 0.00000 0.00766 D75 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D76 -3.13276 0.00000 -0.00000 0.00000 -0.00000 -3.13276 D77 3.13596 0.00000 -0.00000 0.00000 0.00000 3.13596 D78 -0.00401 0.00000 -0.00000 0.00000 -0.00000 -0.00401 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13697 -0.00000 0.00000 -0.00000 0.00000 -3.13697 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 -0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 0.00000 0.00000 0.00516 D86 -3.12664 -0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95717 0.00000 0.00003 0.00001 0.00004 -2.95713 D90 0.18449 0.00000 0.00003 0.00001 0.00004 0.18453 D91 0.19257 0.00000 0.00003 0.00001 0.00004 0.19261 D92 -2.94895 0.00000 0.00003 0.00001 0.00004 -2.94891 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 -0.00219 -0.00000 -0.00000 0.00000 0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02107 0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00804 -0.00000 0.00000 0.00000 0.00000 0.00804 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13519 -0.00000 -0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 -0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 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 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.485910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550557 2.613069 2 9 0 -3.555511 -0.924501 1.740371 3 9 0 -6.938732 -0.986770 -1.491344 4 8 0 -0.783482 0.306943 -1.221737 5 7 0 -2.203948 2.004665 0.784563 6 7 0 1.569245 -1.036891 0.238651 7 7 0 -1.994794 2.742641 -0.325212 8 7 0 -3.829925 3.466261 0.764812 9 7 0 8.696935 0.780164 -1.731248 10 6 0 -1.506684 -0.179440 -0.116627 11 6 0 -0.867545 -1.537786 0.291039 12 6 0 -1.387875 0.834095 1.047027 13 6 0 -2.976268 -0.397497 -0.489793 14 6 0 -0.783492 -2.491103 -0.903675 15 6 0 0.498766 -1.349435 0.899630 16 6 0 -3.934639 -0.764448 0.453128 17 6 0 -3.420278 -0.237466 -1.803048 18 6 0 2.669162 -0.932603 1.066609 19 6 0 -5.270055 -0.968574 0.152849 20 6 0 -4.752029 -0.433266 -2.158137 21 6 0 -3.306806 2.438553 1.412964 22 6 0 2.416284 -1.173648 2.389636 23 6 0 -5.651807 -0.795553 -1.168971 24 6 0 3.973954 -0.574159 0.479409 25 6 0 -2.993648 3.608029 -0.292543 26 6 0 5.158127 -0.666369 1.223095 27 6 0 4.034358 -0.132070 -0.848491 28 6 0 6.375397 -0.316898 0.660540 29 6 0 5.247179 0.218409 -1.422428 30 6 0 6.421057 0.127665 -0.666456 31 6 0 7.681726 0.489083 -1.256175 32 1 0 -1.519433 -1.969353 1.057733 33 1 0 -0.343567 1.144352 1.131961 34 1 0 -1.718987 0.407363 1.993652 35 1 0 -0.125215 -2.073251 -1.666062 36 1 0 -1.773567 -2.651013 -1.336576 37 1 0 -0.383515 -3.455325 -0.583059 38 1 0 -1.026598 1.241783 -1.341635 39 1 0 -2.695064 0.039493 -2.559111 40 1 0 -5.980302 -1.249148 0.920327 41 1 0 -5.093591 -0.310051 -3.178668 42 1 0 -3.674883 1.985484 2.323023 43 1 0 3.095589 -1.143310 3.228599 44 1 0 -3.115189 4.364811 -1.054122 45 1 0 5.135383 -1.024852 2.246383 46 1 0 3.117512 -0.064892 -1.422026 47 1 0 7.289590 -0.391455 1.238433 48 1 0 5.290854 0.562709 -2.449582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531219 4.239656 6.295513 0.000000 5 N 4.975505 3.364565 6.045380 2.987512 0.000000 6 N 2.561245 5.341433 8.682227 3.077978 4.877096 7 N 5.885782 4.488919 6.301658 2.864203 1.349057 8 N 7.045052 4.506196 5.880850 4.817518 2.186425 9 N 9.345237 12.848363 15.737017 9.505885 11.254242 10 C 3.802578 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387171 3.818180 12 C 3.569797 2.876113 6.369528 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953232 4.138757 6.363596 2.816066 5.007971 15 C 1.744558 4.162280 7.820784 2.981266 4.309048 16 C 5.225260 1.351425 3.585384 3.725969 3.282244 17 C 6.219611 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261036 9.942721 4.323628 5.696867 19 C 6.536648 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144167 4.593007 21 C 5.820239 3.388094 5.775701 4.225231 1.341433 22 C 1.715280 6.012151 10.129821 5.047046 5.833050 23 C 7.480531 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642356 11.096885 5.128688 6.701487 25 C 7.009122 4.999226 6.173572 4.079878 2.086759 26 C 4.698481 8.732794 12.401808 6.498251 7.843908 27 C 4.972887 8.058304 11.025084 4.852178 6.793303 28 C 6.073749 10.007904 13.503531 7.428438 8.888768 29 C 6.290310 9.423210 12.245556 6.034649 7.973758 30 C 6.755956 10.316578 13.431544 7.228130 8.945351 31 C 8.189652 11.715502 14.696640 8.467237 10.207260 32 H 2.789401 2.388163 6.068943 3.304411 4.041782 33 H 3.266416 3.868707 7.410777 2.536666 2.078904 34 H 3.217477 2.282724 6.429194 3.350222 2.061178 35 H 4.400464 4.968937 6.901810 2.509196 5.191926 36 H 4.818618 3.952691 5.428867 3.121372 5.134179 37 H 3.891815 4.675998 7.063259 3.836997 5.915730 38 H 5.159586 4.537284 6.319984 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348243 3.909380 40 H 6.954117 2.580209 2.608369 5.832392 4.986640 41 H 8.326053 5.190393 2.590282 4.773604 5.423573 42 H 5.677797 2.970142 5.834072 4.872682 2.128586 43 H 2.451421 6.819078 11.090084 6.079138 6.630849 44 H 7.964972 5.998324 6.591666 4.683080 3.127525 45 H 4.424148 8.706190 12.639475 6.988169 8.073455 46 H 4.904785 7.434307 10.098650 3.923791 6.121278 47 H 6.774657 10.869788 14.500043 8.468453 9.801768 48 H 7.116453 9.900791 12.364542 6.202466 8.289210 6 7 8 9 10 6 N 0.000000 7 N 5.225435 0.000000 8 N 7.050266 2.253771 0.000000 9 N 7.614865 10.960900 13.052496 0.000000 10 C 3.212909 2.969901 4.411974 10.375051 0.000000 11 C 2.488290 4.469062 5.834436 10.046981 1.555570 12 C 3.591464 2.427744 3.601604 10.460646 1.547727 13 C 4.647702 3.294062 4.151071 11.797955 1.531821 14 C 2.992493 5.403142 6.895998 10.063030 2.546810 15 C 1.296341 4.946025 6.476625 8.869424 2.534462 16 C 5.514794 4.082705 4.243466 12.911777 2.561604 17 C 5.450041 3.618983 4.525407 12.160081 2.551318 18 C 1.380655 6.098940 7.853612 6.862625 4.405110 19 C 6.840179 4.972825 4.702789 14.201574 3.854647 20 C 6.787302 4.587848 4.959861 13.510340 3.842455 21 C 6.101933 2.198886 1.322852 12.519031 3.526184 22 C 2.315797 6.493484 7.948832 7.761807 4.760198 23 C 7.360926 5.157953 5.022133 14.445948 4.320771 24 C 2.460633 6.875648 8.792439 5.387740 5.527067 25 C 6.532797 1.321996 1.355529 12.113481 4.072705 26 C 3.739852 8.073592 9.903219 4.831538 6.815546 27 C 2.842070 6.699885 8.797595 4.832293 5.589367 28 C 4.878061 8.966191 10.884473 3.509093 7.921495 29 C 4.226365 7.747374 9.885665 3.508811 6.890433 30 C 5.071045 8.819359 10.875541 2.595989 7.952717 31 C 6.474992 9.978990 12.060932 1.158047 9.282908 32 H 3.328710 4.933699 5.913550 10.941318 2.140811 33 H 3.035568 2.721108 4.204848 9.490062 2.159684 34 H 3.997295 3.302533 3.914455 11.068211 2.200610 35 H 2.751939 5.337229 7.093674 9.272354 2.809934 36 H 4.032508 5.492112 6.787155 11.025432 2.769147 37 H 3.215167 6.409172 7.848748 10.085250 3.494352 38 H 3.798429 2.055016 4.152597 9.742278 1.936751 39 H 5.212524 3.575988 4.907047 11.446030 2.725052 40 H 7.583230 5.776679 5.184919 15.052250 4.715167 41 H 7.523280 5.202276 5.604321 13.909069 4.717950 42 H 6.401580 3.226319 2.155171 13.074854 3.916614 43 H 3.358696 7.324083 8.676470 7.724954 5.770659 44 H 7.265918 2.101911 2.150991 12.362624 4.910845 45 H 4.092490 8.464427 10.136168 5.635981 7.100394 46 H 2.469770 5.934722 8.094331 5.651521 4.806286 47 H 5.842817 9.923071 11.779215 3.488884 8.902561 48 H 4.861656 7.895931 10.097107 3.487789 7.224957 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494069 17 C 3.548588 3.660851 1.395490 3.583349 4.888747 18 C 3.670975 4.425060 5.880442 4.269867 2.216359 19 C 4.441305 4.372698 2.449608 4.854233 5.829411 20 C 4.723097 4.816308 2.436797 4.643022 6.144930 21 C 4.797915 2.527942 3.431169 6.002953 5.393955 22 C 3.914108 4.506136 6.162235 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161953 6.512714 24 C 4.940059 5.572664 7.019697 5.312335 3.585327 25 C 5.598241 3.473855 4.010418 6.515956 6.180185 26 C 6.159288 6.718076 8.317130 6.569296 4.720260 27 C 5.225249 5.824696 7.024812 5.364678 4.127749 28 C 7.354407 7.857643 9.422494 7.643535 5.971439 29 C 6.588630 7.106421 8.299049 6.631709 5.513394 30 C 7.537523 8.025864 9.413645 7.669404 6.301427 31 C 8.921441 9.363837 10.722228 8.981408 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189736 2.642438 34 H 2.721663 1.089878 2.897594 4.203660 3.033423 35 H 2.160560 4.172268 3.510023 1.090488 2.737889 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722417 38 H 3.227527 2.449987 2.685905 3.766345 3.750256 39 H 3.735102 3.917189 2.133568 3.577498 4.908417 40 H 5.159418 5.044436 3.426072 5.645907 6.479877 41 H 5.604076 5.735669 3.423559 5.339432 6.999092 42 H 4.942017 2.860816 3.752146 6.229892 5.528751 43 H 4.948869 5.363846 7.158919 5.825763 3.494292 44 H 6.457710 4.456949 4.797639 7.243135 7.037786 45 H 6.334163 6.888181 8.583654 6.863370 4.839144 46 H 4.580906 5.215642 6.173641 4.623097 3.727998 47 H 8.291592 8.765673 10.410314 8.612306 6.866426 48 H 7.060380 7.543564 8.550326 6.972323 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767527 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402157 4.185294 6.869997 4.129255 4.805079 22 C 6.652197 7.247103 1.368375 8.007814 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910926 7.745814 1.475049 9.258181 9.116979 25 C 4.534319 4.153489 7.384582 5.130858 4.785856 26 C 9.125835 9.106620 2.508050 10.487313 10.473694 27 C 8.099322 7.516241 2.484396 9.395452 8.888560 28 C 10.321829 10.101030 3.778910 11.674715 11.479464 29 C 9.422817 8.687778 3.763815 10.700590 10.047393 30 C 10.454175 9.913477 4.266661 11.770943 11.286169 31 C 11.808174 11.139184 5.704587 13.109490 12.500501 32 H 2.765964 3.846649 4.315004 3.985917 4.811555 33 H 4.123121 4.471001 3.659857 5.449165 5.722601 34 H 2.942017 4.210122 4.680894 4.229875 5.209929 35 H 4.551443 3.774429 4.071500 5.567596 4.933467 36 H 3.381183 2.958794 5.335360 4.156250 3.803236 37 H 4.574383 4.589654 4.290031 5.532067 5.540544 38 H 3.962681 2.851452 4.917951 5.012593 4.165490 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335582 4.693697 7.095119 3.997585 5.204939 43 H 7.567752 8.282183 2.213694 8.914862 9.544957 44 H 5.408567 4.672784 8.125196 5.877518 5.188414 45 H 9.249263 9.498274 2.735438 10.614103 10.840235 46 H 7.330649 6.551157 2.673433 8.581850 7.912474 47 H 11.257848 11.134433 4.655182 12.619677 12.511557 48 H 9.762008 8.771665 4.633878 10.984092 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837811 0.000000 23 C 4.756559 8.826139 0.000000 24 C 7.934572 2.536669 9.768390 0.000000 25 C 2.091530 7.702330 5.217803 8.162971 0.000000 26 C 9.018409 3.022558 11.072188 1.401369 9.328402 27 C 8.100307 3.766765 9.714150 1.400860 7.980620 28 C 10.094737 4.404358 12.174968 2.421965 10.202569 29 C 9.281118 4.948092 10.948984 2.422034 8.982059 30 C 10.212518 5.203011 12.118535 2.791751 10.044372 31 C 11.474867 6.616758 13.395558 4.229693 11.163333 32 H 4.769751 4.230483 4.838650 5.697222 5.924842 33 H 3.245721 3.817283 6.102043 4.692558 3.888682 34 H 2.642745 4.444870 5.188088 5.972094 4.134696 35 H 6.321337 4.870030 5.694105 4.863488 6.510868 36 H 5.984519 5.798458 4.302507 6.375353 6.461750 37 H 6.875139 4.677803 5.930648 5.330806 7.535793 38 H 3.770865 5.622289 5.056986 5.623111 3.250999 39 H 4.680502 7.217180 3.372257 7.354249 4.238034 40 H 4.581420 8.524507 2.163060 9.986853 5.829522 41 H 5.641853 9.388825 2.141541 9.781189 5.300079 42 H 1.081185 6.861988 4.882255 8.273778 3.152447 43 H 7.557575 1.079923 9.796759 2.941684 8.488373 44 H 3.135873 8.551678 5.751258 8.775027 1.080506 45 H 9.162987 2.726932 11.317274 2.161999 9.694889 46 H 7.454950 4.031108 8.803344 2.146696 7.218889 47 H 10.969185 5.068156 13.169611 3.406309 11.139333 48 H 9.610298 5.890341 11.100751 3.406711 9.086241 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152552 8.075686 7.531570 8.391764 33 H 5.792725 4.971687 6.892167 6.216004 7.073054 34 H 7.002954 6.439701 8.235338 7.760978 8.568239 35 H 6.183870 4.662473 7.124311 5.845826 6.978318 36 H 7.651085 6.349432 8.708741 7.584974 8.678823 37 H 6.461444 5.534625 7.555074 6.775365 7.690707 38 H 6.962019 5.267252 7.824814 6.357208 7.560734 39 H 8.745052 6.945558 9.631533 8.025165 9.310939 40 H 11.157773 10.230835 12.393541 11.562809 12.578044 41 H 11.162446 9.422359 12.094513 10.502151 11.793639 42 H 9.287855 8.600869 10.443799 9.836368 10.691889 43 H 2.916091 4.304249 4.246767 5.302421 5.276891 44 H 9.947173 8.448683 10.720526 9.341172 10.442398 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398684 3.329164 0.000000 34 H 9.946932 2.562137 1.782539 0.000000 35 H 8.226900 3.061649 4.269611 4.699687 0.000000 36 H 9.963394 2.502390 4.747986 4.521842 1.777480 37 H 9.003307 2.488096 4.909167 4.831489 1.774752 38 H 8.741211 4.038719 2.568015 3.507107 3.450681 39 H 10.467929 4.301061 4.513786 4.670728 3.444611 40 H 13.943084 4.520721 6.127512 4.696260 6.453727 41 H 12.943852 5.785757 6.577198 6.217357 5.484671 42 H 12.000935 4.678425 3.636454 2.534656 6.707180 43 H 6.618955 5.166569 4.632179 5.206710 5.932628 44 H 11.473250 6.864983 4.778305 5.186492 7.124819 45 H 4.587350 6.825801 5.997189 7.006961 6.639297 46 H 4.600700 5.592624 4.468131 5.939833 3.822086 47 H 2.674357 8.951051 7.786856 9.075403 8.139034 48 H 2.673183 8.068000 6.701676 8.300864 6.074208 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963818 4.801231 0.000000 39 H 3.095573 4.632688 2.389881 0.000000 40 H 4.975485 6.200920 5.988355 4.955792 0.000000 41 H 4.460490 6.230149 4.724755 2.501792 4.297665 42 H 6.205221 6.991482 4.582163 5.346228 4.212523 43 H 6.842709 5.654937 6.600617 8.272139 9.365421 44 H 7.148532 8.296895 3.768046 4.598899 6.604835 45 H 7.950823 6.661169 7.482080 9.248865 11.196749 46 H 5.533351 4.945310 4.345977 5.923673 9.468860 47 H 9.689019 8.460596 8.859075 10.691136 13.301386 48 H 7.840462 7.199095 6.449721 8.003789 11.902860 41 42 43 44 45 41 H 0.000000 42 H 6.127872 0.000000 43 H 10.431206 7.513236 0.000000 44 H 5.502917 4.168881 9.341031 0.000000 45 H 11.600605 9.310681 2.267055 10.392966 0.000000 46 H 8.400483 8.022847 4.774074 7.655337 4.295411 47 H 13.147646 11.271462 4.702733 11.667789 2.461253 48 H 10.446530 10.256047 6.322297 9.330855 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609333261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1537 403. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000789 -0.000003144 -0.000001976 2 9 0.000000515 -0.000002426 -0.000000115 3 9 -0.000000304 0.000001275 0.000000628 4 8 -0.000000314 0.000001405 0.000000665 5 7 0.000000013 -0.000001131 0.000003218 6 7 0.000000066 -0.000000183 -0.000001563 7 7 -0.000000291 0.000000275 0.000003930 8 7 -0.000000058 -0.000001308 0.000005338 9 7 -0.000000555 0.000002728 -0.000001080 10 6 -0.000000048 0.000000013 0.000000232 11 6 0.000000195 -0.000000459 -0.000001571 12 6 0.000000198 -0.000001449 0.000001482 13 6 -0.000000068 0.000000343 0.000000331 14 6 -0.000000040 0.000001042 -0.000002741 15 6 0.000000401 -0.000001071 -0.000001677 16 6 0.000000153 -0.000000865 0.000000119 17 6 -0.000000400 0.000001917 0.000000699 18 6 0.000000263 -0.000001129 -0.000001720 19 6 0.000000113 -0.000000611 0.000000265 20 6 -0.000000514 0.000002255 0.000000745 21 6 0.000000135 -0.000001997 0.000003889 22 6 0.000000651 -0.000002787 -0.000001874 23 6 -0.000000231 0.000000992 0.000000529 24 6 0.000000232 -0.000000305 -0.000001565 25 6 -0.000000334 0.000000140 0.000005202 26 6 0.000000403 -0.000001108 -0.000001976 27 6 -0.000000200 0.000001323 -0.000001118 28 6 0.000000143 -0.000000355 -0.000001834 29 6 -0.000000371 0.000002104 -0.000000960 30 6 -0.000000267 0.000001254 -0.000001312 31 6 -0.000000211 0.000002142 -0.000001265 32 1 0.000000402 -0.000001438 -0.000001906 33 1 0.000000210 -0.000001435 0.000001586 34 1 0.000000470 -0.000002576 0.000001044 35 1 -0.000000267 0.000001998 -0.000002393 36 1 -0.000000140 0.000001481 -0.000002698 37 1 0.000000108 0.000000660 -0.000004024 38 1 -0.000000439 0.000001526 0.000001888 39 1 -0.000000656 0.000002910 0.000000820 40 1 0.000000315 -0.000001600 0.000000064 41 1 -0.000000770 0.000003482 0.000000994 42 1 0.000000445 -0.000003128 0.000003427 43 1 0.000000893 -0.000003748 -0.000002061 44 1 -0.000000597 0.000001035 0.000006223 45 1 0.000000628 -0.000002365 -0.000002423 46 1 -0.000000355 0.000001933 -0.000000754 47 1 0.000000341 -0.000000968 -0.000002179 48 1 -0.000000650 0.000003354 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000027 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= 2.86D-11 DEPred=-3.49D-11 R=-8.22D-01 Trust test=-8.22D-01 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00097 0.00265 0.00325 0.00464 0.00579 Eigenvalues --- 0.00855 0.00959 0.01336 0.01495 0.01505 Eigenvalues --- 0.01614 0.01838 0.01956 0.02090 0.02107 Eigenvalues --- 0.02148 0.02154 0.02186 0.02191 0.02197 Eigenvalues --- 0.02203 0.02210 0.02217 0.02239 0.02253 Eigenvalues --- 0.02273 0.02282 0.02290 0.02309 0.02482 Eigenvalues --- 0.02504 0.02707 0.02753 0.02896 0.04078 Eigenvalues --- 0.04887 0.05158 0.05370 0.05636 0.05702 Eigenvalues --- 0.05734 0.05830 0.06718 0.07068 0.07182 Eigenvalues --- 0.07846 0.08483 0.08830 0.09241 0.12327 Eigenvalues --- 0.14109 0.14821 0.15178 0.15965 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16015 Eigenvalues --- 0.16034 0.16046 0.16099 0.16315 0.17283 Eigenvalues --- 0.17813 0.19965 0.20403 0.20625 0.22062 Eigenvalues --- 0.22459 0.22757 0.23058 0.23720 0.24092 Eigenvalues --- 0.24253 0.24603 0.24924 0.25002 0.25160 Eigenvalues --- 0.25565 0.25981 0.26486 0.27025 0.27977 Eigenvalues --- 0.28477 0.29197 0.30096 0.31375 0.31722 Eigenvalues --- 0.32510 0.33777 0.34118 0.34180 0.34557 Eigenvalues --- 0.34575 0.34621 0.34960 0.35029 0.35278 Eigenvalues --- 0.35467 0.35486 0.35546 0.35633 0.35659 Eigenvalues --- 0.35704 0.35849 0.35938 0.36260 0.36589 Eigenvalues --- 0.37319 0.40133 0.41480 0.42180 0.42627 Eigenvalues --- 0.42945 0.43455 0.44435 0.46063 0.46225 Eigenvalues --- 0.46553 0.46898 0.47326 0.47516 0.47691 Eigenvalues --- 0.48144 0.49321 0.49969 0.50627 0.52293 Eigenvalues --- 0.52933 0.53393 0.55323 0.56574 0.60583 Eigenvalues --- 0.63527 0.66082 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.64685178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68234 0.31766 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 -0.00000 0.00000 0.00000 2.04941 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 -0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 0.00000 -0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92103 0.00000 -0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 -0.00000 -0.00000 0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 -0.00000 -0.00000 0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 -0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 -0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 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0.00000 0.00000 1.92503 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 0.00000 -0.00000 -0.00000 -0.00000 2.10963 A59 2.25226 0.00000 0.00000 -0.00000 0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 -0.00000 0.00000 2.08191 A62 2.13463 0.00000 -0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A65 2.07988 0.00000 -0.00000 0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 -0.00000 0.00000 0.00000 2.12475 A68 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A73 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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=-4.394013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757914 -1.550553 2.613071 2 9 0 -3.555512 -0.924506 1.740369 3 9 0 -6.938729 -0.986769 -1.491351 4 8 0 -0.783480 0.306950 -1.221731 5 7 0 -2.203952 2.004665 0.784570 6 7 0 1.569246 -1.036888 0.238652 7 7 0 -1.994794 2.742646 -0.325201 8 7 0 -3.829940 3.466250 0.764809 9 7 0 8.696938 0.780152 -1.731255 10 6 0 -1.506684 -0.179436 -0.116623 11 6 0 -0.867544 -1.537783 0.291041 12 6 0 -1.387878 0.834096 1.047034 13 6 0 -2.976266 -0.397495 -0.489793 14 6 0 -0.783492 -2.491099 -0.903674 15 6 0 0.498768 -1.349432 0.899631 16 6 0 -3.934638 -0.764450 0.453126 17 6 0 -3.420275 -0.237459 -1.803048 18 6 0 2.669164 -0.932601 1.066609 19 6 0 -5.270054 -0.968576 0.152844 20 6 0 -4.752026 -0.433260 -2.158139 21 6 0 -3.306820 2.438544 1.412961 22 6 0 2.416287 -1.173645 2.389636 23 6 0 -5.651804 -0.795551 -1.168976 24 6 0 3.973956 -0.574159 0.479408 25 6 0 -2.993653 3.608028 -0.292538 26 6 0 5.158128 -0.666359 1.223096 27 6 0 4.034361 -0.132083 -0.848496 28 6 0 6.375398 -0.316892 0.660540 29 6 0 5.247182 0.218394 -1.422435 30 6 0 6.421059 0.127659 -0.666460 31 6 0 7.681728 0.489074 -1.256181 32 1 0 -1.519432 -1.969351 1.057735 33 1 0 -0.343571 1.144355 1.131970 34 1 0 -1.718991 0.407362 1.993657 35 1 0 -0.125215 -2.073246 -1.666061 36 1 0 -1.773566 -2.651009 -1.336574 37 1 0 -0.383513 -3.455321 -0.583059 38 1 0 -1.026596 1.241790 -1.341627 39 1 0 -2.695061 0.039503 -2.559108 40 1 0 -5.980302 -1.249154 0.920321 41 1 0 -5.093586 -0.310042 -3.178670 42 1 0 -3.674902 1.985468 2.323016 43 1 0 3.095592 -1.143309 3.228599 44 1 0 -3.115193 4.364811 -1.054116 45 1 0 5.135383 -1.024832 2.246388 46 1 0 3.117516 -0.064912 -1.422034 47 1 0 7.289591 -0.391440 1.238435 48 1 0 5.290858 0.562683 -2.449592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445130 0.000000 3 F 8.740849 4.679107 0.000000 4 O 4.531216 4.239656 6.295513 0.000000 5 N 4.975504 3.364567 6.045378 2.987512 0.000000 6 N 2.561245 5.341435 8.682226 3.077977 4.877099 7 N 5.885780 4.488923 6.301661 2.864204 1.349057 8 N 7.045054 4.506192 5.880833 4.817513 2.186425 9 N 9.345237 12.848368 15.737015 9.505885 11.254253 10 C 3.802577 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351364 2.387171 3.818180 12 C 3.569796 2.876114 6.369528 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826808 14 C 3.953233 4.138752 6.363593 2.816067 5.007971 15 C 1.744557 4.162281 7.820785 2.981265 4.309049 16 C 5.225262 1.351425 3.585384 3.725969 3.282244 17 C 6.219612 3.611942 3.610837 2.754450 3.633501 18 C 2.535012 6.261039 9.942721 4.323626 5.696871 19 C 6.536651 2.337056 2.342687 4.862691 4.317432 20 C 7.373752 4.107473 2.352159 4.144167 4.593005 21 C 5.820242 3.388089 5.775687 4.225227 1.341433 22 C 1.715280 6.012154 10.129822 5.047043 5.833053 23 C 7.480534 3.588225 1.340398 4.991880 4.852343 24 C 3.981054 7.642360 11.096884 5.128687 6.701494 25 C 7.009121 4.999226 6.173567 4.079876 2.086759 26 C 4.698480 8.732797 12.401808 6.498248 7.843909 27 C 4.972888 8.058308 11.025083 4.852180 6.793317 28 C 6.073749 10.007907 13.503530 7.428435 8.888771 29 C 6.290311 9.423214 12.245554 6.034651 7.973772 30 C 6.755956 10.316581 13.431543 7.228130 8.945360 31 C 8.189652 11.715506 14.696638 8.467237 10.207270 32 H 2.789402 2.388161 6.068945 3.304412 4.041781 33 H 3.266413 3.868708 7.410776 2.536666 2.078904 34 H 3.217478 2.282725 6.429194 3.350222 2.061178 35 H 4.400465 4.968934 6.901806 2.509197 5.191926 36 H 4.818618 3.952685 5.428863 3.121374 5.134178 37 H 3.891817 4.675993 7.063257 3.836998 5.915729 38 H 5.159582 4.537284 6.319984 0.973348 2.547324 39 H 6.418936 4.489454 4.494670 2.348243 3.909378 40 H 6.954120 2.580209 2.608369 5.832392 4.986640 41 H 8.326054 5.190393 2.590282 4.773604 5.423571 42 H 5.677802 2.970132 5.834051 4.872677 2.128586 43 H 2.451421 6.819082 11.090087 6.079136 6.630851 44 H 7.964970 5.998325 6.591662 4.683078 3.127525 45 H 4.424147 8.706192 12.639475 6.988164 8.073451 46 H 4.904786 7.434312 10.098648 3.923796 6.121297 47 H 6.774657 10.869791 14.500042 8.468450 9.801769 48 H 7.116454 9.900797 12.364540 6.202470 8.289228 6 7 8 9 10 6 N 0.000000 7 N 5.225437 0.000000 8 N 7.050269 2.253771 0.000000 9 N 7.614865 10.960907 13.052513 0.000000 10 C 3.212910 2.969903 4.411968 10.375054 0.000000 11 C 2.488290 4.469063 5.834431 10.046981 1.555569 12 C 3.591468 2.427744 3.601603 10.460655 1.547727 13 C 4.647702 3.294065 4.151060 11.797956 1.531821 14 C 2.992492 5.403145 6.895990 10.063027 2.546810 15 C 1.296341 4.946025 6.476625 8.869424 2.534462 16 C 5.514795 4.082709 4.243457 12.911779 2.561604 17 C 5.450040 3.618985 4.525392 12.160079 2.551318 18 C 1.380655 6.098941 7.853618 6.862625 4.405111 19 C 6.840179 4.972829 4.702777 14.201575 3.854647 20 C 6.787301 4.587851 4.959843 13.510337 3.842455 21 C 6.101938 2.198886 1.322851 12.519048 3.526178 22 C 2.315797 6.493482 7.948839 7.761807 4.760198 23 C 7.360925 5.157957 5.022117 14.445947 4.320771 24 C 2.460633 6.875650 8.792448 5.387740 5.527068 25 C 6.532799 1.321996 1.355529 12.113493 4.072703 26 C 3.739853 8.073589 9.903224 4.831538 6.815546 27 C 2.842069 6.699896 8.797612 4.832293 5.589371 28 C 4.878061 8.966190 10.884482 3.509093 7.921495 29 C 4.226364 7.747385 9.885683 3.508811 6.890437 30 C 5.071045 8.819365 10.875555 2.595989 7.952719 31 C 6.474993 9.978997 12.060948 1.158047 9.282910 32 H 3.328710 4.933700 5.913544 10.941318 2.140811 33 H 3.035573 2.721106 4.204851 9.490073 2.159685 34 H 3.997300 3.302533 3.914456 11.068221 2.200611 35 H 2.751939 5.337232 7.093667 9.272352 2.809934 36 H 4.032507 5.492115 6.787144 11.025429 2.769147 37 H 3.215166 6.409174 7.848741 10.085246 3.494352 38 H 3.798428 2.055017 4.152592 9.742281 1.936751 39 H 5.212522 3.575989 4.907032 11.446027 2.725052 40 H 7.583231 5.776683 5.184908 15.052252 4.715167 41 H 7.523279 5.202279 5.604302 13.909064 4.717950 42 H 6.401585 3.226319 2.155171 13.074873 3.916608 43 H 3.358696 7.324082 8.676479 7.724955 5.770659 44 H 7.265919 2.101911 2.150991 12.362634 4.910843 45 H 4.092492 8.464419 10.136168 5.635981 7.100393 46 H 2.469769 5.934740 8.094352 5.651522 4.806292 47 H 5.842817 9.923066 11.779221 3.488885 8.902560 48 H 4.861655 7.895948 10.097130 3.487790 7.224962 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902238 3.059859 0.000000 15 C 1.507536 2.889456 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840826 4.494069 17 C 3.548589 3.660851 1.395490 3.583349 4.888747 18 C 3.670975 4.425064 5.880443 4.269867 2.216360 19 C 4.441305 4.372698 2.449608 4.854229 5.829412 20 C 4.723098 4.816307 2.436798 4.643021 6.144930 21 C 4.797910 2.527942 3.431159 6.002946 5.393956 22 C 3.914108 4.506138 6.162236 4.777045 2.434727 23 C 5.056847 5.074200 2.788950 5.161950 6.512715 24 C 4.940059 5.572670 7.019698 5.312333 3.585327 25 C 5.598239 3.473855 4.010415 6.515954 6.180185 26 C 6.159288 6.718078 8.317130 6.569298 4.720260 27 C 5.225248 5.824707 7.024814 5.364672 4.127749 28 C 7.354408 7.857646 9.422493 7.643536 5.971439 29 C 6.588629 7.106433 8.299050 6.631703 5.513393 30 C 7.537523 8.025872 9.413646 7.669402 6.301427 31 C 8.921441 9.363845 10.722229 8.981405 7.721564 32 H 1.095001 2.806552 2.643471 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189737 2.642440 34 H 2.721663 1.089878 2.897595 4.203660 3.033426 35 H 2.160560 4.172270 3.510020 1.090488 2.737889 36 H 2.170087 4.239846 2.691068 1.092347 3.443576 37 H 2.162241 4.697345 4.010158 1.092017 2.722418 38 H 3.227527 2.449987 2.685905 3.766346 3.750254 39 H 3.735104 3.917188 2.133568 3.577500 4.908417 40 H 5.159417 5.044436 3.426072 5.645903 6.479878 41 H 5.604077 5.735668 3.423559 5.339431 6.999092 42 H 4.942012 2.860816 3.752132 6.229882 5.528752 43 H 4.948869 5.363848 7.158920 5.825762 3.494292 44 H 6.457708 4.456949 4.797637 7.243132 7.037785 45 H 6.334164 6.888179 8.583653 6.863375 4.839145 46 H 4.580904 5.215658 6.173643 4.623088 3.727997 47 H 8.291592 8.765674 10.410313 8.612308 6.866426 48 H 7.060379 7.543579 8.550328 6.972315 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634368 6.767526 0.000000 19 C 1.383897 2.789575 7.991711 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402148 4.185281 6.870004 4.129243 4.805064 22 C 6.652200 7.247102 1.368375 8.007816 8.521452 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910927 7.745813 1.475049 9.258182 9.116977 25 C 4.534317 4.153482 7.384585 5.130855 4.785849 26 C 9.125836 9.106618 2.508050 10.487314 10.473693 27 C 8.099325 7.516240 2.484396 9.395453 8.888558 28 C 10.321830 10.101028 3.778910 11.674716 11.479462 29 C 9.422820 8.687777 3.763815 10.700591 10.047391 30 C 10.454176 9.913475 4.266661 11.770944 11.286167 31 C 11.808176 11.139182 5.704587 13.109491 12.500499 32 H 2.765965 3.846652 4.315004 3.985918 4.811558 33 H 4.123121 4.471000 3.659862 5.449165 5.722601 34 H 2.942018 4.210122 4.680900 4.229875 5.209929 35 H 4.551440 3.774426 4.071500 5.567591 4.933464 36 H 3.381177 2.958795 5.335360 4.156244 3.803235 37 H 4.574380 4.589654 4.290030 5.532064 5.540544 38 H 3.962681 2.851453 4.917949 5.012593 4.165490 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656492 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335566 4.693681 7.095129 3.997566 5.204920 43 H 7.567755 8.282183 2.213694 8.914866 9.544958 44 H 5.408566 4.672779 8.125198 5.877517 5.188408 45 H 9.249264 9.498272 2.735438 10.614104 10.840234 46 H 7.330652 6.551157 2.673434 8.581852 7.912473 47 H 11.257849 11.134431 4.655182 12.619678 12.511554 48 H 9.762010 8.771664 4.633878 10.984093 10.096354 21 22 23 24 25 21 C 0.000000 22 C 6.837818 0.000000 23 C 4.756545 8.826141 0.000000 24 C 7.934583 2.536670 9.768390 0.000000 25 C 2.091530 7.702332 5.217798 8.162976 0.000000 26 C 9.018416 3.022557 11.072187 1.401369 9.328402 27 C 8.100324 3.766765 9.714149 1.400860 7.980633 28 C 10.094746 4.404357 12.174967 2.421965 10.202572 29 C 9.281136 4.948093 10.948983 2.422034 8.982074 30 C 10.212532 5.203011 12.118534 2.791751 10.044381 31 C 11.474883 6.616759 13.395557 4.229693 11.163344 32 H 4.769746 4.230483 4.838652 5.697222 5.924840 33 H 3.245724 3.817285 6.102043 4.692565 3.888682 34 H 2.642746 4.444874 5.188088 5.972101 4.134697 35 H 6.321331 4.870030 5.694100 4.863487 6.510866 36 H 5.984509 5.798458 4.302504 6.375352 6.461746 37 H 6.875133 4.677803 5.930646 5.330804 7.535790 38 H 3.770861 5.622286 5.056986 5.623110 3.250997 39 H 4.680490 7.217179 3.372257 7.354247 4.238027 40 H 4.581409 8.524511 2.163060 9.986855 5.829521 41 H 5.641838 9.388825 2.141541 9.781187 5.300070 42 H 1.081185 6.861998 4.882235 8.273791 3.152447 43 H 7.557585 1.079923 9.796761 2.941685 8.488376 44 H 3.135873 8.551678 5.751254 8.775031 1.080506 45 H 9.162989 2.726931 11.317274 2.161999 9.694884 46 H 7.454970 4.031109 8.803343 2.146696 7.218909 47 H 10.969192 5.068156 13.169610 3.406309 11.139333 48 H 9.610320 5.890343 11.100750 3.406712 9.086261 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805508 6.152551 8.075687 7.531569 8.391764 33 H 5.792727 4.971703 6.892171 6.216020 7.073064 34 H 7.002958 6.439713 8.235343 7.760990 8.568248 35 H 6.183872 4.662467 7.124312 5.845820 6.978316 36 H 7.651087 6.349427 8.708742 7.584969 8.678821 37 H 6.461447 5.534617 7.555075 6.775357 7.690703 38 H 6.962015 5.267257 7.824811 6.357214 7.560735 39 H 8.745049 6.945556 9.631530 8.025163 9.310936 40 H 11.157775 10.230837 12.393543 11.562810 12.578046 41 H 11.162444 9.422356 12.094510 10.502147 11.793635 42 H 9.287865 8.600887 10.443812 9.836388 10.691906 43 H 2.916090 4.304251 4.246766 5.302423 5.276891 44 H 9.947171 8.448696 10.720527 9.341186 10.442406 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398695 3.329162 0.000000 34 H 9.946942 2.562135 1.782539 0.000000 35 H 8.226898 3.061650 4.269614 4.699688 0.000000 36 H 9.963392 2.502390 4.747986 4.521841 1.777480 37 H 9.003303 2.488096 4.909168 4.831489 1.774751 38 H 8.741213 4.038719 2.568014 3.507107 3.450682 39 H 10.467926 4.301064 4.513785 4.670728 3.444611 40 H 13.943086 4.520722 6.127513 4.696260 6.453722 41 H 12.943848 5.785760 6.577197 6.217357 5.484668 42 H 12.000954 4.678417 3.636459 2.534656 6.707173 43 H 6.618956 5.166569 4.632181 5.206714 5.932628 44 H 11.473259 6.864982 4.778305 5.186492 7.124817 45 H 4.587350 6.825802 5.997186 7.006961 6.639302 46 H 4.600700 5.592622 4.468152 5.939848 3.822075 47 H 2.674358 8.951052 7.786858 9.075406 8.139036 48 H 2.673183 8.067998 6.701695 8.300878 6.074199 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963820 4.801232 0.000000 39 H 3.095577 4.632690 2.389880 0.000000 40 H 4.975479 6.200916 5.988356 4.955792 0.000000 41 H 4.460490 6.230149 4.724755 2.501792 4.297665 42 H 6.205207 6.991473 4.582159 5.346214 4.212505 43 H 6.842709 5.654937 6.600614 8.272137 9.365425 44 H 7.148529 8.296893 3.768045 4.598892 6.604836 45 H 7.950827 6.661176 7.482073 9.248863 11.196751 46 H 5.533343 4.945296 4.345987 5.923672 9.468862 47 H 9.689021 8.460599 8.859070 10.691132 13.301387 48 H 7.840454 7.199083 6.449729 8.003787 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127853 0.000000 43 H 10.431206 7.513249 0.000000 44 H 5.502910 4.168881 9.341032 0.000000 45 H 11.600603 9.310688 2.267052 10.392959 0.000000 46 H 8.400480 8.022868 4.774077 7.655356 4.295411 47 H 13.147643 11.271473 4.702732 11.667787 2.461253 48 H 10.446525 10.256070 6.322299 9.330875 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610382962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 1537 403. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000774 -0.000003184 -0.000001967 2 9 0.000000494 -0.000002408 -0.000000143 3 9 -0.000000291 0.000001283 0.000000632 4 8 -0.000000352 0.000001423 0.000000687 5 7 0.000000021 -0.000001165 0.000003044 6 7 0.000000125 -0.000000224 -0.000001567 7 7 -0.000000346 0.000000110 0.000003877 8 7 -0.000000021 -0.000001141 0.000005357 9 7 -0.000000425 0.000002785 -0.000001128 10 6 0.000000018 0.000000001 0.000000274 11 6 0.000000166 -0.000000458 -0.000001547 12 6 0.000000183 -0.000001397 0.000001459 13 6 -0.000000110 0.000000367 0.000000396 14 6 -0.000000038 0.000001017 -0.000002756 15 6 0.000000302 -0.000001073 -0.000001691 16 6 0.000000181 -0.000000871 0.000000146 17 6 -0.000000458 0.000001924 0.000000647 18 6 0.000000341 -0.000001131 -0.000001682 19 6 0.000000102 -0.000000598 0.000000227 20 6 -0.000000480 0.000002261 0.000000771 21 6 0.000000193 -0.000001986 0.000003948 22 6 0.000000684 -0.000002750 -0.000001914 23 6 -0.000000250 0.000000975 0.000000536 24 6 0.000000148 -0.000000313 -0.000001595 25 6 -0.000000363 0.000000095 0.000005298 26 6 0.000000378 -0.000001145 -0.000001980 27 6 -0.000000195 0.000001331 -0.000001076 28 6 0.000000235 -0.000000319 -0.000001986 29 6 -0.000000261 0.000002134 -0.000000869 30 6 -0.000000086 0.000001309 -0.000001376 31 6 -0.000000618 0.000002004 -0.000001094 32 1 0.000000424 -0.000001427 -0.000001944 33 1 0.000000186 -0.000001424 0.000001595 34 1 0.000000462 -0.000002594 0.000001023 35 1 -0.000000259 0.000002008 -0.000002396 36 1 -0.000000125 0.000001478 -0.000002688 37 1 0.000000117 0.000000665 -0.000004020 38 1 -0.000000420 0.000001547 0.000001873 39 1 -0.000000635 0.000002888 0.000000827 40 1 0.000000322 -0.000001591 0.000000068 41 1 -0.000000773 0.000003472 0.000000995 42 1 0.000000439 -0.000003123 0.000003461 43 1 0.000000890 -0.000003727 -0.000002065 44 1 -0.000000589 0.000001025 0.000006213 45 1 0.000000632 -0.000002401 -0.000002436 46 1 -0.000000367 0.000001968 -0.000000739 47 1 0.000000313 -0.000001004 -0.000002203 48 1 -0.000000667 0.000003385 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001710 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 0.000000048 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= 2.96D-11 DEPred=-4.39D-12 R=-6.73D+00 Trust test=-6.73D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00123 0.00257 0.00379 0.00480 0.00574 Eigenvalues --- 0.00869 0.00958 0.01302 0.01483 0.01503 Eigenvalues --- 0.01611 0.01839 0.01943 0.02090 0.02108 Eigenvalues --- 0.02148 0.02154 0.02185 0.02190 0.02196 Eigenvalues --- 0.02203 0.02210 0.02217 0.02239 0.02253 Eigenvalues --- 0.02273 0.02282 0.02288 0.02310 0.02474 Eigenvalues --- 0.02504 0.02686 0.02753 0.02876 0.04078 Eigenvalues --- 0.04888 0.05135 0.05367 0.05636 0.05702 Eigenvalues --- 0.05736 0.05829 0.06708 0.06987 0.07057 Eigenvalues --- 0.07813 0.08427 0.08814 0.09242 0.12245 Eigenvalues --- 0.14113 0.14977 0.15235 0.15961 0.15995 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16015 Eigenvalues --- 0.16035 0.16045 0.16099 0.16298 0.17278 Eigenvalues --- 0.17697 0.19909 0.20514 0.21048 0.22060 Eigenvalues --- 0.22472 0.22763 0.23044 0.23724 0.24089 Eigenvalues --- 0.24233 0.24602 0.24926 0.25000 0.25136 Eigenvalues --- 0.25483 0.25971 0.26498 0.26961 0.27961 Eigenvalues --- 0.28466 0.29204 0.30177 0.31357 0.31757 Eigenvalues --- 0.32527 0.33774 0.34101 0.34199 0.34559 Eigenvalues --- 0.34574 0.34636 0.34960 0.35040 0.35255 Eigenvalues --- 0.35460 0.35485 0.35526 0.35626 0.35674 Eigenvalues --- 0.35702 0.35845 0.35936 0.36277 0.36574 Eigenvalues --- 0.37276 0.40104 0.41124 0.42191 0.42573 Eigenvalues --- 0.43008 0.43487 0.44424 0.46028 0.46135 Eigenvalues --- 0.46532 0.46829 0.47289 0.47514 0.47679 Eigenvalues --- 0.48146 0.49349 0.49834 0.50395 0.52343 Eigenvalues --- 0.52937 0.53305 0.55315 0.56562 0.60504 Eigenvalues --- 0.63387 0.65966 1.30259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.93299873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47209 0.52791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 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 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.255374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757909 -1.550563 2.613066 2 9 0 -3.555509 -0.924498 1.740372 3 9 0 -6.938736 -0.986766 -1.491338 4 8 0 -0.783483 0.306940 -1.221742 5 7 0 -2.203944 2.004664 0.784562 6 7 0 1.569244 -1.036893 0.238649 7 7 0 -1.994795 2.742637 -0.325216 8 7 0 -3.829917 3.466265 0.764819 9 7 0 8.696934 0.780172 -1.731242 10 6 0 -1.506684 -0.179442 -0.116630 11 6 0 -0.867546 -1.537789 0.291035 12 6 0 -1.387872 0.834093 1.047024 13 6 0 -2.976268 -0.397498 -0.489794 14 6 0 -0.783493 -2.491105 -0.903680 15 6 0 0.498765 -1.349439 0.899627 16 6 0 -3.934639 -0.764446 0.453129 17 6 0 -3.420280 -0.237467 -1.803049 18 6 0 2.669161 -0.932606 1.066608 19 6 0 -5.270056 -0.968570 0.152852 20 6 0 -4.752033 -0.433267 -2.158136 21 6 0 -3.306797 2.438556 1.412968 22 6 0 2.416282 -1.173652 2.389635 23 6 0 -5.651809 -0.795550 -1.168968 24 6 0 3.973953 -0.574159 0.479410 25 6 0 -2.993645 3.608029 -0.292542 26 6 0 5.158125 -0.666361 1.223099 27 6 0 4.034358 -0.132077 -0.848493 28 6 0 6.375394 -0.316889 0.660545 29 6 0 5.247179 0.218405 -1.422428 30 6 0 6.421056 0.127669 -0.666453 31 6 0 7.681725 0.489089 -1.256170 32 1 0 -1.519435 -1.969356 1.057728 33 1 0 -0.343563 1.144349 1.131955 34 1 0 -1.718982 0.407361 1.993649 35 1 0 -0.125214 -2.073253 -1.666066 36 1 0 -1.773567 -2.651013 -1.336582 37 1 0 -0.383517 -3.455327 -0.583064 38 1 0 -1.026600 1.241780 -1.341640 39 1 0 -2.695067 0.039489 -2.559113 40 1 0 -5.980302 -1.249142 0.920332 41 1 0 -5.093595 -0.310053 -3.178666 42 1 0 -3.674870 1.985489 2.323031 43 1 0 3.095586 -1.143316 3.228598 44 1 0 -3.115189 4.364810 -1.054121 45 1 0 5.135379 -1.024839 2.246389 46 1 0 3.117514 -0.064905 -1.422030 47 1 0 7.289587 -0.391439 1.238441 48 1 0 5.290856 0.562699 -2.449584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531221 4.239656 6.295513 0.000000 5 N 4.975504 3.364563 6.045380 2.987512 0.000000 6 N 2.561245 5.341432 8.682228 3.077979 4.877093 7 N 5.885784 4.488915 6.301654 2.864202 1.349057 8 N 7.045050 4.506195 5.880857 4.817521 2.186425 9 N 9.345237 12.848360 15.737020 9.505885 11.254235 10 C 3.802578 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114779 6.351364 2.387171 3.818180 12 C 3.569797 2.876112 6.369529 2.406340 1.450895 13 C 4.990128 2.363660 4.129343 2.416669 2.826808 14 C 3.953232 4.138760 6.363598 2.816065 5.007971 15 C 1.744558 4.162279 7.820784 2.981268 4.309047 16 C 5.225257 1.351425 3.585384 3.725968 3.282243 17 C 6.219610 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261033 9.942720 4.323629 5.696863 19 C 6.536645 2.337056 2.342687 4.862691 4.317431 20 C 7.373749 4.107473 2.352159 4.144167 4.593009 21 C 5.820236 3.388094 5.775708 4.225234 1.341433 22 C 1.715280 6.012147 10.129819 5.047048 5.833047 23 C 7.480529 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642353 11.096885 5.128690 6.701482 25 C 7.009122 4.999223 6.173572 4.079880 2.086759 26 C 4.698481 8.732790 12.401808 6.498251 7.843899 27 C 4.972888 8.058302 11.025087 4.852180 6.793302 28 C 6.073749 10.007899 13.503532 7.428438 8.888759 29 C 6.290310 9.423208 12.245559 6.034650 7.973755 30 C 6.755956 10.316574 13.431546 7.228131 8.945344 31 C 8.189652 11.715499 14.696643 8.467237 10.207252 32 H 2.789401 2.388164 6.068941 3.304411 4.041782 33 H 3.266417 3.868707 7.410777 2.536666 2.078904 34 H 3.217473 2.282724 6.429196 3.350221 2.061178 35 H 4.400463 4.968941 6.901815 2.509195 5.191926 36 H 4.818618 3.952697 5.428870 3.121369 5.134179 37 H 3.891815 4.676001 7.063260 3.836996 5.915730 38 H 5.159588 4.537283 6.319983 0.973348 2.547325 39 H 6.418936 4.489454 4.494670 2.348243 3.909383 40 H 6.954113 2.580209 2.608369 5.832392 4.986638 41 H 8.326051 5.190393 2.590282 4.773604 5.423575 42 H 5.677792 2.970145 5.834083 4.872685 2.128586 43 H 2.451421 6.819074 11.090082 6.079141 6.630845 44 H 7.964973 5.998320 6.591664 4.683082 3.127525 45 H 4.424148 8.706185 12.639474 6.988169 8.073444 46 H 4.904785 7.434307 10.098653 3.923795 6.121281 47 H 6.774657 10.869783 14.500043 8.468453 9.801757 48 H 7.116454 9.900791 12.364546 6.202468 8.289209 6 7 8 9 10 6 N 0.000000 7 N 5.225434 0.000000 8 N 7.050263 2.253771 0.000000 9 N 7.614865 10.960896 13.052486 0.000000 10 C 3.212908 2.969900 4.411976 10.375050 0.000000 11 C 2.488290 4.469061 5.834438 10.046981 1.555570 12 C 3.591461 2.427744 3.601604 10.460639 1.547727 13 C 4.647702 3.294059 4.151075 11.797955 1.531821 14 C 2.992494 5.403141 6.896001 10.063032 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534462 16 C 5.514794 4.082701 4.243469 12.911775 2.561604 17 C 5.450042 3.618981 4.525414 12.160083 2.551318 18 C 1.380655 6.098940 7.853607 6.862625 4.405110 19 C 6.840179 4.972821 4.702793 14.201574 3.854647 20 C 6.787303 4.587845 4.959870 13.510343 3.842455 21 C 6.101930 2.198886 1.322852 12.519020 3.526186 22 C 2.315797 6.493484 7.948827 7.761807 4.760198 23 C 7.360926 5.157950 5.022140 14.445950 4.320771 24 C 2.460633 6.875646 8.792432 5.387740 5.527066 25 C 6.532796 1.321996 1.355529 12.113475 4.072706 26 C 3.739853 8.073587 9.903207 4.831538 6.815544 27 C 2.842070 6.699887 8.797594 4.832293 5.589367 28 C 4.878061 8.966185 10.884461 3.509093 7.921493 29 C 4.226365 7.747374 9.885662 3.508811 6.890433 30 C 5.071045 8.819356 10.875532 2.595989 7.952716 31 C 6.474993 9.978987 12.060923 1.158047 9.282906 32 H 3.328710 4.933699 5.913552 10.941318 2.140811 33 H 3.035563 2.721110 4.204847 9.490053 2.159684 34 H 3.997289 3.302533 3.914455 11.068202 2.200610 35 H 2.751939 5.337228 7.093678 9.272356 2.809934 36 H 4.032508 5.492110 6.787160 11.025433 2.769147 37 H 3.215169 6.409171 7.848751 10.085254 3.494352 38 H 3.798430 2.055016 4.152600 9.742278 1.936750 39 H 5.212525 3.575988 4.907056 11.446033 2.725052 40 H 7.583230 5.776674 5.184921 15.052249 4.715167 41 H 7.523282 5.202275 5.604331 13.909074 4.717950 42 H 6.401575 3.226319 2.155171 13.074840 3.916618 43 H 3.358696 7.324084 8.676464 7.724954 5.770658 44 H 7.265918 2.101911 2.150991 12.362620 4.910845 45 H 4.092491 8.464420 10.136153 5.635981 7.100392 46 H 2.469769 5.934728 8.094335 5.651521 4.806288 47 H 5.842818 9.923063 11.779200 3.488884 8.902558 48 H 4.861655 7.895934 10.097107 3.487789 7.224957 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059862 0.000000 15 C 1.507537 2.889453 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840833 4.494068 17 C 3.548587 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425056 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854237 5.829410 20 C 4.723097 4.816308 2.436797 4.643023 6.144930 21 C 4.797917 2.527943 3.431174 6.002956 5.393953 22 C 3.914108 4.506133 6.162234 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161955 6.512714 24 C 4.940059 5.572659 7.019697 5.312336 3.585327 25 C 5.598242 3.473855 4.010419 6.515958 6.180185 26 C 6.159289 6.718068 8.317129 6.569300 4.720261 27 C 5.225248 5.824693 7.024813 5.364676 4.127749 28 C 7.354408 7.857635 9.422493 7.643538 5.971439 29 C 6.588630 7.106417 8.299050 6.631708 5.513393 30 C 7.537523 8.025858 9.413645 7.669406 6.301427 31 C 8.921441 9.363830 10.722228 8.981409 7.721564 32 H 1.095001 2.806555 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721663 1.089878 2.897595 4.203661 3.033420 35 H 2.160560 4.172267 3.510025 1.090488 2.737888 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766343 3.750257 39 H 3.735101 3.917190 2.133568 3.577496 4.908418 40 H 5.159419 5.044436 3.426072 5.645911 6.479876 41 H 5.604075 5.735670 3.423559 5.339432 6.999092 42 H 4.942020 2.860816 3.752153 6.229897 5.528748 43 H 4.948869 5.363843 7.158918 5.825763 3.494292 44 H 6.457710 4.456950 4.797639 7.243135 7.037786 45 H 6.334164 6.888172 8.583652 6.863375 4.839145 46 H 4.580904 5.215643 6.173643 4.623093 3.727997 47 H 8.291593 8.765663 10.410313 8.612311 6.866427 48 H 7.060380 7.543562 8.550328 6.972321 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767528 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402161 4.185301 6.869991 4.129260 4.805087 22 C 6.652195 7.247102 1.368375 8.007811 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745816 1.475049 9.258180 9.116980 25 C 4.534317 4.153492 7.384580 5.130856 4.785859 26 C 9.125832 9.106621 2.508050 10.487311 10.473695 27 C 8.099322 7.516244 2.484396 9.395453 8.888563 28 C 10.321826 10.101031 3.778910 11.674713 11.479465 29 C 9.422817 8.687781 3.763815 10.700591 10.047397 30 C 10.454173 9.913479 4.266661 11.770943 11.286172 31 C 11.808173 11.139186 5.704587 13.109490 12.500504 32 H 2.765964 3.846647 4.315004 3.985916 4.811553 33 H 4.123121 4.471001 3.659852 5.449165 5.722602 34 H 2.942018 4.210123 4.680888 4.229875 5.209930 35 H 4.551447 3.774431 4.071500 5.567600 4.933471 36 H 3.381188 2.958793 5.335361 4.156255 3.803236 37 H 4.574386 4.589653 4.290033 5.532070 5.540544 38 H 3.962680 2.851452 4.917952 5.012591 4.165489 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335589 4.693706 7.095111 3.997594 5.204951 43 H 7.567749 8.282182 2.213694 8.914859 9.544956 44 H 5.408564 4.672786 8.125196 5.877515 5.188415 45 H 9.249260 9.498274 2.735438 10.614101 10.840235 46 H 7.330650 6.551160 2.673433 8.581852 7.912478 47 H 11.257845 11.134433 4.655182 12.619675 12.511558 48 H 9.762009 8.771669 4.633878 10.984094 10.096361 21 22 23 24 25 21 C 0.000000 22 C 6.837804 0.000000 23 C 4.756566 8.826138 0.000000 24 C 7.934565 2.536669 9.768391 0.000000 25 C 2.091530 7.702329 5.217803 8.162968 0.000000 26 C 9.018396 3.022557 11.072188 1.401369 9.328394 27 C 8.100304 3.766765 9.714152 1.400860 7.980621 28 C 10.094724 4.404357 12.174968 2.421965 10.202561 29 C 9.281113 4.948093 10.948986 2.422034 8.982059 30 C 10.212508 5.203011 12.118536 2.791751 10.044368 31 C 11.474857 6.616758 13.395560 4.229693 11.163328 32 H 4.769754 4.230483 4.838648 5.697222 5.924842 33 H 3.245720 3.817281 6.102043 4.692551 3.888682 34 H 2.642745 4.444864 5.188090 5.972086 4.134696 35 H 6.321340 4.870030 5.694109 4.863488 6.510870 36 H 5.984525 5.798458 4.302510 6.375354 6.461751 37 H 6.875142 4.677804 5.930649 5.330809 7.535794 38 H 3.770867 5.622291 5.056985 5.623112 3.251001 39 H 4.680509 7.217181 3.372257 7.354252 4.238039 40 H 4.581423 8.524504 2.163060 9.986852 5.829520 41 H 5.641862 9.388825 2.141541 9.781192 5.300082 42 H 1.081185 6.861978 4.882266 8.273768 3.152447 43 H 7.557568 1.079923 9.796757 2.941684 8.488372 44 H 3.135873 8.551678 5.751257 8.775025 1.080506 45 H 9.162971 2.726931 11.317273 2.161999 9.694879 46 H 7.454952 4.031109 8.803346 2.146696 7.218896 47 H 10.969170 5.068156 13.169611 3.406309 11.139323 48 H 9.610296 5.890342 11.100754 3.406711 9.086244 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805508 6.152552 8.075687 7.531569 8.391764 33 H 5.792715 4.971683 6.892157 6.215999 7.073046 34 H 7.002944 6.439696 8.235328 7.760972 8.568231 35 H 6.183873 4.662471 7.124313 5.845825 6.978319 36 H 7.651089 6.349431 8.708744 7.584973 8.678825 37 H 6.461451 5.534625 7.555080 6.775366 7.690710 38 H 6.962018 5.267255 7.824813 6.357211 7.560734 39 H 8.745054 6.945562 9.631535 8.025169 9.310942 40 H 11.157771 10.230836 12.393539 11.562809 12.578043 41 H 11.162448 9.422363 12.094515 10.502155 11.793643 42 H 9.287839 8.600863 10.443783 9.836362 10.691877 43 H 2.916090 4.304250 4.246766 5.302422 5.276891 44 H 9.947167 8.448686 10.720520 9.341174 10.442395 45 H 1.084503 3.404051 2.133948 3.875354 3.386131 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398676 3.329166 0.000000 34 H 9.946924 2.562138 1.782539 0.000000 35 H 8.226901 3.061649 4.269608 4.699687 0.000000 36 H 9.963396 2.502391 4.747985 4.521844 1.777480 37 H 9.003311 2.488096 4.909166 4.831489 1.774752 38 H 8.741210 4.038719 2.568015 3.507107 3.450680 39 H 10.467932 4.301059 4.513786 4.670730 3.444612 40 H 13.943083 4.520721 6.127512 4.696260 6.453732 41 H 12.943856 5.785754 6.577199 6.217358 5.484674 42 H 12.000922 4.678428 3.636452 2.534655 6.707185 43 H 6.618955 5.166569 4.632178 5.206704 5.932628 44 H 11.473246 6.864984 4.778306 5.186492 7.124821 45 H 4.587350 6.825802 5.997178 7.006949 6.639301 46 H 4.600700 5.592623 4.468131 5.939831 3.822081 47 H 2.674357 8.951052 7.786845 9.075391 8.139037 48 H 2.673183 8.067999 6.701673 8.300860 6.074205 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801231 0.000000 39 H 3.095568 4.632685 2.389881 0.000000 40 H 4.975492 6.200924 5.988354 4.955792 0.000000 41 H 4.460488 6.230148 4.724755 2.501792 4.297665 42 H 6.205229 6.991486 4.582166 5.346237 4.212531 43 H 6.842709 5.654938 6.600619 8.272139 9.365417 44 H 7.148532 8.296896 3.768048 4.598903 6.604832 45 H 7.950828 6.661178 7.482078 9.248866 11.196745 46 H 5.533347 4.945305 4.345983 5.923677 9.468861 47 H 9.689023 8.460603 8.859073 10.691138 13.301383 48 H 7.840459 7.199093 6.449724 8.003794 11.902861 41 42 43 44 45 41 H 0.000000 42 H 6.127884 0.000000 43 H 10.431206 7.513225 0.000000 44 H 5.502920 4.168881 9.341031 0.000000 45 H 11.600606 9.310663 2.267053 10.392957 0.000000 46 H 8.400487 8.022847 4.774076 7.655346 4.295411 47 H 13.147648 11.271443 4.702732 11.667780 2.461253 48 H 10.446535 10.256043 6.322298 9.330860 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609687699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3366. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000758 -0.000003142 -0.000002002 2 9 0.000000520 -0.000002436 -0.000000142 3 9 -0.000000305 0.000001270 0.000000616 4 8 -0.000000291 0.000001418 0.000000658 5 7 0.000000105 -0.000001148 0.000003145 6 7 0.000000152 -0.000000175 -0.000001513 7 7 -0.000000241 0.000000376 0.000004124 8 7 -0.000000180 -0.000001340 0.000005211 9 7 -0.000000541 0.000002710 -0.000001099 10 6 -0.000000082 0.000000043 0.000000255 11 6 0.000000246 -0.000000451 -0.000001554 12 6 0.000000205 -0.000001399 0.000001479 13 6 -0.000000055 0.000000329 0.000000361 14 6 -0.000000037 0.000001041 -0.000002713 15 6 0.000000282 -0.000001109 -0.000001651 16 6 0.000000152 -0.000000874 0.000000150 17 6 -0.000000419 0.000001928 0.000000667 18 6 0.000000428 -0.000001111 -0.000001681 19 6 0.000000113 -0.000000621 0.000000233 20 6 -0.000000541 0.000002255 0.000000741 21 6 0.000000144 -0.000002018 0.000003837 22 6 0.000000661 -0.000002750 -0.000002012 23 6 -0.000000215 0.000000986 0.000000564 24 6 0.000000139 -0.000000311 -0.000001579 25 6 -0.000000292 0.000000100 0.000005211 26 6 0.000000290 -0.000001102 -0.000002029 27 6 -0.000000183 0.000001306 -0.000001012 28 6 0.000000166 -0.000000380 -0.000001801 29 6 -0.000000475 0.000002100 -0.000000992 30 6 -0.000000260 0.000001240 -0.000001302 31 6 -0.000000162 0.000002174 -0.000001275 32 1 0.000000395 -0.000001435 -0.000001897 33 1 0.000000194 -0.000001448 0.000001588 34 1 0.000000465 -0.000002583 0.000001046 35 1 -0.000000264 0.000001999 -0.000002406 36 1 -0.000000153 0.000001479 -0.000002705 37 1 0.000000106 0.000000653 -0.000004029 38 1 -0.000000442 0.000001536 0.000001882 39 1 -0.000000654 0.000002932 0.000000819 40 1 0.000000323 -0.000001609 0.000000064 41 1 -0.000000764 0.000003491 0.000000997 42 1 0.000000400 -0.000003177 0.000003450 43 1 0.000000889 -0.000003751 -0.000002053 44 1 -0.000000604 0.000001046 0.000006231 45 1 0.000000646 -0.000002380 -0.000002402 46 1 -0.000000331 0.000001955 -0.000000760 47 1 0.000000352 -0.000000987 -0.000002175 48 1 -0.000000642 0.000003369 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000064 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= -2.00D-11 DEPred=-1.26D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00087 0.00229 0.00271 0.00457 0.00632 Eigenvalues --- 0.00873 0.00973 0.01353 0.01497 0.01517 Eigenvalues --- 0.01613 0.01840 0.01970 0.02090 0.02109 Eigenvalues --- 0.02148 0.02154 0.02187 0.02191 0.02199 Eigenvalues --- 0.02204 0.02210 0.02217 0.02239 0.02261 Eigenvalues --- 0.02273 0.02282 0.02291 0.02309 0.02491 Eigenvalues --- 0.02508 0.02688 0.02772 0.02950 0.04075 Eigenvalues --- 0.04898 0.05220 0.05381 0.05636 0.05710 Eigenvalues --- 0.05742 0.05844 0.06720 0.07104 0.07528 Eigenvalues --- 0.07858 0.08472 0.08901 0.09252 0.12545 Eigenvalues --- 0.14322 0.15073 0.15353 0.15970 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16009 0.16019 Eigenvalues --- 0.16039 0.16045 0.16100 0.16309 0.17329 Eigenvalues --- 0.17779 0.20124 0.20495 0.21115 0.22056 Eigenvalues --- 0.22493 0.22762 0.23082 0.23721 0.24108 Eigenvalues --- 0.24247 0.24595 0.24925 0.25004 0.25203 Eigenvalues --- 0.25499 0.25986 0.26554 0.26951 0.27986 Eigenvalues --- 0.28610 0.29194 0.30152 0.31437 0.31837 Eigenvalues --- 0.32574 0.33858 0.34105 0.34241 0.34564 Eigenvalues --- 0.34575 0.34645 0.34964 0.35115 0.35304 Eigenvalues --- 0.35465 0.35485 0.35554 0.35631 0.35675 Eigenvalues --- 0.35708 0.35848 0.35943 0.36280 0.36612 Eigenvalues --- 0.37370 0.40223 0.41353 0.42213 0.42720 Eigenvalues --- 0.43079 0.43499 0.44455 0.46067 0.46228 Eigenvalues --- 0.46608 0.46897 0.47327 0.47574 0.47701 Eigenvalues --- 0.48159 0.49418 0.50083 0.50618 0.52314 Eigenvalues --- 0.52940 0.53368 0.55355 0.56562 0.60689 Eigenvalues --- 0.63565 0.66012 1.30395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-9.56117263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52479 0.47521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 -0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 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0.00000 1.92503 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 -0.00000 -0.00000 0.00000 0.00000 2.10963 A59 2.25226 0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 -0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 0.00000 -0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 0.00000 -0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 -0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 -0.00000 -0.00000 0.00000 0.00000 2.07696 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 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0.00000 -0.82131 D7 1.30076 -0.00000 0.00000 0.00000 0.00000 1.30076 D8 3.02896 -0.00000 -0.00000 -0.00001 -0.00001 3.02895 D9 0.01402 -0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01988 -0.00000 -0.00000 -0.00001 -0.00001 -1.01989 D11 1.05748 -0.00000 -0.00000 -0.00001 -0.00001 1.05747 D12 3.12683 -0.00000 -0.00000 -0.00001 -0.00001 3.12682 D13 1.96648 -0.00000 -0.00001 -0.00001 -0.00002 1.96646 D14 -2.23935 -0.00000 -0.00001 -0.00001 -0.00002 -2.23937 D15 -0.17000 -0.00000 -0.00001 -0.00001 -0.00002 -0.17002 D16 -0.01983 0.00000 -0.00000 -0.00000 -0.00000 -0.01983 D17 3.12895 -0.00000 -0.00000 0.00000 0.00000 3.12895 D18 -3.01907 0.00000 0.00000 0.00001 0.00001 -3.01906 D19 0.12971 0.00000 0.00000 0.00001 0.00001 0.12972 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D22 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 -0.00000 -0.00000 -0.00000 -3.13489 D24 -0.00406 -0.00000 -0.00000 -0.00000 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3.13596 D78 -0.00401 0.00000 -0.00000 -0.00000 -0.00000 -0.00401 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 -0.00000 0.00000 -0.00000 0.00000 -3.13697 D81 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 -0.00000 -0.00000 0.00000 0.00000 -3.13967 D83 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D86 -3.12664 -0.00000 -0.00000 0.00000 0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95714 0.00000 -0.00000 0.00001 0.00001 -2.95713 D90 0.18452 -0.00000 -0.00000 0.00001 0.00001 0.18454 D91 0.19261 -0.00000 -0.00000 0.00001 0.00001 0.19262 D92 -2.94892 -0.00000 -0.00000 0.00001 0.00001 -2.94890 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 -0.00219 0.00000 -0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 0.00000 0.00000 0.02108 D103 0.00804 -0.00000 -0.00000 0.00000 -0.00000 0.00804 D104 -3.12059 0.00000 -0.00000 0.00000 0.00000 -3.12058 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.872007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757915 -1.550551 2.613073 2 9 0 -3.555512 -0.924504 1.740370 3 9 0 -6.938728 -0.986772 -1.491350 4 8 0 -0.783480 0.306948 -1.221731 5 7 0 -2.203952 2.004667 0.784567 6 7 0 1.569246 -1.036887 0.238654 7 7 0 -1.994792 2.742647 -0.325205 8 7 0 -3.829942 3.466249 0.764799 9 7 0 8.696937 0.780153 -1.731256 10 6 0 -1.506684 -0.179436 -0.116622 11 6 0 -0.867544 -1.537782 0.291045 12 6 0 -1.387879 0.834098 1.047033 13 6 0 -2.976266 -0.397495 -0.489792 14 6 0 -0.783492 -2.491100 -0.903669 15 6 0 0.498768 -1.349430 0.899634 16 6 0 -3.934638 -0.764450 0.453127 17 6 0 -3.420274 -0.237461 -1.803047 18 6 0 2.669164 -0.932600 1.066610 19 6 0 -5.270054 -0.968577 0.152845 20 6 0 -4.752025 -0.433264 -2.158139 21 6 0 -3.306822 2.438544 1.412955 22 6 0 2.416288 -1.173644 2.389638 23 6 0 -5.651803 -0.795554 -1.168975 24 6 0 3.973957 -0.574158 0.479408 25 6 0 -2.993653 3.608027 -0.292546 26 6 0 5.158131 -0.666377 1.223091 27 6 0 4.034358 -0.132065 -0.848490 28 6 0 6.375400 -0.316909 0.660533 29 6 0 5.247179 0.218412 -1.422429 30 6 0 6.421059 0.127660 -0.666460 31 6 0 7.681727 0.489075 -1.256182 32 1 0 -1.519432 -1.969349 1.057739 33 1 0 -0.343571 1.144357 1.131968 34 1 0 -1.718992 0.407366 1.993657 35 1 0 -0.125215 -2.073249 -1.666056 36 1 0 -1.773567 -2.651010 -1.336569 37 1 0 -0.383514 -3.455322 -0.583052 38 1 0 -1.026596 1.241788 -1.341628 39 1 0 -2.695060 0.039500 -2.559108 40 1 0 -5.980301 -1.249154 0.920322 41 1 0 -5.093585 -0.310047 -3.178670 42 1 0 -3.674906 1.985470 2.323009 43 1 0 3.095594 -1.143307 3.228600 44 1 0 -3.115192 4.364809 -1.054124 45 1 0 5.135388 -1.024864 2.246378 46 1 0 3.117511 -0.064881 -1.422023 47 1 0 7.289595 -0.391471 1.238424 48 1 0 5.290853 0.562716 -2.449582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445132 0.000000 3 F 8.740850 4.679107 0.000000 4 O 4.531217 4.239656 6.295513 0.000000 5 N 4.975507 3.364568 6.045379 2.987511 0.000000 6 N 2.561245 5.341435 8.682226 3.077976 4.877099 7 N 5.885781 4.488925 6.301664 2.864204 1.349058 8 N 7.045057 4.506192 5.880830 4.817511 2.186425 9 N 9.345237 12.848368 15.737014 9.505884 11.254252 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351364 2.387171 3.818180 12 C 3.569799 2.876114 6.369528 2.406340 1.450895 13 C 4.990132 2.363660 4.129343 2.416668 2.826808 14 C 3.953232 4.138751 6.363592 2.816068 5.007971 15 C 1.744557 4.162281 7.820785 2.981265 4.309049 16 C 5.225263 1.351425 3.585384 3.725969 3.282245 17 C 6.219613 3.611942 3.610837 2.754450 3.633500 18 C 2.535012 6.261040 9.942721 4.323625 5.696872 19 C 6.536652 2.337056 2.342687 4.862691 4.317433 20 C 7.373753 4.107473 2.352159 4.144168 4.593005 21 C 5.820245 3.388088 5.775683 4.225225 1.341433 22 C 1.715280 6.012156 10.129823 5.047044 5.833055 23 C 7.480535 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642360 11.096884 5.128686 6.701494 25 C 7.009124 4.999227 6.173567 4.079874 2.086759 26 C 4.698480 8.732799 12.401808 6.498250 7.843918 27 C 4.972887 8.058306 11.025082 4.852175 6.793307 28 C 6.073749 10.007909 13.503530 7.428437 8.888779 29 C 6.290310 9.423212 12.245552 6.034647 7.973763 30 C 6.755955 10.316581 13.431542 7.228129 8.945359 31 C 8.189651 11.715506 14.696637 8.467236 10.207269 32 H 2.789402 2.388160 6.068945 3.304412 4.041781 33 H 3.266416 3.868708 7.410776 2.536666 2.078904 34 H 3.217481 2.282726 6.429195 3.350222 2.061178 35 H 4.400464 4.968933 6.901805 2.509198 5.191926 36 H 4.818618 3.952684 5.428862 3.121374 5.134178 37 H 3.891816 4.675992 7.063255 3.836998 5.915729 38 H 5.159583 4.537285 6.319985 0.973348 2.547323 39 H 6.418937 4.489454 4.494670 2.348243 3.909377 40 H 6.954121 2.580209 2.608369 5.832392 4.986641 41 H 8.326055 5.190393 2.590282 4.773604 5.423571 42 H 5.677806 2.970130 5.834046 4.872675 2.128586 43 H 2.451421 6.819084 11.090088 6.079136 6.630854 44 H 7.964972 5.998326 6.591663 4.683077 3.127525 45 H 4.424148 8.706197 12.639475 6.988168 8.073467 46 H 4.904785 7.434307 10.098646 3.923787 6.121278 47 H 6.774657 10.869794 14.500043 8.468453 9.801781 48 H 7.116453 9.900793 12.364537 6.202464 8.289213 6 7 8 9 10 6 N 0.000000 7 N 5.225436 0.000000 8 N 7.050269 2.253771 0.000000 9 N 7.614864 10.960904 13.052513 0.000000 10 C 3.212909 2.969903 4.411967 10.375053 0.000000 11 C 2.488290 4.469063 5.834430 10.046981 1.555570 12 C 3.591469 2.427744 3.601603 10.460655 1.547727 13 C 4.647702 3.294067 4.151058 11.797955 1.531821 14 C 2.992492 5.403145 6.895988 10.063028 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534463 16 C 5.514794 4.082711 4.243455 12.911778 2.561604 17 C 5.450040 3.618987 4.525387 12.160078 2.551318 18 C 1.380655 6.098941 7.853620 6.862625 4.405111 19 C 6.840179 4.972832 4.702775 14.201574 3.854647 20 C 6.787300 4.587853 4.959839 13.510336 3.842455 21 C 6.101938 2.198886 1.322851 12.519048 3.526177 22 C 2.315797 6.493484 7.948842 7.761806 4.760199 23 C 7.360925 5.157959 5.022113 14.445946 4.320771 24 C 2.460633 6.875650 8.792450 5.387740 5.527068 25 C 6.532798 1.321996 1.355529 12.113490 4.072702 26 C 3.739852 8.073597 9.903236 4.831538 6.815548 27 C 2.842071 6.699884 8.797601 4.832293 5.589367 28 C 4.878060 8.966196 10.884492 3.509093 7.921497 29 C 4.226365 7.747374 9.885673 3.508811 6.890434 30 C 5.071045 8.819362 10.875555 2.595989 7.952719 31 C 6.474992 9.978994 12.060948 1.158047 9.282909 32 H 3.328710 4.933701 5.913543 10.941318 2.140811 33 H 3.035573 2.721106 4.204852 9.490073 2.159684 34 H 3.997300 3.302533 3.914456 11.068221 2.200611 35 H 2.751938 5.337232 7.093666 9.272352 2.809934 36 H 4.032507 5.492116 6.787141 11.025430 2.769147 37 H 3.215167 6.409174 7.848739 10.085247 3.494352 38 H 3.798427 2.055017 4.152591 9.742279 1.936751 39 H 5.212522 3.575990 4.907028 11.446025 2.725052 40 H 7.583231 5.776686 5.184907 15.052251 4.715167 41 H 7.523278 5.202280 5.604297 13.909063 4.717950 42 H 6.401586 3.226319 2.155171 13.074875 3.916606 43 H 3.358696 7.324083 8.676483 7.724954 5.770660 44 H 7.265917 2.101911 2.150991 12.362631 4.910843 45 H 4.092489 8.464434 10.136188 5.635981 7.100397 46 H 2.469771 5.934717 8.094330 5.651521 4.806285 47 H 5.842816 9.923078 11.779237 3.488884 8.902564 48 H 4.861657 7.895929 10.097111 3.487789 7.224957 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059858 0.000000 15 C 1.507536 2.889456 3.861676 2.489880 0.000000 16 C 3.167235 3.064974 1.393639 3.840825 4.494069 17 C 3.548589 3.660851 1.395490 3.583349 4.888747 18 C 3.670975 4.425065 5.880443 4.269866 2.216360 19 C 4.441304 4.372698 2.449608 4.854228 5.829412 20 C 4.723098 4.816307 2.436798 4.643021 6.144930 21 C 4.797909 2.527942 3.431156 6.002944 5.393957 22 C 3.914108 4.506140 6.162237 4.777044 2.434727 23 C 5.056847 5.074201 2.788950 5.161949 6.512715 24 C 4.940059 5.572671 7.019697 5.312333 3.585327 25 C 5.598239 3.473855 4.010414 6.515953 6.180185 26 C 6.159287 6.718085 8.317131 6.569293 4.720260 27 C 5.225249 5.824700 7.024811 5.364678 4.127750 28 C 7.354407 7.857652 9.422494 7.643531 5.971438 29 C 6.588630 7.106426 8.299048 6.631709 5.513394 30 C 7.537523 8.025872 9.413645 7.669402 6.301427 31 C 8.921441 9.363845 10.722228 8.981406 7.721564 32 H 1.095001 2.806552 2.643472 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189737 2.642440 34 H 2.721664 1.089878 2.897595 4.203661 3.033427 35 H 2.160560 4.172270 3.510020 1.090488 2.737889 36 H 2.170087 4.239846 2.691068 1.092347 3.443576 37 H 2.162241 4.697345 4.010157 1.092017 2.722418 38 H 3.227527 2.449987 2.685906 3.766346 3.750254 39 H 3.735104 3.917188 2.133568 3.577500 4.908417 40 H 5.159417 5.044437 3.426072 5.645901 6.479878 41 H 5.604077 5.735668 3.423559 5.339431 6.999092 42 H 4.942010 2.860816 3.752128 6.229880 5.528753 43 H 4.948869 5.363850 7.158921 5.825762 3.494292 44 H 6.457708 4.456949 4.797637 7.243132 7.037785 45 H 6.334162 6.888191 8.583655 6.863365 4.839143 46 H 4.580907 5.215644 6.173638 4.623100 3.727999 47 H 8.291591 8.765683 10.410316 8.612302 6.866426 48 H 7.060381 7.543568 8.550324 6.972324 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634368 6.767526 0.000000 19 C 1.383897 2.789575 7.991711 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402145 4.185277 6.870006 4.129241 4.805060 22 C 6.652201 7.247103 1.368375 8.007817 8.521452 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910927 7.745813 1.475049 9.258182 9.116977 25 C 4.534318 4.153481 7.384586 5.130855 4.785848 26 C 9.125838 9.106619 2.508050 10.487315 10.473693 27 C 8.099322 7.516238 2.484395 9.395451 8.888556 28 C 10.321831 10.101028 3.778910 11.674717 11.479462 29 C 9.422818 8.687775 3.763815 10.700589 10.047389 30 C 10.454176 9.913474 4.266661 11.770943 11.286166 31 C 11.808176 11.139181 5.704587 13.109490 12.500497 32 H 2.765965 3.846652 4.315004 3.985918 4.811558 33 H 4.123122 4.471000 3.659863 5.449165 5.722601 34 H 2.942019 4.210122 4.680902 4.229876 5.209929 35 H 4.551439 3.774426 4.071499 5.567591 4.933464 36 H 3.381176 2.958795 5.335359 4.156243 3.803234 37 H 4.574379 4.589654 4.290030 5.532062 5.540543 38 H 3.962682 2.851453 4.917949 5.012594 4.165491 39 H 3.355063 1.083638 6.547191 3.873177 2.148345 40 H 2.153589 3.872209 8.656493 1.082680 3.413394 41 H 3.839217 2.167389 8.869625 3.400558 1.083203 42 H 3.335562 4.693676 7.095132 3.997561 5.204915 43 H 7.567757 8.282183 2.213694 8.914867 9.544959 44 H 5.408567 4.672778 8.125198 5.877518 5.188408 45 H 9.249267 9.498273 2.735438 10.614106 10.840235 46 H 7.330648 6.551153 2.673433 8.581848 7.912470 47 H 11.257851 11.134432 4.655182 12.619679 12.511555 48 H 9.762007 8.771661 4.633878 10.984090 10.096352 21 22 23 24 25 21 C 0.000000 22 C 6.837822 0.000000 23 C 4.756541 8.826142 0.000000 24 C 7.934584 2.536669 9.768390 0.000000 25 C 2.091530 7.702334 5.217798 8.162976 0.000000 26 C 9.018427 3.022558 11.072188 1.401369 9.328412 27 C 8.100315 3.766764 9.714147 1.400860 7.980621 28 C 10.094756 4.404358 12.174967 2.421965 10.202580 29 C 9.281127 4.948092 10.948981 2.422034 8.982062 30 C 10.212533 5.203011 12.118533 2.791751 10.044380 31 C 11.474883 6.616758 13.395556 4.229693 11.163342 32 H 4.769745 4.230483 4.838652 5.697222 5.924840 33 H 3.245725 3.817287 6.102043 4.692566 3.888682 34 H 2.642746 4.444877 5.188089 5.972102 4.134697 35 H 6.321330 4.870029 5.694100 4.863486 6.510865 36 H 5.984506 5.798457 4.302502 6.375352 6.461745 37 H 6.875131 4.677802 5.930645 5.330804 7.535789 38 H 3.770860 5.622286 5.056987 5.623109 3.250996 39 H 4.680486 7.217180 3.372257 7.354246 4.238024 40 H 4.581408 8.524512 2.163060 9.986855 5.829522 41 H 5.641834 9.388825 2.141541 9.781186 5.300069 42 H 1.081185 6.862003 4.882230 8.273793 3.152447 43 H 7.557589 1.079923 9.796763 2.941684 8.488379 44 H 3.135873 8.551680 5.751255 8.775030 1.080506 45 H 9.163008 2.726933 11.317275 2.161999 9.694902 46 H 7.454951 4.031107 8.803340 2.146696 7.218885 47 H 10.969208 5.068157 13.169611 3.406309 11.139347 48 H 9.610304 5.890341 11.100747 3.406712 9.086241 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805506 6.152553 8.075686 7.531570 8.391764 33 H 5.792735 4.971693 6.892178 6.216012 7.073064 34 H 7.002965 6.439707 8.235349 7.760984 8.568249 35 H 6.183866 4.662474 7.124307 5.845826 6.978316 36 H 7.651082 6.349433 8.708737 7.584974 8.678821 37 H 6.461439 5.534626 7.555069 6.775365 7.690704 38 H 6.962020 5.267249 7.824815 6.357207 7.560733 39 H 8.745050 6.945554 9.631530 8.025161 9.310935 40 H 11.157776 10.230836 12.393544 11.562809 12.578046 41 H 11.162444 9.422355 12.094509 10.502145 11.793634 42 H 9.287877 8.600879 10.443822 9.836381 10.691908 43 H 2.916092 4.304248 4.246767 5.302421 5.276890 44 H 9.947181 8.448682 10.720535 9.341172 10.442403 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398695 3.329162 0.000000 34 H 9.946942 2.562136 1.782539 0.000000 35 H 8.226898 3.061649 4.269614 4.699689 0.000000 36 H 9.963392 2.502390 4.747986 4.521841 1.777480 37 H 9.003304 2.488096 4.909168 4.831489 1.774752 38 H 8.741211 4.038719 2.568014 3.507107 3.450683 39 H 10.467925 4.301065 4.513785 4.670728 3.444612 40 H 13.943086 4.520722 6.127513 4.696261 6.453722 41 H 12.943846 5.785760 6.577197 6.217357 5.484668 42 H 12.000955 4.678415 3.636460 2.534657 6.707171 43 H 6.618955 5.166569 4.632183 5.206717 5.932627 44 H 11.473256 6.864982 4.778305 5.186493 7.124816 45 H 4.587350 6.825799 5.997201 7.006973 6.639292 46 H 4.600700 5.592625 4.468134 5.939836 3.822090 47 H 2.674357 8.951050 7.786869 9.075415 8.139029 48 H 2.673183 8.068000 6.701682 8.300869 6.074209 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963820 4.801232 0.000000 39 H 3.095577 4.632690 2.389880 0.000000 40 H 4.975477 6.200914 5.988356 4.955792 0.000000 41 H 4.460490 6.230149 4.724756 2.501792 4.297665 42 H 6.205203 6.991471 4.582158 5.346210 4.212501 43 H 6.842708 5.654936 6.600614 8.272138 9.365427 44 H 7.148528 8.296892 3.768043 4.598890 6.604837 45 H 7.950818 6.661162 7.482081 9.248863 11.196753 46 H 5.533354 4.945315 4.345972 5.923668 9.468859 47 H 9.689015 8.460589 8.859077 10.691133 13.301390 48 H 7.840463 7.199097 6.449718 8.003784 11.902859 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.431207 7.513255 0.000000 44 H 5.502909 4.168881 9.341035 0.000000 45 H 11.600603 9.310707 2.267058 10.392976 0.000000 46 H 8.400477 8.022851 4.774073 7.655331 4.295411 47 H 13.147642 11.271489 4.702734 11.667801 2.461253 48 H 10.446523 10.256056 6.322296 9.330852 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610740766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2246. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2246. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000744 -0.000003182 -0.000001951 2 9 0.000000490 -0.000002414 -0.000000134 3 9 -0.000000309 0.000001283 0.000000621 4 8 -0.000000351 0.000001414 0.000000676 5 7 -0.000000081 -0.000001161 0.000003011 6 7 0.000000106 -0.000000230 -0.000001521 7 7 -0.000000274 0.000000187 0.000003858 8 7 -0.000000032 -0.000001240 0.000005330 9 7 -0.000000482 0.000002763 -0.000001099 10 6 0.000000049 -0.000000008 0.000000273 11 6 0.000000154 -0.000000397 -0.000001537 12 6 0.000000258 -0.000001416 0.000001449 13 6 -0.000000134 0.000000368 0.000000391 14 6 -0.000000039 0.000001004 -0.000002759 15 6 0.000000377 -0.000001051 -0.000001744 16 6 0.000000225 -0.000000868 0.000000179 17 6 -0.000000475 0.000001932 0.000000629 18 6 0.000000329 -0.000001114 -0.000001700 19 6 0.000000044 -0.000000603 0.000000169 20 6 -0.000000483 0.000002265 0.000000763 21 6 0.000000198 -0.000001939 0.000003986 22 6 0.000000697 -0.000002770 -0.000001916 23 6 -0.000000207 0.000000974 0.000000573 24 6 0.000000146 -0.000000314 -0.000001590 25 6 -0.000000334 0.000000077 0.000005328 26 6 0.000000357 -0.000001134 -0.000001993 27 6 -0.000000220 0.000001318 -0.000001064 28 6 0.000000180 -0.000000327 -0.000001884 29 6 -0.000000341 0.000002098 -0.000000907 30 6 -0.000000138 0.000001289 -0.000001341 31 6 -0.000000390 0.000002072 -0.000001212 32 1 0.000000408 -0.000001435 -0.000001929 33 1 0.000000186 -0.000001417 0.000001613 34 1 0.000000436 -0.000002617 0.000001028 35 1 -0.000000258 0.000002011 -0.000002395 36 1 -0.000000131 0.000001473 -0.000002690 37 1 0.000000120 0.000000666 -0.000004028 38 1 -0.000000421 0.000001555 0.000001884 39 1 -0.000000629 0.000002895 0.000000834 40 1 0.000000337 -0.000001597 0.000000081 41 1 -0.000000770 0.000003480 0.000001004 42 1 0.000000409 -0.000003145 0.000003441 43 1 0.000000891 -0.000003726 -0.000002066 44 1 -0.000000593 0.000001022 0.000006222 45 1 0.000000632 -0.000002370 -0.000002426 46 1 -0.000000355 0.000001941 -0.000000750 47 1 0.000000334 -0.000000978 -0.000002186 48 1 -0.000000658 0.000003366 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000025 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 88 DE= -1.50D-11 DEPred=-1.87D-11 R= 8.02D-01 Trust test= 8.02D-01 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00104 0.00256 0.00355 0.00471 0.00585 Eigenvalues --- 0.00874 0.00952 0.01291 0.01489 0.01505 Eigenvalues --- 0.01607 0.01838 0.01958 0.02089 0.02108 Eigenvalues --- 0.02148 0.02154 0.02187 0.02192 0.02197 Eigenvalues --- 0.02204 0.02209 0.02217 0.02239 0.02253 Eigenvalues --- 0.02273 0.02281 0.02287 0.02310 0.02478 Eigenvalues --- 0.02504 0.02670 0.02769 0.02914 0.04078 Eigenvalues --- 0.04888 0.05187 0.05374 0.05637 0.05699 Eigenvalues --- 0.05740 0.05832 0.06714 0.07056 0.07165 Eigenvalues --- 0.07797 0.08453 0.08817 0.09244 0.12252 Eigenvalues --- 0.13942 0.14892 0.15367 0.15965 0.15995 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16033 0.16049 0.16099 0.16306 0.17304 Eigenvalues --- 0.17655 0.19623 0.20514 0.20939 0.22065 Eigenvalues --- 0.22463 0.22782 0.23064 0.23735 0.24077 Eigenvalues --- 0.24231 0.24603 0.24926 0.25001 0.25165 Eigenvalues --- 0.25515 0.25975 0.26533 0.26949 0.27960 Eigenvalues --- 0.28424 0.29193 0.30080 0.31505 0.31704 Eigenvalues --- 0.32644 0.33763 0.34115 0.34265 0.34556 Eigenvalues --- 0.34575 0.34663 0.34948 0.35047 0.35317 Eigenvalues --- 0.35466 0.35485 0.35535 0.35627 0.35666 Eigenvalues --- 0.35702 0.35851 0.35945 0.36276 0.36642 Eigenvalues --- 0.37282 0.40116 0.41368 0.42176 0.42526 Eigenvalues --- 0.42937 0.43454 0.44443 0.46018 0.46142 Eigenvalues --- 0.46568 0.46829 0.47285 0.47539 0.47679 Eigenvalues --- 0.48141 0.49378 0.49887 0.50496 0.52345 Eigenvalues --- 0.52935 0.53339 0.55336 0.56554 0.60529 Eigenvalues --- 0.63674 0.66138 1.30373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.34283000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04255121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89919 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 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0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.726528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550559 2.613067 2 9 0 -3.555511 -0.924506 1.740368 3 9 0 -6.938732 -0.986766 -1.491348 4 8 0 -0.783482 0.306948 -1.221735 5 7 0 -2.203949 2.004663 0.784570 6 7 0 1.569245 -1.036891 0.238650 7 7 0 -1.994796 2.742642 -0.325204 8 7 0 -3.829928 3.466257 0.764821 9 7 0 8.696936 0.780158 -1.731251 10 6 0 -1.506684 -0.179438 -0.116626 11 6 0 -0.867545 -1.537786 0.291036 12 6 0 -1.387876 0.834093 1.047031 13 6 0 -2.976267 -0.397495 -0.489794 14 6 0 -0.783491 -2.491100 -0.903680 15 6 0 0.498766 -1.349436 0.899628 16 6 0 -3.934639 -0.764449 0.453126 17 6 0 -3.420277 -0.237460 -1.803048 18 6 0 2.669162 -0.932603 1.066608 19 6 0 -5.270055 -0.968574 0.152845 20 6 0 -4.752029 -0.433260 -2.158139 21 6 0 -3.306809 2.438548 1.412970 22 6 0 2.416284 -1.173649 2.389635 23 6 0 -5.651806 -0.795549 -1.168974 24 6 0 3.973955 -0.574159 0.479408 25 6 0 -2.993650 3.608030 -0.292533 26 6 0 5.158125 -0.666345 1.223102 27 6 0 4.034362 -0.132097 -0.848500 28 6 0 6.375394 -0.316876 0.660546 29 6 0 5.247183 0.218381 -1.422438 30 6 0 6.421058 0.127662 -0.666458 31 6 0 7.681727 0.489078 -1.256178 32 1 0 -1.519433 -1.969355 1.057729 33 1 0 -0.343568 1.144351 1.131965 34 1 0 -1.718988 0.407358 1.993655 35 1 0 -0.125214 -2.073245 -1.666066 36 1 0 -1.773566 -2.651008 -1.336582 37 1 0 -0.383514 -3.455322 -0.583066 38 1 0 -1.026599 1.241788 -1.341630 39 1 0 -2.695063 0.039501 -2.559110 40 1 0 -5.980302 -1.249151 0.920323 41 1 0 -5.093590 -0.310042 -3.178669 42 1 0 -3.674886 1.985476 2.323028 43 1 0 3.095588 -1.143314 3.228598 44 1 0 -3.115192 4.364813 -1.054110 45 1 0 5.135378 -1.024806 2.246398 46 1 0 3.117519 -0.064938 -1.422042 47 1 0 7.289585 -0.391412 1.238446 48 1 0 5.290861 0.562660 -2.449599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531217 4.239656 6.295513 0.000000 5 N 4.975502 3.364565 6.045379 2.987512 0.000000 6 N 2.561245 5.341434 8.682227 3.077978 4.877097 7 N 5.885780 4.488919 6.301657 2.864203 1.349057 8 N 7.045050 4.506195 5.880848 4.817518 2.186425 9 N 9.345237 12.848365 15.737016 9.505885 11.254247 10 C 3.802577 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387171 3.818180 12 C 3.569795 2.876113 6.369528 2.406340 1.450895 13 C 4.990129 2.363660 4.129343 2.416669 2.826808 14 C 3.953233 4.138756 6.363596 2.816066 5.007971 15 C 1.744557 4.162280 7.820784 2.981266 4.309048 16 C 5.225259 1.351425 3.585384 3.725969 3.282244 17 C 6.219611 3.611942 3.610836 2.754450 3.633502 18 C 2.535012 6.261037 9.942721 4.323627 5.696867 19 C 6.536648 2.337056 2.342687 4.862691 4.317432 20 C 7.373750 4.107473 2.352159 4.144168 4.593007 21 C 5.820237 3.388093 5.775700 4.225231 1.341433 22 C 1.715280 6.012151 10.129821 5.047045 5.833049 23 C 7.480531 3.588225 1.340398 4.991880 4.852344 24 C 3.981055 7.642357 11.096885 5.128688 6.701489 25 C 7.009120 4.999225 6.173570 4.079878 2.086759 26 C 4.698480 8.732792 12.401808 6.498247 7.843897 27 C 4.972888 8.058308 11.025085 4.852183 6.793320 28 C 6.073749 10.007902 13.503531 7.428434 8.888760 29 C 6.290311 9.423214 12.245556 6.034653 7.973773 30 C 6.755956 10.316579 13.431544 7.228130 8.945355 31 C 8.189652 11.715504 14.696640 8.467237 10.207264 32 H 2.789402 2.388162 6.068943 3.304411 4.041781 33 H 3.266413 3.868708 7.410777 2.536666 2.078904 34 H 3.217474 2.282725 6.429195 3.350221 2.061178 35 H 4.400464 4.968937 6.901810 2.509196 5.191926 36 H 4.818619 3.952691 5.428867 3.121372 5.134179 37 H 3.891817 4.675997 7.063259 3.836997 5.915729 38 H 5.159584 4.537284 6.319983 0.973348 2.547324 39 H 6.418936 4.489454 4.494670 2.348243 3.909380 40 H 6.954117 2.580209 2.608369 5.832392 4.986640 41 H 8.326053 5.190393 2.590282 4.773605 5.423573 42 H 5.677795 2.970141 5.834070 4.872681 2.128586 43 H 2.451420 6.819078 11.090084 6.079137 6.630847 44 H 7.964969 5.998323 6.591663 4.683080 3.127525 45 H 4.424147 8.706186 12.639474 6.988162 8.073435 46 H 4.904786 7.434314 10.098651 3.923803 6.121308 47 H 6.774657 10.869785 14.500042 8.468448 9.801754 48 H 7.116454 9.900798 12.364543 6.202474 8.289235 6 7 8 9 10 6 N 0.000000 7 N 5.225436 0.000000 8 N 7.050267 2.253771 0.000000 9 N 7.614864 10.960905 13.052503 0.000000 10 C 3.212910 2.969901 4.411973 10.375052 0.000000 11 C 2.488290 4.469062 5.834435 10.046980 1.555570 12 C 3.591465 2.427744 3.601604 10.460650 1.547727 13 C 4.647703 3.294061 4.151069 11.797956 1.531821 14 C 2.992492 5.403142 6.895997 10.063027 2.546810 15 C 1.296341 4.946025 6.476625 8.869424 2.534462 16 C 5.514795 4.082705 4.243465 12.911777 2.561604 17 C 5.450041 3.618982 4.525404 12.160080 2.551318 18 C 1.380655 6.098940 7.853612 6.862625 4.405110 19 C 6.840179 4.972824 4.702787 14.201575 3.854647 20 C 6.787302 4.587847 4.959859 13.510339 3.842455 21 C 6.101935 2.198886 1.322852 12.519037 3.526183 22 C 2.315797 6.493482 7.948831 7.761807 4.760197 23 C 7.360926 5.157953 5.022131 14.445948 4.320771 24 C 2.460633 6.875649 8.792441 5.387740 5.527067 25 C 6.532798 1.321996 1.355529 12.113488 4.072705 26 C 3.739854 8.073581 9.903207 4.831538 6.815543 27 C 2.842068 6.699904 8.797615 4.832293 5.589372 28 C 4.878062 8.966182 10.884465 3.509093 7.921493 29 C 4.226363 7.747391 9.885684 3.508811 6.890438 30 C 5.071045 8.819363 10.875546 2.595989 7.952718 31 C 6.474992 9.978995 12.060938 1.158047 9.282909 32 H 3.328710 4.933699 5.913549 10.941318 2.140811 33 H 3.035569 2.721108 4.204849 9.490066 2.159684 34 H 3.997295 3.302533 3.914456 11.068214 2.200610 35 H 2.751938 5.337230 7.093674 9.272351 2.809934 36 H 4.032507 5.492112 6.787154 11.025429 2.769147 37 H 3.215166 6.409172 7.848747 10.085246 3.494352 38 H 3.798430 2.055016 4.152596 9.742281 1.936750 39 H 5.212524 3.575987 4.907045 11.446029 2.725052 40 H 7.583231 5.776678 5.184917 15.052251 4.715167 41 H 7.523280 5.202276 5.604319 13.909068 4.717950 42 H 6.401581 3.226319 2.155170 13.074860 3.916614 43 H 3.358696 7.324081 8.676469 7.724956 5.770658 44 H 7.265919 2.101911 2.150991 12.362631 4.910844 45 H 4.092494 8.464406 10.136145 5.635981 7.100389 46 H 2.469766 5.934755 8.094364 5.651521 4.806296 47 H 5.842818 9.923055 11.779198 3.488885 8.902557 48 H 4.861653 7.895960 10.097137 3.487789 7.224964 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507537 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494069 17 C 3.548588 3.660851 1.395490 3.583350 4.888747 18 C 3.670975 4.425060 5.880442 4.269867 2.216360 19 C 4.441305 4.372698 2.449608 4.854233 5.829411 20 C 4.723097 4.816308 2.436798 4.643022 6.144930 21 C 4.797914 2.527942 3.431168 6.002952 5.393955 22 C 3.914108 4.506134 6.162234 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161953 6.512714 24 C 4.940059 5.572665 7.019697 5.312334 3.585327 25 C 5.598240 3.473855 4.010417 6.515956 6.180185 26 C 6.159290 6.718068 8.317128 6.569302 4.720261 27 C 5.225246 5.824708 7.024815 5.364667 4.127748 28 C 7.354409 7.857637 9.422492 7.643540 5.971440 29 C 6.588628 7.106433 8.299052 6.631699 5.513393 30 C 7.537523 8.025867 9.413646 7.669401 6.301427 31 C 8.921440 9.363840 10.722229 8.981405 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189736 2.642438 34 H 2.721663 1.089878 2.897595 4.203660 3.033423 35 H 2.160560 4.172268 3.510023 1.090488 2.737889 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722417 38 H 3.227527 2.449988 2.685904 3.766345 3.750256 39 H 3.735103 3.917189 2.133568 3.577498 4.908417 40 H 5.159418 5.044436 3.426072 5.645907 6.479877 41 H 5.604076 5.735669 3.423559 5.339432 6.999092 42 H 4.942017 2.860816 3.752145 6.229891 5.528750 43 H 4.948869 5.363844 7.158919 5.825763 3.494292 44 H 6.457709 4.456949 4.797638 7.243134 7.037786 45 H 6.334167 6.888166 8.583650 6.863383 4.839147 46 H 4.580901 5.215665 6.173647 4.623077 3.727996 47 H 8.291594 8.765662 10.410311 8.612314 6.866427 48 H 7.060377 7.543582 8.550331 6.972308 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767527 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402156 4.185292 6.869997 4.129254 4.805077 22 C 6.652197 7.247102 1.368375 8.007814 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910926 7.745814 1.475049 9.258181 9.116978 25 C 4.534318 4.153487 7.384583 5.130856 4.785854 26 C 9.125833 9.106619 2.508051 10.487312 10.473693 27 C 8.099326 7.516243 2.484396 9.395454 8.888561 28 C 10.321827 10.101028 3.778910 11.674714 11.479463 29 C 9.422820 8.687780 3.763815 10.700592 10.047394 30 C 10.454175 9.913477 4.266662 11.770943 11.286169 31 C 11.808175 11.139184 5.704587 13.109490 12.500500 32 H 2.765965 3.846650 4.315005 3.985917 4.811555 33 H 4.123121 4.471000 3.659857 5.449165 5.722601 34 H 2.942018 4.210122 4.680894 4.229875 5.209929 35 H 4.551443 3.774429 4.071499 5.567596 4.933467 36 H 3.381182 2.958795 5.335360 4.156250 3.803236 37 H 4.574383 4.589654 4.290031 5.532067 5.540545 38 H 3.962680 2.851452 4.917951 5.012592 4.165489 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656491 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335580 4.693696 7.095120 3.997583 5.204938 43 H 7.567752 8.282182 2.213694 8.914862 9.544957 44 H 5.408565 4.672783 8.125196 5.877516 5.188412 45 H 9.249260 9.498272 2.735439 10.614102 10.840234 46 H 7.330655 6.551161 2.673433 8.581854 7.912476 47 H 11.257846 11.134430 4.655182 12.619675 12.511555 48 H 9.762012 8.771668 4.633878 10.984095 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837809 0.000000 23 C 4.756558 8.826139 0.000000 24 C 7.934574 2.536670 9.768390 0.000000 25 C 2.091530 7.702329 5.217801 8.162973 0.000000 26 C 9.018398 3.022556 11.072187 1.401369 9.328390 27 C 8.100325 3.766766 9.714151 1.400860 7.980640 28 C 10.094729 4.404357 12.174967 2.421965 10.202560 29 C 9.281135 4.948094 10.948985 2.422034 8.982079 30 C 10.212523 5.203012 12.118535 2.791751 10.044377 31 C 11.474873 6.616759 13.395558 4.229693 11.163339 32 H 4.769750 4.230483 4.838650 5.697222 5.924841 33 H 3.245722 3.817281 6.102043 4.692559 3.888682 34 H 2.642745 4.444868 5.188089 5.972095 4.134697 35 H 6.321336 4.870030 5.694105 4.863487 6.510868 36 H 5.984518 5.798458 4.302507 6.375352 6.461749 37 H 6.875138 4.677804 5.930648 5.330805 7.535792 38 H 3.770864 5.622288 5.056985 5.623111 3.250999 39 H 4.680500 7.217179 3.372257 7.354249 4.238033 40 H 4.581418 8.524508 2.163060 9.986854 5.829521 41 H 5.641852 9.388825 2.141541 9.781189 5.300077 42 H 1.081185 6.861986 4.882254 8.273780 3.152447 43 H 7.557574 1.079923 9.796759 2.941685 8.488372 44 H 3.135873 8.551676 5.751256 8.775029 1.080506 45 H 9.162966 2.726929 11.317273 2.161999 9.694866 46 H 7.454980 4.031111 8.803346 2.146696 7.218925 47 H 10.969171 5.068155 13.169609 3.406309 11.139316 48 H 9.610324 5.890344 11.100752 3.406712 9.086272 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805510 6.152550 8.075688 7.531568 8.391764 33 H 5.792715 4.971703 6.892160 6.216019 7.073058 34 H 7.002947 6.439712 8.235333 7.760988 8.568242 35 H 6.183876 4.662461 7.124315 5.845815 6.978315 36 H 7.651091 6.349422 8.708745 7.584964 8.678821 37 H 6.461454 5.534610 7.555081 6.775351 7.690704 38 H 6.962013 5.267263 7.824809 6.357219 7.560736 39 H 8.745050 6.945559 9.631531 8.025167 9.310938 40 H 11.157772 10.230838 12.393540 11.562811 12.578045 41 H 11.162445 9.422359 12.094512 10.502150 11.793638 42 H 9.287845 8.600885 10.443792 9.836384 10.691894 43 H 2.916088 4.304253 4.246766 5.302425 5.276892 44 H 9.947161 8.448704 10.720517 9.341193 10.442404 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398688 3.329164 0.000000 34 H 9.946935 2.562137 1.782539 0.000000 35 H 8.226897 3.061650 4.269611 4.699687 0.000000 36 H 9.963391 2.502390 4.747986 4.521842 1.777480 37 H 9.003304 2.488096 4.909167 4.831489 1.774752 38 H 8.741213 4.038719 2.568015 3.507107 3.450681 39 H 10.467928 4.301062 4.513785 4.670729 3.444612 40 H 13.943085 4.520722 6.127513 4.696261 6.453727 41 H 12.943851 5.785757 6.577198 6.217358 5.484671 42 H 12.000941 4.678423 3.636455 2.534656 6.707180 43 H 6.618957 5.166569 4.632178 5.206708 5.932628 44 H 11.473256 6.864983 4.778305 5.186492 7.124819 45 H 4.587349 6.825805 5.997170 7.006947 6.639309 46 H 4.600700 5.592620 4.468160 5.939852 3.822063 47 H 2.674358 8.951054 7.786844 9.075393 8.139042 48 H 2.673183 8.067996 6.701698 8.300880 6.074191 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963818 4.801231 0.000000 39 H 3.095574 4.632688 2.389880 0.000000 40 H 4.975485 6.200920 5.988354 4.955792 0.000000 41 H 4.460490 6.230149 4.724754 2.501792 4.297665 42 H 6.205220 6.991481 4.582163 5.346227 4.212522 43 H 6.842709 5.654938 6.600615 8.272138 9.365421 44 H 7.148531 8.296895 3.768046 4.598897 6.604834 45 H 7.950835 6.661189 7.482069 9.248863 11.196747 46 H 5.533333 4.945282 4.345999 5.923676 9.468864 47 H 9.689027 8.460608 8.859066 10.691133 13.301384 48 H 7.840447 7.199073 6.449737 8.003792 11.902863 41 42 43 44 45 41 H 0.000000 42 H 6.127871 0.000000 43 H 10.431206 7.513235 0.000000 44 H 5.502915 4.168881 9.341030 0.000000 45 H 11.600604 9.310661 2.267047 10.392942 0.000000 46 H 8.400483 8.022874 4.774079 7.655374 4.295411 47 H 13.147644 11.271448 4.702730 11.667771 2.461252 48 H 10.446529 10.256072 6.322301 9.330889 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609403863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2759 1903. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2135 1083. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000815 -0.000003123 -0.000001985 2 9 0.000000485 -0.000002407 -0.000000212 3 9 -0.000000395 0.000001264 0.000000591 4 8 -0.000000338 0.000001430 0.000000640 5 7 0.000000018 -0.000001091 0.000003094 6 7 0.000000169 -0.000000194 -0.000001609 7 7 -0.000000370 0.000000132 0.000004289 8 7 -0.000000257 -0.000001153 0.000005247 9 7 -0.000000475 0.000002742 -0.000001114 10 6 -0.000000153 0.000000010 0.000000326 11 6 0.000000211 -0.000000468 -0.000001567 12 6 0.000000123 -0.000001290 0.000001477 13 6 -0.000000189 0.000000271 0.000000365 14 6 -0.000000055 0.000001054 -0.000002712 15 6 0.000000205 -0.000001116 -0.000001642 16 6 0.000000329 -0.000000824 0.000000034 17 6 -0.000000294 0.000001915 0.000000856 18 6 0.000000452 -0.000001107 -0.000001542 19 6 0.000000133 -0.000000609 0.000000274 20 6 -0.000000481 0.000002273 0.000000675 21 6 0.000000476 -0.000002200 0.000003837 22 6 0.000000651 -0.000002762 -0.000002017 23 6 -0.000000213 0.000000969 0.000000649 24 6 0.000000106 -0.000000312 -0.000001625 25 6 -0.000000265 0.000000174 0.000005107 26 6 0.000000327 -0.000001147 -0.000002014 27 6 -0.000000170 0.000001335 -0.000001000 28 6 0.000000242 -0.000000349 -0.000001951 29 6 -0.000000391 0.000002146 -0.000000944 30 6 -0.000000177 0.000001252 -0.000001280 31 6 -0.000000391 0.000002105 -0.000001192 32 1 0.000000432 -0.000001439 -0.000001935 33 1 0.000000184 -0.000001452 0.000001603 34 1 0.000000489 -0.000002571 0.000000999 35 1 -0.000000262 0.000001995 -0.000002411 36 1 -0.000000138 0.000001482 -0.000002702 37 1 0.000000116 0.000000644 -0.000004027 38 1 -0.000000398 0.000001525 0.000001861 39 1 -0.000000679 0.000002903 0.000000805 40 1 0.000000312 -0.000001600 0.000000062 41 1 -0.000000784 0.000003482 0.000000968 42 1 0.000000400 -0.000003141 0.000003457 43 1 0.000000874 -0.000003748 -0.000002079 44 1 -0.000000622 0.000001065 0.000006212 45 1 0.000000638 -0.000002425 -0.000002415 46 1 -0.000000354 0.000001985 -0.000000753 47 1 0.000000319 -0.000001018 -0.000002197 48 1 -0.000000657 0.000003397 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000061 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= 2.05D-11 DEPred=-5.73D-12 R=-3.57D+00 Trust test=-3.57D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00140 0.00258 0.00293 0.00475 0.00585 Eigenvalues --- 0.00870 0.00963 0.01309 0.01481 0.01509 Eigenvalues --- 0.01620 0.01840 0.01964 0.02089 0.02108 Eigenvalues --- 0.02148 0.02155 0.02188 0.02192 0.02195 Eigenvalues --- 0.02204 0.02210 0.02217 0.02239 0.02246 Eigenvalues --- 0.02273 0.02282 0.02290 0.02310 0.02478 Eigenvalues --- 0.02504 0.02703 0.02772 0.02924 0.04083 Eigenvalues --- 0.04890 0.05189 0.05372 0.05635 0.05701 Eigenvalues --- 0.05735 0.05855 0.06701 0.06992 0.07136 Eigenvalues --- 0.07852 0.08465 0.08823 0.09251 0.12301 Eigenvalues --- 0.14195 0.15009 0.15292 0.15967 0.15995 Eigenvalues --- 0.16001 0.16002 0.16007 0.16011 0.16014 Eigenvalues --- 0.16034 0.16048 0.16103 0.16315 0.17297 Eigenvalues --- 0.17739 0.20069 0.20571 0.21020 0.22062 Eigenvalues --- 0.22480 0.22767 0.23018 0.23705 0.24105 Eigenvalues --- 0.24234 0.24568 0.24924 0.25002 0.25165 Eigenvalues --- 0.25528 0.25975 0.26534 0.26929 0.27963 Eigenvalues --- 0.28535 0.29260 0.30133 0.31424 0.31783 Eigenvalues --- 0.32589 0.33792 0.34107 0.34182 0.34559 Eigenvalues --- 0.34574 0.34615 0.34962 0.35086 0.35293 Eigenvalues --- 0.35466 0.35485 0.35542 0.35631 0.35666 Eigenvalues --- 0.35704 0.35864 0.35941 0.36275 0.36613 Eigenvalues --- 0.37298 0.40139 0.41454 0.42194 0.42650 Eigenvalues --- 0.43007 0.43492 0.44403 0.46058 0.46243 Eigenvalues --- 0.46542 0.46871 0.47306 0.47549 0.47694 Eigenvalues --- 0.48183 0.49423 0.50009 0.50571 0.52268 Eigenvalues --- 0.52937 0.53400 0.55380 0.56543 0.60518 Eigenvalues --- 0.63621 0.66126 1.30276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.82880512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25759 0.74241 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 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 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 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3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.791805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550557 2.613070 2 9 0 -3.555511 -0.924500 1.740371 3 9 0 -6.938733 -0.986771 -1.491343 4 8 0 -0.783482 0.306943 -1.221738 5 7 0 -2.203948 2.004665 0.784562 6 7 0 1.569245 -1.036890 0.238652 7 7 0 -1.994794 2.742640 -0.325214 8 7 0 -3.829925 3.466261 0.764810 9 7 0 8.696935 0.780164 -1.731248 10 6 0 -1.506684 -0.179440 -0.116627 11 6 0 -0.867545 -1.537786 0.291040 12 6 0 -1.387875 0.834095 1.047027 13 6 0 -2.976268 -0.397497 -0.489793 14 6 0 -0.783492 -2.491104 -0.903674 15 6 0 0.498766 -1.349435 0.899630 16 6 0 -3.934639 -0.764448 0.453128 17 6 0 -3.420278 -0.237467 -1.803048 18 6 0 2.669162 -0.932603 1.066609 19 6 0 -5.270055 -0.968574 0.152849 20 6 0 -4.752030 -0.433268 -2.158137 21 6 0 -3.306806 2.438554 1.412962 22 6 0 2.416284 -1.173648 2.389637 23 6 0 -5.651807 -0.795553 -1.168971 24 6 0 3.973955 -0.574159 0.479409 25 6 0 -2.993648 3.608029 -0.292545 26 6 0 5.158128 -0.666374 1.223093 27 6 0 4.034357 -0.132065 -0.848489 28 6 0 6.375397 -0.316903 0.660538 29 6 0 5.247178 0.218415 -1.422426 30 6 0 6.421057 0.127666 -0.666456 31 6 0 7.681726 0.489084 -1.256175 32 1 0 -1.519433 -1.969353 1.057734 33 1 0 -0.343567 1.144352 1.131960 34 1 0 -1.718987 0.407364 1.993652 35 1 0 -0.125215 -2.073252 -1.666061 36 1 0 -1.773567 -2.651013 -1.336575 37 1 0 -0.383515 -3.455325 -0.583057 38 1 0 -1.026598 1.241783 -1.341636 39 1 0 -2.695064 0.039491 -2.559111 40 1 0 -5.980302 -1.249148 0.920328 41 1 0 -5.093591 -0.310053 -3.178668 42 1 0 -3.674884 1.985485 2.323022 43 1 0 3.095589 -1.143310 3.228599 44 1 0 -3.115189 4.364810 -1.054125 45 1 0 5.135384 -1.024861 2.246380 46 1 0 3.117511 -0.064883 -1.422023 47 1 0 7.289592 -0.391463 1.238430 48 1 0 5.290853 0.562718 -2.449579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531219 4.239656 6.295513 0.000000 5 N 4.975505 3.364565 6.045380 2.987512 0.000000 6 N 2.561245 5.341433 8.682227 3.077978 4.877096 7 N 5.885783 4.488919 6.301658 2.864203 1.349057 8 N 7.045053 4.506196 5.880850 4.817518 2.186425 9 N 9.345237 12.848363 15.737017 9.505885 11.254241 10 C 3.802578 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351364 2.387171 3.818180 12 C 3.569798 2.876113 6.369528 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953232 4.138757 6.363596 2.816066 5.007971 15 C 1.744558 4.162280 7.820784 2.981267 4.309048 16 C 5.225260 1.351425 3.585384 3.725969 3.282244 17 C 6.219611 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261036 9.942721 4.323628 5.696867 19 C 6.536648 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144167 4.593007 21 C 5.820240 3.388094 5.775701 4.225231 1.341433 22 C 1.715280 6.012151 10.129821 5.047047 5.833051 23 C 7.480531 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642356 11.096885 5.128688 6.701487 25 C 7.009123 4.999226 6.173572 4.079878 2.086759 26 C 4.698481 8.732795 12.401808 6.498252 7.843910 27 C 4.972887 8.058303 11.025084 4.852177 6.793300 28 C 6.073749 10.007904 13.503532 7.428439 8.888770 29 C 6.290310 9.423209 12.245556 6.034648 7.973755 30 C 6.755956 10.316577 13.431544 7.228130 8.945350 31 C 8.189651 11.715502 14.696641 8.467237 10.207259 32 H 2.789401 2.388163 6.068942 3.304411 4.041782 33 H 3.266416 3.868707 7.410777 2.536666 2.078904 34 H 3.217477 2.282724 6.429194 3.350222 2.061178 35 H 4.400464 4.968937 6.901811 2.509196 5.191926 36 H 4.818618 3.952691 5.428867 3.121371 5.134179 37 H 3.891815 4.675998 7.063259 3.836997 5.915730 38 H 5.159586 4.537284 6.319984 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348243 3.909380 40 H 6.954117 2.580209 2.608369 5.832392 4.986640 41 H 8.326053 5.190393 2.590282 4.773604 5.423574 42 H 5.677798 2.970142 5.834071 4.872682 2.128586 43 H 2.451421 6.819078 11.090085 6.079139 6.630849 44 H 7.964972 5.998324 6.591666 4.683080 3.127525 45 H 4.424148 8.706191 12.639475 6.988170 8.073459 46 H 4.904785 7.434306 10.098649 3.923789 6.121273 47 H 6.774657 10.869789 14.500043 8.468454 9.801771 48 H 7.116453 9.900791 12.364542 6.202464 8.289205 6 7 8 9 10 6 N 0.000000 7 N 5.225435 0.000000 8 N 7.050266 2.253771 0.000000 9 N 7.614865 10.960899 13.052496 0.000000 10 C 3.212909 2.969901 4.411973 10.375051 0.000000 11 C 2.488290 4.469062 5.834436 10.046981 1.555570 12 C 3.591464 2.427744 3.601604 10.460646 1.547727 13 C 4.647702 3.294062 4.151071 11.797955 1.531821 14 C 2.992493 5.403142 6.895998 10.063030 2.546810 15 C 1.296341 4.946025 6.476625 8.869424 2.534462 16 C 5.514794 4.082705 4.243466 12.911777 2.561604 17 C 5.450041 3.618983 4.525406 12.160081 2.551318 18 C 1.380655 6.098940 7.853612 6.862625 4.405110 19 C 6.840179 4.972825 4.702789 14.201574 3.854647 20 C 6.787302 4.587848 4.959861 13.510340 3.842455 21 C 6.101933 2.198886 1.322852 12.519030 3.526184 22 C 2.315797 6.493484 7.948833 7.761806 4.760199 23 C 7.360926 5.157954 5.022133 14.445949 4.320771 24 C 2.460633 6.875648 8.792439 5.387740 5.527067 25 C 6.532797 1.321996 1.355529 12.113480 4.072705 26 C 3.739852 8.073594 9.903221 4.831538 6.815547 27 C 2.842071 6.699882 8.797592 4.832293 5.589366 28 C 4.878060 8.966193 10.884476 3.509093 7.921496 29 C 4.226365 7.747370 9.885662 3.508811 6.890432 30 C 5.071045 8.819359 10.875540 2.595989 7.952717 31 C 6.474992 9.978990 12.060931 1.158047 9.282908 32 H 3.328710 4.933700 5.913550 10.941318 2.140811 33 H 3.035567 2.721108 4.204848 9.490062 2.159684 34 H 3.997295 3.302533 3.914455 11.068211 2.200610 35 H 2.751939 5.337229 7.093674 9.272355 2.809934 36 H 4.032508 5.492112 6.787155 11.025432 2.769147 37 H 3.215168 6.409172 7.848748 10.085251 3.494352 38 H 3.798429 2.055016 4.152596 9.742278 1.936751 39 H 5.212524 3.575988 4.907047 11.446030 2.725052 40 H 7.583230 5.776679 5.184919 15.052250 4.715167 41 H 7.523280 5.202277 5.604321 13.909069 4.717950 42 H 6.401580 3.226319 2.155171 13.074853 3.916614 43 H 3.358696 7.324084 8.676471 7.724954 5.770659 44 H 7.265917 2.101911 2.150991 12.362623 4.910845 45 H 4.092490 8.464432 10.136173 5.635981 7.100395 46 H 2.469771 5.934715 8.094325 5.651521 4.806284 47 H 5.842816 9.923074 11.779219 3.488884 8.902562 48 H 4.861656 7.895926 10.097101 3.487789 7.224956 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494069 17 C 3.548588 3.660851 1.395490 3.583349 4.888747 18 C 3.670975 4.425060 5.880442 4.269867 2.216359 19 C 4.441305 4.372698 2.449608 4.854233 5.829411 20 C 4.723097 4.816308 2.436797 4.643022 6.144930 21 C 4.797915 2.527942 3.431169 6.002953 5.393955 22 C 3.914108 4.506136 6.162235 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161953 6.512714 24 C 4.940059 5.572664 7.019697 5.312335 3.585327 25 C 5.598241 3.473855 4.010418 6.515956 6.180185 26 C 6.159288 6.718078 8.317131 6.569295 4.720260 27 C 5.225249 5.824693 7.024812 5.364679 4.127749 28 C 7.354407 7.857644 9.422494 7.643534 5.971439 29 C 6.588630 7.106419 8.299049 6.631710 5.513394 30 C 7.537523 8.025864 9.413645 7.669404 6.301427 31 C 8.921441 9.363836 10.722229 8.981408 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897594 4.203660 3.033423 35 H 2.160560 4.172268 3.510023 1.090488 2.737889 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449987 2.685905 3.766345 3.750256 39 H 3.735102 3.917189 2.133568 3.577498 4.908417 40 H 5.159418 5.044436 3.426072 5.645907 6.479877 41 H 5.604076 5.735669 3.423559 5.339432 6.999092 42 H 4.942017 2.860816 3.752145 6.229892 5.528751 43 H 4.948869 5.363846 7.158919 5.825762 3.494292 44 H 6.457710 4.456949 4.797639 7.243134 7.037786 45 H 6.334162 6.888184 8.583654 6.863367 4.839143 46 H 4.580906 5.215638 6.173640 4.623101 3.727999 47 H 8.291591 8.765675 10.410315 8.612304 6.866426 48 H 7.060381 7.543561 8.550325 6.972326 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767527 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402157 4.185294 6.869997 4.129255 4.805078 22 C 6.652198 7.247103 1.368375 8.007814 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910926 7.745815 1.475049 9.258181 9.116979 25 C 4.534319 4.153489 7.384582 5.130858 4.785856 26 C 9.125835 9.106621 2.508050 10.487313 10.473695 27 C 8.099322 7.516241 2.484395 9.395452 8.888560 28 C 10.321829 10.101030 3.778910 11.674715 11.479464 29 C 9.422817 8.687778 3.763815 10.700590 10.047393 30 C 10.454175 9.913477 4.266661 11.770943 11.286170 31 C 11.808174 11.139184 5.704587 13.109490 12.500501 32 H 2.765964 3.846649 4.315004 3.985917 4.811555 33 H 4.123121 4.471001 3.659857 5.449165 5.722602 34 H 2.942017 4.210122 4.680895 4.229875 5.209929 35 H 4.551444 3.774429 4.071500 5.567596 4.933467 36 H 3.381183 2.958794 5.335360 4.156250 3.803236 37 H 4.574383 4.589654 4.290031 5.532067 5.540544 38 H 3.962681 2.851452 4.917951 5.012593 4.165490 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335581 4.693697 7.095120 3.997584 5.204939 43 H 7.567753 8.282183 2.213693 8.914863 9.544957 44 H 5.408567 4.672785 8.125196 5.877518 5.188414 45 H 9.249264 9.498274 2.735438 10.614104 10.840236 46 H 7.330648 6.551156 2.673433 8.581850 7.912474 47 H 11.257849 11.134433 4.655182 12.619677 12.511557 48 H 9.762007 8.771665 4.633878 10.984092 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837811 0.000000 23 C 4.756559 8.826140 0.000000 24 C 7.934572 2.536669 9.768391 0.000000 25 C 2.091530 7.702331 5.217803 8.162971 0.000000 26 C 9.018411 3.022558 11.072188 1.401369 9.328404 27 C 8.100304 3.766764 9.714150 1.400860 7.980616 28 C 10.094739 4.404358 12.174968 2.421965 10.202571 29 C 9.281115 4.948092 10.948984 2.422034 8.982056 30 C 10.212517 5.203011 12.118535 2.791751 10.044372 31 C 11.474866 6.616758 13.395558 4.229693 11.163333 32 H 4.769751 4.230483 4.838649 5.697222 5.924842 33 H 3.245721 3.817284 6.102043 4.692558 3.888682 34 H 2.642745 4.444871 5.188088 5.972094 4.134696 35 H 6.321337 4.870030 5.694105 4.863488 6.510868 36 H 5.984519 5.798458 4.302507 6.375353 6.461750 37 H 6.875139 4.677803 5.930648 5.330806 7.535793 38 H 3.770864 5.622289 5.056986 5.623111 3.250999 39 H 4.680501 7.217181 3.372257 7.354249 4.238034 40 H 4.581420 8.524507 2.163060 9.986853 5.829522 41 H 5.641853 9.388825 2.141541 9.781189 5.300079 42 H 1.081185 6.861988 4.882255 8.273778 3.152447 43 H 7.557576 1.079923 9.796760 2.941684 8.488374 44 H 3.135873 8.551678 5.751258 8.775027 1.080506 45 H 9.162991 2.726933 11.317274 2.161999 9.694894 46 H 7.454944 4.031107 8.803343 2.146696 7.218883 47 H 10.969189 5.068156 13.169611 3.406309 11.139337 48 H 9.610293 5.890341 11.100751 3.406711 9.086235 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152553 8.075686 7.531570 8.391764 33 H 5.792727 4.971684 6.892169 6.216002 7.073054 34 H 7.002956 6.439699 8.235339 7.760976 8.568239 35 H 6.183869 4.662475 7.124309 5.845828 6.978318 36 H 7.651084 6.349434 8.708740 7.584975 8.678823 37 H 6.461442 5.534628 7.555072 6.775368 7.690707 38 H 6.962021 5.267250 7.824816 6.357207 7.560734 39 H 8.745053 6.945558 9.631533 8.025166 9.310939 40 H 11.157773 10.230835 12.393541 11.562808 12.578044 41 H 11.162447 9.422359 12.094513 10.502151 11.793639 42 H 9.287857 8.600866 10.443801 9.836366 10.691889 43 H 2.916091 4.304248 4.246767 5.302420 5.276890 44 H 9.947176 8.448680 10.720529 9.341168 10.442398 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398684 3.329164 0.000000 34 H 9.946932 2.562137 1.782539 0.000000 35 H 8.226900 3.061649 4.269611 4.699687 0.000000 36 H 9.963394 2.502390 4.747986 4.521842 1.777480 37 H 9.003308 2.488096 4.909167 4.831489 1.774752 38 H 8.741211 4.038719 2.568015 3.507107 3.450681 39 H 10.467929 4.301061 4.513786 4.670729 3.444611 40 H 13.943084 4.520721 6.127512 4.696260 6.453727 41 H 12.943852 5.785756 6.577198 6.217357 5.484671 42 H 12.000935 4.678425 3.636454 2.534656 6.707180 43 H 6.618954 5.166569 4.632180 5.206710 5.932628 44 H 11.473249 6.864984 4.778305 5.186492 7.124819 45 H 4.587350 6.825800 5.997193 7.006964 6.639294 46 H 4.600700 5.592625 4.468126 5.939829 3.822090 47 H 2.674357 8.951051 7.786859 9.075405 8.139032 48 H 2.673183 8.068000 6.701673 8.300861 6.074210 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801231 0.000000 39 H 3.095572 4.632687 2.389881 0.000000 40 H 4.975486 6.200920 5.988355 4.955792 0.000000 41 H 4.460489 6.230149 4.724755 2.501792 4.297665 42 H 6.205221 6.991482 4.582163 5.346228 4.212523 43 H 6.842709 5.654937 6.600617 8.272139 9.365421 44 H 7.148532 8.296895 3.768046 4.598899 6.604836 45 H 7.950820 6.661165 7.482083 9.248866 11.196749 46 H 5.533355 4.945315 4.345973 5.923673 9.468859 47 H 9.689017 8.460593 8.859077 10.691136 13.301386 48 H 7.840464 7.199099 6.449718 8.003789 11.902860 41 42 43 44 45 41 H 0.000000 42 H 6.127872 0.000000 43 H 10.431206 7.513237 0.000000 44 H 5.502918 4.168881 9.341032 0.000000 45 H 11.600605 9.310686 2.267057 10.392971 0.000000 46 H 8.400483 8.022842 4.774073 7.655330 4.295411 47 H 13.147646 11.271465 4.702733 11.667793 2.461253 48 H 10.446530 10.256043 6.322296 9.330849 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609282161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000766 -0.000003158 -0.000001972 2 9 0.000000528 -0.000002431 -0.000000116 3 9 -0.000000272 0.000001282 0.000000635 4 8 -0.000000305 0.000001390 0.000000663 5 7 0.000000127 -0.000001231 0.000003210 6 7 0.000000113 -0.000000179 -0.000001528 7 7 -0.000000269 0.000000351 0.000003856 8 7 0.000000032 -0.000001321 0.000005246 9 7 -0.000000521 0.000002733 -0.000001094 10 6 0.000000007 0.000000011 0.000000227 11 6 0.000000223 -0.000000456 -0.000001554 12 6 0.000000217 -0.000001486 0.000001471 13 6 -0.000000013 0.000000365 0.000000373 14 6 -0.000000036 0.000001041 -0.000002728 15 6 0.000000353 -0.000001082 -0.000001685 16 6 0.000000076 -0.000000895 0.000000195 17 6 -0.000000475 0.000001928 0.000000586 18 6 0.000000326 -0.000001115 -0.000001725 19 6 0.000000094 -0.000000607 0.000000202 20 6 -0.000000539 0.000002249 0.000000783 21 6 -0.000000025 -0.000001863 0.000003889 22 6 0.000000670 -0.000002767 -0.000001944 23 6 -0.000000215 0.000000988 0.000000538 24 6 0.000000150 -0.000000309 -0.000001585 25 6 -0.000000432 0.000000116 0.000005321 26 6 0.000000360 -0.000001069 -0.000001987 27 6 -0.000000187 0.000001271 -0.000001072 28 6 0.000000164 -0.000000308 -0.000001832 29 6 -0.000000391 0.000002055 -0.000000971 30 6 -0.000000222 0.000001259 -0.000001319 31 6 -0.000000270 0.000002127 -0.000001240 32 1 0.000000390 -0.000001434 -0.000001907 33 1 0.000000211 -0.000001427 0.000001582 34 1 0.000000455 -0.000002586 0.000001057 35 1 -0.000000263 0.000002003 -0.000002399 36 1 -0.000000152 0.000001479 -0.000002703 37 1 0.000000107 0.000000662 -0.000004025 38 1 -0.000000451 0.000001550 0.000001893 39 1 -0.000000637 0.000002918 0.000000824 40 1 0.000000329 -0.000001601 0.000000063 41 1 -0.000000759 0.000003487 0.000001003 42 1 0.000000447 -0.000003163 0.000003456 43 1 0.000000889 -0.000003747 -0.000002048 44 1 -0.000000579 0.000001012 0.000006236 45 1 0.000000630 -0.000002329 -0.000002394 46 1 -0.000000337 0.000001899 -0.000000769 47 1 0.000000330 -0.000000931 -0.000002163 48 1 -0.000000644 0.000003315 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001706 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 0.000000078 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= 1.23D-11 DEPred=-1.79D-11 R=-6.85D-01 Trust test=-6.85D-01 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00038 0.00276 0.00402 0.00468 0.00601 Eigenvalues --- 0.00901 0.00962 0.01364 0.01505 0.01547 Eigenvalues --- 0.01623 0.01841 0.01957 0.02090 0.02108 Eigenvalues --- 0.02148 0.02155 0.02186 0.02192 0.02199 Eigenvalues --- 0.02203 0.02210 0.02217 0.02239 0.02268 Eigenvalues --- 0.02274 0.02282 0.02298 0.02310 0.02484 Eigenvalues --- 0.02505 0.02763 0.02798 0.02902 0.04084 Eigenvalues --- 0.04892 0.05184 0.05375 0.05639 0.05708 Eigenvalues --- 0.05750 0.05827 0.06752 0.07169 0.07364 Eigenvalues --- 0.07889 0.08487 0.08879 0.09254 0.12368 Eigenvalues --- 0.14308 0.15031 0.15240 0.15968 0.15995 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16020 Eigenvalues --- 0.16036 0.16046 0.16102 0.16315 0.17294 Eigenvalues --- 0.17904 0.20200 0.20462 0.20946 0.22068 Eigenvalues --- 0.22489 0.22762 0.23089 0.23743 0.24095 Eigenvalues --- 0.24259 0.24653 0.24925 0.25002 0.25156 Eigenvalues --- 0.25582 0.25985 0.26558 0.27083 0.28056 Eigenvalues --- 0.28591 0.29257 0.30214 0.31481 0.31773 Eigenvalues --- 0.32591 0.33800 0.34139 0.34268 0.34563 Eigenvalues --- 0.34575 0.34669 0.34969 0.35088 0.35297 Eigenvalues --- 0.35466 0.35485 0.35551 0.35637 0.35683 Eigenvalues --- 0.35710 0.35877 0.35946 0.36303 0.36651 Eigenvalues --- 0.37376 0.40173 0.41630 0.42217 0.42786 Eigenvalues --- 0.43046 0.43498 0.44535 0.46070 0.46188 Eigenvalues --- 0.46557 0.46841 0.47302 0.47524 0.47671 Eigenvalues --- 0.48216 0.49382 0.50119 0.50858 0.52317 Eigenvalues --- 0.52945 0.53432 0.55369 0.56566 0.60646 Eigenvalues --- 0.63622 0.66171 1.30318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.71591012D-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: 0.27168 0.72832 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 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2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 0.00000 0.00000 1.94881 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 2.11382 0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 0.00000 -0.00000 2.12738 A43 2.06345 -0.00000 -0.00000 0.00000 0.00000 2.06345 A44 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 0.00000 -0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 -0.00000 0.00000 -0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 0.00000 0.00000 2.12639 A51 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 -0.00000 -0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 0.00000 -0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 -0.00000 -0.00000 0.00000 -0.00000 2.10963 A59 2.25226 0.00000 0.00000 -0.00000 0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08540 A65 2.07988 0.00000 -0.00000 0.00000 -0.00000 2.07988 A66 2.00088 0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 -0.00000 -0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 -0.00000 0.00000 2.09990 A71 2.07696 -0.00000 -0.00000 0.00000 -0.00000 2.07696 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 0.00000 -0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 -0.00000 0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 0.00000 -0.00000 0.00000 -0.00000 2.10316 A80 2.09285 0.00000 -0.00000 0.00000 0.00000 2.09285 A81 2.10049 0.00000 -0.00000 0.00000 -0.00000 2.10049 A82 2.09100 -0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09169 0.00000 0.00000 -0.00000 0.00000 2.09169 A84 3.14173 0.00000 0.00000 -0.00000 0.00000 3.14173 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 -3.13837 0.00000 0.00000 -0.00000 -0.00000 -3.13837 D3 -0.00613 -0.00000 -0.00000 0.00000 0.00000 -0.00613 D4 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90018 0.00000 -0.00000 0.00000 0.00000 -2.90018 D6 -0.82132 -0.00000 -0.00000 0.00000 0.00000 -0.82131 D7 1.30076 -0.00000 -0.00000 0.00000 0.00000 1.30076 D8 3.02896 -0.00000 -0.00000 -0.00000 -0.00000 3.02895 D9 0.01402 -0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01988 -0.00000 0.00000 -0.00001 -0.00001 -1.01989 D11 1.05747 0.00000 -0.00000 -0.00000 -0.00001 1.05747 D12 3.12682 -0.00000 -0.00000 -0.00000 -0.00001 3.12682 D13 1.96648 -0.00000 -0.00000 -0.00001 -0.00001 1.96646 D14 -2.23936 0.00000 -0.00000 -0.00001 -0.00001 -2.23937 D15 -0.17001 -0.00000 -0.00000 -0.00001 -0.00001 -0.17002 D16 -0.01983 0.00000 -0.00000 -0.00000 -0.00000 -0.01983 D17 3.12895 0.00000 0.00000 -0.00000 -0.00000 3.12895 D18 -3.01907 -0.00000 0.00000 0.00000 0.00001 -3.01906 D19 0.12971 -0.00000 0.00000 0.00000 0.00001 0.12972 D20 -0.00439 -0.00000 -0.00000 0.00000 0.00000 -0.00439 D21 3.14033 -0.00000 -0.00000 0.00000 0.00000 3.14033 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 0.00000 -0.00000 -0.00000 -0.00000 -3.13489 D24 -0.00406 -0.00000 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 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 0.00000 -0.00000 0.02108 D103 0.00804 0.00000 -0.00000 0.00000 -0.00000 0.00804 D104 -3.12058 -0.00000 -0.00000 0.00000 -0.00000 -3.12059 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 -0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 -0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 -0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 -0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.979767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757914 -1.550550 2.613072 2 9 0 -3.555513 -0.924509 1.740368 3 9 0 -6.938728 -0.986772 -1.491354 4 8 0 -0.783480 0.306951 -1.221729 5 7 0 -2.203955 2.004666 0.784571 6 7 0 1.569246 -1.036887 0.238653 7 7 0 -1.994794 2.742648 -0.325199 8 7 0 -3.829942 3.466251 0.764808 9 7 0 8.696938 0.780148 -1.731258 10 6 0 -1.506685 -0.179435 -0.116621 11 6 0 -0.867544 -1.537782 0.291043 12 6 0 -1.387881 0.834097 1.047035 13 6 0 -2.976266 -0.397495 -0.489792 14 6 0 -0.783492 -2.491098 -0.903672 15 6 0 0.498768 -1.349430 0.899633 16 6 0 -3.934638 -0.764452 0.453125 17 6 0 -3.420274 -0.237458 -1.803048 18 6 0 2.669165 -0.932600 1.066609 19 6 0 -5.270054 -0.968579 0.152842 20 6 0 -4.752024 -0.433261 -2.158141 21 6 0 -3.306823 2.438544 1.412961 22 6 0 2.416288 -1.173643 2.389637 23 6 0 -5.651803 -0.795553 -1.168978 24 6 0 3.973957 -0.574159 0.479408 25 6 0 -2.993654 3.608030 -0.292538 26 6 0 5.158129 -0.666362 1.223095 27 6 0 4.034361 -0.132081 -0.848496 28 6 0 6.375399 -0.316895 0.660537 29 6 0 5.247182 0.218394 -1.422435 30 6 0 6.421060 0.127657 -0.666462 31 6 0 7.681729 0.489071 -1.256183 32 1 0 -1.519431 -1.969350 1.057737 33 1 0 -0.343574 1.144356 1.131973 34 1 0 -1.718995 0.407362 1.993658 35 1 0 -0.125216 -2.073245 -1.666059 36 1 0 -1.773566 -2.651008 -1.336571 37 1 0 -0.383512 -3.455320 -0.583057 38 1 0 -1.026596 1.241792 -1.341624 39 1 0 -2.695059 0.039505 -2.559108 40 1 0 -5.980301 -1.249159 0.920318 41 1 0 -5.093584 -0.310041 -3.178671 42 1 0 -3.674907 1.985468 2.323014 43 1 0 3.095593 -1.143306 3.228600 44 1 0 -3.115192 4.364813 -1.054115 45 1 0 5.135385 -1.024835 2.246387 46 1 0 3.117516 -0.064909 -1.422033 47 1 0 7.289592 -0.391445 1.238432 48 1 0 5.290858 0.562685 -2.449593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445132 0.000000 3 F 8.740850 4.679107 0.000000 4 O 4.531215 4.239656 6.295514 0.000000 5 N 4.975504 3.364569 6.045379 2.987511 0.000000 6 N 2.561245 5.341436 8.682226 3.077976 4.877101 7 N 5.885778 4.488926 6.301664 2.864204 1.349057 8 N 7.045054 4.506196 5.880835 4.817513 2.186425 9 N 9.345237 12.848370 15.737014 9.505886 11.254257 10 C 3.802577 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114775 6.351364 2.387171 3.818180 12 C 3.569797 2.876114 6.369528 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826808 14 C 3.953233 4.138750 6.363592 2.816068 5.007971 15 C 1.744557 4.162282 7.820785 2.981264 4.309050 16 C 5.225263 1.351425 3.585384 3.725968 3.282246 17 C 6.219612 3.611942 3.610837 2.754450 3.633500 18 C 2.535012 6.261040 9.942721 4.323625 5.696873 19 C 6.536652 2.337056 2.342687 4.862691 4.317433 20 C 7.373753 4.107473 2.352159 4.144168 4.593005 21 C 5.820243 3.388092 5.775687 4.225226 1.341433 22 C 1.715280 6.012156 10.129824 5.047042 5.833054 23 C 7.480535 3.588225 1.340398 4.991880 4.852343 24 C 3.981054 7.642361 11.096884 5.128687 6.701496 25 C 7.009121 4.999230 6.173570 4.079875 2.086759 26 C 4.698480 8.732799 12.401808 6.498248 7.843913 27 C 4.972888 8.058309 11.025082 4.852180 6.793319 28 C 6.073749 10.007909 13.503531 7.428436 8.888776 29 C 6.290310 9.423216 12.245553 6.034651 7.973775 30 C 6.755956 10.316583 13.431542 7.228130 8.945364 31 C 8.189652 11.715508 14.696638 8.467238 10.207274 32 H 2.789401 2.388160 6.068946 3.304412 4.041781 33 H 3.266412 3.868708 7.410776 2.536667 2.078904 34 H 3.217480 2.282725 6.429193 3.350222 2.061178 35 H 4.400465 4.968931 6.901804 2.509198 5.191926 36 H 4.818619 3.952681 5.428861 3.121375 5.134178 37 H 3.891817 4.675991 7.063256 3.836999 5.915729 38 H 5.159581 4.537285 6.319985 0.973348 2.547323 39 H 6.418936 4.489454 4.494670 2.348243 3.909377 40 H 6.954122 2.580209 2.608369 5.832392 4.986641 41 H 8.326055 5.190393 2.590282 4.773604 5.423570 42 H 5.677804 2.970134 5.834050 4.872676 2.128586 43 H 2.451421 6.819085 11.090088 6.079135 6.630853 44 H 7.964969 5.998329 6.591666 4.683078 3.127525 45 H 4.424147 8.706195 12.639476 6.988164 8.073456 46 H 4.904786 7.434313 10.098647 3.923796 6.121298 47 H 6.774656 10.869793 14.500042 8.468450 9.801774 48 H 7.116454 9.900798 12.364538 6.202470 8.289231 6 7 8 9 10 6 N 0.000000 7 N 5.225437 0.000000 8 N 7.050271 2.253771 0.000000 9 N 7.614864 10.960910 13.052517 0.000000 10 C 3.212910 2.969903 4.411969 10.375055 0.000000 11 C 2.488290 4.469063 5.834432 10.046981 1.555570 12 C 3.591471 2.427744 3.601604 10.460660 1.547727 13 C 4.647702 3.294067 4.151062 11.797957 1.531821 14 C 2.992492 5.403145 6.895990 10.063026 2.546810 15 C 1.296341 4.946025 6.476626 8.869424 2.534463 16 C 5.514795 4.082712 4.243460 12.911779 2.561604 17 C 5.450040 3.618986 4.525392 12.160078 2.551318 18 C 1.380655 6.098941 7.853620 6.862625 4.405112 19 C 6.840179 4.972832 4.702780 14.201575 3.854647 20 C 6.787300 4.587852 4.959844 13.510336 3.842455 21 C 6.101940 2.198886 1.322852 12.519052 3.526178 22 C 2.315797 6.493482 7.948840 7.761807 4.760199 23 C 7.360925 5.157959 5.022119 14.445946 4.320771 24 C 2.460633 6.875652 8.792451 5.387740 5.527069 25 C 6.532800 1.321996 1.355529 12.113495 4.072704 26 C 3.739853 8.073591 9.903228 4.831538 6.815547 27 C 2.842070 6.699897 8.797614 4.832293 5.589371 28 C 4.878061 8.966192 10.884486 3.509093 7.921497 29 C 4.226365 7.747387 9.885686 3.508811 6.890438 30 C 5.071045 8.819367 10.875558 2.595989 7.952720 31 C 6.474992 9.978999 12.060952 1.158047 9.282911 32 H 3.328710 4.933701 5.913545 10.941317 2.140812 33 H 3.035576 2.721106 4.204851 9.490079 2.159685 34 H 3.997303 3.302533 3.914456 11.068227 2.200610 35 H 2.751939 5.337232 7.093668 9.272351 2.809934 36 H 4.032507 5.492116 6.787144 11.025429 2.769147 37 H 3.215165 6.409174 7.848742 10.085244 3.494352 38 H 3.798427 2.055017 4.152592 9.742281 1.936751 39 H 5.212522 3.575989 4.907031 11.446025 2.725052 40 H 7.583231 5.776686 5.184912 15.052253 4.715167 41 H 7.523278 5.202279 5.604302 13.909063 4.717950 42 H 6.401588 3.226319 2.155171 13.074879 3.916608 43 H 3.358696 7.324081 8.676480 7.724955 5.770659 44 H 7.265919 2.101911 2.150991 12.362636 4.910844 45 H 4.092491 8.464422 10.136173 5.635981 7.100394 46 H 2.469769 5.934739 8.094352 5.651521 4.806293 47 H 5.842817 9.923069 11.779226 3.488885 8.902562 48 H 4.861655 7.895949 10.097131 3.487789 7.224963 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902238 3.059858 0.000000 15 C 1.507536 2.889457 3.861677 2.489880 0.000000 16 C 3.167235 3.064973 1.393638 3.840824 4.494070 17 C 3.548589 3.660850 1.395490 3.583349 4.888747 18 C 3.670975 4.425067 5.880443 4.269867 2.216360 19 C 4.441304 4.372698 2.449608 4.854227 5.829412 20 C 4.723098 4.816307 2.436797 4.643021 6.144930 21 C 4.797911 2.527942 3.431159 6.002946 5.393957 22 C 3.914108 4.506140 6.162236 4.777045 2.434727 23 C 5.056847 5.074200 2.788950 5.161949 6.512715 24 C 4.940059 5.572673 7.019698 5.312333 3.585327 25 C 5.598240 3.473855 4.010416 6.515954 6.180185 26 C 6.159288 6.718082 8.317131 6.569297 4.720260 27 C 5.225248 5.824710 7.024814 5.364672 4.127749 28 C 7.354407 7.857651 9.422494 7.643535 5.971439 29 C 6.588629 7.106436 8.299051 6.631703 5.513393 30 C 7.537523 8.025876 9.413646 7.669401 6.301427 31 C 8.921441 9.363849 10.722230 8.981404 7.721564 32 H 1.095001 2.806551 2.643472 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189738 2.642440 34 H 2.721664 1.089878 2.897594 4.203660 3.033428 35 H 2.160560 4.172270 3.510019 1.090488 2.737889 36 H 2.170087 4.239846 2.691067 1.092347 3.443576 37 H 2.162241 4.697345 4.010157 1.092017 2.722418 38 H 3.227527 2.449987 2.685906 3.766347 3.750253 39 H 3.735105 3.917188 2.133568 3.577501 4.908417 40 H 5.159417 5.044436 3.426072 5.645900 6.479879 41 H 5.604077 5.735668 3.423559 5.339432 6.999092 42 H 4.942012 2.860816 3.752132 6.229882 5.528754 43 H 4.948869 5.363850 7.158921 5.825762 3.494292 44 H 6.457709 4.456949 4.797639 7.243133 7.037785 45 H 6.334164 6.888183 8.583654 6.863373 4.839145 46 H 4.580905 5.215660 6.173643 4.623089 3.727998 47 H 8.291592 8.765679 10.410314 8.612307 6.866426 48 H 7.060380 7.543582 8.550328 6.972316 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634369 6.767526 0.000000 19 C 1.383897 2.789575 7.991712 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402149 4.185280 6.870007 4.129245 4.805063 22 C 6.652201 7.247102 1.368375 8.007818 8.521452 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910928 7.745813 1.475049 9.258183 9.116977 25 C 4.534321 4.153483 7.384586 5.130859 4.785851 26 C 9.125837 9.106618 2.508050 10.487315 10.473693 27 C 8.099325 7.516240 2.484396 9.395453 8.888557 28 C 10.321831 10.101028 3.778910 11.674717 11.479461 29 C 9.422820 8.687776 3.763815 10.700591 10.047390 30 C 10.454177 9.913475 4.266661 11.770944 11.286166 31 C 11.808177 11.139181 5.704587 13.109491 12.500498 32 H 2.765965 3.846653 4.315004 3.985919 4.811559 33 H 4.123121 4.471000 3.659864 5.449165 5.722601 34 H 2.942017 4.210120 4.680904 4.229874 5.209927 35 H 4.551437 3.774425 4.071500 5.567589 4.933463 36 H 3.381174 2.958795 5.335360 4.156241 3.803235 37 H 4.574378 4.589654 4.290029 5.532062 5.540544 38 H 3.962682 2.851453 4.917948 5.012594 4.165491 39 H 3.355063 1.083638 6.547191 3.873177 2.148345 40 H 2.153589 3.872209 8.656493 1.082680 3.413395 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335567 4.693679 7.095133 3.997566 5.204918 43 H 7.567757 8.282183 2.213694 8.914867 9.544959 44 H 5.408570 4.672781 8.125198 5.877521 5.188411 45 H 9.249265 9.498272 2.735438 10.614106 10.840234 46 H 7.330652 6.551156 2.673434 8.581852 7.912471 47 H 11.257850 11.134430 4.655182 12.619679 12.511554 48 H 9.762011 8.771663 4.633878 10.984093 10.096353 21 22 23 24 25 21 C 0.000000 22 C 6.837820 0.000000 23 C 4.756545 8.826142 0.000000 24 C 7.934586 2.536670 9.768390 0.000000 25 C 2.091530 7.702332 5.217801 8.162977 0.000000 26 C 9.018420 3.022557 11.072188 1.401369 9.328404 27 C 8.100326 3.766765 9.714149 1.400860 7.980634 28 C 10.094751 4.404357 12.174967 2.421965 10.202575 29 C 9.281139 4.948093 10.948982 2.422034 8.982075 30 C 10.212536 5.203011 12.118534 2.791751 10.044384 31 C 11.474887 6.616759 13.395556 4.229693 11.163346 32 H 4.769746 4.230483 4.838653 5.697222 5.924841 33 H 3.245724 3.817285 6.102043 4.692569 3.888682 34 H 2.642746 4.444878 5.188087 5.972106 4.134697 35 H 6.321331 4.870030 5.694098 4.863487 6.510866 36 H 5.984509 5.798458 4.302502 6.375352 6.461747 37 H 6.875133 4.677803 5.930645 5.330803 7.535791 38 H 3.770861 5.622285 5.056987 5.623110 3.250997 39 H 4.680488 7.217179 3.372257 7.354246 4.238026 40 H 4.581412 8.524512 2.163060 9.986856 5.829525 41 H 5.641837 9.388825 2.141541 9.781186 5.300071 42 H 1.081185 6.862002 4.882234 8.273796 3.152447 43 H 7.557587 1.079923 9.796763 2.941685 8.488376 44 H 3.135873 8.551678 5.751258 8.775031 1.080506 45 H 9.162994 2.726931 11.317275 2.161999 9.694887 46 H 7.454971 4.031109 8.803342 2.146696 7.218908 47 H 10.969198 5.068156 13.169610 3.406309 11.139336 48 H 9.610322 5.890342 11.100749 3.406712 9.086261 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152551 8.075686 7.531569 8.391763 33 H 5.792731 4.971707 6.892176 6.216024 7.073069 34 H 7.002963 6.439717 8.235349 7.760994 8.568254 35 H 6.183871 4.662468 7.124311 5.845821 6.978316 36 H 7.651086 6.349428 8.708741 7.584969 8.678821 37 H 6.461445 5.534616 7.555072 6.775356 7.690701 38 H 6.962016 5.267257 7.824812 6.357214 7.560735 39 H 8.745049 6.945555 9.631529 8.025162 9.310935 40 H 11.157776 10.230838 12.393544 11.562811 12.578047 41 H 11.162443 9.422355 12.094509 10.502145 11.793634 42 H 9.287871 8.600890 10.443819 9.836392 10.691912 43 H 2.916090 4.304250 4.246766 5.302423 5.276891 44 H 9.947173 8.448695 10.720529 9.341186 10.442407 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398700 3.329161 0.000000 34 H 9.946947 2.562134 1.782539 0.000000 35 H 8.226897 3.061650 4.269616 4.699689 0.000000 36 H 9.963391 2.502390 4.747987 4.521840 1.777479 37 H 9.003301 2.488096 4.909169 4.831489 1.774751 38 H 8.741213 4.038719 2.568015 3.507107 3.450683 39 H 10.467925 4.301066 4.513785 4.670727 3.444611 40 H 13.943087 4.520722 6.127512 4.696259 6.453720 41 H 12.943846 5.785761 6.577198 6.217355 5.484667 42 H 12.000960 4.678417 3.636458 2.534656 6.707173 43 H 6.618956 5.166569 4.632181 5.206718 5.932628 44 H 11.473260 6.864983 4.778305 5.186492 7.124818 45 H 4.587350 6.825801 5.997190 7.006967 6.639300 46 H 4.600700 5.592623 4.468155 5.939851 3.822077 47 H 2.674358 8.951051 7.786863 9.075412 8.139035 48 H 2.673183 8.067998 6.701700 8.300882 6.074200 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963822 4.801233 0.000000 39 H 3.095579 4.632691 2.389880 0.000000 40 H 4.975475 6.200914 5.988356 4.955792 0.000000 41 H 4.460491 6.230150 4.724756 2.501792 4.297665 42 H 6.205205 6.991473 4.582159 5.346212 4.212506 43 H 6.842709 5.654936 6.600612 8.272137 9.365427 44 H 7.148531 8.296894 3.768045 4.598892 6.604841 45 H 7.950826 6.661173 7.482074 9.248862 11.196752 46 H 5.533345 4.945298 4.345986 5.923671 9.468862 47 H 9.689020 8.460596 8.859071 10.691132 13.301389 48 H 7.840455 7.199083 6.449729 8.003786 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127850 0.000000 43 H 10.431207 7.513254 0.000000 44 H 5.502912 4.168881 9.341032 0.000000 45 H 11.600603 9.310695 2.267053 10.392961 0.000000 46 H 8.400478 8.022870 4.774076 7.655355 4.295411 47 H 13.147642 11.271481 4.702732 11.667789 2.461252 48 H 10.446523 10.256073 6.322299 9.330875 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6608826622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3169. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000771 -0.000003183 -0.000001938 2 9 0.000000492 -0.000002410 -0.000000118 3 9 -0.000000250 0.000001288 0.000000651 4 8 -0.000000366 0.000001426 0.000000711 5 7 0.000000035 -0.000001087 0.000003004 6 7 0.000000129 -0.000000194 -0.000001599 7 7 -0.000000339 0.000000110 0.000003840 8 7 -0.000000036 -0.000001143 0.000005404 9 7 -0.000000430 0.000002794 -0.000001124 10 6 0.000000032 -0.000000000 0.000000252 11 6 0.000000145 -0.000000467 -0.000001560 12 6 0.000000155 -0.000001412 0.000001479 13 6 -0.000000069 0.000000398 0.000000372 14 6 -0.000000035 0.000001020 -0.000002774 15 6 0.000000350 -0.000001084 -0.000001672 16 6 0.000000135 -0.000000876 0.000000165 17 6 -0.000000474 0.000001920 0.000000626 18 6 0.000000281 -0.000001154 -0.000001755 19 6 0.000000123 -0.000000600 0.000000268 20 6 -0.000000474 0.000002263 0.000000794 21 6 0.000000143 -0.000002057 0.000004018 22 6 0.000000682 -0.000002762 -0.000001872 23 6 -0.000000288 0.000000981 0.000000460 24 6 0.000000177 -0.000000300 -0.000001581 25 6 -0.000000317 0.000000071 0.000005251 26 6 0.000000370 -0.000001170 -0.000001952 27 6 -0.000000230 0.000001326 -0.000001076 28 6 0.000000225 -0.000000351 -0.000001898 29 6 -0.000000314 0.000002150 -0.000000902 30 6 -0.000000114 0.000001312 -0.000001378 31 6 -0.000000507 0.000002021 -0.000001142 32 1 0.000000421 -0.000001421 -0.000001954 33 1 0.000000185 -0.000001426 0.000001576 34 1 0.000000477 -0.000002596 0.000001034 35 1 -0.000000258 0.000002010 -0.000002390 36 1 -0.000000116 0.000001478 -0.000002680 37 1 0.000000119 0.000000673 -0.000004012 38 1 -0.000000421 0.000001531 0.000001882 39 1 -0.000000634 0.000002877 0.000000826 40 1 0.000000311 -0.000001588 0.000000064 41 1 -0.000000771 0.000003467 0.000001004 42 1 0.000000452 -0.000003100 0.000003454 43 1 0.000000888 -0.000003725 -0.000002057 44 1 -0.000000587 0.000001026 0.000006206 45 1 0.000000631 -0.000002390 -0.000002470 46 1 -0.000000369 0.000001965 -0.000000730 47 1 0.000000333 -0.000001002 -0.000002205 48 1 -0.000000662 0.000003391 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001710 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 0.000000054 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= -2.05D-11 DEPred=-1.98D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00081 0.00261 0.00374 0.00469 0.00553 Eigenvalues --- 0.00893 0.00961 0.01290 0.01484 0.01506 Eigenvalues --- 0.01621 0.01842 0.01935 0.02091 0.02110 Eigenvalues --- 0.02148 0.02154 0.02182 0.02189 0.02198 Eigenvalues --- 0.02204 0.02211 0.02218 0.02238 0.02262 Eigenvalues --- 0.02273 0.02282 0.02294 0.02311 0.02476 Eigenvalues --- 0.02504 0.02703 0.02765 0.02873 0.04084 Eigenvalues --- 0.04891 0.05143 0.05373 0.05636 0.05709 Eigenvalues --- 0.05737 0.05832 0.06716 0.07006 0.07091 Eigenvalues --- 0.07776 0.08370 0.08834 0.09227 0.12248 Eigenvalues --- 0.13521 0.14786 0.15147 0.15964 0.15997 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16030 0.16047 0.16101 0.16308 0.17252 Eigenvalues --- 0.17608 0.19659 0.20519 0.20993 0.22056 Eigenvalues --- 0.22446 0.22755 0.23088 0.23747 0.24069 Eigenvalues --- 0.24239 0.24604 0.24921 0.25001 0.25140 Eigenvalues --- 0.25460 0.25980 0.26571 0.26990 0.27920 Eigenvalues --- 0.28342 0.29258 0.30208 0.31300 0.31729 Eigenvalues --- 0.32438 0.33794 0.34107 0.34210 0.34547 Eigenvalues --- 0.34574 0.34645 0.34961 0.35048 0.35191 Eigenvalues --- 0.35451 0.35484 0.35511 0.35623 0.35670 Eigenvalues --- 0.35700 0.35880 0.35941 0.36303 0.36601 Eigenvalues --- 0.37219 0.40133 0.40813 0.42168 0.42504 Eigenvalues --- 0.42953 0.43546 0.44421 0.45961 0.46132 Eigenvalues --- 0.46497 0.46837 0.47305 0.47532 0.47688 Eigenvalues --- 0.48143 0.49220 0.49771 0.50581 0.52345 Eigenvalues --- 0.52936 0.53343 0.55338 0.56568 0.60513 Eigenvalues --- 0.63402 0.65977 1.30360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-8.32833387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68826 0.31174 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 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 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 -0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 -0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 -0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 -0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 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D116 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.646140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757906 -1.550565 2.613064 2 9 0 -3.555507 -0.924496 1.740372 3 9 0 -6.938738 -0.986763 -1.491332 4 8 0 -0.783484 0.306937 -1.221746 5 7 0 -2.203941 2.004662 0.784560 6 7 0 1.569243 -1.036896 0.238648 7 7 0 -1.994794 2.742634 -0.325220 8 7 0 -3.829908 3.466268 0.764823 9 7 0 8.696933 0.780178 -1.731236 10 6 0 -1.506684 -0.179444 -0.116633 11 6 0 -0.867547 -1.537792 0.291032 12 6 0 -1.387869 0.834090 1.047020 13 6 0 -2.976269 -0.397499 -0.489795 14 6 0 -0.783493 -2.491107 -0.903684 15 6 0 0.498764 -1.349442 0.899624 16 6 0 -3.934638 -0.764445 0.453130 17 6 0 -3.420282 -0.237470 -1.803049 18 6 0 2.669159 -0.932607 1.066607 19 6 0 -5.270056 -0.968567 0.152855 20 6 0 -4.752036 -0.433268 -2.158134 21 6 0 -3.306789 2.438559 1.412971 22 6 0 2.416279 -1.173652 2.389634 23 6 0 -5.651811 -0.795548 -1.168964 24 6 0 3.973952 -0.574160 0.479410 25 6 0 -2.993642 3.608029 -0.292542 26 6 0 5.158123 -0.666359 1.223101 27 6 0 4.034358 -0.132078 -0.848492 28 6 0 6.375392 -0.316884 0.660548 29 6 0 5.247179 0.218405 -1.422426 30 6 0 6.421055 0.127672 -0.666450 31 6 0 7.681723 0.489094 -1.256166 32 1 0 -1.519436 -1.969359 1.057724 33 1 0 -0.343560 1.144346 1.131950 34 1 0 -1.718978 0.407359 1.993646 35 1 0 -0.125215 -2.073254 -1.666069 36 1 0 -1.773568 -2.651015 -1.336586 37 1 0 -0.383517 -3.455330 -0.583069 38 1 0 -1.026600 1.241777 -1.341643 39 1 0 -2.695070 0.039484 -2.559114 40 1 0 -5.980301 -1.249137 0.920337 41 1 0 -5.093600 -0.310054 -3.178664 42 1 0 -3.674859 1.985494 2.323036 43 1 0 3.095582 -1.143314 3.228598 44 1 0 -3.115187 4.364809 -1.054122 45 1 0 5.135377 -1.024836 2.246391 46 1 0 3.117514 -0.064908 -1.422031 47 1 0 7.289584 -0.391432 1.238445 48 1 0 5.290856 0.562699 -2.449582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445120 0.000000 3 F 8.740840 4.679107 0.000000 4 O 4.531221 4.239656 6.295513 0.000000 5 N 4.975500 3.364561 6.045379 2.987512 0.000000 6 N 2.561245 5.341430 8.682229 3.077981 4.877091 7 N 5.885782 4.488912 6.301651 2.864202 1.349057 8 N 7.045045 4.506196 5.880863 4.817524 2.186425 9 N 9.345237 12.848357 15.737022 9.505885 11.254228 10 C 3.802576 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114780 6.351364 2.387171 3.818180 12 C 3.569793 2.876111 6.369528 2.406340 1.450895 13 C 4.990126 2.363660 4.129343 2.416669 2.826808 14 C 3.953233 4.138764 6.363602 2.816063 5.007971 15 C 1.744558 4.162278 7.820784 2.981269 4.309045 16 C 5.225254 1.351425 3.585384 3.725968 3.282241 17 C 6.219609 3.611942 3.610836 2.754450 3.633505 18 C 2.535012 6.261030 9.942720 4.323630 5.696859 19 C 6.536641 2.337056 2.342687 4.862691 4.317430 20 C 7.373747 4.107473 2.352159 4.144167 4.593009 21 C 5.820230 3.388095 5.775713 4.225236 1.341433 22 C 1.715279 6.012142 10.129816 5.047048 5.833042 23 C 7.480526 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642350 11.096886 5.128690 6.701477 25 C 7.009119 4.999221 6.173572 4.079881 2.086759 26 C 4.698481 8.732786 12.401808 6.498252 7.843893 27 C 4.972887 8.058300 11.025088 4.852181 6.793297 28 C 6.073749 10.007895 13.503533 7.428438 8.888752 29 C 6.290310 9.423205 12.245561 6.034651 7.973750 30 C 6.755956 10.316571 13.431548 7.228131 8.945338 31 C 8.189652 11.715495 14.696645 8.467237 10.207246 32 H 2.789401 2.388166 6.068939 3.304411 4.041783 33 H 3.266416 3.868706 7.410777 2.536665 2.078904 34 H 3.217468 2.282723 6.429195 3.350221 2.061178 35 H 4.400465 4.968943 6.901819 2.509193 5.191925 36 H 4.818618 3.952702 5.428874 3.121367 5.134180 37 H 3.891817 4.676005 7.063264 3.836995 5.915730 38 H 5.159588 4.537282 6.319983 0.973348 2.547325 39 H 6.418935 4.489454 4.494670 2.348243 3.909384 40 H 6.954109 2.580209 2.608369 5.832392 4.986637 41 H 8.326049 5.190393 2.590281 4.773604 5.423576 42 H 5.677784 2.970148 5.834091 4.872687 2.128586 43 H 2.451421 6.819068 11.090079 6.079141 6.630839 44 H 7.964970 5.998318 6.591663 4.683083 3.127525 45 H 4.424148 8.706181 12.639473 6.988169 8.073437 46 H 4.904785 7.434305 10.098655 3.923795 6.121278 47 H 6.774657 10.869779 14.500044 8.468453 9.801750 48 H 7.116453 9.900789 12.364549 6.202468 8.289205 6 7 8 9 10 6 N 0.000000 7 N 5.225434 0.000000 8 N 7.050262 2.253771 0.000000 9 N 7.614865 10.960892 13.052477 0.000000 10 C 3.212908 2.969899 4.411978 10.375048 0.000000 11 C 2.488290 4.469060 5.834440 10.046981 1.555570 12 C 3.591458 2.427744 3.601604 10.460634 1.547726 13 C 4.647703 3.294057 4.151080 11.797955 1.531821 14 C 2.992494 5.403139 6.896005 10.063033 2.546810 15 C 1.296341 4.946025 6.476623 8.869424 2.534462 16 C 5.514793 4.082698 4.243472 12.911774 2.561604 17 C 5.450044 3.618979 4.525421 12.160085 2.551318 18 C 1.380655 6.098938 7.853602 6.862625 4.405109 19 C 6.840179 4.972817 4.702797 14.201574 3.854647 20 C 6.787304 4.587843 4.959877 13.510346 3.842455 21 C 6.101928 2.198886 1.322852 12.519010 3.526189 22 C 2.315797 6.493481 7.948820 7.761807 4.760196 23 C 7.360927 5.157947 5.022146 14.445952 4.320771 24 C 2.460633 6.875644 8.792426 5.387740 5.527064 25 C 6.532796 1.321996 1.355529 12.113469 4.072707 26 C 3.739853 8.073583 9.903198 4.831538 6.815543 27 C 2.842069 6.699885 8.797589 4.832293 5.589366 28 C 4.878061 8.966181 10.884451 3.509093 7.921492 29 C 4.226364 7.747372 9.885656 3.508811 6.890432 30 C 5.071045 8.819353 10.875524 2.595989 7.952714 31 C 6.474992 9.978983 12.060913 1.158047 9.282905 32 H 3.328710 4.933698 5.913554 10.941319 2.140811 33 H 3.035560 2.721110 4.204846 9.490046 2.159684 34 H 3.997286 3.302533 3.914455 11.068195 2.200610 35 H 2.751940 5.337226 7.093681 9.272358 2.809934 36 H 4.032509 5.492108 6.787166 11.025435 2.769147 37 H 3.215169 6.409170 7.848755 10.085256 3.494352 38 H 3.798431 2.055015 4.152602 9.742276 1.936750 39 H 5.212527 3.575988 4.907063 11.446037 2.725052 40 H 7.583230 5.776670 5.184923 15.052248 4.715167 41 H 7.523284 5.202273 5.604339 13.909078 4.717950 42 H 6.401572 3.226319 2.155171 13.074829 3.916621 43 H 3.358696 7.324080 8.676454 7.724954 5.770656 44 H 7.265918 2.101911 2.150991 12.362615 4.910845 45 H 4.092491 8.464417 10.136143 5.635981 7.100390 46 H 2.469768 5.934727 8.094332 5.651522 4.806287 47 H 5.842818 9.923059 11.779189 3.488884 8.902557 48 H 4.861655 7.895932 10.097102 3.487790 7.224956 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902237 3.059864 0.000000 15 C 1.507536 2.889451 3.861675 2.489880 0.000000 16 C 3.167237 3.064972 1.393638 3.840836 4.494067 17 C 3.548587 3.660852 1.395491 3.583350 4.888747 18 C 3.670975 4.425052 5.880441 4.269869 2.216360 19 C 4.441306 4.372697 2.449608 4.854240 5.829410 20 C 4.723096 4.816308 2.436797 4.643024 6.144929 21 C 4.797918 2.527943 3.431178 6.002959 5.393952 22 C 3.914108 4.506128 6.162232 4.777047 2.434727 23 C 5.056847 5.074201 2.788950 5.161958 6.512713 24 C 4.940059 5.572654 7.019696 5.312337 3.585327 25 C 5.598242 3.473855 4.010419 6.515958 6.180185 26 C 6.159289 6.718062 8.317128 6.569301 4.720261 27 C 5.225248 5.824688 7.024813 5.364677 4.127748 28 C 7.354408 7.857629 9.422492 7.643540 5.971439 29 C 6.588629 7.106412 8.299050 6.631709 5.513393 30 C 7.537523 8.025852 9.413645 7.669407 6.301427 31 C 8.921441 9.363824 10.722228 8.981411 7.721564 32 H 1.095001 2.806556 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189733 2.642436 34 H 2.721662 1.089878 2.897595 4.203661 3.033417 35 H 2.160560 4.172266 3.510027 1.090488 2.737889 36 H 2.170087 4.239847 2.691075 1.092347 3.443576 37 H 2.162241 4.697344 4.010161 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766342 3.750258 39 H 3.735100 3.917190 2.133568 3.577495 4.908418 40 H 5.159419 5.044435 3.426072 5.645915 6.479875 41 H 5.604074 5.735670 3.423559 5.339433 6.999092 42 H 4.942023 2.860816 3.752159 6.229901 5.528746 43 H 4.948869 5.363837 7.158915 5.825764 3.494292 44 H 6.457711 4.456950 4.797639 7.243136 7.037786 45 H 6.334165 6.888166 8.583651 6.863377 4.839145 46 H 4.580904 5.215639 6.173643 4.623092 3.727997 47 H 8.291593 8.765657 10.410312 8.612313 6.866427 48 H 7.060379 7.543557 8.550328 6.972321 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767529 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402164 4.185307 6.869985 4.129264 4.805093 22 C 6.652191 7.247101 1.368375 8.007808 8.521449 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745817 1.475049 9.258179 9.116981 25 C 4.534317 4.153494 7.384577 5.130855 4.785861 26 C 9.125830 9.106622 2.508050 10.487310 10.473696 27 C 8.099322 7.516246 2.484395 9.395453 8.888565 28 C 10.321824 10.101032 3.778910 11.674712 11.479467 29 C 9.422817 8.687783 3.763815 10.700591 10.047399 30 C 10.454172 9.913481 4.266661 11.770942 11.286174 31 C 11.808171 11.139188 5.704587 13.109489 12.500506 32 H 2.765964 3.846645 4.315004 3.985916 4.811551 33 H 4.123120 4.471001 3.659847 5.449164 5.722602 34 H 2.942017 4.210123 4.680882 4.229875 5.209930 35 H 4.551450 3.774432 4.071502 5.567604 4.933473 36 H 3.381192 2.958794 5.335362 4.156260 3.803238 37 H 4.574389 4.589654 4.290034 5.532074 5.540546 38 H 3.962679 2.851453 4.917952 5.012591 4.165490 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335595 4.693714 7.095104 3.997601 5.204959 43 H 7.567745 8.282181 2.213694 8.914855 9.544954 44 H 5.408563 4.672788 8.125194 5.877513 5.188416 45 H 9.249257 9.498274 2.735438 10.614099 10.840236 46 H 7.330650 6.551163 2.673433 8.581853 7.912480 47 H 11.257843 11.134434 4.655182 12.619673 12.511559 48 H 9.762008 8.771671 4.633878 10.984094 10.096364 21 22 23 24 25 21 C 0.000000 22 C 6.837796 0.000000 23 C 4.756571 8.826135 0.000000 24 C 7.934557 2.536669 9.768391 0.000000 25 C 2.091530 7.702324 5.217804 8.162964 0.000000 26 C 9.018387 3.022557 11.072187 1.401369 9.328389 27 C 8.100298 3.766765 9.714153 1.400860 7.980618 28 C 10.094714 4.404358 12.174968 2.421965 10.202555 29 C 9.281106 4.948093 10.948988 2.422034 8.982055 30 C 10.212499 5.203011 12.118538 2.791751 10.044362 31 C 11.474847 6.616758 13.395561 4.229693 11.163322 32 H 4.769757 4.230483 4.838646 5.697222 5.924843 33 H 3.245718 3.817276 6.102043 4.692545 3.888682 34 H 2.642745 4.444857 5.188089 5.972080 4.134696 35 H 6.321342 4.870032 5.694112 4.863490 6.510870 36 H 5.984530 5.798459 4.302514 6.375355 6.461753 37 H 6.875145 4.677806 5.930652 5.330810 7.535794 38 H 3.770869 5.622290 5.056985 5.623111 3.251003 39 H 4.680515 7.217181 3.372257 7.354254 4.238043 40 H 4.581426 8.524500 2.163060 9.986850 5.829518 41 H 5.641868 9.388824 2.141541 9.781194 5.300085 42 H 1.081185 6.861968 4.882274 8.273759 3.152447 43 H 7.557557 1.079923 9.796754 2.941684 8.488365 44 H 3.135873 8.551674 5.751256 8.775023 1.080506 45 H 9.162961 2.726932 11.317272 2.161999 9.694873 46 H 7.454949 4.031108 8.803348 2.146696 7.218895 47 H 10.969158 5.068156 13.169611 3.406309 11.139315 48 H 9.610290 5.890342 11.100757 3.406711 9.086241 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805509 6.152551 8.075688 7.531569 8.391764 33 H 5.792709 4.971677 6.892150 6.215993 7.073039 34 H 7.002937 6.439691 8.235321 7.760966 8.568224 35 H 6.183875 4.662472 7.124316 5.845826 6.978321 36 H 7.651090 6.349431 8.708746 7.584973 8.678826 37 H 6.461453 5.534624 7.555082 6.775366 7.690712 38 H 6.962017 5.267254 7.824812 6.357210 7.560732 39 H 8.745056 6.945565 9.631537 8.025172 9.310945 40 H 11.157768 10.230835 12.393537 11.562808 12.578042 41 H 11.162450 9.422366 12.094518 10.502159 11.793646 42 H 9.287828 8.600856 10.443771 9.836353 10.691866 43 H 2.916090 4.304250 4.246766 5.302422 5.276891 44 H 9.947163 8.448685 10.720515 9.341171 10.442391 45 H 1.084503 3.404051 2.133948 3.875354 3.386131 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398668 3.329167 0.000000 34 H 9.946917 2.562140 1.782539 0.000000 35 H 8.226903 3.061649 4.269606 4.699686 0.000000 36 H 9.963397 2.502390 4.747984 4.521845 1.777480 37 H 9.003313 2.488096 4.909165 4.831489 1.774752 38 H 8.741209 4.038719 2.568015 3.507107 3.450678 39 H 10.467935 4.301057 4.513787 4.670730 3.444612 40 H 13.943082 4.520721 6.127511 4.696260 6.453736 41 H 12.943860 5.785752 6.577199 6.217359 5.484675 42 H 12.000911 4.678432 3.636450 2.534655 6.707188 43 H 6.618955 5.166569 4.632173 5.206696 5.932630 44 H 11.473241 6.864984 4.778306 5.186492 7.124821 45 H 4.587350 6.825803 5.997172 7.006942 6.639304 46 H 4.600700 5.592622 4.468126 5.939827 3.822080 47 H 2.674357 8.951053 7.786838 9.075383 8.139040 48 H 2.673182 8.067998 6.701667 8.300855 6.074205 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963814 4.801230 0.000000 39 H 3.095567 4.632684 2.389882 0.000000 40 H 4.975497 6.200928 5.988353 4.955792 0.000000 41 H 4.460489 6.230149 4.724755 2.501792 4.297665 42 H 6.205236 6.991490 4.582168 5.346244 4.212537 43 H 6.842711 5.654940 6.600618 8.272139 9.365411 44 H 7.148533 8.296896 3.768049 4.598906 6.604829 45 H 7.950830 6.661180 7.482077 9.248868 11.196742 46 H 5.533347 4.945304 4.345983 5.923681 9.468861 47 H 9.689026 8.460606 8.859071 10.691140 13.301380 48 H 7.840460 7.199093 6.449723 8.003798 11.902861 41 42 43 44 45 41 H 0.000000 42 H 6.127892 0.000000 43 H 10.431205 7.513212 0.000000 44 H 5.502922 4.168881 9.341026 0.000000 45 H 11.600607 9.310650 2.267053 10.392952 0.000000 46 H 8.400491 8.022843 4.774075 7.655345 4.295411 47 H 13.147651 11.271430 4.702732 11.667774 2.461253 48 H 10.446540 10.256036 6.322298 9.330858 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611291363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000741 -0.000003112 -0.000002076 2 9 0.000000520 -0.000002448 -0.000000132 3 9 -0.000000289 0.000001261 0.000000626 4 8 -0.000000240 0.000001387 0.000000634 5 7 0.000000141 -0.000001216 0.000003325 6 7 0.000000147 -0.000000158 -0.000001506 7 7 -0.000000103 0.000000406 0.000003996 8 7 -0.000000071 -0.000001483 0.000005119 9 7 -0.000000610 0.000002683 -0.000001095 10 6 -0.000000062 0.000000044 0.000000263 11 6 0.000000255 -0.000000480 -0.000001574 12 6 0.000000209 -0.000001390 0.000001501 13 6 -0.000000056 0.000000331 0.000000235 14 6 -0.000000047 0.000001005 -0.000002749 15 6 0.000000318 -0.000001099 -0.000001540 16 6 0.000000031 -0.000000911 0.000000200 17 6 -0.000000400 0.000001926 0.000000663 18 6 0.000000256 -0.000001089 -0.000001731 19 6 0.000000191 -0.000000617 0.000000276 20 6 -0.000000598 0.000002230 0.000000761 21 6 0.000000022 -0.000001916 0.000003769 22 6 0.000000721 -0.000002795 -0.000001924 23 6 -0.000000212 0.000001007 0.000000502 24 6 0.000000223 -0.000000322 -0.000001544 25 6 -0.000000507 0.000000222 0.000005383 26 6 0.000000389 -0.000001076 -0.000002014 27 6 -0.000000185 0.000001345 -0.000001152 28 6 0.000000078 -0.000000469 -0.000001662 29 6 -0.000000531 0.000002100 -0.000000986 30 6 -0.000000318 0.000001250 -0.000001369 31 6 -0.000000009 0.000002223 -0.000001302 32 1 0.000000397 -0.000001433 -0.000001877 33 1 0.000000217 -0.000001446 0.000001589 34 1 0.000000469 -0.000002553 0.000001039 35 1 -0.000000267 0.000002000 -0.000002390 36 1 -0.000000153 0.000001489 -0.000002706 37 1 0.000000090 0.000000663 -0.000004028 38 1 -0.000000485 0.000001547 0.000001884 39 1 -0.000000636 0.000002956 0.000000841 40 1 0.000000317 -0.000001616 0.000000066 41 1 -0.000000765 0.000003496 0.000000982 42 1 0.000000418 -0.000003165 0.000003422 43 1 0.000000901 -0.000003771 -0.000002060 44 1 -0.000000573 0.000001024 0.000006227 45 1 0.000000649 -0.000002385 -0.000002403 46 1 -0.000000307 0.000001970 -0.000000748 47 1 0.000000370 -0.000001000 -0.000002167 48 1 -0.000000646 0.000003385 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000090 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 DE= 2.41D-11 DEPred=-1.65D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00075 0.00190 0.00270 0.00451 0.00653 Eigenvalues --- 0.00894 0.00979 0.01349 0.01495 0.01519 Eigenvalues --- 0.01616 0.01843 0.01986 0.02090 0.02110 Eigenvalues --- 0.02148 0.02155 0.02188 0.02191 0.02199 Eigenvalues --- 0.02204 0.02211 0.02217 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02297 0.02310 0.02487 Eigenvalues --- 0.02508 0.02698 0.02782 0.03015 0.04072 Eigenvalues --- 0.04900 0.05237 0.05389 0.05636 0.05711 Eigenvalues --- 0.05747 0.05854 0.06719 0.07104 0.07632 Eigenvalues --- 0.07885 0.08462 0.08923 0.09247 0.12566 Eigenvalues --- 0.14222 0.15072 0.15329 0.15968 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16023 Eigenvalues --- 0.16044 0.16056 0.16102 0.16312 0.17347 Eigenvalues --- 0.17758 0.20220 0.20532 0.21091 0.22040 Eigenvalues --- 0.22469 0.22752 0.23056 0.23701 0.24113 Eigenvalues --- 0.24251 0.24584 0.24927 0.25006 0.25224 Eigenvalues --- 0.25459 0.25987 0.26628 0.26874 0.27987 Eigenvalues --- 0.28579 0.29183 0.30176 0.31468 0.31871 Eigenvalues --- 0.32561 0.33881 0.34108 0.34256 0.34561 Eigenvalues --- 0.34574 0.34657 0.34968 0.35147 0.35280 Eigenvalues --- 0.35461 0.35485 0.35552 0.35623 0.35678 Eigenvalues --- 0.35705 0.35856 0.35946 0.36308 0.36652 Eigenvalues --- 0.37358 0.40280 0.41115 0.42213 0.42702 Eigenvalues --- 0.43060 0.43491 0.44471 0.46030 0.46179 Eigenvalues --- 0.46655 0.46875 0.47313 0.47571 0.47671 Eigenvalues --- 0.48175 0.49405 0.50124 0.50667 0.52379 Eigenvalues --- 0.52946 0.53373 0.55391 0.56534 0.60636 Eigenvalues --- 0.63549 0.65946 1.30534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.69415877D-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: 0.57846 0.42154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 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-3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000181 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.770270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757919 -1.550541 2.613080 2 9 0 -3.555514 -0.924498 1.740373 3 9 0 -6.938723 -0.986778 -1.491354 4 8 0 -0.783478 0.306950 -1.221725 5 7 0 -2.203956 2.004671 0.784567 6 7 0 1.569246 -1.036883 0.238658 7 7 0 -1.994791 2.742652 -0.325204 8 7 0 -3.829962 3.466235 0.764779 9 7 0 8.696937 0.780144 -1.731263 10 6 0 -1.506683 -0.179432 -0.116617 11 6 0 -0.867543 -1.537778 0.291053 12 6 0 -1.387880 0.834105 1.047036 13 6 0 -2.976264 -0.397494 -0.489789 14 6 0 -0.783490 -2.491098 -0.903659 15 6 0 0.498769 -1.349424 0.899641 16 6 0 -3.934638 -0.764447 0.453128 17 6 0 -3.420270 -0.237463 -1.803046 18 6 0 2.669167 -0.932597 1.066613 19 6 0 -5.270052 -0.968577 0.152844 20 6 0 -4.752020 -0.433268 -2.158140 21 6 0 -3.306839 2.438536 1.412941 22 6 0 2.416292 -1.173638 2.389641 23 6 0 -5.651800 -0.795557 -1.168978 24 6 0 3.973959 -0.574158 0.479409 25 6 0 -2.993662 3.608022 -0.292557 26 6 0 5.158137 -0.666407 1.223080 27 6 0 4.034355 -0.132037 -0.848481 28 6 0 6.375406 -0.316941 0.660521 29 6 0 5.247175 0.218439 -1.422421 30 6 0 6.421060 0.127656 -0.666464 31 6 0 7.681728 0.489068 -1.256187 32 1 0 -1.519430 -1.969343 1.057748 33 1 0 -0.343573 1.144365 1.131970 34 1 0 -1.718992 0.407375 1.993662 35 1 0 -0.125213 -2.073247 -1.666047 36 1 0 -1.773564 -2.651009 -1.336559 37 1 0 -0.383512 -3.455318 -0.583040 38 1 0 -1.026595 1.241790 -1.341625 39 1 0 -2.695054 0.039497 -2.559106 40 1 0 -5.980302 -1.249153 0.920320 41 1 0 -5.093578 -0.310054 -3.178672 42 1 0 -3.674927 1.985459 2.322991 43 1 0 3.095600 -1.143299 3.228602 44 1 0 -3.115200 4.364802 -1.054137 45 1 0 5.135398 -1.024919 2.246359 46 1 0 3.117504 -0.064830 -1.422005 47 1 0 7.289605 -0.391528 1.238402 48 1 0 5.290846 0.562764 -2.449567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445138 0.000000 3 F 8.740853 4.679107 0.000000 4 O 4.531215 4.239655 6.295513 0.000000 5 N 4.975510 3.364566 6.045379 2.987511 0.000000 6 N 2.561245 5.341437 8.682224 3.077973 4.877102 7 N 5.885782 4.488925 6.301668 2.864206 1.349058 8 N 7.045063 4.506178 5.880805 4.817504 2.186425 9 N 9.345236 12.848371 15.737009 9.505883 11.254259 10 C 3.802579 2.863781 5.661163 1.407430 2.463459 11 C 2.834449 3.114777 6.351363 2.387171 3.818180 12 C 3.569801 2.876114 6.369529 2.406340 1.450895 13 C 4.990134 2.363660 4.129343 2.416668 2.826807 14 C 3.953232 4.138751 6.363589 2.816068 5.007970 15 C 1.744557 4.162284 7.820784 2.981263 4.309051 16 C 5.225268 1.351425 3.585383 3.725968 3.282245 17 C 6.219614 3.611942 3.610837 2.754450 3.633500 18 C 2.535012 6.261044 9.942720 4.323624 5.696878 19 C 6.536656 2.337056 2.342687 4.862691 4.317433 20 C 7.373755 4.107473 2.352158 4.144167 4.593006 21 C 5.820252 3.388074 5.775664 4.225219 1.341433 22 C 1.715280 6.012162 10.129825 5.047042 5.833061 23 C 7.480538 3.588225 1.340397 4.991880 4.852344 24 C 3.981054 7.642364 11.096882 5.128685 6.701500 25 C 7.009127 4.999221 6.173557 4.079871 2.086759 26 C 4.698481 8.732808 12.401808 6.498252 7.843938 27 C 4.972886 8.058305 11.025077 4.852168 6.793297 28 C 6.073749 10.007916 13.503529 7.428439 8.888798 29 C 6.290309 9.423211 12.245547 6.034640 7.973755 30 C 6.755955 10.316585 13.431538 7.228127 8.945366 31 C 8.189650 11.715509 14.696633 8.467235 10.207276 32 H 2.789403 2.388162 6.068945 3.304411 4.041781 33 H 3.266419 3.868710 7.410777 2.536663 2.078903 34 H 3.217484 2.282729 6.429199 3.350222 2.061179 35 H 4.400463 4.968933 6.901801 2.509198 5.191926 36 H 4.818619 3.952682 5.428858 3.121375 5.134177 37 H 3.891815 4.675992 7.063252 3.836998 5.915729 38 H 5.159583 4.537284 6.319984 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348243 3.909378 40 H 6.954128 2.580210 2.608368 5.832392 4.986641 41 H 8.326056 5.190393 2.590282 4.773604 5.423571 42 H 5.677814 2.970109 5.834020 4.872668 2.128586 43 H 2.451421 6.819092 11.090091 6.079135 6.630861 44 H 7.964974 5.998321 6.591654 4.683073 3.127526 45 H 4.424148 8.706208 12.639476 6.988173 8.073497 46 H 4.904783 7.434301 10.098639 3.923773 6.121252 47 H 6.774657 10.869805 14.500043 8.468457 9.801808 48 H 7.116452 9.900790 12.364531 6.202454 8.289196 6 7 8 9 10 6 N 0.000000 7 N 5.225437 0.000000 8 N 7.050271 2.253771 0.000000 9 N 7.614864 10.960908 13.052529 0.000000 10 C 3.212909 2.969905 4.411958 10.375054 0.000000 11 C 2.488289 4.469065 5.834423 10.046980 1.555570 12 C 3.591472 2.427743 3.601603 10.460660 1.547727 13 C 4.647701 3.294069 4.151041 11.797954 1.531821 14 C 2.992490 5.403147 6.895976 10.063024 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534463 16 C 5.514795 4.082714 4.243437 12.911779 2.561604 17 C 5.450037 3.618991 4.525367 12.160073 2.551318 18 C 1.380655 6.098944 7.853630 6.862624 4.405112 19 C 6.840178 4.972835 4.702752 14.201573 3.854647 20 C 6.787297 4.587857 4.959815 13.510331 3.842455 21 C 6.101941 2.198886 1.322851 12.519062 3.526169 22 C 2.315797 6.493487 7.948855 7.761805 4.760201 23 C 7.360923 5.157964 5.022089 14.445942 4.320771 24 C 2.460633 6.875653 8.792462 5.387739 5.527069 25 C 6.532800 1.321996 1.355529 12.113500 4.072698 26 C 3.739850 8.073615 9.903267 4.831538 6.815553 27 C 2.842073 6.699870 8.797593 4.832293 5.589363 28 C 4.878059 8.966213 10.884523 3.509093 7.921502 29 C 4.226367 7.747362 9.885668 3.508811 6.890430 30 C 5.071044 8.819366 10.875569 2.595989 7.952719 31 C 6.474992 9.978998 12.060963 1.158047 9.282910 32 H 3.328710 4.933702 5.913535 10.941317 2.140811 33 H 3.035577 2.721102 4.204856 9.490078 2.159684 34 H 3.997303 3.302533 3.914457 11.068225 2.200612 35 H 2.751935 5.337234 7.093655 9.272348 2.809934 36 H 4.032505 5.492118 6.787125 11.025426 2.769147 37 H 3.215164 6.409176 7.848728 10.085242 3.494352 38 H 3.798426 2.055019 4.152585 9.742279 1.936751 39 H 5.212518 3.575994 4.907011 11.446019 2.725052 40 H 7.583232 5.776689 5.184886 15.052252 4.715167 41 H 7.523274 5.202285 5.604274 13.909056 4.717950 42 H 6.401590 3.226319 2.155171 13.074892 3.916596 43 H 3.358696 7.324086 8.676499 7.724952 5.770662 44 H 7.265918 2.101911 2.150991 12.362639 4.910839 45 H 4.092485 8.464462 10.136232 5.635982 7.100404 46 H 2.469776 5.934686 8.094302 5.651521 4.806275 47 H 5.842814 9.923103 11.779280 3.488884 8.902570 48 H 4.861659 7.895907 10.097093 3.487789 7.224951 11 12 13 14 15 11 C 0.000000 12 C 2.543244 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902239 3.059857 0.000000 15 C 1.507536 2.889458 3.861677 2.489879 0.000000 16 C 3.167236 3.064975 1.393639 3.840824 4.494071 17 C 3.548589 3.660851 1.395490 3.583347 4.888746 18 C 3.670974 4.425070 5.880443 4.269863 2.216359 19 C 4.441304 4.372699 2.449608 4.854226 5.829413 20 C 4.723097 4.816308 2.436798 4.643018 6.144929 21 C 4.797903 2.527942 3.431141 6.002934 5.393957 22 C 3.914109 4.506145 6.162239 4.777042 2.434727 23 C 5.056846 5.074202 2.788950 5.161947 6.512715 24 C 4.940058 5.572676 7.019697 5.312330 3.585327 25 C 5.598235 3.473854 4.010406 6.515947 6.180185 26 C 6.159285 6.718100 8.317134 6.569281 4.720258 27 C 5.225251 5.824693 7.024807 5.364685 4.127751 28 C 7.354404 7.857666 9.422497 7.643521 5.971437 29 C 6.588632 7.106421 8.299044 6.631714 5.513395 30 C 7.537522 8.025877 9.413644 7.669398 6.301426 31 C 8.921440 9.363850 10.722227 8.981402 7.721564 32 H 1.095001 2.806553 2.643472 2.158924 2.117174 33 H 2.859297 1.092727 3.455213 4.189738 2.642443 34 H 2.721665 1.089878 2.897598 4.203662 3.033428 35 H 2.160560 4.172271 3.510018 1.090488 2.737888 36 H 2.170087 4.239846 2.691066 1.092347 3.443576 37 H 2.162241 4.697346 4.010156 1.092017 2.722417 38 H 3.227527 2.449987 2.685905 3.766346 3.750253 39 H 3.735104 3.917189 2.133568 3.577498 4.908416 40 H 5.159417 5.044438 3.426073 5.645900 6.479880 41 H 5.604076 5.735669 3.423559 5.339428 6.999091 42 H 4.942002 2.860815 3.752110 6.229867 5.528753 43 H 4.948870 5.363856 7.158924 5.825760 3.494292 44 H 6.457705 4.456948 4.797630 7.243126 7.037784 45 H 6.334157 6.888214 8.583660 6.863346 4.839140 46 H 4.580911 5.215624 6.173630 4.623118 3.728002 47 H 8.291588 8.765703 10.410320 8.612287 6.866424 48 H 7.060384 7.543556 8.550318 6.972335 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634371 6.767524 0.000000 19 C 1.383897 2.789575 7.991712 0.000000 20 C 2.756178 1.392117 8.106933 2.428078 0.000000 21 C 3.402128 4.185261 6.870016 4.129221 4.805041 22 C 6.652205 7.247103 1.368375 8.007821 8.521453 23 C 2.362380 2.386050 8.617141 1.386680 1.385388 24 C 7.910929 7.745810 1.475049 9.258183 9.116974 25 C 4.534310 4.153471 7.384592 5.130847 4.785838 26 C 9.125843 9.106618 2.508050 10.487319 10.473692 27 C 8.099320 7.516232 2.484395 9.395448 8.888551 28 C 10.321836 10.101027 3.778909 11.674719 11.479460 29 C 9.422815 8.687769 3.763815 10.700586 10.047383 30 C 10.454177 9.913471 4.266661 11.770943 11.286162 31 C 11.808176 11.139177 5.704586 13.109490 12.500493 32 H 2.765966 3.846653 4.315004 3.985919 4.811559 33 H 4.123122 4.470999 3.659870 5.449166 5.722600 34 H 2.942023 4.210125 4.680906 4.229880 5.209932 35 H 4.551437 3.774423 4.071495 5.567588 4.933460 36 H 3.381174 2.958793 5.335357 4.156240 3.803231 37 H 4.574378 4.589652 4.290026 5.532060 5.540541 38 H 3.962681 2.851452 4.917949 5.012593 4.165490 39 H 3.355063 1.083638 6.547188 3.873177 2.148345 40 H 2.153590 3.872209 8.656496 1.082680 3.413394 41 H 3.839217 2.167389 8.869622 3.400558 1.083203 42 H 3.335539 4.693657 7.095144 3.997535 5.204892 43 H 7.567762 8.282184 2.213693 8.914872 9.544960 44 H 5.408561 4.672770 8.125202 5.877510 5.188398 45 H 9.249274 9.498274 2.735438 10.614112 10.840234 46 H 7.330641 6.551144 2.673433 8.581842 7.912462 47 H 11.257858 11.134432 4.655182 12.619684 12.511554 48 H 9.762002 8.771653 4.633878 10.984085 10.096344 21 22 23 24 25 21 C 0.000000 22 C 6.837834 0.000000 23 C 4.756522 8.826144 0.000000 24 C 7.934596 2.536669 9.768389 0.000000 25 C 2.091530 7.702342 5.217788 8.162983 0.000000 26 C 9.018456 3.022559 11.072189 1.401369 9.328437 27 C 8.100309 3.766762 9.714143 1.400860 7.980609 28 C 10.094784 4.404358 12.174967 2.421965 10.202604 29 C 9.281124 4.948090 10.948976 2.422034 8.982053 30 C 10.212546 5.203009 12.118530 2.791751 10.044389 31 C 11.474897 6.616757 13.395553 4.229693 11.163351 32 H 4.769737 4.230484 4.838653 5.697222 5.924836 33 H 3.245731 3.817294 6.102043 4.692573 3.888683 34 H 2.642747 4.444882 5.188093 5.972106 4.134697 35 H 6.321321 4.870026 5.694096 4.863482 6.510860 36 H 5.984493 5.798456 4.302499 6.375349 6.461737 37 H 6.875122 4.677799 5.930642 5.330800 7.535784 38 H 3.770855 5.622287 5.056986 5.623110 3.250993 39 H 4.680472 7.217178 3.372257 7.354242 4.238016 40 H 4.581390 8.524518 2.163060 9.986858 5.829514 41 H 5.641816 9.388825 2.141541 9.781182 5.300059 42 H 1.081185 6.862018 4.882205 8.273807 3.152447 43 H 7.557605 1.079923 9.796766 2.941683 8.488387 44 H 3.135873 8.551686 5.751246 8.775036 1.080506 45 H 9.163049 2.726936 11.317277 2.161998 9.694939 46 H 7.454927 4.031104 8.803333 2.146696 7.218854 47 H 10.969246 5.068158 13.169612 3.406309 11.139382 48 H 9.610290 5.890339 11.100740 3.406712 9.086218 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805504 6.152555 8.075684 7.531572 8.391763 33 H 5.792755 4.971684 6.892196 6.216005 7.073070 34 H 7.002979 6.439700 8.235362 7.760979 8.568253 35 H 6.183854 4.662480 7.124296 5.845831 6.978312 36 H 7.651071 6.349439 8.708727 7.584978 8.678818 37 H 6.461422 5.534637 7.555053 6.775373 7.690700 38 H 6.962028 5.267238 7.824823 6.357198 7.560734 39 H 8.745047 6.945546 9.631527 8.025153 9.310929 40 H 11.157782 10.230834 12.393549 11.562807 12.578047 41 H 11.162440 9.422348 12.094505 10.502138 11.793628 42 H 9.287908 8.600875 10.443853 9.836381 10.691923 43 H 2.916095 4.304244 4.246768 5.302417 5.276888 44 H 9.947205 8.448668 10.720559 9.341160 10.442411 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875153 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398700 3.329163 0.000000 34 H 9.946946 2.562137 1.782539 0.000000 35 H 8.226894 3.061650 4.269615 4.699690 0.000000 36 H 9.963388 2.502390 4.747987 4.521843 1.777480 37 H 9.003300 2.488096 4.909169 4.831490 1.774752 38 H 8.741211 4.038719 2.568011 3.507107 3.450683 39 H 10.467919 4.301065 4.513783 4.670731 3.444608 40 H 13.943087 4.520723 6.127515 4.696266 6.453719 41 H 12.943840 5.785761 6.577196 6.217360 5.484663 42 H 12.000972 4.678404 3.636467 2.534658 6.707160 43 H 6.618952 5.166571 4.632190 5.206722 5.932624 44 H 11.473264 6.864979 4.778304 5.186493 7.124811 45 H 4.587350 6.825794 5.997231 7.006995 6.639272 46 H 4.600700 5.592630 4.468109 5.939819 3.822109 47 H 2.674357 8.951047 7.786893 9.075433 8.139014 48 H 2.673183 8.068004 6.701667 8.300859 6.074221 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963821 4.801232 0.000000 39 H 3.095576 4.632689 2.389880 0.000000 40 H 4.975474 6.200913 5.988356 4.955792 0.000000 41 H 4.460487 6.230146 4.724755 2.501792 4.297665 42 H 6.205185 6.991459 4.582152 5.346194 4.212476 43 H 6.842707 5.654933 6.600614 8.272137 9.365435 44 H 7.148521 8.296887 3.768040 4.598882 6.604830 45 H 7.950800 6.661133 7.482095 9.248862 11.196760 46 H 5.533370 4.945340 4.345949 5.923658 9.468854 47 H 9.689000 8.460567 8.859088 10.691131 13.301396 48 H 7.840473 7.199114 6.449703 8.003775 11.902855 41 42 43 44 45 41 H 0.000000 42 H 6.127826 0.000000 43 H 10.431207 7.513274 0.000000 44 H 5.502900 4.168881 9.341042 0.000000 45 H 11.600600 9.310750 2.267067 10.393013 0.000000 46 H 8.400469 8.022830 4.774067 7.655296 4.295411 47 H 13.147639 11.271529 4.702737 11.667835 2.461254 48 H 10.446514 10.256045 6.322291 9.330826 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617385 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6614137984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3349 2823. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000703 -0.000003258 -0.000001973 2 9 0.000000506 -0.000002403 -0.000000157 3 9 -0.000000432 0.000001282 0.000000571 4 8 -0.000000382 0.000001475 0.000000602 5 7 -0.000000481 -0.000001110 0.000002840 6 7 -0.000000014 -0.000000307 -0.000001374 7 7 -0.000000303 0.000000231 0.000003792 8 7 -0.000000041 -0.000001223 0.000005412 9 7 -0.000000553 0.000002742 -0.000001035 10 6 0.000000138 -0.000000054 0.000000320 11 6 0.000000123 -0.000000184 -0.000001468 12 6 0.000000412 -0.000001503 0.000001362 13 6 -0.000000229 0.000000348 0.000000496 14 6 -0.000000022 0.000000984 -0.000002734 15 6 0.000000493 -0.000000995 -0.000001938 16 6 0.000000478 -0.000000842 0.000000245 17 6 -0.000000532 0.000001941 0.000000582 18 6 0.000000465 -0.000001081 -0.000001677 19 6 -0.000000241 -0.000000602 -0.000000080 20 6 -0.000000478 0.000002263 0.000000710 21 6 0.000000430 -0.000001906 0.000004153 22 6 0.000000678 -0.000002746 -0.000001925 23 6 -0.000000008 0.000000964 0.000000781 24 6 0.000000140 -0.000000350 -0.000001590 25 6 -0.000000125 -0.000000066 0.000005268 26 6 0.000000290 -0.000001112 -0.000002073 27 6 -0.000000227 0.000001295 -0.000000976 28 6 0.000000121 -0.000000291 -0.000001972 29 6 -0.000000258 0.000002080 -0.000000882 30 6 -0.000000135 0.000001273 -0.000001274 31 6 -0.000000317 0.000002105 -0.000001318 32 1 0.000000383 -0.000001477 -0.000001886 33 1 0.000000162 -0.000001387 0.000001676 34 1 0.000000362 -0.000002681 0.000001030 35 1 -0.000000273 0.000002001 -0.000002388 36 1 -0.000000156 0.000001460 -0.000002704 37 1 0.000000127 0.000000650 -0.000004047 38 1 -0.000000381 0.000001573 0.000001891 39 1 -0.000000626 0.000002894 0.000000837 40 1 0.000000393 -0.000001597 0.000000121 41 1 -0.000000756 0.000003485 0.000001029 42 1 0.000000342 -0.000003172 0.000003429 43 1 0.000000898 -0.000003703 -0.000002059 44 1 -0.000000631 0.000001040 0.000006233 45 1 0.000000641 -0.000002361 -0.000002388 46 1 -0.000000362 0.000001935 -0.000000779 47 1 0.000000338 -0.000000972 -0.000002164 48 1 -0.000000664 0.000003362 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 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 0.000000259 RMS 0.000000070 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= -9.55D-12 DEPred=-4.77D-11 R= 2.00D-01 Trust test= 2.00D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00102 0.00248 0.00352 0.00470 0.00585 Eigenvalues --- 0.00889 0.00956 0.01295 0.01489 0.01506 Eigenvalues --- 0.01604 0.01840 0.01966 0.02089 0.02108 Eigenvalues --- 0.02148 0.02154 0.02187 0.02193 0.02197 Eigenvalues --- 0.02205 0.02210 0.02218 0.02239 0.02251 Eigenvalues --- 0.02273 0.02282 0.02291 0.02310 0.02480 Eigenvalues --- 0.02504 0.02655 0.02788 0.02947 0.04079 Eigenvalues --- 0.04888 0.05224 0.05372 0.05638 0.05686 Eigenvalues --- 0.05738 0.05832 0.06718 0.07064 0.07197 Eigenvalues --- 0.07781 0.08452 0.08805 0.09231 0.12219 Eigenvalues --- 0.13688 0.14740 0.15309 0.15965 0.15995 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16014 Eigenvalues --- 0.16033 0.16056 0.16101 0.16319 0.17298 Eigenvalues --- 0.17557 0.19498 0.20520 0.20774 0.22058 Eigenvalues --- 0.22454 0.22784 0.23045 0.23727 0.24070 Eigenvalues --- 0.24231 0.24580 0.24925 0.25001 0.25175 Eigenvalues --- 0.25482 0.25967 0.26620 0.26830 0.27922 Eigenvalues --- 0.28373 0.29222 0.30040 0.31472 0.31783 Eigenvalues --- 0.32641 0.33770 0.34120 0.34266 0.34552 Eigenvalues --- 0.34576 0.34632 0.34955 0.35049 0.35341 Eigenvalues --- 0.35466 0.35484 0.35530 0.35615 0.35658 Eigenvalues --- 0.35698 0.35843 0.35948 0.36279 0.36734 Eigenvalues --- 0.37251 0.40079 0.41095 0.42169 0.42483 Eigenvalues --- 0.42898 0.43377 0.44478 0.45973 0.46159 Eigenvalues --- 0.46577 0.46836 0.47289 0.47550 0.47692 Eigenvalues --- 0.48082 0.49423 0.49970 0.50470 0.52380 Eigenvalues --- 0.52945 0.53341 0.55355 0.56534 0.60505 Eigenvalues --- 0.63911 0.66220 1.30421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-8.79392922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02069643D-03 Quartic linear search produced a step of -0.40558. Iteration 1 RMS(Cart)= 0.00003728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 0.00000 2.04186 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 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 -0.00000 2.71732 A1 1.56114 0.00000 -0.00000 0.00000 -0.00000 1.56114 A2 1.87579 0.00000 -0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 -0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 0.00000 1.92103 A19 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 -0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 -0.00000 0.00000 0.00000 1.87773 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 -0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 -0.00000 0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07455 A40 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 -0.00000 -0.00000 0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 -0.00000 0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 0.00000 -0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 -0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 A49 2.11465 -0.00000 -0.00000 0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 -0.00000 0.00000 2.12639 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 -0.00000 0.00000 0.00000 2.09167 A54 1.92504 -0.00000 -0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 0.00000 -0.00000 -0.00000 -0.00000 2.10963 A59 2.25226 -0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 0.00000 0.00000 -0.00000 0.00000 2.06664 A61 2.08191 -0.00000 -0.00000 0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A65 2.07988 -0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 -0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07695 A72 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 0.00000 -0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 -0.00000 -0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 -0.00000 -0.00000 0.00000 0.00000 2.09285 A81 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 -0.00000 -0.00000 0.00000 -0.00000 3.14173 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 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13837 D3 -0.00613 -0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90018 0.00000 -0.00000 0.00000 0.00000 -2.90018 D6 -0.82131 -0.00000 -0.00000 0.00000 0.00000 -0.82131 D7 1.30076 -0.00000 -0.00000 0.00000 0.00000 1.30076 D8 3.02894 0.00000 0.00001 -0.00001 0.00000 3.02894 D9 0.01402 0.00000 -0.00000 0.00000 -0.00000 0.01402 D10 -1.01989 0.00000 0.00001 -0.00001 0.00000 -1.01989 D11 1.05746 0.00000 0.00001 -0.00001 0.00000 1.05746 D12 3.12681 0.00000 0.00001 -0.00001 0.00000 3.12681 D13 1.96644 0.00000 0.00002 -0.00001 0.00001 1.96645 D14 -2.23939 0.00000 0.00002 -0.00001 0.00001 -2.23939 D15 -0.17004 0.00000 0.00002 -0.00001 0.00001 -0.17004 D16 -0.01984 -0.00000 0.00000 -0.00000 0.00000 -0.01983 D17 3.12895 -0.00000 -0.00000 0.00000 -0.00000 3.12895 D18 -3.01905 -0.00000 -0.00001 0.00001 -0.00000 -3.01905 D19 0.12974 -0.00000 -0.00001 0.00001 -0.00000 0.12973 D20 -0.00439 -0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D21 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 D22 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D23 -3.13489 0.00000 0.00000 -0.00000 -0.00000 -3.13489 D24 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D25 3.13231 0.00000 0.00000 -0.00000 0.00000 3.13231 D26 0.01601 0.00000 -0.00000 0.00000 -0.00000 0.01601 D27 -3.13318 0.00000 0.00000 -0.00000 0.00000 -3.13318 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 -0.00000 -0.00000 0.00000 0.00000 3.13961 D30 -0.92889 -0.00000 0.00000 -0.00001 -0.00000 -0.92889 D31 1.22446 0.00000 0.00000 -0.00001 -0.00000 1.22446 D32 -3.00922 -0.00000 0.00000 -0.00001 -0.00000 -3.00922 D33 -2.99497 0.00000 0.00000 -0.00001 -0.00000 -2.99497 D34 -0.84162 0.00000 0.00000 -0.00001 -0.00000 -0.84162 D35 1.20789 0.00000 0.00000 -0.00001 -0.00000 1.20789 D36 1.16506 0.00000 0.00000 -0.00001 -0.00000 1.16505 D37 -2.96478 0.00000 0.00000 -0.00001 -0.00000 -2.96479 D38 -0.91527 0.00000 0.00000 -0.00001 -0.00000 -0.91528 D39 1.29053 -0.00000 -0.00000 -0.00000 -0.00000 1.29053 D40 -0.78989 -0.00000 -0.00000 -0.00000 -0.00000 -0.78989 D41 -2.90117 0.00000 -0.00000 -0.00000 -0.00000 -2.90117 D42 -2.94490 -0.00000 -0.00000 -0.00000 -0.00000 -2.94490 D43 1.25786 -0.00000 -0.00000 -0.00000 -0.00000 1.25786 D44 -0.85341 0.00000 -0.00000 -0.00000 -0.00000 -0.85342 D45 -0.83210 0.00000 -0.00000 -0.00000 -0.00000 -0.83210 D46 -2.91252 0.00000 -0.00000 -0.00000 -0.00000 -2.91252 D47 1.25939 0.00000 -0.00000 -0.00000 -0.00000 1.25938 D48 -3.04268 0.00000 0.00000 -0.00000 -0.00000 -3.04268 D49 0.10015 0.00000 0.00000 -0.00000 -0.00000 0.10015 D50 1.18218 -0.00000 0.00000 -0.00000 -0.00000 1.18218 D51 -1.95817 -0.00000 0.00000 -0.00000 -0.00000 -1.95818 D52 -0.93663 0.00000 0.00000 -0.00000 -0.00000 -0.93664 D53 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20619 D54 1.10610 -0.00000 -0.00000 -0.00000 -0.00000 1.10609 D55 -0.99505 -0.00000 -0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08737 -0.00000 -0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 0.00000 -0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 0.00000 -0.00000 -0.00000 -0.00000 3.11899 D59 1.02667 0.00000 -0.00000 -0.00000 -0.00000 1.02667 D60 -3.12888 0.00000 -0.00000 -0.00000 -0.00000 -3.12888 D61 1.05316 0.00000 -0.00000 -0.00000 -0.00000 1.05316 D62 -1.03916 0.00000 -0.00000 -0.00000 -0.00000 -1.03916 D63 1.86191 -0.00000 -0.00000 -0.00000 -0.00000 1.86191 D64 -1.28302 -0.00000 0.00000 -0.00000 -0.00000 -1.28303 D65 -2.25663 -0.00000 -0.00000 -0.00000 -0.00000 -2.25663 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 2.96527 0.00000 0.00000 -0.00000 -0.00000 2.96527 D69 0.00761 -0.00000 -0.00000 0.00000 -0.00000 0.00760 D70 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D71 -3.13517 0.00000 -0.00000 0.00000 0.00000 -3.13517 D72 -0.00234 -0.00000 -0.00000 0.00000 0.00000 -0.00234 D73 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D74 0.00766 0.00000 0.00000 0.00000 0.00000 0.00766 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13595 -0.00000 0.00000 -0.00000 -0.00000 3.13595 D78 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 0.00000 -0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 -0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 -0.00000 -0.00000 0.00000 0.00000 -0.00701 D85 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D86 -3.12664 0.00000 -0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 0.00000 0.00000 3.13890 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95710 -0.00000 -0.00002 -0.00004 -0.00006 -2.95716 D90 0.18456 -0.00000 -0.00002 -0.00004 -0.00006 0.18450 D91 0.19265 -0.00000 -0.00002 -0.00005 -0.00006 0.19258 D92 -2.94888 -0.00000 -0.00002 -0.00005 -0.00006 -2.94894 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 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 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 -0.00206 -0.00000 -0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 0.00000 -0.00000 -0.00001 -0.00001 0.02107 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 -0.00000 -0.00000 -0.00000 -0.00001 -3.12059 D105 3.13519 -0.00000 -0.00000 0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 -0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 -0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000242 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.186880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757917 -1.550550 2.613073 2 9 0 -3.555515 -0.924516 1.740365 3 9 0 -6.938723 -0.986767 -1.491364 4 8 0 -0.783477 0.306960 -1.221720 5 7 0 -2.203958 2.004666 0.784582 6 7 0 1.569247 -1.036886 0.238654 7 7 0 -1.994791 2.742654 -0.325183 8 7 0 -3.829959 3.466235 0.764806 9 7 0 8.696939 0.780136 -1.731268 10 6 0 -1.506684 -0.179432 -0.116616 11 6 0 -0.867543 -1.537779 0.291045 12 6 0 -1.387883 0.834097 1.047044 13 6 0 -2.976264 -0.397491 -0.489792 14 6 0 -0.783491 -2.491093 -0.903672 15 6 0 0.498769 -1.349429 0.899634 16 6 0 -3.934638 -0.764454 0.453122 17 6 0 -3.420269 -0.237447 -1.803047 18 6 0 2.669166 -0.932599 1.066609 19 6 0 -5.270052 -0.968581 0.152835 20 6 0 -4.752019 -0.433249 -2.158143 21 6 0 -3.306838 2.438530 1.412960 22 6 0 2.416290 -1.173642 2.389637 23 6 0 -5.651799 -0.795549 -1.168985 24 6 0 3.973958 -0.574159 0.479406 25 6 0 -2.993660 3.608027 -0.292529 26 6 0 5.158129 -0.666339 1.223100 27 6 0 4.034365 -0.132107 -0.848506 28 6 0 6.375398 -0.316876 0.660540 29 6 0 5.247185 0.218365 -1.422447 30 6 0 6.421061 0.127651 -0.666468 31 6 0 7.681730 0.489061 -1.256192 32 1 0 -1.519430 -1.969348 1.057738 33 1 0 -0.343576 1.144357 1.131983 34 1 0 -1.718997 0.407360 1.993666 35 1 0 -0.125215 -2.073238 -1.666058 36 1 0 -1.773566 -2.651002 -1.336572 37 1 0 -0.383512 -3.455315 -0.583059 38 1 0 -1.026593 1.241800 -1.341613 39 1 0 -2.695054 0.039521 -2.559104 40 1 0 -5.980302 -1.249165 0.920308 41 1 0 -5.093577 -0.310025 -3.178674 42 1 0 -3.674928 1.985447 2.323008 43 1 0 3.095596 -1.143308 3.228600 44 1 0 -3.115196 4.364813 -1.054104 45 1 0 5.135383 -1.024792 2.246399 46 1 0 3.117521 -0.064952 -1.422047 47 1 0 7.289590 -0.391409 1.238440 48 1 0 5.290863 0.562636 -2.449611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445136 0.000000 3 F 8.740854 4.679107 0.000000 4 O 4.531211 4.239656 6.295514 0.000000 5 N 4.975504 3.364571 6.045378 2.987511 0.000000 6 N 2.561245 5.341437 8.682225 3.077974 4.877104 7 N 5.885776 4.488930 6.301668 2.864205 1.349058 8 N 7.045057 4.506188 5.880812 4.817506 2.186425 9 N 9.345238 12.848373 15.737008 9.505883 11.254267 10 C 3.802576 2.863781 5.661163 1.407430 2.463459 11 C 2.834449 3.114773 6.351364 2.387171 3.818180 12 C 3.569796 2.876116 6.369528 2.406340 1.450895 13 C 4.990133 2.363660 4.129343 2.416668 2.826807 14 C 3.953234 4.138745 6.363588 2.816070 5.007971 15 C 1.744557 4.162283 7.820786 2.981262 4.309051 16 C 5.225266 1.351425 3.585383 3.725969 3.282247 17 C 6.219614 3.611942 3.610837 2.754450 3.633498 18 C 2.535012 6.261044 9.942721 4.323621 5.696876 19 C 6.536656 2.337056 2.342687 4.862691 4.317434 20 C 7.373755 4.107473 2.352158 4.144168 4.593003 21 C 5.820246 3.388084 5.775668 4.225220 1.341433 22 C 1.715279 6.012160 10.129825 5.047038 5.833055 23 C 7.480538 3.588225 1.340397 4.991880 4.852343 24 C 3.981055 7.642365 11.096882 5.128683 6.701501 25 C 7.009120 4.999229 6.173561 4.079871 2.086759 26 C 4.698480 8.732800 12.401806 6.498241 7.843907 27 C 4.972889 8.058315 11.025079 4.852181 6.793338 28 C 6.073749 10.007911 13.503527 7.428429 8.888773 29 C 6.290311 9.423221 12.245548 6.034652 7.973793 30 C 6.755956 10.316587 13.431538 7.228127 8.945372 31 C 8.189652 11.715512 14.696632 8.467235 10.207283 32 H 2.789403 2.388157 6.068948 3.304412 4.041779 33 H 3.266411 3.868710 7.410776 2.536664 2.078903 34 H 3.217480 2.282729 6.429196 3.350222 2.061179 35 H 4.400465 4.968928 6.901799 2.509200 5.191927 36 H 4.818619 3.952675 5.428857 3.121379 5.134177 37 H 3.891818 4.675986 7.063253 3.837000 5.915729 38 H 5.159577 4.537286 6.319985 0.973348 2.547323 39 H 6.418937 4.489454 4.494670 2.348243 3.909374 40 H 6.954127 2.580210 2.608368 5.832392 4.986643 41 H 8.326057 5.190393 2.590282 4.773605 5.423568 42 H 5.677810 2.970121 5.834025 4.872669 2.128586 43 H 2.451420 6.819090 11.090091 6.079130 6.630854 44 H 7.964967 5.998328 6.591659 4.683074 3.127525 45 H 4.424147 8.706195 12.639476 6.988155 8.073441 46 H 4.904787 7.434320 10.098643 3.923803 6.121329 47 H 6.774657 10.869794 14.500040 8.468442 9.801765 48 H 7.116455 9.900804 12.364532 6.202474 8.289258 6 7 8 9 10 6 N 0.000000 7 N 5.225438 0.000000 8 N 7.050273 2.253771 0.000000 9 N 7.614864 10.960915 13.052535 0.000000 10 C 3.212911 2.969905 4.411960 10.375056 0.000000 11 C 2.488289 4.469065 5.834425 10.046979 1.555570 12 C 3.591474 2.427743 3.601603 10.460667 1.547727 13 C 4.647702 3.294070 4.151046 11.797955 1.531821 14 C 2.992491 5.403148 6.895980 10.063021 2.546810 15 C 1.296341 4.946025 6.476626 8.869424 2.534463 16 C 5.514795 4.082716 4.243446 12.911780 2.561604 17 C 5.450038 3.618988 4.525370 12.160072 2.551318 18 C 1.380655 6.098940 7.853627 6.862625 4.405111 19 C 6.840179 4.972837 4.702762 14.201574 3.854647 20 C 6.787298 4.587855 4.959819 13.510329 3.842455 21 C 6.101944 2.198886 1.322851 12.519070 3.526171 22 C 2.315797 6.493479 7.948846 7.761808 4.760198 23 C 7.360924 5.157964 5.022096 14.445942 4.320771 24 C 2.460633 6.875652 8.792460 5.387740 5.527069 25 C 6.532801 1.321996 1.355529 12.113506 4.072700 26 C 3.739854 8.073579 9.903228 4.831538 6.815544 27 C 2.842067 6.699914 8.797637 4.832293 5.589376 28 C 4.878062 8.966183 10.884489 3.509093 7.921494 29 C 4.226363 7.747403 9.885711 3.508811 6.890442 30 C 5.071044 8.819370 10.875573 2.595989 7.952721 31 C 6.474992 9.979004 12.060969 1.158047 9.282912 32 H 3.328710 4.933702 5.913537 10.941317 2.140811 33 H 3.035581 2.721103 4.204854 9.490088 2.159684 34 H 3.997307 3.302533 3.914457 11.068234 2.200611 35 H 2.751937 5.337235 7.093658 9.272345 2.809934 36 H 4.032506 5.492120 6.787130 11.025423 2.769148 37 H 3.215164 6.409177 7.848731 10.085237 3.494352 38 H 3.798426 2.055018 4.152586 9.742281 1.936751 39 H 5.212520 3.575989 4.907011 11.446018 2.725052 40 H 7.583232 5.776692 5.184897 15.052253 4.715167 41 H 7.523276 5.202282 5.604276 13.909053 4.717950 42 H 6.401593 3.226319 2.155171 13.074900 3.916599 43 H 3.358696 7.324078 8.676489 7.724958 5.770659 44 H 7.265919 2.101911 2.150991 12.362645 4.910840 45 H 4.092494 8.464400 10.136162 5.635981 7.100389 46 H 2.469765 5.934771 8.094386 5.651521 4.806301 47 H 5.842819 9.923054 11.779223 3.488885 8.902558 48 H 4.861653 7.895976 10.097166 3.487789 7.224969 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521244 2.530144 0.000000 14 C 1.530758 3.902239 3.059857 0.000000 15 C 1.507537 2.889458 3.861677 2.489880 0.000000 16 C 3.167234 3.064975 1.393639 3.840820 4.494071 17 C 3.548591 3.660850 1.395490 3.583350 4.888748 18 C 3.670975 4.425070 5.880443 4.269865 2.216360 19 C 4.441303 4.372699 2.449608 4.854223 5.829413 20 C 4.723099 4.816306 2.436798 4.643020 6.144930 21 C 4.797905 2.527942 3.431145 6.002936 5.393958 22 C 3.914108 4.506141 6.162237 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161946 6.512715 24 C 4.940059 5.572678 7.019697 5.312331 3.585328 25 C 5.598236 3.473854 4.010409 6.515950 6.180184 26 C 6.159290 6.718078 8.317128 6.569302 4.720262 27 C 5.225245 5.824726 7.024815 5.364661 4.127748 28 C 7.354408 7.857649 9.422491 7.643537 5.971440 29 C 6.588627 7.106451 8.299051 6.631692 5.513392 30 C 7.537522 8.025883 9.413645 7.669397 6.301427 31 C 8.921440 9.363857 10.722228 8.981400 7.721564 32 H 1.095001 2.806550 2.643474 2.158924 2.117174 33 H 2.859296 1.092727 3.455212 4.189739 2.642442 34 H 2.721664 1.089878 2.897596 4.203661 3.033430 35 H 2.160560 4.172272 3.510017 1.090488 2.737889 36 H 2.170087 4.239845 2.691066 1.092347 3.443576 37 H 2.162241 4.697345 4.010156 1.092017 2.722417 38 H 3.227527 2.449987 2.685906 3.766348 3.750252 39 H 3.735107 3.917187 2.133568 3.577504 4.908417 40 H 5.159416 5.044438 3.426073 5.645895 6.479880 41 H 5.604078 5.735667 3.423559 5.339432 6.999093 42 H 4.942004 2.860815 3.752114 6.229870 5.528755 43 H 4.948869 5.363850 7.158922 5.825762 3.494291 44 H 6.457706 4.456949 4.797633 7.243129 7.037784 45 H 6.334168 6.888172 8.583651 6.863385 4.839148 46 H 4.580900 5.215685 6.173646 4.623069 3.727995 47 H 8.291594 8.765673 10.410311 8.612313 6.866428 48 H 7.060376 7.543602 8.550329 6.972300 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634370 6.767525 0.000000 19 C 1.383897 2.789575 7.991712 0.000000 20 C 2.756178 1.392117 8.106934 2.428078 0.000000 21 C 3.402135 4.185262 6.870015 4.129229 4.805043 22 C 6.652204 7.247102 1.368375 8.007820 8.521452 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910929 7.745810 1.475049 9.258183 9.116974 25 C 4.534316 4.153472 7.384588 5.130853 4.785839 26 C 9.125837 9.106614 2.508051 10.487315 10.473689 27 C 8.099327 7.516237 2.484396 9.395454 8.888553 28 C 10.321831 10.101023 3.778910 11.674716 11.479457 29 C 9.422822 8.687773 3.763815 10.700591 10.047385 30 C 10.454178 9.913470 4.266662 11.770943 11.286161 31 C 11.808177 11.139176 5.704587 13.109490 12.500491 32 H 2.765965 3.846656 4.315005 3.985919 4.811562 33 H 4.123122 4.470998 3.659868 5.449166 5.722599 34 H 2.942021 4.210122 4.680908 4.229877 5.209930 35 H 4.551434 3.774424 4.071498 5.567584 4.933460 36 H 3.381169 2.958797 5.335359 4.156235 3.803235 37 H 4.574375 4.589656 4.290028 5.532058 5.540544 38 H 3.962683 2.851452 4.917945 5.012595 4.165491 39 H 3.355063 1.083638 6.547188 3.873177 2.148345 40 H 2.153590 3.872209 8.656496 1.082680 3.413394 41 H 3.839217 2.167389 8.869623 3.400558 1.083203 42 H 3.335547 4.693659 7.095143 3.997543 5.204895 43 H 7.567760 8.282182 2.213694 8.914871 9.544959 44 H 5.408567 4.672771 8.125198 5.877517 5.188400 45 H 9.249265 9.498269 2.735439 10.614106 10.840232 46 H 7.330656 6.551154 2.673433 8.581852 7.912468 47 H 11.257849 11.134425 4.655182 12.619678 12.511549 48 H 9.762013 8.771659 4.633879 10.984092 10.096347 21 22 23 24 25 21 C 0.000000 22 C 6.837827 0.000000 23 C 4.756526 8.826143 0.000000 24 C 7.934596 2.536670 9.768389 0.000000 25 C 2.091530 7.702333 5.217792 8.162981 0.000000 26 C 9.018422 3.022556 11.072186 1.401369 9.328397 27 C 8.100350 3.766767 9.714146 1.400860 7.980654 28 C 10.094756 4.404357 12.174964 2.421965 10.202570 29 C 9.281163 4.948095 10.948978 2.422034 8.982096 30 C 10.212551 5.203012 12.118530 2.791751 10.044392 31 C 11.474904 6.616760 13.395552 4.229693 11.163356 32 H 4.769738 4.230484 4.838655 5.697222 5.924837 33 H 3.245729 3.817286 6.102042 4.692575 3.888682 34 H 2.642747 4.444880 5.188090 5.972110 4.134697 35 H 6.321324 4.870029 5.694094 4.863484 6.510862 36 H 5.984495 5.798458 4.302498 6.375350 6.461741 37 H 6.875124 4.677803 5.930642 5.330801 7.535786 38 H 3.770856 5.622280 5.056987 5.623107 3.250993 39 H 4.680472 7.217177 3.372257 7.354242 4.238013 40 H 4.581398 8.524517 2.163060 9.986858 5.829521 41 H 5.641817 9.388825 2.141541 9.781182 5.300058 42 H 1.081185 6.862013 4.882209 8.273809 3.152447 43 H 7.557597 1.079923 9.796765 2.941686 8.488378 44 H 3.135873 8.551677 5.751251 8.775033 1.080506 45 H 9.162986 2.726929 11.317274 2.161999 9.694870 46 H 7.455004 4.031111 8.803340 2.146696 7.218941 47 H 10.969198 5.068155 13.169608 3.406309 11.139325 48 H 9.610354 5.890345 11.100744 3.406712 9.086293 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805510 6.152549 8.075688 7.531567 8.391763 33 H 5.792726 4.971726 6.892175 6.216043 7.073078 34 H 7.002961 6.439731 8.235349 7.761008 8.568261 35 H 6.183875 4.662454 7.124313 5.845808 6.978310 36 H 7.651091 6.349417 8.708743 7.584958 8.678816 37 H 6.461453 5.534601 7.555078 6.775341 7.690696 38 H 6.962006 5.267264 7.824804 6.357220 7.560734 39 H 8.745043 6.945551 9.631522 8.025157 9.310928 40 H 11.157778 10.230839 12.393545 11.562812 12.578048 41 H 11.162439 9.422349 12.094502 10.502137 11.793626 42 H 9.287877 8.600914 10.443828 9.836418 10.691930 43 H 2.916088 4.304254 4.246766 5.302427 5.276894 44 H 9.947163 8.448714 10.720522 9.341206 10.442413 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800989 0.000000 33 H 8.398709 3.329160 0.000000 34 H 9.946955 2.562133 1.782539 0.000000 35 H 8.226892 3.061650 4.269617 4.699690 0.000000 36 H 9.963386 2.502390 4.747987 4.521840 1.777480 37 H 9.003296 2.488096 4.909169 4.831489 1.774752 38 H 8.741213 4.038719 2.568011 3.507107 3.450685 39 H 10.467918 4.301069 4.513783 4.670728 3.444612 40 H 13.943087 4.520722 6.127514 4.696264 6.453715 41 H 12.943837 5.785765 6.577195 6.217357 5.484665 42 H 12.000979 4.678406 3.636465 2.534658 6.707163 43 H 6.618958 5.166570 4.632182 5.206720 5.932627 44 H 11.473268 6.864980 4.778304 5.186493 7.124814 45 H 4.587349 6.825806 5.997176 7.006958 6.639311 46 H 4.600700 5.592618 4.468187 5.939872 3.822053 47 H 2.674358 8.951054 7.786856 9.075408 8.139040 48 H 2.673183 8.067995 6.701725 8.300901 6.074182 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963824 4.801234 0.000000 39 H 3.095584 4.632695 2.389879 0.000000 40 H 4.975468 6.200909 5.988357 4.955792 0.000000 41 H 4.460492 6.230151 4.724755 2.501792 4.297665 42 H 6.205188 6.991461 4.582153 5.346194 4.212485 43 H 6.842709 5.654936 6.600608 8.272135 9.365433 44 H 7.148526 8.296890 3.768041 4.598880 6.604838 45 H 7.950837 6.661191 7.482060 9.248857 11.196754 46 H 5.533326 4.945270 4.346004 5.923668 9.468863 47 H 9.689026 8.460606 8.859060 10.691125 13.301390 48 H 7.840439 7.199061 6.449742 8.003781 11.902863 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.431206 7.513268 0.000000 44 H 5.502899 4.168881 9.341032 0.000000 45 H 11.600600 9.310692 2.267046 10.392940 0.000000 46 H 8.400472 8.022901 4.774081 7.655388 4.295411 47 H 13.147636 11.271485 4.702730 11.667774 2.461252 48 H 10.446514 10.256105 6.322304 9.330906 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617384 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611968346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1877. 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 3.00D-15 for 407. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2402 727. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 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 0.000000754 -0.000003125 -0.000001930 2 9 0.000000444 -0.000002391 -0.000000189 3 9 -0.000000418 0.000001273 0.000000577 4 8 -0.000000354 0.000001366 0.000000606 5 7 -0.000000158 -0.000001385 0.000003082 6 7 0.000000276 -0.000000244 -0.000001544 7 7 -0.000000214 0.000000000 0.000003979 8 7 0.000000034 -0.000001201 0.000005153 9 7 -0.000000386 0.000002780 -0.000001142 10 6 0.000000023 -0.000000026 0.000000353 11 6 0.000000164 -0.000000459 -0.000001558 12 6 0.000000285 -0.000001229 0.000001425 13 6 -0.000000307 0.000000301 0.000000431 14 6 -0.000000065 0.000001024 -0.000002727 15 6 0.000000149 -0.000001040 -0.000001737 16 6 0.000000390 -0.000000826 0.000000090 17 6 -0.000000388 0.000001936 0.000000756 18 6 0.000000473 -0.000001079 -0.000001434 19 6 0.000000030 -0.000000589 0.000000140 20 6 -0.000000413 0.000002280 0.000000689 21 6 0.000000455 -0.000001807 0.000003810 22 6 0.000000707 -0.000002760 -0.000002111 23 6 -0.000000159 0.000000951 0.000000750 24 6 -0.000000003 -0.000000339 -0.000001690 25 6 -0.000000656 0.000000274 0.000005506 26 6 0.000000352 -0.000001145 -0.000002037 27 6 -0.000000164 0.000001340 -0.000000983 28 6 0.000000285 -0.000000282 -0.000002105 29 6 -0.000000309 0.000002126 -0.000000817 30 6 -0.000000022 0.000001282 -0.000001289 31 6 -0.000000686 0.000002012 -0.000001091 32 1 0.000000428 -0.000001452 -0.000001956 33 1 0.000000207 -0.000001417 0.000001668 34 1 0.000000408 -0.000002630 0.000000981 35 1 -0.000000246 0.000002020 -0.000002424 36 1 -0.000000130 0.000001469 -0.000002698 37 1 0.000000133 0.000000657 -0.000004036 38 1 -0.000000394 0.000001583 0.000001878 39 1 -0.000000646 0.000002877 0.000000823 40 1 0.000000350 -0.000001592 0.000000082 41 1 -0.000000790 0.000003476 0.000000985 42 1 0.000000373 -0.000003189 0.000003457 43 1 0.000000881 -0.000003728 -0.000002112 44 1 -0.000000578 0.000000995 0.000006220 45 1 0.000000622 -0.000002455 -0.000002396 46 1 -0.000000359 0.000001992 -0.000000738 47 1 0.000000287 -0.000001029 -0.000002217 48 1 -0.000000667 0.000003407 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 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 0.000000277 RMS 0.000000071 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= -2.86D-11 DEPred=-2.19D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00262 0.00330 0.00480 0.00569 Eigenvalues --- 0.00889 0.00964 0.01309 0.01472 0.01510 Eigenvalues --- 0.01620 0.01843 0.01965 0.02089 0.02109 Eigenvalues --- 0.02148 0.02155 0.02188 0.02193 0.02194 Eigenvalues --- 0.02205 0.02210 0.02219 0.02239 0.02242 Eigenvalues --- 0.02273 0.02283 0.02295 0.02311 0.02476 Eigenvalues --- 0.02504 0.02690 0.02785 0.02932 0.04084 Eigenvalues --- 0.04889 0.05209 0.05369 0.05636 0.05698 Eigenvalues --- 0.05736 0.05845 0.06695 0.06983 0.07101 Eigenvalues --- 0.07832 0.08456 0.08823 0.09246 0.12232 Eigenvalues --- 0.14117 0.14985 0.15293 0.15965 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16015 Eigenvalues --- 0.16037 0.16056 0.16104 0.16318 0.17296 Eigenvalues --- 0.17669 0.20064 0.20541 0.21052 0.22061 Eigenvalues --- 0.22470 0.22771 0.23009 0.23711 0.24103 Eigenvalues --- 0.24232 0.24566 0.24927 0.25002 0.25160 Eigenvalues --- 0.25515 0.25970 0.26589 0.26861 0.27961 Eigenvalues --- 0.28503 0.29275 0.30087 0.31465 0.31801 Eigenvalues --- 0.32604 0.33778 0.34114 0.34186 0.34558 Eigenvalues --- 0.34573 0.34598 0.34959 0.35109 0.35319 Eigenvalues --- 0.35468 0.35485 0.35542 0.35626 0.35663 Eigenvalues --- 0.35702 0.35869 0.35944 0.36268 0.36714 Eigenvalues --- 0.37293 0.40110 0.41413 0.42189 0.42595 Eigenvalues --- 0.42997 0.43449 0.44440 0.46039 0.46235 Eigenvalues --- 0.46504 0.46827 0.47294 0.47545 0.47676 Eigenvalues --- 0.48126 0.49459 0.50034 0.50579 0.52339 Eigenvalues --- 0.52945 0.53407 0.55381 0.56519 0.60414 Eigenvalues --- 0.63827 0.66219 1.30243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.10436432D-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: 0.45925 0.54075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 -0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 -0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 -0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 -0.00000 1.94104 A16 1.94881 0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 0.00000 0.00000 1.92746 A22 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A23 1.87773 0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 -0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 -0.00000 0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.441341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550555 2.613070 2 9 0 -3.555510 -0.924496 1.740373 3 9 0 -6.938734 -0.986773 -1.491340 4 8 0 -0.783483 0.306940 -1.221741 5 7 0 -2.203947 2.004665 0.784558 6 7 0 1.569244 -1.036891 0.238652 7 7 0 -1.994795 2.742638 -0.325221 8 7 0 -3.829921 3.466265 0.764809 9 7 0 8.696934 0.780167 -1.731245 10 6 0 -1.506685 -0.179441 -0.116628 11 6 0 -0.867546 -1.537787 0.291040 12 6 0 -1.387874 0.834096 1.047024 13 6 0 -2.976268 -0.397499 -0.489793 14 6 0 -0.783492 -2.491106 -0.903673 15 6 0 0.498766 -1.349435 0.899631 16 6 0 -3.934639 -0.764447 0.453130 17 6 0 -3.420279 -0.237471 -1.803048 18 6 0 2.669162 -0.932603 1.066610 19 6 0 -5.270055 -0.968573 0.152852 20 6 0 -4.752031 -0.433273 -2.158136 21 6 0 -3.306802 2.438558 1.412961 22 6 0 2.416284 -1.173645 2.389637 23 6 0 -5.651808 -0.795556 -1.168969 24 6 0 3.973954 -0.574158 0.479410 25 6 0 -2.993647 3.608029 -0.292550 26 6 0 5.158129 -0.666387 1.223090 27 6 0 4.034355 -0.132050 -0.848484 28 6 0 6.375398 -0.316916 0.660535 29 6 0 5.247176 0.218430 -1.422419 30 6 0 6.421056 0.127667 -0.666454 31 6 0 7.681725 0.489086 -1.256173 32 1 0 -1.519434 -1.969353 1.057734 33 1 0 -0.343566 1.144353 1.131956 34 1 0 -1.718986 0.407366 1.993649 35 1 0 -0.125215 -2.073254 -1.666060 36 1 0 -1.773566 -2.651017 -1.336573 37 1 0 -0.383514 -3.455327 -0.583055 38 1 0 -1.026600 1.241779 -1.341640 39 1 0 -2.695066 0.039485 -2.559112 40 1 0 -5.980302 -1.249145 0.920332 41 1 0 -5.093593 -0.310060 -3.178667 42 1 0 -3.674877 1.985492 2.323023 43 1 0 3.095588 -1.143305 3.228600 44 1 0 -3.115189 4.364808 -1.054131 45 1 0 5.135386 -1.024887 2.246373 46 1 0 3.117508 -0.064858 -1.422014 47 1 0 7.289594 -0.391487 1.238424 48 1 0 5.290850 0.562745 -2.449569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531220 4.239656 6.295513 0.000000 5 N 4.975505 3.364564 6.045380 2.987511 0.000000 6 N 2.561245 5.341433 8.682227 3.077979 4.877095 7 N 5.885783 4.488917 6.301656 2.864202 1.349057 8 N 7.045051 4.506197 5.880857 4.817520 2.186425 9 N 9.345236 12.848362 15.737019 9.505885 11.254238 10 C 3.802578 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114779 6.351363 2.387171 3.818180 12 C 3.569797 2.876113 6.369528 2.406340 1.450895 13 C 4.990129 2.363660 4.129343 2.416669 2.826808 14 C 3.953232 4.138759 6.363597 2.816066 5.007971 15 C 1.744558 4.162280 7.820784 2.981267 4.309047 16 C 5.225259 1.351425 3.585384 3.725969 3.282243 17 C 6.219611 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261035 9.942721 4.323629 5.696866 19 C 6.536647 2.337056 2.342687 4.862691 4.317432 20 C 7.373750 4.107473 2.352159 4.144168 4.593008 21 C 5.820238 3.388095 5.775707 4.225232 1.341433 22 C 1.715280 6.012149 10.129820 5.047047 5.833050 23 C 7.480530 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642355 11.096885 5.128689 6.701485 25 C 7.009123 4.999225 6.173574 4.079879 2.086759 26 C 4.698481 8.732795 12.401809 6.498255 7.843915 27 C 4.972887 8.058300 11.025085 4.852174 6.793290 28 C 6.073749 10.007904 13.503532 7.428441 8.888773 29 C 6.290309 9.423206 12.245557 6.034646 7.973746 30 C 6.755955 10.316576 13.431545 7.228130 8.945347 31 C 8.189651 11.715500 14.696642 8.467237 10.207256 32 H 2.789401 2.388164 6.068941 3.304411 4.041782 33 H 3.266417 3.868707 7.410777 2.536666 2.078904 34 H 3.217476 2.282724 6.429194 3.350221 2.061178 35 H 4.400464 4.968939 6.901812 2.509195 5.191925 36 H 4.818618 3.952694 5.428868 3.121371 5.134180 37 H 3.891815 4.676000 7.063260 3.836997 5.915730 38 H 5.159587 4.537283 6.319983 0.973348 2.547324 39 H 6.418936 4.489454 4.494670 2.348243 3.909381 40 H 6.954115 2.580209 2.608369 5.832392 4.986639 41 H 8.326052 5.190393 2.590282 4.773605 5.423574 42 H 5.677795 2.970145 5.834080 4.872684 2.128586 43 H 2.451421 6.819077 11.090083 6.079139 6.630847 44 H 7.964973 5.998322 6.591666 4.683081 3.127525 45 H 4.424148 8.706193 12.639475 6.988174 8.073469 46 H 4.904784 7.434301 10.098650 3.923783 6.121255 47 H 6.774657 10.869790 14.500044 8.468458 9.801779 48 H 7.116452 9.900787 12.364543 6.202460 8.289191 6 7 8 9 10 6 N 0.000000 7 N 5.225435 0.000000 8 N 7.050265 2.253771 0.000000 9 N 7.614864 10.960898 13.052490 0.000000 10 C 3.212909 2.969900 4.411975 10.375051 0.000000 11 C 2.488290 4.469061 5.834437 10.046981 1.555570 12 C 3.591463 2.427744 3.601604 10.460643 1.547727 13 C 4.647702 3.294060 4.151074 11.797956 1.531821 14 C 2.992493 5.403141 6.896001 10.063031 2.546810 15 C 1.296341 4.946025 6.476625 8.869424 2.534462 16 C 5.514794 4.082703 4.243469 12.911776 2.561604 17 C 5.450042 3.618981 4.525412 12.160082 2.551318 18 C 1.380655 6.098941 7.853610 6.862625 4.405110 19 C 6.840179 4.972822 4.702794 14.201574 3.854647 20 C 6.787302 4.587846 4.959868 13.510342 3.842455 21 C 6.101932 2.198886 1.322852 12.519025 3.526185 22 C 2.315797 6.493485 7.948830 7.761806 4.760198 23 C 7.360926 5.157951 5.022139 14.445950 4.320771 24 C 2.460633 6.875648 8.792436 5.387740 5.527066 25 C 6.532797 1.321996 1.355529 12.113478 4.072706 26 C 3.739851 8.073602 9.903225 4.831538 6.815549 27 C 2.842072 6.699873 8.797580 4.832293 5.589363 28 C 4.878060 8.966199 10.884478 3.509093 7.921497 29 C 4.226366 7.747362 9.885650 3.508811 6.890430 30 C 5.071045 8.819358 10.875536 2.595989 7.952717 31 C 6.474992 9.978989 12.060926 1.158047 9.282907 32 H 3.328710 4.933699 5.913552 10.941318 2.140811 33 H 3.035566 2.721109 4.204847 9.490058 2.159684 34 H 3.997293 3.302533 3.914455 11.068207 2.200610 35 H 2.751939 5.337228 7.093676 9.272356 2.809934 36 H 4.032508 5.492111 6.787160 11.025433 2.769148 37 H 3.215167 6.409171 7.848751 10.085251 3.494352 38 H 3.798430 2.055015 4.152598 9.742279 1.936750 39 H 5.212524 3.575987 4.907053 11.446032 2.725052 40 H 7.583230 5.776676 5.184922 15.052250 4.715167 41 H 7.523281 5.202275 5.604329 13.909072 4.717950 42 H 6.401578 3.226319 2.155171 13.074846 3.916617 43 H 3.358696 7.324084 8.676467 7.724952 5.770659 44 H 7.265918 2.101911 2.150991 12.362621 4.910845 45 H 4.092488 8.464445 10.136183 5.635982 7.100398 46 H 2.469773 5.934697 8.094306 5.651521 4.806279 47 H 5.842815 9.923085 11.779226 3.488884 8.902564 48 H 4.861658 7.895911 10.097084 3.487789 7.224952 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902238 3.059862 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840832 4.494068 17 C 3.548588 3.660851 1.395490 3.583349 4.888747 18 C 3.670975 4.425059 5.880442 4.269867 2.216359 19 C 4.441305 4.372698 2.449608 4.854235 5.829411 20 C 4.723097 4.816308 2.436797 4.643022 6.144930 21 C 4.797916 2.527942 3.431173 6.002955 5.393955 22 C 3.914108 4.506135 6.162235 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161954 6.512714 24 C 4.940059 5.572662 7.019697 5.312335 3.585327 25 C 5.598241 3.473855 4.010419 6.515957 6.180185 26 C 6.159286 6.718081 8.317132 6.569291 4.720259 27 C 5.225250 5.824685 7.024810 5.364685 4.127750 28 C 7.354406 7.857646 9.422495 7.643531 5.971438 29 C 6.588631 7.106411 8.299048 6.631715 5.513394 30 C 7.537523 8.025861 9.413645 7.669405 6.301427 31 C 8.921441 9.363833 10.722229 8.981408 7.721564 32 H 1.095001 2.806554 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642437 34 H 2.721663 1.089878 2.897594 4.203660 3.033422 35 H 2.160560 4.172268 3.510024 1.090488 2.737889 36 H 2.170087 4.239847 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722417 38 H 3.227527 2.449988 2.685905 3.766344 3.750257 39 H 3.735101 3.917189 2.133568 3.577497 4.908417 40 H 5.159418 5.044436 3.426072 5.645909 6.479877 41 H 5.604075 5.735670 3.423559 5.339432 6.999092 42 H 4.942020 2.860816 3.752151 6.229895 5.528750 43 H 4.948869 5.363844 7.158919 5.825763 3.494292 44 H 6.457710 4.456949 4.797639 7.243135 7.037786 45 H 6.334160 6.888191 8.583656 6.863360 4.839142 46 H 4.580909 5.215624 6.173637 4.623111 3.728000 47 H 8.291590 8.765680 10.410317 8.612299 6.866425 48 H 7.060383 7.543550 8.550323 6.972333 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767528 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402161 4.185299 6.869994 4.129259 4.805084 22 C 6.652197 7.247103 1.368375 8.007813 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910925 7.745815 1.475049 9.258181 9.116979 25 C 4.534319 4.153491 7.384582 5.130858 4.785859 26 C 9.125836 9.106622 2.508050 10.487314 10.473696 27 C 8.099320 7.516241 2.484395 9.395451 8.888560 28 C 10.321830 10.101032 3.778910 11.674716 11.479466 29 C 9.422815 8.687779 3.763815 10.700589 10.047394 30 C 10.454174 9.913479 4.266661 11.770943 11.286171 31 C 11.808174 11.139185 5.704587 13.109490 12.500503 32 H 2.765964 3.846648 4.315004 3.985917 4.811554 33 H 4.123121 4.471001 3.659855 5.449165 5.722602 34 H 2.942017 4.210122 4.680892 4.229874 5.209929 35 H 4.551445 3.774429 4.071500 5.567598 4.933468 36 H 3.381186 2.958794 5.335360 4.156253 3.803236 37 H 4.574385 4.589654 4.290030 5.532069 5.540545 38 H 3.962680 2.851452 4.917952 5.012592 4.165490 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335587 4.693703 7.095116 3.997592 5.204947 43 H 7.567751 8.282183 2.213693 8.914861 9.544957 44 H 5.408566 4.672786 8.125196 5.877517 5.188416 45 H 9.249265 9.498276 2.735438 10.614104 10.840236 46 H 7.330645 6.551155 2.673433 8.581848 7.912474 47 H 11.257850 11.134436 4.655182 12.619678 12.511559 48 H 9.762005 8.771665 4.633878 10.984090 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837808 0.000000 23 C 4.756565 8.826139 0.000000 24 C 7.934569 2.536669 9.768391 0.000000 25 C 2.091530 7.702330 5.217805 8.162970 0.000000 26 C 9.018414 3.022559 11.072189 1.401369 9.328411 27 C 8.100293 3.766763 9.714150 1.400860 7.980606 28 C 10.094740 4.404358 12.174969 2.421965 10.202577 29 C 9.281104 4.948091 10.948984 2.422034 8.982046 30 C 10.212512 5.203010 12.118536 2.791751 10.044370 31 C 11.474861 6.616757 13.395559 4.229693 11.163330 32 H 4.769753 4.230483 4.838648 5.697222 5.924842 33 H 3.245720 3.817283 6.102043 4.692555 3.888682 34 H 2.642745 4.444868 5.188088 5.972091 4.134696 35 H 6.321339 4.870030 5.694106 4.863488 6.510869 36 H 5.984524 5.798458 4.302509 6.375353 6.461752 37 H 6.875142 4.677802 5.930649 5.330806 7.535793 38 H 3.770866 5.622291 5.056985 5.623112 3.251000 39 H 4.680507 7.217181 3.372257 7.354250 4.238038 40 H 4.581423 8.524506 2.163060 9.986853 5.829522 41 H 5.641859 9.388825 2.141541 9.781190 5.300082 42 H 1.081185 6.861983 4.882263 8.273773 3.152447 43 H 7.557572 1.079923 9.796759 2.941683 8.488372 44 H 3.135873 8.551678 5.751259 8.775026 1.080506 45 H 9.163000 2.726935 11.317274 2.161999 9.694907 46 H 7.454927 4.031106 8.803343 2.146696 7.218864 47 H 10.969194 5.068157 13.169612 3.406309 11.139347 48 H 9.610277 5.890340 11.100751 3.406711 9.086219 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805506 6.152554 8.075685 7.531571 8.391764 33 H 5.792731 4.971674 6.892171 6.215992 7.073050 34 H 7.002957 6.439691 8.235340 7.760968 8.568236 35 H 6.183865 4.662481 7.124307 5.845833 6.978319 36 H 7.651080 6.349439 8.708737 7.584980 8.678824 37 H 6.461435 5.534635 7.555067 6.775374 7.690707 38 H 6.962026 5.267245 7.824820 6.357203 7.560734 39 H 8.745054 6.945558 9.631535 8.025166 9.310941 40 H 11.157773 10.230834 12.393541 11.562807 12.578044 41 H 11.162448 9.422361 12.094515 10.502153 11.793641 42 H 9.287858 8.600854 10.443801 9.836354 10.691882 43 H 2.916093 4.304246 4.246767 5.302418 5.276889 44 H 9.947183 8.448669 10.720535 9.341158 10.442396 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398680 3.329164 0.000000 34 H 9.946928 2.562137 1.782539 0.000000 35 H 8.226901 3.061649 4.269610 4.699687 0.000000 36 H 9.963395 2.502390 4.747986 4.521843 1.777480 37 H 9.003308 2.488096 4.909166 4.831489 1.774752 38 H 8.741211 4.038719 2.568015 3.507107 3.450680 39 H 10.467931 4.301060 4.513786 4.670729 3.444611 40 H 13.943084 4.520721 6.127512 4.696259 6.453729 41 H 12.943855 5.785755 6.577199 6.217357 5.484671 42 H 12.000928 4.678428 3.636452 2.534655 6.707183 43 H 6.618953 5.166570 4.632179 5.206708 5.932628 44 H 11.473247 6.864984 4.778305 5.186492 7.124820 45 H 4.587350 6.825797 5.997203 7.006970 6.639287 46 H 4.600700 5.592627 4.468108 5.939817 3.822102 47 H 2.674357 8.951049 7.786865 9.075408 8.139027 48 H 2.673182 8.068002 6.701659 8.300851 6.074219 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801231 0.000000 39 H 3.095571 4.632686 2.389881 0.000000 40 H 4.975489 6.200923 5.988354 4.955792 0.000000 41 H 4.460489 6.230149 4.724755 2.501792 4.297665 42 H 6.205227 6.991485 4.582165 5.346234 4.212529 43 H 6.842709 5.654937 6.600618 8.272139 9.365419 44 H 7.148533 8.296895 3.768047 4.598902 6.604835 45 H 7.950813 6.661153 7.482091 9.248867 11.196749 46 H 5.533364 4.945329 4.345962 5.923672 9.468857 47 H 9.689012 8.460584 8.859084 10.691139 13.301387 48 H 7.840472 7.199110 6.449710 8.003790 11.902858 41 42 43 44 45 41 H 0.000000 42 H 6.127880 0.000000 43 H 10.431206 7.513231 0.000000 44 H 5.502920 4.168881 9.341031 0.000000 45 H 11.600606 9.310692 2.267062 10.392985 0.000000 46 H 8.400484 8.022825 4.774070 7.655311 4.295411 47 H 13.147648 11.271468 4.702735 11.667805 2.461253 48 H 10.446532 10.256027 6.322293 9.330832 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609234086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2821 2482. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000798 -0.000003114 -0.000002010 2 9 0.000000540 -0.000002425 -0.000000128 3 9 -0.000000293 0.000001276 0.000000635 4 8 -0.000000327 0.000001388 0.000000653 5 7 0.000000078 -0.000001088 0.000003229 6 7 -0.000000038 -0.000000185 -0.000001573 7 7 -0.000000361 0.000000398 0.000003980 8 7 -0.000000141 -0.000001336 0.000005306 9 7 -0.000000559 0.000002719 -0.000001080 10 6 -0.000000032 0.000000018 0.000000228 11 6 0.000000241 -0.000000455 -0.000001561 12 6 0.000000182 -0.000001495 0.000001509 13 6 0.000000012 0.000000328 0.000000317 14 6 -0.000000038 0.000001060 -0.000002728 15 6 0.000000442 -0.000001085 -0.000001680 16 6 0.000000102 -0.000000887 0.000000160 17 6 -0.000000414 0.000001910 0.000000663 18 6 0.000000252 -0.000001094 -0.000001753 19 6 0.000000095 -0.000000607 0.000000231 20 6 -0.000000559 0.000002238 0.000000772 21 6 0.000000098 -0.000002034 0.000003957 22 6 0.000000640 -0.000002835 -0.000001812 23 6 -0.000000207 0.000001000 0.000000522 24 6 0.000000253 -0.000000311 -0.000001541 25 6 -0.000000193 0.000000097 0.000005114 26 6 0.000000429 -0.000001106 -0.000001954 27 6 -0.000000190 0.000001332 -0.000001161 28 6 0.000000145 -0.000000326 -0.000001933 29 6 -0.000000263 0.000002107 -0.000000936 30 6 -0.000000187 0.000001277 -0.000001357 31 6 -0.000000357 0.000002112 -0.000001192 32 1 0.000000392 -0.000001441 -0.000001899 33 1 0.000000204 -0.000001437 0.000001582 34 1 0.000000474 -0.000002557 0.000001045 35 1 -0.000000277 0.000001989 -0.000002389 36 1 -0.000000155 0.000001484 -0.000002710 37 1 0.000000100 0.000000656 -0.000004027 38 1 -0.000000437 0.000001526 0.000001883 39 1 -0.000000653 0.000002921 0.000000824 40 1 0.000000320 -0.000001601 0.000000063 41 1 -0.000000760 0.000003488 0.000000993 42 1 0.000000449 -0.000003139 0.000003431 43 1 0.000000900 -0.000003762 -0.000002040 44 1 -0.000000612 0.000001051 0.000006223 45 1 0.000000626 -0.000002365 -0.000002409 46 1 -0.000000369 0.000001935 -0.000000764 47 1 0.000000322 -0.000000975 -0.000002161 48 1 -0.000000671 0.000003346 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001709 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 0.000000037 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= 1.46D-11 DEPred=-4.44D-11 R=-3.28D-01 Trust test=-3.28D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00102 0.00266 0.00290 0.00461 0.00591 Eigenvalues --- 0.00878 0.00967 0.01354 0.01495 0.01511 Eigenvalues --- 0.01607 0.01844 0.01962 0.02089 0.02109 Eigenvalues --- 0.02148 0.02154 0.02187 0.02193 0.02198 Eigenvalues --- 0.02204 0.02210 0.02218 0.02239 0.02252 Eigenvalues --- 0.02273 0.02282 0.02298 0.02311 0.02491 Eigenvalues --- 0.02507 0.02678 0.02778 0.02923 0.04086 Eigenvalues --- 0.04891 0.05213 0.05372 0.05636 0.05705 Eigenvalues --- 0.05741 0.05832 0.06718 0.07085 0.07290 Eigenvalues --- 0.07858 0.08480 0.08861 0.09255 0.12395 Eigenvalues --- 0.14341 0.14889 0.15205 0.15967 0.15995 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16014 Eigenvalues --- 0.16038 0.16049 0.16102 0.16316 0.17305 Eigenvalues --- 0.17780 0.20184 0.20411 0.20734 0.22060 Eigenvalues --- 0.22478 0.22761 0.23077 0.23731 0.24087 Eigenvalues --- 0.24259 0.24571 0.24924 0.25002 0.25148 Eigenvalues --- 0.25530 0.25975 0.26621 0.26931 0.28004 Eigenvalues --- 0.28522 0.29314 0.30128 0.31420 0.31843 Eigenvalues --- 0.32529 0.33799 0.34132 0.34187 0.34558 Eigenvalues --- 0.34574 0.34601 0.34968 0.35105 0.35323 Eigenvalues --- 0.35464 0.35484 0.35547 0.35633 0.35670 Eigenvalues --- 0.35706 0.35878 0.35943 0.36278 0.36707 Eigenvalues --- 0.37356 0.40182 0.41608 0.42232 0.42819 Eigenvalues --- 0.43022 0.43412 0.44493 0.46061 0.46242 Eigenvalues --- 0.46549 0.46911 0.47307 0.47519 0.47705 Eigenvalues --- 0.48132 0.49377 0.50133 0.50884 0.52244 Eigenvalues --- 0.52950 0.53349 0.55359 0.56560 0.60740 Eigenvalues --- 0.63732 0.66136 1.30321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.02852770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65849 0.34151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.199994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757914 -1.550551 2.613072 2 9 0 -3.555512 -0.924502 1.740371 3 9 0 -6.938729 -0.986771 -1.491349 4 8 0 -0.783480 0.306947 -1.221732 5 7 0 -2.203952 2.004666 0.784566 6 7 0 1.569246 -1.036888 0.238653 7 7 0 -1.994794 2.742646 -0.325206 8 7 0 -3.829940 3.466250 0.764802 9 7 0 8.696937 0.780154 -1.731254 10 6 0 -1.506684 -0.179437 -0.116623 11 6 0 -0.867544 -1.537783 0.291043 12 6 0 -1.387878 0.834098 1.047032 13 6 0 -2.976266 -0.397496 -0.489792 14 6 0 -0.783492 -2.491100 -0.903671 15 6 0 0.498768 -1.349431 0.899633 16 6 0 -3.934638 -0.764449 0.453127 17 6 0 -3.420275 -0.237463 -1.803047 18 6 0 2.669164 -0.932601 1.066610 19 6 0 -5.270054 -0.968576 0.152846 20 6 0 -4.752026 -0.433265 -2.158139 21 6 0 -3.306820 2.438545 1.412957 22 6 0 2.416287 -1.173644 2.389638 23 6 0 -5.651804 -0.795553 -1.168974 24 6 0 3.973956 -0.574159 0.479409 25 6 0 -2.993654 3.608028 -0.292545 26 6 0 5.158131 -0.666375 1.223091 27 6 0 4.034359 -0.132066 -0.848490 28 6 0 6.375400 -0.316907 0.660535 29 6 0 5.247180 0.218411 -1.422428 30 6 0 6.421059 0.127660 -0.666459 31 6 0 7.681727 0.489075 -1.256180 32 1 0 -1.519432 -1.969350 1.057738 33 1 0 -0.343571 1.144357 1.131967 34 1 0 -1.718991 0.407365 1.993656 35 1 0 -0.125215 -2.073248 -1.666058 36 1 0 -1.773566 -2.651011 -1.336570 37 1 0 -0.383513 -3.455322 -0.583054 38 1 0 -1.026596 1.241788 -1.341629 39 1 0 -2.695061 0.039498 -2.559109 40 1 0 -5.980302 -1.249152 0.920323 41 1 0 -5.093586 -0.310048 -3.178670 42 1 0 -3.674902 1.985471 2.323012 43 1 0 3.095593 -1.143307 3.228600 44 1 0 -3.115193 4.364810 -1.054123 45 1 0 5.135387 -1.024862 2.246379 46 1 0 3.117512 -0.064883 -1.422024 47 1 0 7.289595 -0.391468 1.238426 48 1 0 5.290854 0.562713 -2.449582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445131 0.000000 3 F 8.740849 4.679107 0.000000 4 O 4.531217 4.239656 6.295513 0.000000 5 N 4.975506 3.364566 6.045378 2.987512 0.000000 6 N 2.561245 5.341435 8.682226 3.077977 4.877099 7 N 5.885781 4.488923 6.301662 2.864204 1.349057 8 N 7.045055 4.506191 5.880833 4.817513 2.186425 9 N 9.345236 12.848367 15.737015 9.505885 11.254251 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387171 3.818180 12 C 3.569798 2.876114 6.369528 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826807 14 C 3.953232 4.138753 6.363593 2.816067 5.007971 15 C 1.744557 4.162282 7.820785 2.981265 4.309049 16 C 5.225262 1.351425 3.585384 3.725968 3.282244 17 C 6.219612 3.611942 3.610837 2.754450 3.633501 18 C 2.535012 6.261039 9.942721 4.323626 5.696872 19 C 6.536651 2.337056 2.342687 4.862691 4.317432 20 C 7.373752 4.107473 2.352159 4.144167 4.593005 21 C 5.820243 3.388088 5.775686 4.225227 1.341433 22 C 1.715280 6.012155 10.129823 5.047045 5.833055 23 C 7.480534 3.588225 1.340398 4.991880 4.852343 24 C 3.981054 7.642360 11.096884 5.128687 6.701494 25 C 7.009123 4.999226 6.173567 4.079876 2.086759 26 C 4.698481 8.732799 12.401808 6.498251 7.843917 27 C 4.972887 8.058306 11.025083 4.852177 6.793308 28 C 6.073749 10.007908 13.503531 7.428438 8.888778 29 C 6.290310 9.423212 12.245554 6.034648 7.973763 30 C 6.755956 10.316581 13.431543 7.228130 8.945359 31 C 8.189651 11.715506 14.696638 8.467237 10.207268 32 H 2.789402 2.388162 6.068944 3.304412 4.041781 33 H 3.266415 3.868708 7.410776 2.536666 2.078904 34 H 3.217479 2.282725 6.429194 3.350222 2.061178 35 H 4.400464 4.968934 6.901806 2.509197 5.191926 36 H 4.818618 3.952686 5.428863 3.121374 5.134178 37 H 3.891816 4.675995 7.063257 3.836998 5.915729 38 H 5.159583 4.537284 6.319985 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348243 3.909378 40 H 6.954120 2.580209 2.608369 5.832392 4.986640 41 H 8.326054 5.190393 2.590282 4.773604 5.423571 42 H 5.677803 2.970130 5.834050 4.872676 2.128586 43 H 2.451421 6.819083 11.090087 6.079137 6.630853 44 H 7.964972 5.998325 6.591662 4.683078 3.127525 45 H 4.424148 8.706196 12.639475 6.988169 8.073465 46 H 4.904785 7.434308 10.098647 3.923789 6.121279 47 H 6.774657 10.869793 14.500043 8.468453 9.801780 48 H 7.116453 9.900793 12.364539 6.202465 8.289214 6 7 8 9 10 6 N 0.000000 7 N 5.225436 0.000000 8 N 7.050269 2.253771 0.000000 9 N 7.614864 10.960905 13.052512 0.000000 10 C 3.212910 2.969903 4.411968 10.375053 0.000000 11 C 2.488290 4.469063 5.834431 10.046980 1.555569 12 C 3.591468 2.427744 3.601604 10.460654 1.547727 13 C 4.647702 3.294065 4.151060 11.797956 1.531821 14 C 2.992492 5.403145 6.895990 10.063027 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534462 16 C 5.514795 4.082709 4.243456 12.911778 2.561604 17 C 5.450040 3.618986 4.525392 12.160079 2.551318 18 C 1.380655 6.098942 7.853619 6.862625 4.405111 19 C 6.840179 4.972829 4.702776 14.201575 3.854647 20 C 6.787300 4.587851 4.959843 13.510337 3.842455 21 C 6.101937 2.198886 1.322851 12.519046 3.526178 22 C 2.315797 6.493484 7.948841 7.761806 4.760199 23 C 7.360925 5.157957 5.022116 14.445947 4.320771 24 C 2.460633 6.875651 8.792449 5.387739 5.527068 25 C 6.532799 1.321996 1.355529 12.113491 4.072703 26 C 3.739852 8.073597 9.903234 4.831538 6.815548 27 C 2.842071 6.699886 8.797602 4.832293 5.589368 28 C 4.878060 8.966197 10.884489 3.509093 7.921497 29 C 4.226365 7.747376 9.885673 3.508811 6.890434 30 C 5.071045 8.819364 10.875554 2.595988 7.952719 31 C 6.474992 9.978996 12.060946 1.158047 9.282909 32 H 3.328710 4.933701 5.913544 10.941318 2.140811 33 H 3.035573 2.721106 4.204851 9.490072 2.159685 34 H 3.997299 3.302533 3.914456 11.068219 2.200611 35 H 2.751939 5.337232 7.093667 9.272352 2.809934 36 H 4.032507 5.492115 6.787144 11.025430 2.769147 37 H 3.215166 6.409174 7.848741 10.085246 3.494352 38 H 3.798427 2.055018 4.152592 9.742280 1.936751 39 H 5.212522 3.575990 4.907033 11.446027 2.725052 40 H 7.583231 5.776683 5.184907 15.052251 4.715167 41 H 7.523279 5.202279 5.604302 13.909065 4.717950 42 H 6.401585 3.226319 2.155171 13.074872 3.916607 43 H 3.358696 7.324084 8.676481 7.724954 5.770660 44 H 7.265918 2.101911 2.150991 12.362632 4.910843 45 H 4.092490 8.464434 10.136185 5.635981 7.100397 46 H 2.469771 5.934720 8.094332 5.651521 4.806286 47 H 5.842816 9.923078 11.779234 3.488884 8.902563 48 H 4.861656 7.895932 10.097113 3.487789 7.224958 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059859 0.000000 15 C 1.507536 2.889456 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840827 4.494069 17 C 3.548589 3.660851 1.395490 3.583348 4.888747 18 C 3.670975 4.425065 5.880443 4.269866 2.216359 19 C 4.441305 4.372698 2.449608 4.854230 5.829412 20 C 4.723098 4.816307 2.436797 4.643021 6.144930 21 C 4.797910 2.527942 3.431158 6.002945 5.393956 22 C 3.914108 4.506139 6.162236 4.777044 2.434727 23 C 5.056847 5.074200 2.788950 5.161950 6.512715 24 C 4.940059 5.572670 7.019698 5.312333 3.585327 25 C 5.598239 3.473855 4.010415 6.515953 6.180185 26 C 6.159287 6.718083 8.317132 6.569293 4.720260 27 C 5.225249 5.824700 7.024812 5.364678 4.127750 28 C 7.354407 7.857651 9.422495 7.643532 5.971439 29 C 6.588630 7.106426 8.299049 6.631708 5.513394 30 C 7.537523 8.025871 9.413646 7.669402 6.301427 31 C 8.921441 9.363844 10.722229 8.981405 7.721564 32 H 1.095001 2.806552 2.643471 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189737 2.642440 34 H 2.721664 1.089878 2.897595 4.203660 3.033426 35 H 2.160560 4.172269 3.510020 1.090488 2.737889 36 H 2.170087 4.239846 2.691069 1.092347 3.443576 37 H 2.162241 4.697345 4.010158 1.092017 2.722417 38 H 3.227527 2.449987 2.685906 3.766346 3.750254 39 H 3.735103 3.917188 2.133568 3.577499 4.908417 40 H 5.159418 5.044436 3.426072 5.645903 6.479878 41 H 5.604076 5.735669 3.423559 5.339431 6.999092 42 H 4.942011 2.860816 3.752131 6.229882 5.528752 43 H 4.948869 5.363849 7.158921 5.825762 3.494292 44 H 6.457708 4.456949 4.797637 7.243132 7.037785 45 H 6.334162 6.888189 8.583655 6.863366 4.839143 46 H 4.580907 5.215644 6.173639 4.623099 3.727999 47 H 8.291591 8.765682 10.410316 8.612302 6.866426 48 H 7.060381 7.543568 8.550325 6.972324 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634368 6.767527 0.000000 19 C 1.383897 2.789575 7.991711 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402147 4.185281 6.870005 4.129242 4.805064 22 C 6.652200 7.247103 1.368375 8.007817 8.521452 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910927 7.745813 1.475049 9.258182 9.116977 25 C 4.534317 4.153483 7.384586 5.130855 4.785850 26 C 9.125837 9.106620 2.508050 10.487315 10.473694 27 C 8.099323 7.516239 2.484396 9.395452 8.888558 28 C 10.321831 10.101029 3.778910 11.674717 11.479463 29 C 9.422818 8.687776 3.763815 10.700590 10.047391 30 C 10.454176 9.913476 4.266661 11.770944 11.286167 31 C 11.808176 11.139182 5.704587 13.109491 12.500499 32 H 2.765965 3.846651 4.315004 3.985918 4.811557 33 H 4.123121 4.471000 3.659862 5.449165 5.722601 34 H 2.942018 4.210122 4.680900 4.229875 5.209929 35 H 4.551440 3.774426 4.071499 5.567592 4.933464 36 H 3.381178 2.958794 5.335360 4.156245 3.803235 37 H 4.574381 4.589654 4.290029 5.532064 5.540544 38 H 3.962681 2.851453 4.917949 5.012594 4.165491 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656492 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335565 4.693680 7.095130 3.997565 5.204920 43 H 7.567756 8.282183 2.213694 8.914866 9.544958 44 H 5.408566 4.672780 8.125199 5.877516 5.188409 45 H 9.249266 9.498273 2.735438 10.614106 10.840235 46 H 7.330649 6.551154 2.673434 8.581849 7.912471 47 H 11.257851 11.134432 4.655182 12.619679 12.511555 48 H 9.762008 8.771662 4.633878 10.984091 10.096354 21 22 23 24 25 21 C 0.000000 22 C 6.837820 0.000000 23 C 4.756544 8.826141 0.000000 24 C 7.934583 2.536669 9.768390 0.000000 25 C 2.091530 7.702334 5.217798 8.162976 0.000000 26 C 9.018424 3.022558 11.072188 1.401369 9.328411 27 C 8.100315 3.766764 9.714148 1.400860 7.980623 28 C 10.094753 4.404358 12.174968 2.421965 10.202580 29 C 9.281127 4.948092 10.948982 2.422034 8.982064 30 C 10.212531 5.203011 12.118534 2.791751 10.044381 31 C 11.474881 6.616758 13.395557 4.229693 11.163343 32 H 4.769746 4.230483 4.838651 5.697222 5.924840 33 H 3.245724 3.817287 6.102043 4.692565 3.888682 34 H 2.642746 4.444876 5.188088 5.972101 4.134697 35 H 6.321331 4.870030 5.694101 4.863487 6.510866 36 H 5.984509 5.798457 4.302504 6.375352 6.461746 37 H 6.875133 4.677802 5.930646 5.330804 7.535790 38 H 3.770861 5.622287 5.056987 5.623110 3.250997 39 H 4.680490 7.217180 3.372257 7.354247 4.238027 40 H 4.581408 8.524511 2.163060 9.986855 5.829520 41 H 5.641838 9.388825 2.141541 9.781187 5.300071 42 H 1.081185 6.862000 4.882234 8.273791 3.152447 43 H 7.557587 1.079923 9.796762 2.941684 8.488378 44 H 3.135873 8.551680 5.751255 8.775031 1.080506 45 H 9.163004 2.726933 11.317275 2.161999 9.694901 46 H 7.454952 4.031108 8.803341 2.146696 7.218888 47 H 10.969204 5.068156 13.169611 3.406309 11.139346 48 H 9.610305 5.890341 11.100749 3.406711 9.086243 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805507 6.152553 8.075686 7.531570 8.391764 33 H 5.792734 4.971693 6.892177 6.216012 7.073063 34 H 7.002963 6.439706 8.235347 7.760984 8.568247 35 H 6.183867 4.662473 7.124308 5.845826 6.978316 36 H 7.651083 6.349433 8.708738 7.584974 8.678822 37 H 6.461439 5.534625 7.555069 6.775364 7.690703 38 H 6.962020 5.267251 7.824816 6.357208 7.560734 39 H 8.745050 6.945555 9.631531 8.025162 9.310936 40 H 11.157776 10.230836 12.393544 11.562809 12.578046 41 H 11.162444 9.422356 12.094510 10.502147 11.793636 42 H 9.287873 8.600878 10.443819 9.836380 10.691905 43 H 2.916092 4.304249 4.246767 5.302421 5.276890 44 H 9.947181 8.448685 10.720535 9.341175 10.442405 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398693 3.329163 0.000000 34 H 9.946940 2.562136 1.782539 0.000000 35 H 8.226898 3.061649 4.269614 4.699688 0.000000 36 H 9.963392 2.502390 4.747987 4.521841 1.777480 37 H 9.003303 2.488096 4.909168 4.831489 1.774752 38 H 8.741212 4.038719 2.568014 3.507107 3.450682 39 H 10.467926 4.301064 4.513785 4.670728 3.444610 40 H 13.943086 4.520722 6.127513 4.696260 6.453723 41 H 12.943848 5.785759 6.577198 6.217357 5.484668 42 H 12.000952 4.678416 3.636459 2.534656 6.707172 43 H 6.618954 5.166569 4.632183 5.206716 5.932628 44 H 11.473257 6.864982 4.778305 5.186492 7.124817 45 H 4.587350 6.825799 5.997199 7.006971 6.639293 46 H 4.600699 5.592625 4.468134 5.939836 3.822089 47 H 2.674357 8.951050 7.786867 9.075413 8.139030 48 H 2.673182 8.068000 6.701682 8.300869 6.074209 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963820 4.801232 0.000000 39 H 3.095575 4.632689 2.389881 0.000000 40 H 4.975480 6.200917 5.988356 4.955792 0.000000 41 H 4.460490 6.230149 4.724756 2.501792 4.297665 42 H 6.205206 6.991473 4.582159 5.346214 4.212504 43 H 6.842708 5.654935 6.600615 8.272138 9.365426 44 H 7.148529 8.296893 3.768045 4.598893 6.604835 45 H 7.950819 6.661162 7.482081 9.248864 11.196752 46 H 5.533354 4.945313 4.345974 5.923670 9.468859 47 H 9.689015 8.460589 8.859077 10.691134 13.301389 48 H 7.840463 7.199095 6.449720 8.003786 11.902860 41 42 43 44 45 41 H 0.000000 42 H 6.127852 0.000000 43 H 10.431207 7.513252 0.000000 44 H 5.502911 4.168881 9.341035 0.000000 45 H 11.600604 9.310702 2.267057 10.392976 0.000000 46 H 8.400479 8.022851 4.774074 7.655335 4.295411 47 H 13.147643 11.271484 4.702734 11.667800 2.461253 48 H 10.446525 10.256056 6.322296 9.330856 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610572377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1623 869. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000755 -0.000003219 -0.000001959 2 9 0.000000508 -0.000002414 -0.000000133 3 9 -0.000000292 0.000001282 0.000000633 4 8 -0.000000335 0.000001442 0.000000686 5 7 0.000000010 -0.000001146 0.000003048 6 7 0.000000171 -0.000000211 -0.000001529 7 7 -0.000000359 0.000000110 0.000003840 8 7 0.000000022 -0.000001129 0.000005407 9 7 -0.000000518 0.000002761 -0.000001081 10 6 0.000000008 0.000000013 0.000000258 11 6 0.000000170 -0.000000436 -0.000001555 12 6 0.000000183 -0.000001420 0.000001448 13 6 -0.000000100 0.000000367 0.000000399 14 6 -0.000000032 0.000001012 -0.000002750 15 6 0.000000325 -0.000001074 -0.000001685 16 6 0.000000173 -0.000000868 0.000000154 17 6 -0.000000464 0.000001921 0.000000631 18 6 0.000000374 -0.000001148 -0.000001726 19 6 0.000000084 -0.000000596 0.000000216 20 6 -0.000000489 0.000002256 0.000000763 21 6 0.000000166 -0.000001979 0.000003946 22 6 0.000000685 -0.000002704 -0.000001961 23 6 -0.000000237 0.000000980 0.000000539 24 6 0.000000171 -0.000000314 -0.000001579 25 6 -0.000000354 0.000000058 0.000005271 26 6 0.000000267 -0.000001154 -0.000002013 27 6 -0.000000238 0.000001306 -0.000000988 28 6 0.000000168 -0.000000423 -0.000001711 29 6 -0.000000530 0.000002142 -0.000000998 30 6 -0.000000247 0.000001266 -0.000001304 31 6 -0.000000098 0.000002151 -0.000001338 32 1 0.000000410 -0.000001432 -0.000001923 33 1 0.000000189 -0.000001428 0.000001590 34 1 0.000000462 -0.000002600 0.000001035 35 1 -0.000000261 0.000002007 -0.000002393 36 1 -0.000000131 0.000001478 -0.000002690 37 1 0.000000115 0.000000662 -0.000004022 38 1 -0.000000433 0.000001537 0.000001882 39 1 -0.000000636 0.000002891 0.000000826 40 1 0.000000323 -0.000001591 0.000000071 41 1 -0.000000768 0.000003472 0.000000998 42 1 0.000000447 -0.000003115 0.000003469 43 1 0.000000884 -0.000003723 -0.000002064 44 1 -0.000000593 0.000001029 0.000006216 45 1 0.000000648 -0.000002395 -0.000002454 46 1 -0.000000335 0.000001970 -0.000000741 47 1 0.000000373 -0.000001001 -0.000002193 48 1 -0.000000639 0.000003406 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000061 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= 3.41D-11 DEPred=-1.20D-11 R=-2.84D+00 Trust test=-2.84D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00256 0.00394 0.00488 0.00590 Eigenvalues --- 0.00904 0.00970 0.01308 0.01481 0.01504 Eigenvalues --- 0.01607 0.01846 0.01949 0.02090 0.02110 Eigenvalues --- 0.02148 0.02154 0.02186 0.02191 0.02197 Eigenvalues --- 0.02204 0.02211 0.02218 0.02239 0.02252 Eigenvalues --- 0.02273 0.02282 0.02298 0.02312 0.02476 Eigenvalues --- 0.02505 0.02655 0.02778 0.02908 0.04088 Eigenvalues --- 0.04892 0.05177 0.05369 0.05637 0.05701 Eigenvalues --- 0.05739 0.05829 0.06704 0.06974 0.07093 Eigenvalues --- 0.07809 0.08423 0.08808 0.09244 0.12278 Eigenvalues --- 0.14084 0.14918 0.15262 0.15962 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16015 Eigenvalues --- 0.16032 0.16049 0.16102 0.16304 0.17288 Eigenvalues --- 0.17668 0.19980 0.20497 0.21005 0.22059 Eigenvalues --- 0.22478 0.22768 0.23082 0.23751 0.24088 Eigenvalues --- 0.24237 0.24586 0.24930 0.25001 0.25123 Eigenvalues --- 0.25481 0.25970 0.26620 0.26929 0.27946 Eigenvalues --- 0.28422 0.29309 0.30215 0.31430 0.31786 Eigenvalues --- 0.32540 0.33786 0.34115 0.34208 0.34557 Eigenvalues --- 0.34574 0.34625 0.34965 0.35075 0.35280 Eigenvalues --- 0.35461 0.35483 0.35524 0.35624 0.35674 Eigenvalues --- 0.35700 0.35885 0.35941 0.36294 0.36685 Eigenvalues --- 0.37261 0.40195 0.41243 0.42211 0.42588 Eigenvalues --- 0.42961 0.43459 0.44425 0.46013 0.46132 Eigenvalues --- 0.46560 0.46824 0.47290 0.47521 0.47687 Eigenvalues --- 0.48135 0.49400 0.49893 0.50722 0.52313 Eigenvalues --- 0.52943 0.53309 0.55364 0.56552 0.60539 Eigenvalues --- 0.63553 0.65985 1.30418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-8.79163503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48339 0.51661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61872 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 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 -0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 -0.00000 -0.00000 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1.92503 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 0.00000 -0.00000 0.00000 -0.00000 2.21848 A57 1.92125 0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25226 -0.00000 -0.00000 0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 -0.00000 0.00000 2.06664 A61 2.08191 0.00000 -0.00000 0.00000 -0.00000 2.08191 A62 2.13463 0.00000 -0.00000 0.00000 -0.00000 2.13463 A63 2.11791 -0.00000 -0.00000 0.00000 -0.00000 2.11791 A64 2.08539 0.00000 -0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 -0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 -0.00000 0.00000 -0.00000 0.00000 2.07696 A72 2.10572 0.00000 -0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 -0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 -0.00000 -0.00000 0.00000 -0.00000 2.08683 A76 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 -0.00000 -0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 -0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 0.00000 0.00000 -0.00000 0.00000 2.10316 A80 2.09285 -0.00000 -0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 0.00000 -0.00000 0.00000 0.00000 2.09169 A84 3.14173 -0.00000 -0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D3 -0.00613 0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 -0.00000 -0.00000 -0.00000 -0.00000 3.12661 D5 -2.90018 0.00000 -0.00000 -0.00000 -0.00000 -2.90018 D6 -0.82131 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 -0.00000 0.00000 0.00516 D86 -3.12664 0.00000 0.00000 -0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95713 0.00000 0.00001 -0.00000 0.00000 -2.95712 D90 0.18453 0.00000 0.00001 -0.00000 0.00000 0.18454 D91 0.19262 0.00000 0.00001 -0.00000 0.00001 0.19262 D92 -2.94891 0.00000 0.00001 -0.00000 0.00001 -2.94890 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 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 -0.00000 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-0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.653513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550560 2.613068 2 9 0 -3.555509 -0.924495 1.740373 3 9 0 -6.938735 -0.986769 -1.491336 4 8 0 -0.783483 0.306939 -1.221743 5 7 0 -2.203945 2.004665 0.784558 6 7 0 1.569244 -1.036892 0.238651 7 7 0 -1.994795 2.742637 -0.325221 8 7 0 -3.829919 3.466264 0.764811 9 7 0 8.696934 0.780172 -1.731241 10 6 0 -1.506684 -0.179442 -0.116630 11 6 0 -0.867546 -1.537788 0.291037 12 6 0 -1.387872 0.834095 1.047022 13 6 0 -2.976268 -0.397498 -0.489793 14 6 0 -0.783493 -2.491106 -0.903676 15 6 0 0.498765 -1.349437 0.899629 16 6 0 -3.934638 -0.764446 0.453130 17 6 0 -3.420280 -0.237470 -1.803048 18 6 0 2.669161 -0.932604 1.066609 19 6 0 -5.270055 -0.968570 0.152854 20 6 0 -4.752033 -0.433270 -2.158135 21 6 0 -3.306799 2.438557 1.412963 22 6 0 2.416283 -1.173650 2.389636 23 6 0 -5.651809 -0.795553 -1.168966 24 6 0 3.973954 -0.574159 0.479410 25 6 0 -2.993646 3.608028 -0.292549 26 6 0 5.158127 -0.666379 1.223093 27 6 0 4.034356 -0.132059 -0.848486 28 6 0 6.375397 -0.316906 0.660540 29 6 0 5.247177 0.218423 -1.422421 30 6 0 6.421056 0.127669 -0.666452 31 6 0 7.681725 0.489089 -1.256170 32 1 0 -1.519434 -1.969354 1.057731 33 1 0 -0.343563 1.144351 1.131953 34 1 0 -1.718982 0.407365 1.993648 35 1 0 -0.125215 -2.073255 -1.666063 36 1 0 -1.773567 -2.651015 -1.336577 37 1 0 -0.383516 -3.455328 -0.583059 38 1 0 -1.026600 1.241779 -1.341642 39 1 0 -2.695068 0.039485 -2.559113 40 1 0 -5.980301 -1.249142 0.920335 41 1 0 -5.093596 -0.310058 -3.178665 42 1 0 -3.674872 1.985491 2.323025 43 1 0 3.095587 -1.143312 3.228599 44 1 0 -3.115190 4.364807 -1.054130 45 1 0 5.135383 -1.024872 2.246378 46 1 0 3.117510 -0.064873 -1.422020 47 1 0 7.289591 -0.391470 1.238431 48 1 0 5.290852 0.562732 -2.449573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531221 4.239656 6.295513 0.000000 5 N 4.975505 3.364563 6.045380 2.987512 0.000000 6 N 2.561245 5.341432 8.682228 3.077979 4.877093 7 N 5.885785 4.488916 6.301654 2.864202 1.349057 8 N 7.045051 4.506195 5.880854 4.817520 2.186425 9 N 9.345236 12.848360 15.737020 9.505885 11.254234 10 C 3.802578 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114779 6.351364 2.387171 3.818180 12 C 3.569798 2.876112 6.369528 2.406340 1.450895 13 C 4.990129 2.363660 4.129343 2.416669 2.826808 14 C 3.953231 4.138760 6.363598 2.816065 5.007971 15 C 1.744558 4.162279 7.820784 2.981268 4.309047 16 C 5.225257 1.351425 3.585384 3.725968 3.282243 17 C 6.219611 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261033 9.942720 4.323630 5.696864 19 C 6.536645 2.337056 2.342687 4.862691 4.317431 20 C 7.373749 4.107473 2.352159 4.144167 4.593008 21 C 5.820238 3.388094 5.775706 4.225233 1.341433 22 C 1.715280 6.012147 10.129819 5.047049 5.833049 23 C 7.480529 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642353 11.096885 5.128690 6.701483 25 C 7.009124 4.999223 6.173571 4.079879 2.086759 26 C 4.698481 8.732792 12.401809 6.498254 7.843908 27 C 4.972887 8.058300 11.025086 4.852177 6.793292 28 C 6.073749 10.007901 13.503533 7.428441 8.888766 29 C 6.290310 9.423206 12.245558 6.034648 7.973746 30 C 6.755955 10.316574 13.431546 7.228131 8.945344 31 C 8.189651 11.715498 14.696643 8.467238 10.207252 32 H 2.789401 2.388164 6.068941 3.304411 4.041782 33 H 3.266419 3.868707 7.410777 2.536666 2.078904 34 H 3.217475 2.282724 6.429195 3.350221 2.061178 35 H 4.400463 4.968940 6.901815 2.509195 5.191925 36 H 4.818618 3.952696 5.428870 3.121369 5.134179 37 H 3.891815 4.676001 7.063261 3.836996 5.915730 38 H 5.159589 4.537283 6.319983 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348243 3.909382 40 H 6.954113 2.580209 2.608369 5.832392 4.986638 41 H 8.326052 5.190393 2.590282 4.773604 5.423575 42 H 5.677793 2.970143 5.834079 4.872684 2.128586 43 H 2.451421 6.819074 11.090082 6.079141 6.630847 44 H 7.964974 5.998321 6.591663 4.683081 3.127525 45 H 4.424148 8.706188 12.639474 6.988173 8.073459 46 H 4.904784 7.434302 10.098652 3.923787 6.121262 47 H 6.774657 10.869786 14.500044 8.468457 9.801769 48 H 7.116453 9.900787 12.364545 6.202463 8.289195 6 7 8 9 10 6 N 0.000000 7 N 5.225434 0.000000 8 N 7.050263 2.253771 0.000000 9 N 7.614865 10.960895 13.052487 0.000000 10 C 3.212908 2.969900 4.411975 10.375050 0.000000 11 C 2.488290 4.469061 5.834437 10.046981 1.555570 12 C 3.591461 2.427744 3.601604 10.460639 1.547727 13 C 4.647702 3.294059 4.151073 11.797956 1.531821 14 C 2.992494 5.403141 6.896000 10.063033 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534462 16 C 5.514794 4.082702 4.243467 12.911776 2.561604 17 C 5.450042 3.618981 4.525411 12.160084 2.551318 18 C 1.380655 6.098940 7.853608 6.862625 4.405110 19 C 6.840178 4.972821 4.702791 14.201574 3.854647 20 C 6.787303 4.587845 4.959866 13.510344 3.842455 21 C 6.101930 2.198886 1.322852 12.519020 3.526185 22 C 2.315797 6.493486 7.948830 7.761806 4.760198 23 C 7.360926 5.157950 5.022137 14.445951 4.320771 24 C 2.460633 6.875647 8.792434 5.387740 5.527066 25 C 6.532796 1.321996 1.355529 12.113475 4.072705 26 C 3.739852 8.073596 9.903218 4.831538 6.815547 27 C 2.842071 6.699876 8.797583 4.832293 5.589364 28 C 4.878060 8.966194 10.884471 3.509093 7.921495 29 C 4.226366 7.747365 9.885652 3.508811 6.890430 30 C 5.071045 8.819356 10.875533 2.595989 7.952716 31 C 6.474993 9.978986 12.060923 1.158047 9.282906 32 H 3.328710 4.933699 5.913551 10.941319 2.140811 33 H 3.035563 2.721109 4.204848 9.490053 2.159684 34 H 3.997290 3.302533 3.914455 11.068202 2.200610 35 H 2.751939 5.337228 7.093677 9.272357 2.809934 36 H 4.032508 5.492110 6.787158 11.025434 2.769147 37 H 3.215169 6.409171 7.848750 10.085255 3.494352 38 H 3.798429 2.055016 4.152599 9.742278 1.936750 39 H 5.212525 3.575987 4.907053 11.446034 2.725052 40 H 7.583230 5.776675 5.184919 15.052249 4.715167 41 H 7.523282 5.202275 5.604328 13.909075 4.717950 42 H 6.401576 3.226319 2.155171 13.074841 3.916617 43 H 3.358696 7.324085 8.676467 7.724953 5.770659 44 H 7.265917 2.101911 2.150991 12.362620 4.910844 45 H 4.092489 8.464436 10.136172 5.635981 7.100396 46 H 2.469772 5.934706 8.094314 5.651522 4.806281 47 H 5.842816 9.923077 11.779216 3.488884 8.902562 48 H 4.861657 7.895917 10.097090 3.487789 7.224953 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059862 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840833 4.494068 17 C 3.548588 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425057 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854236 5.829410 20 C 4.723097 4.816308 2.436797 4.643023 6.144930 21 C 4.797916 2.527942 3.431172 6.002955 5.393954 22 C 3.914108 4.506134 6.162234 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161955 6.512714 24 C 4.940059 5.572659 7.019697 5.312336 3.585327 25 C 5.598241 3.473855 4.010418 6.515957 6.180185 26 C 6.159287 6.718075 8.317131 6.569294 4.720259 27 C 5.225250 5.824686 7.024811 5.364683 4.127750 28 C 7.354407 7.857640 9.422494 7.643534 5.971438 29 C 6.588631 7.106411 8.299049 6.631714 5.513394 30 C 7.537523 8.025858 9.413645 7.669406 6.301427 31 C 8.921441 9.363830 10.722229 8.981410 7.721564 32 H 1.095001 2.806555 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721663 1.089878 2.897595 4.203661 3.033420 35 H 2.160560 4.172267 3.510025 1.090488 2.737889 36 H 2.170087 4.239847 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722418 38 H 3.227527 2.449987 2.685904 3.766343 3.750257 39 H 3.735101 3.917189 2.133568 3.577496 4.908418 40 H 5.159418 5.044436 3.426072 5.645911 6.479876 41 H 5.604075 5.735670 3.423559 5.339432 6.999092 42 H 4.942019 2.860816 3.752151 6.229896 5.528748 43 H 4.948869 5.363844 7.158918 5.825763 3.494292 44 H 6.457710 4.456949 4.797638 7.243134 7.037786 45 H 6.334161 6.888183 8.583654 6.863365 4.839143 46 H 4.580907 5.215628 6.173639 4.623106 3.727999 47 H 8.291591 8.765672 10.410315 8.612304 6.866426 48 H 7.060382 7.543552 8.550325 6.972331 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767528 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402159 4.185299 6.869992 4.129258 4.805084 22 C 6.652195 7.247103 1.368375 8.007811 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745816 1.475049 9.258180 9.116980 25 C 4.534317 4.153490 7.384581 5.130855 4.785857 26 C 9.125834 9.106622 2.508050 10.487312 10.473696 27 C 8.099321 7.516243 2.484395 9.395451 8.888562 28 C 10.321828 10.101032 3.778910 11.674715 11.479466 29 C 9.422816 8.687781 3.763815 10.700590 10.047397 30 C 10.454173 9.913480 4.266661 11.770943 11.286172 31 C 11.808173 11.139187 5.704587 13.109490 12.500505 32 H 2.765964 3.846647 4.315004 3.985916 4.811553 33 H 4.123121 4.471001 3.659853 5.449165 5.722602 34 H 2.942018 4.210123 4.680889 4.229875 5.209930 35 H 4.551447 3.774431 4.071500 5.567600 4.933470 36 H 3.381187 2.958794 5.335361 4.156255 3.803236 37 H 4.574386 4.589654 4.290032 5.532070 5.540545 38 H 3.962680 2.851452 4.917953 5.012592 4.165490 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335586 4.693704 7.095113 3.997591 5.204947 43 H 7.567750 8.282183 2.213693 8.914859 9.544957 44 H 5.408564 4.672785 8.125196 5.877514 5.188413 45 H 9.249262 9.498275 2.735438 10.614102 10.840236 46 H 7.330647 6.551158 2.673433 8.581850 7.912476 47 H 11.257848 11.134435 4.655182 12.619677 12.511559 48 H 9.762006 8.771667 4.633878 10.984092 10.096361 21 22 23 24 25 21 C 0.000000 22 C 6.837806 0.000000 23 C 4.756564 8.826138 0.000000 24 C 7.934566 2.536669 9.768391 0.000000 25 C 2.091530 7.702330 5.217802 8.162968 0.000000 26 C 9.018406 3.022558 11.072188 1.401369 9.328405 27 C 8.100295 3.766764 9.714151 1.400860 7.980610 28 C 10.094733 4.404358 12.174969 2.421965 10.202571 29 C 9.281104 4.948092 10.948986 2.422034 8.982049 30 C 10.212509 5.203010 12.118537 2.791751 10.044368 31 C 11.474857 6.616758 13.395560 4.229693 11.163328 32 H 4.769753 4.230483 4.838648 5.697222 5.924842 33 H 3.245720 3.817283 6.102043 4.692552 3.888682 34 H 2.642745 4.444865 5.188089 5.972087 4.134696 35 H 6.321339 4.870030 5.694109 4.863489 6.510869 36 H 5.984523 5.798458 4.302510 6.375354 6.461750 37 H 6.875141 4.677803 5.930649 5.330809 7.535793 38 H 3.770866 5.622292 5.056985 5.623112 3.251001 39 H 4.680507 7.217182 3.372257 7.354252 4.238037 40 H 4.581421 8.524504 2.163060 9.986852 5.829519 41 H 5.641859 9.388826 2.141541 9.781192 5.300080 42 H 1.081185 6.861981 4.882262 8.273769 3.152447 43 H 7.557570 1.079923 9.796757 2.941684 8.488373 44 H 3.135873 8.551679 5.751255 8.775026 1.080506 45 H 9.162989 2.726933 11.317274 2.161999 9.694897 46 H 7.454933 4.031107 8.803345 2.146696 7.218873 47 H 10.969184 5.068157 13.169612 3.406309 11.139338 48 H 9.610281 5.890341 11.100753 3.406711 9.086225 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152553 8.075686 7.531571 8.391764 33 H 5.792724 4.971674 6.892164 6.215991 7.073046 34 H 7.002950 6.439690 8.235333 7.760967 8.568231 35 H 6.183868 4.662478 7.124309 5.845831 6.978320 36 H 7.651084 6.349437 8.708740 7.584978 8.678825 37 H 6.461442 5.534634 7.555073 6.775373 7.690711 38 H 6.962024 5.267248 7.824818 6.357205 7.560734 39 H 8.745055 6.945561 9.631536 8.025169 9.310943 40 H 11.157771 10.230834 12.393540 11.562808 12.578043 41 H 11.162449 9.422363 12.094516 10.502155 11.793644 42 H 9.287849 8.600855 10.443792 9.836354 10.691878 43 H 2.916092 4.304247 4.246767 5.302420 5.276889 44 H 9.947178 8.448674 10.720530 9.341162 10.442395 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398675 3.329166 0.000000 34 H 9.946924 2.562138 1.782539 0.000000 35 H 8.226902 3.061649 4.269609 4.699687 0.000000 36 H 9.963396 2.502391 4.747985 4.521844 1.777480 37 H 9.003312 2.488096 4.909166 4.831489 1.774752 38 H 8.741210 4.038719 2.568015 3.507107 3.450680 39 H 10.467933 4.301059 4.513786 4.670729 3.444612 40 H 13.943083 4.520721 6.127512 4.696260 6.453732 41 H 12.943857 5.785754 6.577199 6.217358 5.484673 42 H 12.000923 4.678427 3.636453 2.534655 6.707183 43 H 6.618954 5.166569 4.632179 5.206705 5.932628 44 H 11.473246 6.864983 4.778306 5.186492 7.124820 45 H 4.587350 6.825799 5.997193 7.006961 6.639291 46 H 4.600700 5.592626 4.468112 5.939819 3.822096 47 H 2.674357 8.951050 7.786856 9.075400 8.139031 48 H 2.673183 8.068001 6.701660 8.300851 6.074216 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801230 0.000000 39 H 3.095569 4.632686 2.389881 0.000000 40 H 4.975491 6.200923 5.988354 4.955792 0.000000 41 H 4.460489 6.230148 4.724755 2.501792 4.297665 42 H 6.205227 6.991485 4.582165 5.346235 4.212528 43 H 6.842709 5.654937 6.600620 8.272140 9.365417 44 H 7.148531 8.296895 3.768047 4.598901 6.604831 45 H 7.950818 6.661162 7.482087 9.248868 11.196746 46 H 5.533359 4.945323 4.345968 5.923675 9.468859 47 H 9.689017 8.460592 8.859080 10.691140 13.301384 48 H 7.840469 7.199107 6.449714 8.003793 11.902859 41 42 43 44 45 41 H 0.000000 42 H 6.127880 0.000000 43 H 10.431206 7.513228 0.000000 44 H 5.502918 4.168881 9.341033 0.000000 45 H 11.600606 9.310680 2.267058 10.392976 0.000000 46 H 8.400487 8.022830 4.774072 7.655322 4.295411 47 H 13.147649 11.271457 4.702734 11.667796 2.461253 48 H 10.446535 10.256030 6.322295 9.330840 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610241618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2620 2186. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3130. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 3375 2968. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000773 -0.000003141 -0.000002018 2 9 0.000000519 -0.000002435 -0.000000143 3 9 -0.000000308 0.000001269 0.000000614 4 8 -0.000000293 0.000001424 0.000000661 5 7 0.000000113 -0.000001152 0.000003181 6 7 0.000000143 -0.000000166 -0.000001528 7 7 -0.000000245 0.000000353 0.000004129 8 7 -0.000000161 -0.000001345 0.000005220 9 7 -0.000000497 0.000002725 -0.000001118 10 6 -0.000000084 0.000000035 0.000000233 11 6 0.000000239 -0.000000454 -0.000001555 12 6 0.000000194 -0.000001393 0.000001478 13 6 -0.000000075 0.000000322 0.000000360 14 6 -0.000000040 0.000001040 -0.000002719 15 6 0.000000262 -0.000001122 -0.000001629 16 6 0.000000157 -0.000000872 0.000000121 17 6 -0.000000406 0.000001923 0.000000689 18 6 0.000000412 -0.000001114 -0.000001652 19 6 0.000000139 -0.000000620 0.000000264 20 6 -0.000000525 0.000002258 0.000000736 21 6 0.000000136 -0.000002011 0.000003803 22 6 0.000000659 -0.000002761 -0.000002001 23 6 -0.000000238 0.000000987 0.000000551 24 6 0.000000127 -0.000000316 -0.000001583 25 6 -0.000000320 0.000000133 0.000005221 26 6 0.000000367 -0.000001086 -0.000002013 27 6 -0.000000151 0.000001321 -0.000001078 28 6 0.000000180 -0.000000332 -0.000001924 29 6 -0.000000354 0.000002087 -0.000000926 30 6 -0.000000194 0.000001260 -0.000001339 31 6 -0.000000399 0.000002104 -0.000001165 32 1 0.000000402 -0.000001433 -0.000001901 33 1 0.000000197 -0.000001450 0.000001588 34 1 0.000000466 -0.000002579 0.000001047 35 1 -0.000000265 0.000001999 -0.000002402 36 1 -0.000000152 0.000001482 -0.000002706 37 1 0.000000105 0.000000654 -0.000004026 38 1 -0.000000439 0.000001532 0.000001877 39 1 -0.000000656 0.000002929 0.000000821 40 1 0.000000317 -0.000001608 0.000000061 41 1 -0.000000767 0.000003490 0.000000992 42 1 0.000000412 -0.000003172 0.000003447 43 1 0.000000891 -0.000003753 -0.000002054 44 1 -0.000000599 0.000001045 0.000006230 45 1 0.000000637 -0.000002376 -0.000002386 46 1 -0.000000342 0.000001948 -0.000000759 47 1 0.000000320 -0.000000983 -0.000002175 48 1 -0.000000657 0.000003354 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000060 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= -3.46D-11 DEPred=-1.65D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00083 0.00238 0.00276 0.00457 0.00633 Eigenvalues --- 0.00890 0.00983 0.01367 0.01494 0.01527 Eigenvalues --- 0.01611 0.01846 0.01971 0.02089 0.02110 Eigenvalues --- 0.02148 0.02154 0.02187 0.02193 0.02199 Eigenvalues --- 0.02204 0.02211 0.02217 0.02239 0.02260 Eigenvalues --- 0.02273 0.02282 0.02301 0.02311 0.02494 Eigenvalues --- 0.02512 0.02660 0.02787 0.02974 0.04085 Eigenvalues --- 0.04898 0.05251 0.05382 0.05636 0.05709 Eigenvalues --- 0.05746 0.05841 0.06722 0.07114 0.07573 Eigenvalues --- 0.07856 0.08473 0.08898 0.09260 0.12588 Eigenvalues --- 0.14371 0.15090 0.15355 0.15972 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16016 Eigenvalues --- 0.16039 0.16048 0.16103 0.16319 0.17341 Eigenvalues --- 0.17752 0.20319 0.20488 0.21138 0.22054 Eigenvalues --- 0.22499 0.22767 0.23085 0.23723 0.24112 Eigenvalues --- 0.24249 0.24592 0.24926 0.25005 0.25200 Eigenvalues --- 0.25489 0.25988 0.26677 0.26930 0.27995 Eigenvalues --- 0.28615 0.29323 0.30229 0.31480 0.31919 Eigenvalues --- 0.32587 0.33864 0.34120 0.34247 0.34564 Eigenvalues --- 0.34575 0.34639 0.34974 0.35158 0.35321 Eigenvalues --- 0.35466 0.35485 0.35553 0.35630 0.35682 Eigenvalues --- 0.35707 0.35890 0.35947 0.36309 0.36711 Eigenvalues --- 0.37361 0.40186 0.41467 0.42230 0.42786 Eigenvalues --- 0.43089 0.43512 0.44500 0.46069 0.46308 Eigenvalues --- 0.46604 0.46931 0.47338 0.47581 0.47699 Eigenvalues --- 0.48164 0.49464 0.50279 0.50909 0.52302 Eigenvalues --- 0.52956 0.53397 0.55418 0.56560 0.60744 Eigenvalues --- 0.63757 0.66023 1.30488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-9.16114993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52457 0.47543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 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 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 -0.00000 0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92931 0.00000 -0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 0.00000 -0.00000 1.92839 A15 1.94104 0.00000 -0.00000 0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 -0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 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0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.306256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757914 -1.550553 2.613072 2 9 0 -3.555511 -0.924501 1.740371 3 9 0 -6.938730 -0.986773 -1.491346 4 8 0 -0.783481 0.306945 -1.221735 5 7 0 -2.203950 2.004667 0.784563 6 7 0 1.569245 -1.036888 0.238654 7 7 0 -1.994793 2.742644 -0.325211 8 7 0 -3.829934 3.466255 0.764801 9 7 0 8.696936 0.780159 -1.731252 10 6 0 -1.506684 -0.179438 -0.116624 11 6 0 -0.867545 -1.537784 0.291043 12 6 0 -1.387877 0.834097 1.047029 13 6 0 -2.976267 -0.397497 -0.489792 14 6 0 -0.783493 -2.491103 -0.903669 15 6 0 0.498767 -1.349432 0.899633 16 6 0 -3.934638 -0.764449 0.453128 17 6 0 -3.420276 -0.237465 -1.803047 18 6 0 2.669163 -0.932601 1.066610 19 6 0 -5.270054 -0.968576 0.152848 20 6 0 -4.752027 -0.433268 -2.158138 21 6 0 -3.306815 2.438550 1.412956 22 6 0 2.416287 -1.173645 2.389638 23 6 0 -5.651805 -0.795555 -1.168973 24 6 0 3.973956 -0.574158 0.479409 25 6 0 -2.993650 3.608028 -0.292548 26 6 0 5.158131 -0.666383 1.223090 27 6 0 4.034357 -0.132057 -0.848487 28 6 0 6.375400 -0.316913 0.660533 29 6 0 5.247177 0.218422 -1.422424 30 6 0 6.421058 0.127663 -0.666458 31 6 0 7.681726 0.489080 -1.256178 32 1 0 -1.519432 -1.969350 1.057738 33 1 0 -0.343569 1.144355 1.131964 34 1 0 -1.718990 0.407366 1.993654 35 1 0 -0.125215 -2.073252 -1.666057 36 1 0 -1.773567 -2.651013 -1.336569 37 1 0 -0.383515 -3.455324 -0.583052 38 1 0 -1.026597 1.241785 -1.341632 39 1 0 -2.695062 0.039494 -2.559110 40 1 0 -5.980301 -1.249151 0.920326 41 1 0 -5.093588 -0.310053 -3.178669 42 1 0 -3.674895 1.985479 2.323013 43 1 0 3.095592 -1.143307 3.228600 44 1 0 -3.115190 4.364809 -1.054128 45 1 0 5.135388 -1.024877 2.246374 46 1 0 3.117509 -0.064868 -1.422018 47 1 0 7.289595 -0.391481 1.238423 48 1 0 5.290851 0.562731 -2.449576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445130 0.000000 3 F 8.740848 4.679107 0.000000 4 O 4.531218 4.239656 6.295513 0.000000 5 N 4.975507 3.364567 6.045380 2.987511 0.000000 6 N 2.561245 5.341434 8.682226 3.077977 4.877097 7 N 5.885783 4.488922 6.301662 2.864203 1.349057 8 N 7.045056 4.506194 5.880840 4.817514 2.186425 9 N 9.345236 12.848365 15.737015 9.505884 11.254246 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351363 2.387171 3.818180 12 C 3.569799 2.876114 6.369528 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826808 14 C 3.953231 4.138754 6.363593 2.816067 5.007971 15 C 1.744557 4.162281 7.820784 2.981266 4.309049 16 C 5.225262 1.351425 3.585384 3.725969 3.282245 17 C 6.219612 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261038 9.942721 4.323627 5.696870 19 C 6.536650 2.337056 2.342687 4.862691 4.317433 20 C 7.373752 4.107473 2.352159 4.144168 4.593007 21 C 5.820244 3.388091 5.775692 4.225228 1.341433 22 C 1.715280 6.012154 10.129822 5.047045 5.833054 23 C 7.480533 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642358 11.096884 5.128687 6.701491 25 C 7.009124 4.999227 6.173570 4.079876 2.086759 26 C 4.698481 8.732798 12.401808 6.498252 7.843918 27 C 4.972887 8.058303 11.025083 4.852174 6.793299 28 C 6.073749 10.007907 13.503531 7.428439 8.888777 29 C 6.290310 9.423209 12.245554 6.034646 7.973755 30 C 6.755955 10.316579 13.431543 7.228129 8.945355 31 C 8.189651 11.715504 14.696639 8.467236 10.207264 32 H 2.789401 2.388161 6.068943 3.304412 4.041781 33 H 3.266417 3.868708 7.410777 2.536666 2.078904 34 H 3.217480 2.282725 6.429195 3.350222 2.061178 35 H 4.400464 4.968935 6.901807 2.509197 5.191926 36 H 4.818618 3.952687 5.428863 3.121373 5.134178 37 H 3.891815 4.675994 7.063256 3.836998 5.915730 38 H 5.159585 4.537284 6.319984 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348243 3.909379 40 H 6.954119 2.580209 2.608369 5.832392 4.986641 41 H 8.326054 5.190393 2.590282 4.773604 5.423573 42 H 5.677803 2.970135 5.834058 4.872678 2.128586 43 H 2.451421 6.819082 11.090086 6.079138 6.630852 44 H 7.964973 5.998326 6.591665 4.683078 3.127525 45 H 4.424148 8.706196 12.639475 6.988171 8.073469 46 H 4.904784 7.434304 10.098647 3.923784 6.121267 47 H 6.774657 10.869793 14.500043 8.468455 9.801781 48 H 7.116453 9.900790 12.364539 6.202462 8.289203 6 7 8 9 10 6 N 0.000000 7 N 5.225435 0.000000 8 N 7.050267 2.253771 0.000000 9 N 7.614865 10.960901 13.052504 0.000000 10 C 3.212909 2.969902 4.411970 10.375052 0.000000 11 C 2.488290 4.469063 5.834433 10.046981 1.555570 12 C 3.591466 2.427744 3.601604 10.460650 1.547727 13 C 4.647702 3.294065 4.151064 11.797955 1.531821 14 C 2.992493 5.403144 6.895993 10.063030 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534463 16 C 5.514794 4.082709 4.243461 12.911777 2.561604 17 C 5.450040 3.618985 4.525397 12.160079 2.551318 18 C 1.380655 6.098941 7.853617 6.862625 4.405111 19 C 6.840178 4.972829 4.702782 14.201574 3.854647 20 C 6.787301 4.587851 4.959850 13.510338 3.842455 21 C 6.101936 2.198886 1.322852 12.519039 3.526180 22 C 2.315797 6.493485 7.948839 7.761806 4.760199 23 C 7.360925 5.157957 5.022123 14.445947 4.320771 24 C 2.460633 6.875649 8.792445 5.387740 5.527067 25 C 6.532797 1.321996 1.355529 12.113485 4.072704 26 C 3.739851 8.073599 9.903233 4.831538 6.815549 27 C 2.842071 6.699878 8.797592 4.832293 5.589365 28 C 4.878060 8.966198 10.884488 3.509093 7.921497 29 C 4.226366 7.747367 9.885663 3.508811 6.890432 30 C 5.071045 8.819360 10.875547 2.595989 7.952718 31 C 6.474992 9.978991 12.060939 1.158047 9.282908 32 H 3.328710 4.933700 5.913546 10.941318 2.140811 33 H 3.035570 2.721107 4.204850 9.490067 2.159684 34 H 3.997297 3.302533 3.914456 11.068216 2.200611 35 H 2.751939 5.337231 7.093670 9.272354 2.809934 36 H 4.032508 5.492114 6.787148 11.025432 2.769147 37 H 3.215168 6.409173 7.848743 10.085250 3.494352 38 H 3.798427 2.055017 4.152593 9.742278 1.936751 39 H 5.212523 3.575989 4.907037 11.446027 2.725052 40 H 7.583231 5.776683 5.184913 15.052251 4.715167 41 H 7.523279 5.202279 5.604309 13.909066 4.717950 42 H 6.401583 3.226319 2.155171 13.074864 3.916610 43 H 3.358696 7.324084 8.676478 7.724953 5.770660 44 H 7.265917 2.101911 2.150991 12.362626 4.910844 45 H 4.092488 8.464439 10.136189 5.635982 7.100398 46 H 2.469773 5.934706 8.094318 5.651521 4.806282 47 H 5.842816 9.923082 11.779235 3.488884 8.902564 48 H 4.861657 7.895920 10.097098 3.487789 7.224954 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059859 0.000000 15 C 1.507536 2.889456 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840827 4.494069 17 C 3.548589 3.660851 1.395490 3.583349 4.888747 18 C 3.670975 4.425063 5.880443 4.269867 2.216359 19 C 4.441304 4.372698 2.449608 4.854230 5.829411 20 C 4.723097 4.816307 2.436798 4.643021 6.144930 21 C 4.797912 2.527942 3.431162 6.002948 5.393956 22 C 3.914108 4.506139 6.162236 4.777044 2.434727 23 C 5.056847 5.074201 2.788950 5.161951 6.512714 24 C 4.940059 5.572668 7.019697 5.312334 3.585327 25 C 5.598240 3.473855 4.010416 6.515954 6.180185 26 C 6.159287 6.718084 8.317132 6.569292 4.720259 27 C 5.225250 5.824694 7.024810 5.364682 4.127750 28 C 7.354406 7.857651 9.422495 7.643531 5.971438 29 C 6.588631 7.106420 8.299048 6.631712 5.513394 30 C 7.537523 8.025868 9.413645 7.669403 6.301427 31 C 8.921441 9.363840 10.722228 8.981407 7.721564 32 H 1.095001 2.806553 2.643471 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189736 2.642439 34 H 2.721664 1.089878 2.897595 4.203661 3.033425 35 H 2.160560 4.172269 3.510021 1.090488 2.737889 36 H 2.170087 4.239846 2.691069 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722418 38 H 3.227527 2.449987 2.685905 3.766346 3.750255 39 H 3.735103 3.917188 2.133568 3.577499 4.908417 40 H 5.159417 5.044436 3.426072 5.645904 6.479878 41 H 5.604076 5.735669 3.423559 5.339431 6.999092 42 H 4.942014 2.860816 3.752136 6.229885 5.528752 43 H 4.948869 5.363849 7.158921 5.825762 3.494292 44 H 6.457709 4.456949 4.797638 7.243133 7.037785 45 H 6.334161 6.888193 8.583656 6.863362 4.839142 46 H 4.580908 5.215634 6.173637 4.623107 3.728000 47 H 8.291590 8.765683 10.410316 8.612300 6.866425 48 H 7.060382 7.543560 8.550323 6.972330 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634368 6.767527 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402151 4.185285 6.870002 4.129248 4.805069 22 C 6.652199 7.247103 1.368375 8.007816 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910927 7.745814 1.475049 9.258181 9.116977 25 C 4.534319 4.153485 7.384584 5.130857 4.785853 26 C 9.125837 9.106620 2.508050 10.487315 10.473694 27 C 8.099321 7.516239 2.484395 9.395451 8.888558 28 C 10.321831 10.101030 3.778910 11.674716 11.479463 29 C 9.422816 8.687776 3.763815 10.700589 10.047391 30 C 10.454175 9.913476 4.266661 11.770943 11.286168 31 C 11.808175 11.139182 5.704587 13.109490 12.500499 32 H 2.765964 3.846651 4.315004 3.985917 4.811556 33 H 4.123121 4.471000 3.659860 5.449165 5.722601 34 H 2.942018 4.210122 4.680899 4.229875 5.209929 35 H 4.551441 3.774427 4.071499 5.567593 4.933465 36 H 3.381179 2.958794 5.335360 4.156246 3.803234 37 H 4.574380 4.589654 4.290030 5.532064 5.540543 38 H 3.962681 2.851453 4.917950 5.012593 4.165491 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656492 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335571 4.693686 7.095127 3.997572 5.204927 43 H 7.567755 8.282183 2.213693 8.914865 9.544958 44 H 5.408567 4.672782 8.125197 5.877518 5.188412 45 H 9.249266 9.498274 2.735438 10.614106 10.840235 46 H 7.330646 6.551153 2.673433 8.581848 7.912471 47 H 11.257851 11.134433 4.655182 12.619679 12.511556 48 H 9.762006 8.771662 4.633878 10.984090 10.096354 21 22 23 24 25 21 C 0.000000 22 C 6.837818 0.000000 23 C 4.756550 8.826141 0.000000 24 C 7.934579 2.536669 9.768390 0.000000 25 C 2.091530 7.702333 5.217801 8.162973 0.000000 26 C 9.018423 3.022558 11.072188 1.401369 9.328412 27 C 8.100305 3.766764 9.714148 1.400860 7.980613 28 C 10.094751 4.404358 12.174968 2.421965 10.202580 29 C 9.281117 4.948092 10.948982 2.422034 8.982054 30 C 10.212525 5.203010 12.118534 2.791751 10.044375 31 C 11.474875 6.616758 13.395557 4.229693 11.163337 32 H 4.769748 4.230483 4.838650 5.697222 5.924841 33 H 3.245723 3.817286 6.102043 4.692562 3.888682 34 H 2.642746 4.444875 5.188089 5.972098 4.134697 35 H 6.321333 4.870029 5.694102 4.863487 6.510867 36 H 5.984512 5.798457 4.302504 6.375353 6.461747 37 H 6.875135 4.677802 5.930645 5.330806 7.535791 38 H 3.770862 5.622288 5.056986 5.623110 3.250997 39 H 4.680493 7.217180 3.372257 7.354248 4.238029 40 H 4.581414 8.524510 2.163060 9.986854 5.829523 41 H 5.641843 9.388825 2.141541 9.781188 5.300074 42 H 1.081185 6.861997 4.882242 8.273786 3.152447 43 H 7.557584 1.079923 9.796761 2.941684 8.488377 44 H 3.135873 8.551680 5.751257 8.775028 1.080506 45 H 9.163007 2.726934 11.317275 2.161999 9.694906 46 H 7.454939 4.031107 8.803341 2.146696 7.218874 47 H 10.969204 5.068157 13.169612 3.406309 11.139349 48 H 9.610292 5.890340 11.100748 3.406711 9.086229 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805506 6.152553 8.075685 7.531571 8.391764 33 H 5.792735 4.971685 6.892176 6.216003 7.073059 34 H 7.002963 6.439700 8.235347 7.760978 8.568244 35 H 6.183865 4.662478 7.124307 5.845830 6.978318 36 H 7.651081 6.349436 8.708737 7.584977 8.678823 37 H 6.461437 5.534632 7.555068 6.775371 7.690706 38 H 6.962022 5.267247 7.824817 6.357204 7.560733 39 H 8.745051 6.945555 9.631532 8.025163 9.310937 40 H 11.157775 10.230835 12.393543 11.562808 12.578045 41 H 11.162445 9.422357 12.094511 10.502148 11.793637 42 H 9.287871 8.600869 10.443815 9.836370 10.691898 43 H 2.916092 4.304247 4.246767 5.302419 5.276890 44 H 9.947183 8.448675 10.720536 9.341165 10.442400 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398689 3.329163 0.000000 34 H 9.946937 2.562136 1.782539 0.000000 35 H 8.226900 3.061649 4.269613 4.699688 0.000000 36 H 9.963394 2.502390 4.747986 4.521842 1.777480 37 H 9.003307 2.488096 4.909168 4.831489 1.774752 38 H 8.741211 4.038719 2.568014 3.507107 3.450682 39 H 10.467927 4.301063 4.513785 4.670729 3.444612 40 H 13.943085 4.520721 6.127513 4.696260 6.453724 41 H 12.943849 5.785758 6.577198 6.217357 5.484669 42 H 12.000945 4.678420 3.636457 2.534656 6.707175 43 H 6.618954 5.166569 4.632182 5.206715 5.932627 44 H 11.473252 6.864983 4.778305 5.186492 7.124818 45 H 4.587350 6.825798 5.997203 7.006974 6.639289 46 H 4.600700 5.592627 4.468121 5.939827 3.822097 47 H 2.674357 8.951049 7.786869 9.075414 8.139028 48 H 2.673183 8.068001 6.701672 8.300861 6.074215 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963819 4.801232 0.000000 39 H 3.095575 4.632689 2.389881 0.000000 40 H 4.975481 6.200917 5.988356 4.955792 0.000000 41 H 4.460489 6.230148 4.724756 2.501792 4.297665 42 H 6.205211 6.991476 4.582160 5.346219 4.212512 43 H 6.842709 5.654936 6.600616 8.272138 9.365425 44 H 7.148530 8.296894 3.768045 4.598894 6.604837 45 H 7.950815 6.661157 7.482085 9.248865 11.196752 46 H 5.533360 4.945324 4.345966 5.923669 9.468858 47 H 9.689013 8.460586 8.859080 10.691135 13.301389 48 H 7.840468 7.199105 6.449713 8.003786 11.902858 41 42 43 44 45 41 H 0.000000 42 H 6.127859 0.000000 43 H 10.431207 7.513247 0.000000 44 H 5.502914 4.168881 9.341034 0.000000 45 H 11.600604 9.310704 2.267060 10.392981 0.000000 46 H 8.400479 8.022839 4.774072 7.655320 4.295411 47 H 13.147644 11.271483 4.702734 11.667804 2.461253 48 H 10.446526 10.256043 6.322294 9.330841 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609848475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000750 -0.000003157 -0.000001962 2 9 0.000000503 -0.000002407 -0.000000136 3 9 -0.000000308 0.000001288 0.000000632 4 8 -0.000000336 0.000001401 0.000000666 5 7 0.000000002 -0.000001170 0.000003062 6 7 0.000000122 -0.000000194 -0.000001528 7 7 -0.000000370 0.000000124 0.000003853 8 7 -0.000000009 -0.000001193 0.000005340 9 7 -0.000000508 0.000002765 -0.000001081 10 6 0.000000007 0.000000006 0.000000279 11 6 0.000000176 -0.000000422 -0.000001549 12 6 0.000000215 -0.000001422 0.000001468 13 6 -0.000000109 0.000000354 0.000000373 14 6 -0.000000040 0.000001022 -0.000002745 15 6 0.000000359 -0.000001087 -0.000001714 16 6 0.000000186 -0.000000871 0.000000162 17 6 -0.000000443 0.000001912 0.000000650 18 6 0.000000325 -0.000001111 -0.000001702 19 6 0.000000075 -0.000000594 0.000000200 20 6 -0.000000494 0.000002259 0.000000757 21 6 0.000000204 -0.000001947 0.000003965 22 6 0.000000697 -0.000002784 -0.000001936 23 6 -0.000000218 0.000000979 0.000000562 24 6 0.000000149 -0.000000312 -0.000001597 25 6 -0.000000336 0.000000109 0.000005298 26 6 0.000000344 -0.000001125 -0.000002007 27 6 -0.000000206 0.000001301 -0.000001047 28 6 0.000000178 -0.000000337 -0.000001830 29 6 -0.000000407 0.000002098 -0.000000946 30 6 -0.000000207 0.000001274 -0.000001309 31 6 -0.000000275 0.000002100 -0.000001263 32 1 0.000000404 -0.000001430 -0.000001924 33 1 0.000000196 -0.000001425 0.000001601 34 1 0.000000454 -0.000002596 0.000001026 35 1 -0.000000257 0.000002009 -0.000002401 36 1 -0.000000134 0.000001476 -0.000002695 37 1 0.000000115 0.000000663 -0.000004027 38 1 -0.000000431 0.000001547 0.000001881 39 1 -0.000000637 0.000002892 0.000000826 40 1 0.000000326 -0.000001590 0.000000074 41 1 -0.000000769 0.000003478 0.000000996 42 1 0.000000431 -0.000003131 0.000003463 43 1 0.000000888 -0.000003736 -0.000002061 44 1 -0.000000600 0.000001022 0.000006218 45 1 0.000000637 -0.000002371 -0.000002421 46 1 -0.000000344 0.000001936 -0.000000755 47 1 0.000000341 -0.000000968 -0.000002185 48 1 -0.000000645 0.000003366 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001708 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 0.000000052 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= -4.09D-12 DEPred=-1.31D-11 R= 3.13D-01 Trust test= 3.13D-01 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00097 0.00259 0.00402 0.00473 0.00599 Eigenvalues --- 0.00904 0.00968 0.01294 0.01483 0.01506 Eigenvalues --- 0.01602 0.01846 0.01960 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02187 0.02193 0.02197 Eigenvalues --- 0.02204 0.02212 0.02218 0.02239 0.02253 Eigenvalues --- 0.02273 0.02282 0.02296 0.02311 0.02478 Eigenvalues --- 0.02505 0.02645 0.02788 0.02951 0.04090 Eigenvalues --- 0.04891 0.05207 0.05373 0.05638 0.05699 Eigenvalues --- 0.05744 0.05828 0.06719 0.07045 0.07136 Eigenvalues --- 0.07794 0.08448 0.08802 0.09245 0.12221 Eigenvalues --- 0.13914 0.14873 0.15346 0.15968 0.15995 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16015 Eigenvalues --- 0.16031 0.16049 0.16103 0.16316 0.17306 Eigenvalues --- 0.17630 0.19712 0.20495 0.21052 0.22066 Eigenvalues --- 0.22472 0.22788 0.23088 0.23754 0.24073 Eigenvalues --- 0.24235 0.24612 0.24929 0.25003 0.25158 Eigenvalues --- 0.25516 0.25973 0.26670 0.26948 0.27959 Eigenvalues --- 0.28431 0.29326 0.30198 0.31501 0.31761 Eigenvalues --- 0.32659 0.33765 0.34130 0.34263 0.34554 Eigenvalues --- 0.34575 0.34664 0.34959 0.35048 0.35324 Eigenvalues --- 0.35463 0.35484 0.35526 0.35624 0.35676 Eigenvalues --- 0.35700 0.35894 0.35946 0.36315 0.36711 Eigenvalues --- 0.37275 0.40179 0.41373 0.42221 0.42522 Eigenvalues --- 0.42930 0.43447 0.44448 0.45991 0.46135 Eigenvalues --- 0.46573 0.46819 0.47298 0.47542 0.47685 Eigenvalues --- 0.48136 0.49430 0.49959 0.50850 0.52372 Eigenvalues --- 0.52944 0.53366 0.55410 0.56550 0.60521 Eigenvalues --- 0.63753 0.66122 1.30482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.67128296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.66769885D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.670149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757906 -1.550572 2.613060 2 9 0 -3.555507 -0.924498 1.740371 3 9 0 -6.938739 -0.986756 -1.491333 4 8 0 -0.783485 0.306941 -1.221746 5 7 0 -2.203940 2.004660 0.784565 6 7 0 1.569243 -1.036896 0.238646 7 7 0 -1.994796 2.742634 -0.325213 8 7 0 -3.829911 3.466263 0.764833 9 7 0 8.696934 0.780177 -1.731236 10 6 0 -1.506684 -0.179443 -0.116633 11 6 0 -0.867547 -1.537792 0.291027 12 6 0 -1.387867 0.834089 1.047022 13 6 0 -2.976269 -0.397496 -0.489795 14 6 0 -0.783492 -2.491104 -0.903691 15 6 0 0.498764 -1.349444 0.899621 16 6 0 -3.934639 -0.764444 0.453129 17 6 0 -3.420283 -0.237464 -1.803049 18 6 0 2.669159 -0.932609 1.066606 19 6 0 -5.270056 -0.968565 0.152854 20 6 0 -4.752036 -0.433260 -2.158134 21 6 0 -3.306789 2.438554 1.412979 22 6 0 2.416279 -1.173659 2.389632 23 6 0 -5.651812 -0.795543 -1.168965 24 6 0 3.973952 -0.574161 0.479410 25 6 0 -2.993645 3.608028 -0.292533 26 6 0 5.158119 -0.666331 1.223110 27 6 0 4.034362 -0.132108 -0.848502 28 6 0 6.375388 -0.316857 0.660557 29 6 0 5.247183 0.218375 -1.422436 30 6 0 6.421055 0.127670 -0.666450 31 6 0 7.681724 0.489092 -1.256166 32 1 0 -1.519436 -1.969362 1.057718 33 1 0 -0.343558 1.144344 1.131950 34 1 0 -1.718974 0.407355 1.993648 35 1 0 -0.125212 -2.073249 -1.666074 36 1 0 -1.773565 -2.651010 -1.336595 37 1 0 -0.383517 -3.455328 -0.583078 38 1 0 -1.026602 1.241781 -1.341642 39 1 0 -2.695071 0.039492 -2.559114 40 1 0 -5.980302 -1.249137 0.920335 41 1 0 -5.093601 -0.310044 -3.178663 42 1 0 -3.674857 1.985487 2.323043 43 1 0 3.095581 -1.143325 3.228597 44 1 0 -3.115192 4.364808 -1.054111 45 1 0 5.135370 -1.024784 2.246409 46 1 0 3.117521 -0.064959 -1.422048 47 1 0 7.289577 -0.391383 1.238463 48 1 0 5.290864 0.562647 -2.449600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445119 0.000000 3 F 8.740839 4.679107 0.000000 4 O 4.531222 4.239656 6.295513 0.000000 5 N 4.975500 3.364560 6.045379 2.987512 0.000000 6 N 2.561245 5.341430 8.682229 3.077981 4.877090 7 N 5.885782 4.488910 6.301647 2.864201 1.349057 8 N 7.045044 4.506191 5.880857 4.817523 2.186425 9 N 9.345238 12.848357 15.737022 9.505886 11.254229 10 C 3.802576 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114780 6.351364 2.387171 3.818180 12 C 3.569793 2.876112 6.369529 2.406340 1.450895 13 C 4.990126 2.363660 4.129343 2.416669 2.826808 14 C 3.953233 4.138766 6.363604 2.816063 5.007971 15 C 1.744557 4.162277 7.820784 2.981270 4.309044 16 C 5.225253 1.351425 3.585384 3.725969 3.282241 17 C 6.219609 3.611942 3.610836 2.754450 3.633505 18 C 2.535012 6.261029 9.942720 4.323631 5.696858 19 C 6.536641 2.337056 2.342687 4.862691 4.317429 20 C 7.373747 4.107473 2.352159 4.144167 4.593009 21 C 5.820229 3.388091 5.775711 4.225235 1.341433 22 C 1.715280 6.012141 10.129816 5.047049 5.833041 23 C 7.480525 3.588225 1.340397 4.991880 4.852344 24 C 3.981055 7.642350 11.096886 5.128691 6.701476 25 C 7.009119 4.999217 6.173566 4.079880 2.086759 26 C 4.698480 8.732782 12.401808 6.498248 7.843878 27 C 4.972889 8.058304 11.025090 4.852187 6.793313 28 C 6.073749 10.007892 13.503532 7.428435 8.888740 29 C 6.290311 9.423209 12.245562 6.034656 7.973764 30 C 6.755957 10.316571 13.431548 7.228132 8.945339 31 C 8.189652 11.715495 14.696645 8.467238 10.207247 32 H 2.789402 2.388166 6.068939 3.304411 4.041783 33 H 3.266417 3.868707 7.410777 2.536664 2.078904 34 H 3.217465 2.282725 6.429198 3.350221 2.061178 35 H 4.400463 4.968946 6.901823 2.509194 5.191925 36 H 4.818619 3.952706 5.428877 3.121365 5.134180 37 H 3.891817 4.676006 7.063265 3.836995 5.915730 38 H 5.159590 4.537281 6.319980 0.973348 2.547325 39 H 6.418935 4.489454 4.494671 2.348242 3.909384 40 H 6.954108 2.580209 2.608369 5.832392 4.986636 41 H 8.326050 5.190393 2.590282 4.773604 5.423576 42 H 5.677782 2.970145 5.834091 4.872687 2.128586 43 H 2.451420 6.819067 11.090078 6.079142 6.630839 44 H 7.964971 5.998314 6.591655 4.683082 3.127525 45 H 4.424147 8.706174 12.639472 6.988163 8.073412 46 H 4.904787 7.434313 10.098657 3.923809 6.121309 47 H 6.774656 10.869773 14.500043 8.468448 9.801730 48 H 7.116455 9.900794 12.364551 6.202477 8.289229 6 7 8 9 10 6 N 0.000000 7 N 5.225434 0.000000 8 N 7.050261 2.253771 0.000000 9 N 7.614865 10.960895 13.052480 0.000000 10 C 3.212908 2.969898 4.411977 10.375048 0.000000 11 C 2.488290 4.469060 5.834438 10.046980 1.555569 12 C 3.591456 2.427744 3.601604 10.460633 1.547727 13 C 4.647703 3.294055 4.151076 11.797956 1.531822 14 C 2.992493 5.403139 6.896003 10.063030 2.546810 15 C 1.296341 4.946026 6.476622 8.869424 2.534462 16 C 5.514794 4.082696 4.243467 12.911775 2.561604 17 C 5.450044 3.618977 4.525417 12.160086 2.551318 18 C 1.380655 6.098938 7.853601 6.862625 4.405108 19 C 6.840179 4.972814 4.702791 14.201574 3.854647 20 C 6.787305 4.587840 4.959872 13.510347 3.842455 21 C 6.101926 2.198886 1.322852 12.519012 3.526187 22 C 2.315797 6.493482 7.948819 7.761808 4.760196 23 C 7.360928 5.157943 5.022140 14.445952 4.320771 24 C 2.460633 6.875645 8.792426 5.387740 5.527064 25 C 6.532796 1.321996 1.355529 12.113474 4.072705 26 C 3.739855 8.073570 9.903183 4.831538 6.815539 27 C 2.842067 6.699904 8.797608 4.832293 5.589371 28 C 4.878063 8.966171 10.884438 3.509093 7.921488 29 C 4.226363 7.747390 9.885674 3.508811 6.890436 30 C 5.071045 8.819356 10.875527 2.595989 7.952715 31 C 6.474992 9.978986 12.060917 1.158047 9.282905 32 H 3.328710 4.933698 5.913552 10.941318 2.140811 33 H 3.035558 2.721111 4.204847 9.490044 2.159684 34 H 3.997283 3.302533 3.914455 11.068193 2.200611 35 H 2.751938 5.337226 7.093680 9.272353 2.809935 36 H 4.032508 5.492106 6.787163 11.025431 2.769147 37 H 3.215169 6.409169 7.848752 10.085254 3.494352 38 H 3.798432 2.055015 4.152601 9.742279 1.936750 39 H 5.212527 3.575986 4.907060 11.446037 2.725051 40 H 7.583230 5.776667 5.184917 15.052249 4.715167 41 H 7.523284 5.202270 5.604335 13.909079 4.717950 42 H 6.401570 3.226319 2.155170 13.074829 3.916620 43 H 3.358696 7.324082 8.676455 7.724956 5.770657 44 H 7.265918 2.101911 2.150991 12.362621 4.910844 45 H 4.092495 8.464393 10.136115 5.635981 7.100384 46 H 2.469763 5.934763 8.094368 5.651521 4.806297 47 H 5.842820 9.923040 11.779167 3.488885 8.902551 48 H 4.861652 7.895961 10.097133 3.487789 7.224963 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530144 0.000000 14 C 1.530758 3.902237 3.059865 0.000000 15 C 1.507537 2.889450 3.861676 2.489880 0.000000 16 C 3.167238 3.064973 1.393639 3.840839 4.494067 17 C 3.548587 3.660853 1.395490 3.583351 4.888748 18 C 3.670975 4.425050 5.880441 4.269868 2.216360 19 C 4.441306 4.372698 2.449607 4.854242 5.829410 20 C 4.723096 4.816309 2.436797 4.643026 6.144930 21 C 4.797917 2.527942 3.431176 6.002958 5.393950 22 C 3.914108 4.506127 6.162232 4.777046 2.434727 23 C 5.056847 5.074201 2.788950 5.161960 6.512713 24 C 4.940059 5.572652 7.019697 5.312336 3.585328 25 C 5.598241 3.473855 4.010416 6.515957 6.180185 26 C 6.159291 6.718050 8.317126 6.569309 4.720262 27 C 5.225245 5.824699 7.024817 5.364665 4.127747 28 C 7.354410 7.857619 9.422490 7.643546 5.971440 29 C 6.588627 7.106421 8.299054 6.631698 5.513392 30 C 7.537523 8.025851 9.413645 7.669404 6.301427 31 C 8.921441 9.363823 10.722229 8.981408 7.721564 32 H 1.095001 2.806556 2.643468 2.158925 2.117174 33 H 2.859295 1.092727 3.455213 4.189732 2.642435 34 H 2.721662 1.089878 2.897597 4.203661 3.033414 35 H 2.160560 4.172266 3.510030 1.090488 2.737888 36 H 2.170087 4.239847 2.691076 1.092347 3.443576 37 H 2.162241 4.697344 4.010162 1.092017 2.722418 38 H 3.227527 2.449988 2.685903 3.766342 3.750260 39 H 3.735100 3.917190 2.133567 3.577495 4.908418 40 H 5.159420 5.044436 3.426072 5.645918 6.479875 41 H 5.604075 5.735671 3.423559 5.339434 6.999093 42 H 4.942021 2.860816 3.752158 6.229901 5.528744 43 H 4.948869 5.363836 7.158915 5.825764 3.494291 44 H 6.457709 4.456949 4.797634 7.243133 7.037786 45 H 6.334169 6.888146 8.583647 6.863392 4.839148 46 H 4.580899 5.215661 6.173650 4.623070 3.727994 47 H 8.291596 8.765642 10.410308 8.612323 6.866428 48 H 7.060376 7.543573 8.550333 6.972304 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767529 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402161 4.185306 6.869983 4.129261 4.805091 22 C 6.652191 7.247102 1.368375 8.007808 8.521450 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745817 1.475049 9.258179 9.116982 25 C 4.534312 4.153490 7.384578 5.130849 4.785856 26 C 9.125828 9.106620 2.508051 10.487308 10.473696 27 C 8.099325 7.516249 2.484396 9.395455 8.888567 28 C 10.321822 10.101031 3.778910 11.674710 11.479466 29 C 9.422820 8.687786 3.763815 10.700593 10.047401 30 C 10.454172 9.913482 4.266662 11.770942 11.286175 31 C 11.808172 11.139189 5.704587 13.109490 12.500507 32 H 2.765964 3.846645 4.315005 3.985915 4.811550 33 H 4.123121 4.471000 3.659845 5.449165 5.722601 34 H 2.942020 4.210125 4.680878 4.229878 5.209932 35 H 4.551453 3.774436 4.071499 5.567607 4.933477 36 H 3.381195 2.958794 5.335361 4.156264 3.803239 37 H 4.574390 4.589654 4.290034 5.532075 5.540546 38 H 3.962678 2.851450 4.917954 5.012589 4.165487 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335594 4.693714 7.095101 3.997600 5.204959 43 H 7.567745 8.282181 2.213694 8.914854 9.544955 44 H 5.408557 4.672782 8.125195 5.877506 5.188409 45 H 9.249253 9.498272 2.735439 10.614095 10.840235 46 H 7.330657 6.551168 2.673433 8.581857 7.912484 47 H 11.257839 11.134432 4.655183 12.619670 12.511558 48 H 9.762013 8.771675 4.633878 10.984098 10.096367 21 22 23 24 25 21 C 0.000000 22 C 6.837794 0.000000 23 C 4.756569 8.826135 0.000000 24 C 7.934556 2.536670 9.768392 0.000000 25 C 2.091530 7.702325 5.217798 8.162965 0.000000 26 C 9.018371 3.022556 11.072186 1.401370 9.328375 27 C 8.100314 3.766767 9.714155 1.400860 7.980639 28 C 10.094701 4.404357 12.174967 2.421965 10.202544 29 C 9.281121 4.948095 10.948990 2.422034 8.982076 30 C 10.212500 5.203012 12.118538 2.791752 10.044366 31 C 11.474848 6.616759 13.395562 4.229693 11.163327 32 H 4.769755 4.230483 4.838646 5.697222 5.924841 33 H 3.245719 3.817276 6.102043 4.692543 3.888683 34 H 2.642745 4.444853 5.188092 5.972076 4.134696 35 H 6.321342 4.870029 5.694116 4.863487 6.510870 36 H 5.984529 5.798459 4.302517 6.375353 6.461750 37 H 6.875144 4.677806 5.930653 5.330810 7.535793 38 H 3.770869 5.622293 5.056982 5.623114 3.251002 39 H 4.680514 7.217181 3.372257 7.354254 4.238040 40 H 4.581423 8.524500 2.163060 9.986850 5.829512 41 H 5.641867 9.388825 2.141541 9.781195 5.300080 42 H 1.081185 6.861965 4.882274 8.273757 3.152447 43 H 7.557557 1.079923 9.796754 2.941685 8.488368 44 H 3.135873 8.551676 5.751248 8.775025 1.080506 45 H 9.162934 2.726927 11.317271 2.161999 9.694847 46 H 7.454979 4.031112 8.803352 2.146695 7.218933 47 H 10.969137 5.068154 13.169609 3.406309 11.139295 48 H 9.610316 5.890345 11.100759 3.406711 9.086274 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790976 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805511 6.152549 8.075690 7.531567 8.391764 33 H 5.792694 4.971690 6.892138 6.216003 7.073038 34 H 7.002923 6.439698 8.235309 7.760972 8.568222 35 H 6.183881 4.662457 7.124319 5.845813 6.978317 36 H 7.651097 6.349419 8.708750 7.584962 8.678823 37 H 6.461466 5.534609 7.555093 6.775352 7.690711 38 H 6.962012 5.267268 7.824808 6.357222 7.560736 39 H 8.745055 6.945567 9.631536 8.025175 9.310945 40 H 11.157766 10.230837 12.393535 11.562811 12.578042 41 H 11.162451 9.422368 12.094518 10.502161 11.793647 42 H 9.287812 8.600870 10.443758 9.836366 10.691866 43 H 2.916087 4.304254 4.246764 5.302426 5.276893 44 H 9.947149 8.448708 10.720504 9.341194 10.442396 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398667 3.329168 0.000000 34 H 9.946914 2.562141 1.782539 0.000000 35 H 8.226899 3.061649 4.269604 4.699685 0.000000 36 H 9.963394 2.502391 4.747983 4.521847 1.777480 37 H 9.003311 2.488096 4.909164 4.831489 1.774752 38 H 8.741212 4.038719 2.568015 3.507108 3.450678 39 H 10.467936 4.301056 4.513785 4.670731 3.444615 40 H 13.943083 4.520721 6.127513 4.696263 6.453740 41 H 12.943861 5.785751 6.577198 6.217361 5.484679 42 H 12.000911 4.678431 3.636451 2.534655 6.707188 43 H 6.618957 5.166569 4.632174 5.206693 5.932627 44 H 11.473247 6.864982 4.778306 5.186492 7.124820 45 H 4.587349 6.825808 5.997148 7.006921 6.639316 46 H 4.600700 5.592617 4.468153 5.939844 3.822053 47 H 2.674358 8.951056 7.786819 9.075367 8.139048 48 H 2.673183 8.067995 6.701685 8.300867 6.074186 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963811 4.801229 0.000000 39 H 3.095565 4.632684 2.389879 0.000000 40 H 4.975501 6.200930 5.988351 4.955792 0.000000 41 H 4.460490 6.230149 4.724753 2.501792 4.297665 42 H 6.205237 6.991489 4.582168 5.346245 4.212536 43 H 6.842710 5.654940 6.600621 8.272140 9.365411 44 H 7.148529 8.296894 3.768048 4.598901 6.604822 45 H 7.950844 6.661205 7.482066 9.248866 11.196739 46 H 5.533325 4.945274 4.346009 5.923686 9.468866 47 H 9.689035 8.460623 8.859063 10.691138 13.301377 48 H 7.840442 7.199071 6.449742 8.003801 11.902865 41 42 43 44 45 41 H 0.000000 42 H 6.127893 0.000000 43 H 10.431205 7.513210 0.000000 44 H 5.502914 4.168881 9.341029 0.000000 45 H 11.600608 9.310623 2.267043 10.392926 0.000000 46 H 8.400493 8.022870 4.774081 7.655386 4.295411 47 H 13.147651 11.271408 4.702728 11.667754 2.461252 48 H 10.446542 10.256059 6.322303 9.330895 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612363952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 4.78D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2631 2174. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000000826 -0.000003143 -0.000001946 2 9 0.000000559 -0.000002424 -0.000000155 3 9 -0.000000369 0.000001263 0.000000589 4 8 -0.000000296 0.000001394 0.000000605 5 7 -0.000000009 -0.000001142 0.000003214 6 7 -0.000000016 -0.000000229 -0.000001530 7 7 -0.000000432 0.000000377 0.000004110 8 7 -0.000000141 -0.000001300 0.000005305 9 7 -0.000000577 0.000002693 -0.000001066 10 6 -0.000000104 0.000000077 0.000000217 11 6 0.000000325 -0.000000504 -0.000001536 12 6 0.000000211 -0.000001457 0.000001443 13 6 -0.000000023 0.000000262 0.000000489 14 6 -0.000000047 0.000001123 -0.000002654 15 6 0.000000316 -0.000001060 -0.000001795 16 6 0.000000285 -0.000000831 0.000000079 17 6 -0.000000417 0.000001909 0.000000665 18 6 0.000000532 -0.000001077 -0.000001561 19 6 -0.000000021 -0.000000610 0.000000142 20 6 -0.000000489 0.000002253 0.000000689 21 6 0.000000195 -0.000001948 0.000003846 22 6 0.000000575 -0.000002748 -0.000002028 23 6 -0.000000163 0.000000984 0.000000722 24 6 0.000000155 -0.000000338 -0.000001571 25 6 -0.000000158 0.000000081 0.000005084 26 6 0.000000292 -0.000001101 -0.000002048 27 6 -0.000000119 0.000001329 -0.000001002 28 6 0.000000208 -0.000000338 -0.000001996 29 6 -0.000000390 0.000002139 -0.000001000 30 6 -0.000000290 0.000001198 -0.000001207 31 6 -0.000000210 0.000002191 -0.000001279 32 1 0.000000387 -0.000001467 -0.000001879 33 1 0.000000207 -0.000001440 0.000001613 34 1 0.000000443 -0.000002571 0.000001056 35 1 -0.000000284 0.000001975 -0.000002403 36 1 -0.000000186 0.000001481 -0.000002729 37 1 0.000000100 0.000000631 -0.000004032 38 1 -0.000000428 0.000001528 0.000001884 39 1 -0.000000679 0.000002921 0.000000801 40 1 0.000000338 -0.000001598 0.000000068 41 1 -0.000000759 0.000003482 0.000000994 42 1 0.000000435 -0.000003178 0.000003447 43 1 0.000000893 -0.000003765 -0.000002043 44 1 -0.000000630 0.000001055 0.000006237 45 1 0.000000644 -0.000002421 -0.000002377 46 1 -0.000000359 0.000001975 -0.000000780 47 1 0.000000320 -0.000001007 -0.000002172 48 1 -0.000000649 0.000003377 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000048 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 99 DE= 1.50D-11 DEPred=-1.67D-11 R=-8.99D-01 Trust test=-8.99D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00102 0.00271 0.00329 0.00467 0.00589 Eigenvalues --- 0.00895 0.00975 0.01330 0.01480 0.01511 Eigenvalues --- 0.01613 0.01848 0.01963 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02187 0.02192 0.02195 Eigenvalues --- 0.02204 0.02212 0.02218 0.02239 0.02247 Eigenvalues --- 0.02273 0.02282 0.02300 0.02312 0.02483 Eigenvalues --- 0.02505 0.02660 0.02790 0.02948 0.04097 Eigenvalues --- 0.04895 0.05211 0.05372 0.05637 0.05705 Eigenvalues --- 0.05744 0.05838 0.06721 0.07034 0.07209 Eigenvalues --- 0.07857 0.08465 0.08833 0.09257 0.12323 Eigenvalues --- 0.14303 0.15070 0.15287 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16007 0.16007 0.16016 Eigenvalues --- 0.16037 0.16049 0.16104 0.16317 0.17300 Eigenvalues --- 0.17717 0.20313 0.20509 0.21201 0.22058 Eigenvalues --- 0.22503 0.22766 0.23054 0.23729 0.24105 Eigenvalues --- 0.24240 0.24584 0.24925 0.25003 0.25154 Eigenvalues --- 0.25515 0.25972 0.26648 0.26944 0.27986 Eigenvalues --- 0.28594 0.29382 0.30323 0.31408 0.31915 Eigenvalues --- 0.32578 0.33830 0.34126 0.34221 0.34562 Eigenvalues --- 0.34574 0.34634 0.34972 0.35131 0.35293 Eigenvalues --- 0.35465 0.35484 0.35542 0.35627 0.35682 Eigenvalues --- 0.35704 0.35908 0.35943 0.36330 0.36708 Eigenvalues --- 0.37315 0.40199 0.41450 0.42224 0.42775 Eigenvalues --- 0.43053 0.43545 0.44468 0.46057 0.46205 Eigenvalues --- 0.46596 0.46847 0.47297 0.47535 0.47683 Eigenvalues --- 0.48156 0.49448 0.50158 0.51044 0.52315 Eigenvalues --- 0.52952 0.53400 0.55449 0.56541 0.60610 Eigenvalues --- 0.63720 0.66112 1.30467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.37772152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02044780D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 -0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 0.00000 0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 -0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 -0.00000 0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A84 3.14173 -0.00000 0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D3 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D5 -2.90019 -0.00000 0.00000 0.00000 0.00000 -2.90018 D6 -0.82132 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 1.30076 0.00000 0.00000 0.00000 0.00000 1.30076 D8 3.02896 -0.00000 0.00000 -0.00001 -0.00001 3.02895 D9 0.01402 -0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01987 -0.00000 0.00000 -0.00001 -0.00001 -1.01988 D11 1.05748 -0.00000 0.00000 -0.00001 -0.00001 1.05747 D12 3.12683 -0.00000 0.00000 -0.00001 -0.00001 3.12682 D13 1.96649 -0.00000 0.00000 -0.00002 -0.00002 1.96647 D14 -2.23935 -0.00000 0.00000 -0.00002 -0.00002 -2.23936 D15 -0.17000 -0.00000 0.00000 -0.00002 -0.00002 -0.17001 D16 -0.01983 0.00000 0.00000 -0.00000 -0.00000 -0.01983 D17 3.12895 -0.00000 0.00000 0.00000 0.00000 3.12895 D18 -3.01907 0.00000 0.00000 0.00001 0.00001 -3.01906 D19 0.12971 -0.00000 0.00000 0.00001 0.00001 0.12972 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14032 0.00000 0.00000 0.00000 0.00000 3.14033 D22 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D25 3.13231 0.00000 0.00000 -0.00000 -0.00000 3.13231 D26 0.01601 -0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13318 0.00000 0.00000 -0.00000 -0.00000 -3.13318 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 -0.92887 -0.00000 0.00000 -0.00000 -0.00000 -0.92888 D31 1.22447 -0.00000 0.00000 -0.00000 -0.00000 1.22447 D32 -3.00920 0.00000 0.00000 -0.00000 -0.00000 -3.00921 D33 -2.99496 -0.00000 0.00000 -0.00000 -0.00000 -2.99496 D34 -0.84161 -0.00000 0.00000 -0.00000 -0.00000 -0.84161 D35 1.20790 -0.00000 0.00000 -0.00000 -0.00000 1.20789 D36 1.16507 -0.00000 0.00000 -0.00000 -0.00000 1.16506 D37 -2.96477 -0.00000 0.00000 -0.00000 -0.00000 -2.96478 D38 -0.91526 0.00000 0.00000 -0.00000 -0.00000 -0.91527 D39 1.29053 0.00000 0.00000 -0.00000 -0.00000 1.29053 D40 -0.78989 -0.00000 0.00000 -0.00000 -0.00000 -0.78989 D41 -2.90117 -0.00000 0.00000 -0.00000 -0.00000 -2.90117 D42 -2.94490 0.00000 0.00000 -0.00000 -0.00000 -2.94490 D43 1.25786 0.00000 0.00000 -0.00000 -0.00000 1.25786 D44 -0.85341 0.00000 0.00000 -0.00000 -0.00000 -0.85342 D45 -0.83210 -0.00000 0.00000 -0.00000 -0.00000 -0.83210 D46 -2.91252 -0.00000 0.00000 -0.00000 -0.00000 -2.91253 D47 1.25939 -0.00000 0.00000 -0.00000 -0.00000 1.25938 D48 -3.04268 -0.00000 0.00000 -0.00000 -0.00000 -3.04268 D49 0.10015 -0.00000 0.00000 -0.00000 -0.00000 0.10015 D50 1.18218 0.00000 0.00000 -0.00000 -0.00000 1.18218 D51 -1.95817 0.00000 0.00000 -0.00000 -0.00000 -1.95817 D52 -0.93663 -0.00000 0.00000 -0.00000 -0.00000 -0.93663 D53 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20620 D54 1.10610 0.00000 0.00000 0.00000 0.00000 1.10610 D55 -0.99505 0.00000 0.00000 0.00000 0.00000 -0.99505 D56 -3.08737 0.00000 0.00000 0.00000 0.00000 -3.08737 D57 -1.06305 -0.00000 0.00000 0.00000 0.00000 -1.06305 D58 3.11899 -0.00000 0.00000 0.00000 0.00000 3.11899 D59 1.02667 -0.00000 0.00000 0.00000 0.00000 1.02667 D60 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D61 1.05316 -0.00000 0.00000 0.00000 0.00000 1.05316 D62 -1.03916 0.00000 0.00000 0.00000 0.00000 -1.03916 D63 1.86191 0.00000 0.00000 0.00001 0.00001 1.86192 D64 -1.28302 0.00000 0.00000 0.00000 0.00000 -1.28302 D65 -2.25663 0.00000 0.00000 0.00001 0.00001 -2.25662 D66 0.88162 -0.00000 0.00000 0.00000 0.00000 0.88163 D67 -0.17298 0.00000 0.00000 0.00001 0.00001 -0.17297 D68 2.96527 -0.00000 0.00000 0.00000 0.00000 2.96528 D69 0.00760 -0.00000 0.00000 -0.00000 -0.00000 0.00760 D70 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D71 -3.13517 -0.00000 0.00000 0.00000 0.00000 -3.13517 D72 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D74 0.00766 -0.00000 0.00000 0.00000 0.00000 0.00766 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 -0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 0.00000 0.00000 -0.00000 -0.00000 3.13596 D78 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95717 0.00000 0.00000 0.00006 0.00006 -2.95711 D90 0.18450 0.00000 0.00000 0.00006 0.00006 0.18456 D91 0.19258 0.00000 0.00000 0.00006 0.00006 0.19264 D92 -2.94894 0.00000 0.00000 0.00006 0.00006 -2.94888 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 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02107 0.00000 0.00000 0.00001 0.00001 0.02108 D103 0.00804 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12059 0.00000 0.00000 0.00001 0.00001 -3.12058 D105 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000246 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.396170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550562 2.613070 2 9 0 -3.555507 -0.924489 1.740376 3 9 0 -6.938736 -0.986768 -1.491331 4 8 0 -0.783483 0.306934 -1.221744 5 7 0 -2.203941 2.004667 0.784553 6 7 0 1.569243 -1.036892 0.238652 7 7 0 -1.994788 2.742638 -0.325226 8 7 0 -3.829921 3.466260 0.764794 9 7 0 8.696932 0.780181 -1.731239 10 6 0 -1.506684 -0.179443 -0.116629 11 6 0 -0.867546 -1.537789 0.291041 12 6 0 -1.387870 0.834097 1.047020 13 6 0 -2.976268 -0.397499 -0.489792 14 6 0 -0.783495 -2.491110 -0.903670 15 6 0 0.498765 -1.349438 0.899631 16 6 0 -3.934638 -0.764443 0.453133 17 6 0 -3.420280 -0.237474 -1.803047 18 6 0 2.669161 -0.932606 1.066610 19 6 0 -5.270055 -0.968567 0.152858 20 6 0 -4.752033 -0.433274 -2.158132 21 6 0 -3.306801 2.438557 1.412951 22 6 0 2.416284 -1.173653 2.389637 23 6 0 -5.651809 -0.795552 -1.168962 24 6 0 3.973953 -0.574159 0.479411 25 6 0 -2.993643 3.608026 -0.292562 26 6 0 5.158130 -0.666401 1.223087 27 6 0 4.034352 -0.132035 -0.848478 28 6 0 6.375399 -0.316925 0.660533 29 6 0 5.247172 0.218450 -1.422412 30 6 0 6.421054 0.127674 -0.666450 31 6 0 7.681723 0.489097 -1.256168 32 1 0 -1.519435 -1.969353 1.057736 33 1 0 -0.343561 1.144353 1.131949 34 1 0 -1.718979 0.407370 1.993648 35 1 0 -0.125215 -2.073262 -1.666057 36 1 0 -1.773570 -2.651017 -1.336572 37 1 0 -0.383522 -3.455332 -0.583050 38 1 0 -1.026597 1.241774 -1.341645 39 1 0 -2.695068 0.039479 -2.559112 40 1 0 -5.980301 -1.249135 0.920340 41 1 0 -5.093596 -0.310064 -3.178663 42 1 0 -3.674877 1.985491 2.323012 43 1 0 3.095590 -1.143316 3.228599 44 1 0 -3.115185 4.364803 -1.054144 45 1 0 5.135388 -1.024914 2.246365 46 1 0 3.117503 -0.064833 -1.422005 47 1 0 7.289596 -0.391506 1.238418 48 1 0 5.290845 0.562777 -2.449558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531223 4.239655 6.295513 0.000000 5 N 4.975510 3.364563 6.045380 2.987512 0.000000 6 N 2.561245 5.341430 8.682227 3.077977 4.877091 7 N 5.885789 4.488918 6.301658 2.864204 1.349057 8 N 7.045058 4.506190 5.880841 4.817516 2.186425 9 N 9.345236 12.848357 15.737019 9.505883 11.254226 10 C 3.802580 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114778 6.351363 2.387171 3.818181 12 C 3.569802 2.876112 6.369528 2.406341 1.450895 13 C 4.990130 2.363659 4.129343 2.416668 2.826809 14 C 3.953230 4.138759 6.363598 2.816064 5.007971 15 C 1.744557 4.162278 7.820784 2.981268 4.309047 16 C 5.225259 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261032 9.942720 4.323630 5.696864 19 C 6.536646 2.337056 2.342687 4.862691 4.317431 20 C 7.373750 4.107473 2.352159 4.144167 4.593008 21 C 5.820244 3.388088 5.775695 4.225230 1.341433 22 C 1.715280 6.012147 10.129819 5.047050 5.833052 23 C 7.480530 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642351 11.096885 5.128689 6.701480 25 C 7.009129 4.999222 6.173568 4.079877 2.086759 26 C 4.698480 8.732793 12.401809 6.498256 7.843915 27 C 4.972886 8.058295 11.025085 4.852170 6.793275 28 C 6.073749 10.007901 13.503532 7.428442 8.888771 29 C 6.290309 9.423200 12.245557 6.034641 7.973729 30 C 6.755955 10.316571 13.431545 7.228128 8.945337 31 C 8.189650 11.715495 14.696642 8.467235 10.207245 32 H 2.789401 2.388164 6.068940 3.304411 4.041783 33 H 3.266424 3.868707 7.410777 2.536665 2.078904 34 H 3.217479 2.282725 6.429196 3.350222 2.061178 35 H 4.400461 4.968941 6.901816 2.509196 5.191927 36 H 4.818617 3.952696 5.428869 3.121366 5.134178 37 H 3.891812 4.675999 7.063258 3.836997 5.915730 38 H 5.159591 4.537283 6.319984 0.973348 2.547325 39 H 6.418938 4.489454 4.494670 2.348243 3.909382 40 H 6.954114 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423575 42 H 5.677800 2.970135 5.834065 4.872680 2.128585 43 H 2.451421 6.819075 11.090083 6.079143 6.630851 44 H 7.964979 5.998320 6.591661 4.683079 3.127525 45 H 4.424148 8.706192 12.639474 6.988178 8.073476 46 H 4.904783 7.434294 10.098649 3.923775 6.121234 47 H 6.774657 10.869788 14.500044 8.468460 9.801780 48 H 7.116452 9.900780 12.364543 6.202454 8.289170 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050261 2.253771 0.000000 9 N 7.614865 10.960884 13.052480 0.000000 10 C 3.212907 2.969902 4.411971 10.375047 0.000000 11 C 2.488290 4.469062 5.834434 10.046982 1.555570 12 C 3.591459 2.427744 3.601604 10.460633 1.547727 13 C 4.647701 3.294062 4.151066 11.797954 1.531821 14 C 2.992495 5.403142 6.895994 10.063037 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514793 4.082705 4.243459 12.911773 2.561604 17 C 5.450041 3.618985 4.525401 12.160082 2.551318 18 C 1.380655 6.098939 7.853610 6.862624 4.405109 19 C 6.840178 4.972824 4.702781 14.201572 3.854647 20 C 6.787302 4.587849 4.959854 13.510343 3.842455 21 C 6.101928 2.198886 1.322852 12.519015 3.526181 22 C 2.315797 6.493488 7.948836 7.761805 4.760200 23 C 7.360925 5.157954 5.022125 14.445950 4.320771 24 C 2.460633 6.875642 8.792433 5.387739 5.527065 25 C 6.532793 1.321996 1.355529 12.113465 4.072704 26 C 3.739850 8.073602 9.903230 4.831538 6.815549 27 C 2.842073 6.699856 8.797566 4.832293 5.589358 28 C 4.878060 8.966196 10.884480 3.509093 7.921496 29 C 4.226367 7.747344 9.885634 3.508811 6.890425 30 C 5.071045 8.819347 10.875528 2.595989 7.952714 31 C 6.474993 9.978976 12.060917 1.158047 9.282904 32 H 3.328711 4.933701 5.913548 10.941319 2.140811 33 H 3.035560 2.721108 4.204850 9.490046 2.159684 34 H 3.997288 3.302533 3.914456 11.068196 2.200611 35 H 2.751939 5.337231 7.093673 9.272360 2.809935 36 H 4.032509 5.492110 6.787149 11.025438 2.769146 37 H 3.215173 6.409172 7.848745 10.085264 3.494352 38 H 3.798427 2.055017 4.152595 9.742272 1.936751 39 H 5.212524 3.575991 4.907044 11.446033 2.725052 40 H 7.583229 5.776678 5.184910 15.052248 4.715167 41 H 7.523281 5.202278 5.604315 13.909074 4.717950 42 H 6.401574 3.226319 2.155171 13.074837 3.916612 43 H 3.358696 7.324088 8.676475 7.724951 5.770661 44 H 7.265914 2.101911 2.150991 12.362608 4.910843 45 H 4.092486 8.464452 10.136196 5.635982 7.100400 46 H 2.469776 5.934673 8.094283 5.651522 4.806272 47 H 5.842815 9.923086 11.779233 3.488884 8.902564 48 H 4.861659 7.895887 10.097061 3.487790 7.224945 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840832 4.494067 17 C 3.548587 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425056 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854236 5.829410 20 C 4.723096 4.816308 2.436797 4.643022 6.144929 21 C 4.797913 2.527942 3.431165 6.002950 5.393954 22 C 3.914108 4.506137 6.162235 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161955 6.512713 24 C 4.940059 5.572657 7.019696 5.312337 3.585327 25 C 5.598240 3.473855 4.010415 6.515954 6.180185 26 C 6.159286 6.718080 8.317132 6.569290 4.720258 27 C 5.225252 5.824673 7.024807 5.364693 4.127751 28 C 7.354406 7.857643 9.422495 7.643532 5.971438 29 C 6.588633 7.106399 8.299044 6.631723 5.513395 30 C 7.537524 8.025853 9.413643 7.669409 6.301427 31 C 8.921442 9.363824 10.722227 8.981414 7.721564 32 H 1.095001 2.806555 2.643469 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189734 2.642438 34 H 2.721664 1.089878 2.897596 4.203661 3.033420 35 H 2.160560 4.172268 3.510026 1.090488 2.737888 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697345 4.010158 1.092017 2.722419 38 H 3.227527 2.449987 2.685905 3.766343 3.750257 39 H 3.735101 3.917190 2.133568 3.577496 4.908418 40 H 5.159418 5.044436 3.426072 5.645910 6.479876 41 H 5.604075 5.735670 3.423559 5.339431 6.999092 42 H 4.942015 2.860816 3.752141 6.229890 5.528748 43 H 4.948869 5.363847 7.158919 5.825762 3.494292 44 H 6.457709 4.456949 4.797636 7.243132 7.037786 45 H 6.334158 6.888196 8.583657 6.863354 4.839140 46 H 4.580911 5.215606 6.173632 4.623124 3.728001 47 H 8.291589 8.765680 10.410317 8.612298 6.866424 48 H 7.060385 7.543533 8.550319 6.972345 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402152 4.185290 6.869994 4.129248 4.805074 22 C 6.652196 7.247104 1.368375 8.007812 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745815 1.475049 9.258179 9.116980 25 C 4.534315 4.153487 7.384581 5.130853 4.785853 26 C 9.125835 9.106623 2.508050 10.487313 10.473696 27 C 8.099317 7.516240 2.484395 9.395448 8.888560 28 C 10.321828 10.101033 3.778910 11.674715 11.479466 29 C 9.422812 8.687778 3.763815 10.700587 10.047394 30 C 10.454171 9.913478 4.266661 11.770941 11.286171 31 C 11.808171 11.139185 5.704586 13.109488 12.500504 32 H 2.765964 3.846647 4.315004 3.985916 4.811552 33 H 4.123121 4.471000 3.659853 5.449165 5.722601 34 H 2.942019 4.210123 4.680888 4.229876 5.209931 35 H 4.551448 3.774432 4.071499 5.567601 4.933472 36 H 3.381186 2.958791 5.335361 4.156254 3.803234 37 H 4.574383 4.589652 4.290035 5.532067 5.540542 38 H 3.962680 2.851453 4.917952 5.012592 4.165490 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153590 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335575 4.693693 7.095115 3.997577 5.204935 43 H 7.567751 8.282184 2.213693 8.914860 9.544958 44 H 5.408563 4.672782 8.125196 5.877513 5.188410 45 H 9.249265 9.498276 2.735438 10.614104 10.840237 46 H 7.330641 6.551153 2.673433 8.581845 7.912473 47 H 11.257849 11.134436 4.655182 12.619678 12.511560 48 H 9.762000 8.771663 4.633878 10.984088 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756553 8.826138 0.000000 24 C 7.934565 2.536669 9.768390 0.000000 25 C 2.091530 7.702335 5.217799 8.162966 0.000000 26 C 9.018418 3.022559 11.072188 1.401369 9.328414 27 C 8.100279 3.766762 9.714149 1.400860 7.980590 28 C 10.094741 4.404358 12.174969 2.421965 10.202577 29 C 9.281089 4.948090 10.948983 2.422034 8.982028 30 C 10.212505 5.203009 12.118535 2.791751 10.044360 31 C 11.474852 6.616757 13.395559 4.229693 11.163319 32 H 4.769750 4.230483 4.838647 5.697222 5.924841 33 H 3.245723 3.817286 6.102043 4.692549 3.888683 34 H 2.642746 4.444867 5.188090 5.972084 4.134697 35 H 6.321336 4.870027 5.694110 4.863489 6.510868 36 H 5.984516 5.798458 4.302509 6.375355 6.461745 37 H 6.875137 4.677803 5.930647 5.330814 7.535791 38 H 3.770864 5.622293 5.056986 5.623109 3.250999 39 H 4.680500 7.217183 3.372257 7.354251 4.238034 40 H 4.581413 8.524505 2.163060 9.986851 5.829517 41 H 5.641849 9.388826 2.141541 9.781191 5.300076 42 H 1.081185 6.861988 4.882249 8.273770 3.152447 43 H 7.557578 1.079923 9.796758 2.941683 8.488379 44 H 3.135873 8.551683 5.751253 8.775022 1.080506 45 H 9.163010 2.726935 11.317274 2.161998 9.694918 46 H 7.454906 4.031105 8.803342 2.146696 7.218840 47 H 10.969199 5.068157 13.169613 3.406309 11.139352 48 H 9.610256 5.890339 11.100750 3.406711 9.086193 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805505 6.152555 8.075685 7.531573 8.391765 33 H 5.792731 4.971657 6.892168 6.215975 7.073040 34 H 7.002955 6.439678 8.235335 7.760955 8.568226 35 H 6.183861 4.662488 7.124305 5.845840 6.978322 36 H 7.651079 6.349446 8.708737 7.584987 8.678828 37 H 6.461437 5.534651 7.555072 6.775391 7.690719 38 H 6.962027 5.267236 7.824819 6.357193 7.560729 39 H 8.745056 6.945558 9.631537 8.025166 9.310941 40 H 11.157772 10.230831 12.393540 11.562805 12.578042 41 H 11.162449 9.422362 12.094516 10.502154 11.793643 42 H 9.287861 8.600842 10.443802 9.836341 10.691875 43 H 2.916093 4.304244 4.246767 5.302416 5.276888 44 H 9.947187 8.448653 10.720535 9.341140 10.442386 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398668 3.329166 0.000000 34 H 9.946918 2.562140 1.782539 0.000000 35 H 8.226905 3.061649 4.269609 4.699688 0.000000 36 H 9.963400 2.502391 4.747984 4.521844 1.777480 37 H 9.003321 2.488094 4.909167 4.831489 1.774752 38 H 8.741205 4.038719 2.568014 3.507107 3.450681 39 H 10.467932 4.301059 4.513786 4.670730 3.444614 40 H 13.943082 4.520721 6.127512 4.696261 6.453733 41 H 12.943856 5.785754 6.577198 6.217359 5.484675 42 H 12.000920 4.678423 3.636456 2.534656 6.707179 43 H 6.618952 5.166569 4.632184 5.206708 5.932625 44 H 11.473235 6.864983 4.778306 5.186492 7.124819 45 H 4.587350 6.825795 5.997209 7.006972 6.639279 46 H 4.600700 5.592630 4.468084 5.939800 3.822116 47 H 2.674357 8.951048 7.786865 9.075406 8.139023 48 H 2.673183 8.068005 6.701637 8.300835 6.074231 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801231 0.000000 39 H 3.095566 4.632685 2.389882 0.000000 40 H 4.975491 6.200921 5.988354 4.955792 0.000000 41 H 4.460486 6.230146 4.724756 2.501792 4.297665 42 H 6.205218 6.991479 4.582162 5.346226 4.212515 43 H 6.842709 5.654937 6.600622 8.272141 9.365418 44 H 7.148526 8.296893 3.768046 4.598898 6.604830 45 H 7.950808 6.661148 7.482095 9.248869 11.196748 46 H 5.533375 4.945352 4.345946 5.923671 9.468854 47 H 9.689011 8.460586 8.859085 10.691141 13.301386 48 H 7.840482 7.199131 6.449696 8.003789 11.902855 41 42 43 44 45 41 H 0.000000 42 H 6.127868 0.000000 43 H 10.431207 7.513237 0.000000 44 H 5.502914 4.168881 9.341038 0.000000 45 H 11.600606 9.310703 2.267065 10.392996 0.000000 46 H 8.400485 8.022806 4.774068 7.655286 4.295411 47 H 13.147649 11.271473 4.702736 11.667810 2.461254 48 H 10.446533 10.256008 6.322291 9.330805 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6613003316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2466 886. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3130. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000728 -0.000003206 -0.000001996 2 9 0.000000507 -0.000002429 -0.000000090 3 9 -0.000000314 0.000001281 0.000000615 4 8 -0.000000294 0.000001452 0.000000686 5 7 -0.000000116 -0.000001116 0.000003010 6 7 -0.000000017 -0.000000202 -0.000001434 7 7 -0.000000233 0.000000200 0.000003892 8 7 -0.000000043 -0.000001311 0.000005426 9 7 -0.000000604 0.000002724 -0.000001055 10 6 -0.000000024 0.000000041 0.000000260 11 6 0.000000192 -0.000000312 -0.000001544 12 6 0.000000325 -0.000001438 0.000001455 13 6 -0.000000165 0.000000363 0.000000365 14 6 -0.000000024 0.000000983 -0.000002753 15 6 0.000000473 -0.000001054 -0.000001784 16 6 0.000000229 -0.000000861 0.000000144 17 6 -0.000000465 0.000001921 0.000000636 18 6 0.000000354 -0.000001148 -0.000001717 19 6 0.000000022 -0.000000609 0.000000150 20 6 -0.000000498 0.000002252 0.000000736 21 6 0.000000188 -0.000001933 0.000003930 22 6 0.000000672 -0.000002760 -0.000001889 23 6 -0.000000197 0.000000977 0.000000599 24 6 0.000000199 -0.000000323 -0.000001551 25 6 -0.000000262 0.000000017 0.000005258 26 6 0.000000385 -0.000001106 -0.000002027 27 6 -0.000000206 0.000001351 -0.000001140 28 6 0.000000067 -0.000000366 -0.000001832 29 6 -0.000000363 0.000002074 -0.000000893 30 6 -0.000000183 0.000001295 -0.000001379 31 6 -0.000000205 0.000002125 -0.000001278 32 1 0.000000375 -0.000001439 -0.000001866 33 1 0.000000187 -0.000001426 0.000001614 34 1 0.000000437 -0.000002617 0.000001027 35 1 -0.000000264 0.000002004 -0.000002391 36 1 -0.000000127 0.000001466 -0.000002691 37 1 0.000000115 0.000000659 -0.000004041 38 1 -0.000000449 0.000001539 0.000001882 39 1 -0.000000635 0.000002918 0.000000840 40 1 0.000000340 -0.000001602 0.000000091 41 1 -0.000000768 0.000003486 0.000001002 42 1 0.000000386 -0.000003144 0.000003417 43 1 0.000000901 -0.000003727 -0.000002052 44 1 -0.000000616 0.000001047 0.000006226 45 1 0.000000641 -0.000002360 -0.000002393 46 1 -0.000000347 0.000001929 -0.000000761 47 1 0.000000357 -0.000000975 -0.000002154 48 1 -0.000000659 0.000003361 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001709 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 0.000000038 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= 5.91D-12 DEPred=-1.40D-11 R=-4.23D-01 Trust test=-4.23D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00105 0.00272 0.00342 0.00469 0.00582 Eigenvalues --- 0.00886 0.00974 0.01341 0.01493 0.01509 Eigenvalues --- 0.01608 0.01848 0.01960 0.02090 0.02111 Eigenvalues --- 0.02148 0.02154 0.02187 0.02193 0.02196 Eigenvalues --- 0.02204 0.02212 0.02218 0.02239 0.02247 Eigenvalues --- 0.02273 0.02282 0.02302 0.02312 0.02483 Eigenvalues --- 0.02505 0.02666 0.02786 0.02939 0.04096 Eigenvalues --- 0.04891 0.05187 0.05371 0.05637 0.05704 Eigenvalues --- 0.05743 0.05834 0.06727 0.07064 0.07194 Eigenvalues --- 0.07851 0.08472 0.08814 0.09254 0.12333 Eigenvalues --- 0.14295 0.14996 0.15211 0.15962 0.15995 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16015 Eigenvalues --- 0.16034 0.16048 0.16104 0.16323 0.17303 Eigenvalues --- 0.17722 0.20307 0.20482 0.20914 0.22057 Eigenvalues --- 0.22490 0.22763 0.23066 0.23737 0.24098 Eigenvalues --- 0.24242 0.24593 0.24925 0.25002 0.25161 Eigenvalues --- 0.25517 0.25974 0.26668 0.26969 0.27985 Eigenvalues --- 0.28594 0.29365 0.30327 0.31423 0.31887 Eigenvalues --- 0.32562 0.33816 0.34134 0.34215 0.34562 Eigenvalues --- 0.34574 0.34628 0.34974 0.35110 0.35287 Eigenvalues --- 0.35466 0.35483 0.35544 0.35629 0.35681 Eigenvalues --- 0.35705 0.35907 0.35943 0.36335 0.36696 Eigenvalues --- 0.37339 0.40205 0.41482 0.42230 0.42763 Eigenvalues --- 0.43012 0.43504 0.44472 0.46055 0.46203 Eigenvalues --- 0.46605 0.46869 0.47299 0.47531 0.47698 Eigenvalues --- 0.48160 0.49453 0.50272 0.51101 0.52298 Eigenvalues --- 0.52951 0.53377 0.55449 0.56552 0.60639 Eigenvalues --- 0.63678 0.66086 1.30477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.45683860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38766 0.61234 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 -0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 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 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 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 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 -0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92103 0.00000 -0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 -0.00000 0.00000 1.91103 A20 1.88193 0.00000 -0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 0.00000 -0.00000 0.00000 1.89919 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 -0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 -0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 -0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 -0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 -0.00000 -0.00000 0.00000 0.00000 2.06345 A44 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 A49 2.11465 -0.00000 -0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 -0.00000 0.00000 0.00000 2.09167 A54 1.92503 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.456482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550564 2.613067 2 9 0 -3.555509 -0.924501 1.740371 3 9 0 -6.938734 -0.986764 -1.491341 4 8 0 -0.783482 0.306942 -1.221738 5 7 0 -2.203945 2.004664 0.784565 6 7 0 1.569244 -1.036892 0.238650 7 7 0 -1.994791 2.742641 -0.325210 8 7 0 -3.829925 3.466257 0.764812 9 7 0 8.696934 0.780170 -1.731245 10 6 0 -1.506684 -0.179440 -0.116627 11 6 0 -0.867546 -1.537788 0.291037 12 6 0 -1.387873 0.834093 1.047027 13 6 0 -2.976267 -0.397496 -0.489793 14 6 0 -0.783494 -2.491104 -0.903678 15 6 0 0.498766 -1.349438 0.899628 16 6 0 -3.934638 -0.764447 0.453128 17 6 0 -3.420278 -0.237463 -1.803048 18 6 0 2.669162 -0.932606 1.066608 19 6 0 -5.270055 -0.968571 0.152850 20 6 0 -4.752031 -0.433263 -2.158136 21 6 0 -3.306805 2.438550 1.412964 22 6 0 2.416284 -1.173653 2.389635 23 6 0 -5.651807 -0.795548 -1.168969 24 6 0 3.973954 -0.574160 0.479409 25 6 0 -2.993646 3.608028 -0.292542 26 6 0 5.158125 -0.666358 1.223098 27 6 0 4.034359 -0.132081 -0.848495 28 6 0 6.375394 -0.316886 0.660544 29 6 0 5.247180 0.218400 -1.422431 30 6 0 6.421056 0.127668 -0.666455 31 6 0 7.681725 0.489088 -1.256173 32 1 0 -1.519434 -1.969355 1.057731 33 1 0 -0.343564 1.144350 1.131959 34 1 0 -1.718984 0.407361 1.993652 35 1 0 -0.125216 -2.073253 -1.666064 36 1 0 -1.773569 -2.651011 -1.336579 37 1 0 -0.383519 -3.455327 -0.583062 38 1 0 -1.026597 1.241783 -1.341635 39 1 0 -2.695065 0.039495 -2.559111 40 1 0 -5.980301 -1.249145 0.920329 41 1 0 -5.093593 -0.310046 -3.178666 42 1 0 -3.674882 1.985480 2.323023 43 1 0 3.095588 -1.143318 3.228598 44 1 0 -3.115188 4.364809 -1.054121 45 1 0 5.135380 -1.024833 2.246390 46 1 0 3.117515 -0.064912 -1.422033 47 1 0 7.289587 -0.391433 1.238441 48 1 0 5.290857 0.562692 -2.449588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531220 4.239656 6.295513 0.000000 5 N 4.975506 3.364565 6.045379 2.987512 0.000000 6 N 2.561245 5.341431 8.682227 3.077977 4.877094 7 N 5.885784 4.488919 6.301658 2.864203 1.349057 8 N 7.045053 4.506193 5.880843 4.817517 2.186425 9 N 9.345237 12.848361 15.737017 9.505884 11.254237 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387172 3.818180 12 C 3.569798 2.876113 6.369528 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416668 2.826808 14 C 3.953231 4.138756 6.363596 2.816066 5.007971 15 C 1.744557 4.162279 7.820784 2.981267 4.309047 16 C 5.225259 1.351425 3.585384 3.725968 3.282244 17 C 6.219611 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261034 9.942720 4.323628 5.696865 19 C 6.536647 2.337056 2.342687 4.862691 4.317432 20 C 7.373750 4.107473 2.352159 4.144168 4.593007 21 C 5.820240 3.388091 5.775696 4.225230 1.341433 22 C 1.715279 6.012148 10.129820 5.047047 5.833049 23 C 7.480531 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642354 11.096885 5.128688 6.701484 25 C 7.009124 4.999224 6.173568 4.079877 2.086759 26 C 4.698480 8.732790 12.401808 6.498248 7.843899 27 C 4.972888 8.058303 11.025085 4.852179 6.793306 28 C 6.073749 10.007900 13.503531 7.428435 8.888759 29 C 6.290311 9.423209 12.245556 6.034649 7.973759 30 C 6.755956 10.316575 13.431544 7.228129 8.945346 31 C 8.189652 11.715499 14.696641 8.467236 10.207255 32 H 2.789401 2.388162 6.068942 3.304412 4.041782 33 H 3.266418 3.868707 7.410777 2.536666 2.078904 34 H 3.217476 2.282725 6.429195 3.350222 2.061178 35 H 4.400463 4.968937 6.901813 2.509197 5.191927 36 H 4.818618 3.952691 5.428867 3.121370 5.134178 37 H 3.891815 4.675996 7.063258 3.836998 5.915730 38 H 5.159587 4.537283 6.319983 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348243 3.909381 40 H 6.954115 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423574 42 H 5.677797 2.970138 5.834066 4.872680 2.128586 43 H 2.451421 6.819076 11.090083 6.079139 6.630848 44 H 7.964973 5.998322 6.591661 4.683079 3.127525 45 H 4.424147 8.706186 12.639474 6.988166 8.073442 46 H 4.904786 7.434308 10.098651 3.923795 6.121287 47 H 6.774656 10.869783 14.500042 8.468450 9.801756 48 H 7.116454 9.900792 12.364543 6.202468 8.289214 6 7 8 9 10 6 N 0.000000 7 N 5.225433 0.000000 8 N 7.050264 2.253771 0.000000 9 N 7.614865 10.960895 13.052492 0.000000 10 C 3.212908 2.969901 4.411971 10.375050 0.000000 11 C 2.488290 4.469062 5.834434 10.046981 1.555570 12 C 3.591462 2.427744 3.601604 10.460642 1.547727 13 C 4.647702 3.294062 4.151067 11.797954 1.531821 14 C 2.992495 5.403143 6.895995 10.063033 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534462 16 C 5.514793 4.082705 4.243462 12.911775 2.561604 17 C 5.450041 3.618983 4.525401 12.160081 2.551318 18 C 1.380655 6.098938 7.853610 6.862625 4.405110 19 C 6.840178 4.972825 4.702783 14.201573 3.854647 20 C 6.787302 4.587848 4.959855 13.510341 3.842455 21 C 6.101931 2.198886 1.322852 12.519027 3.526182 22 C 2.315797 6.493483 7.948832 7.761807 4.760198 23 C 7.360926 5.157953 5.022126 14.445948 4.320771 24 C 2.460633 6.875645 8.792437 5.387740 5.527065 25 C 6.532795 1.321996 1.355529 12.113477 4.072704 26 C 3.739853 8.073583 9.903210 4.831538 6.815544 27 C 2.842069 6.699888 8.797599 4.832293 5.589368 28 C 4.878061 8.966182 10.884465 3.509093 7.921492 29 C 4.226365 7.747375 9.885668 3.508811 6.890433 30 C 5.071045 8.819355 10.875537 2.595989 7.952716 31 C 6.474993 9.978986 12.060928 1.158047 9.282906 32 H 3.328710 4.933700 5.913547 10.941319 2.140811 33 H 3.035565 2.721108 4.204850 9.490057 2.159684 34 H 3.997292 3.302533 3.914456 11.068206 2.200611 35 H 2.751940 5.337231 7.093673 9.272356 2.809935 36 H 4.032509 5.492111 6.787150 11.025434 2.769146 37 H 3.215171 6.409173 7.848745 10.085256 3.494352 38 H 3.798428 2.055017 4.152595 9.742276 1.936750 39 H 5.212524 3.575989 4.907043 11.446030 2.725052 40 H 7.583230 5.776678 5.184913 15.052249 4.715167 41 H 7.523281 5.202277 5.604315 13.909070 4.717950 42 H 6.401578 3.226319 2.155171 13.074850 3.916612 43 H 3.358696 7.324083 8.676472 7.724955 5.770659 44 H 7.265916 2.101911 2.150991 12.362620 4.910843 45 H 4.092492 8.464415 10.136155 5.635981 7.100391 46 H 2.469769 5.934732 8.094341 5.651521 4.806289 47 H 5.842818 9.923059 11.779203 3.488884 8.902557 48 H 4.861655 7.895937 10.097114 3.487790 7.224958 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494068 17 C 3.548588 3.660851 1.395490 3.583349 4.888747 18 C 3.670975 4.425058 5.880442 4.269869 2.216360 19 C 4.441305 4.372698 2.449608 4.854233 5.829411 20 C 4.723097 4.816308 2.436798 4.643022 6.144930 21 C 4.797913 2.527942 3.431166 6.002950 5.393954 22 C 3.914108 4.506134 6.162234 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161953 6.512714 24 C 4.940059 5.572661 7.019696 5.312336 3.585327 25 C 5.598240 3.473855 4.010416 6.515955 6.180185 26 C 6.159289 6.718068 8.317128 6.569301 4.720261 27 C 5.225248 5.824697 7.024813 5.364676 4.127749 28 C 7.354408 7.857636 9.422492 7.643540 5.971439 29 C 6.588629 7.106421 8.299049 6.631708 5.513393 30 C 7.537523 8.025860 9.413644 7.669406 6.301427 31 C 8.921441 9.363833 10.722228 8.981410 7.721564 32 H 1.095001 2.806554 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897596 4.203661 3.033422 35 H 2.160560 4.172269 3.510024 1.090488 2.737889 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722419 38 H 3.227527 2.449988 2.685905 3.766344 3.750256 39 H 3.735103 3.917189 2.133568 3.577498 4.908418 40 H 5.159418 5.044436 3.426072 5.645907 6.479877 41 H 5.604076 5.735669 3.423559 5.339432 6.999093 42 H 4.942015 2.860816 3.752142 6.229889 5.528749 43 H 4.948869 5.363845 7.158919 5.825763 3.494291 44 H 6.457709 4.456949 4.797637 7.243133 7.037786 45 H 6.334165 6.888171 8.583651 6.863377 4.839145 46 H 4.580904 5.215648 6.173643 4.623091 3.727997 47 H 8.291593 8.765663 10.410312 8.612313 6.866427 48 H 7.060380 7.543567 8.550327 6.972320 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767527 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402153 4.185290 6.869995 4.129250 4.805074 22 C 6.652196 7.247102 1.368375 8.007813 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745814 1.475049 9.258180 9.116979 25 C 4.534317 4.153486 7.384581 5.130854 4.785853 26 C 9.125832 9.106619 2.508050 10.487311 10.473694 27 C 8.099322 7.516242 2.484396 9.395452 8.888561 28 C 10.321826 10.101029 3.778910 11.674713 11.479464 29 C 9.422817 8.687779 3.763815 10.700590 10.047394 30 C 10.454173 9.913477 4.266661 11.770942 11.286170 31 C 11.808173 11.139184 5.704587 13.109489 12.500502 32 H 2.765964 3.846649 4.315004 3.985917 4.811555 33 H 4.123121 4.471000 3.659854 5.449165 5.722601 34 H 2.942018 4.210123 4.680891 4.229876 5.209930 35 H 4.551445 3.774431 4.071500 5.567597 4.933469 36 H 3.381183 2.958793 5.335361 4.156250 3.803235 37 H 4.574382 4.589653 4.290035 5.532066 5.540543 38 H 3.962680 2.851452 4.917950 5.012592 4.165490 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335577 4.693693 7.095117 3.997579 5.204935 43 H 7.567751 8.282183 2.213694 8.914861 9.544957 44 H 5.408564 4.672781 8.125195 5.877514 5.188410 45 H 9.249260 9.498273 2.735438 10.614101 10.840235 46 H 7.330651 6.551159 2.673434 8.581852 7.912476 47 H 11.257845 11.134432 4.655182 12.619675 12.511556 48 H 9.762008 8.771666 4.633879 10.984093 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837810 0.000000 23 C 4.756554 8.826139 0.000000 24 C 7.934570 2.536669 9.768390 0.000000 25 C 2.091530 7.702330 5.217799 8.162968 0.000000 26 C 9.018401 3.022557 11.072187 1.401369 9.328393 27 C 8.100310 3.766765 9.714150 1.400860 7.980624 28 C 10.094729 4.404357 12.174967 2.421965 10.202561 29 C 9.281120 4.948093 10.948984 2.422034 8.982062 30 C 10.212514 5.203011 12.118535 2.791751 10.044369 31 C 11.474863 6.616758 13.395558 4.229693 11.163329 32 H 4.769749 4.230483 4.838649 5.697222 5.924840 33 H 3.245723 3.817283 6.102043 4.692554 3.888682 34 H 2.642746 4.444867 5.188089 5.972090 4.134697 35 H 6.321336 4.870029 5.694107 4.863489 6.510868 36 H 5.984516 5.798458 4.302507 6.375354 6.461746 37 H 6.875137 4.677805 5.930647 5.330811 7.535791 38 H 3.770864 5.622289 5.056985 5.623110 3.250999 39 H 4.680499 7.217181 3.372257 7.354250 4.238032 40 H 4.581415 8.524506 2.163060 9.986852 5.829519 41 H 5.641849 9.388825 2.141541 9.781190 5.300075 42 H 1.081185 6.861987 4.882249 8.273775 3.152447 43 H 7.557576 1.079923 9.796758 2.941685 8.488374 44 H 3.135873 8.551678 5.751254 8.775025 1.080506 45 H 9.162975 2.726931 11.317273 2.161999 9.694877 46 H 7.454959 4.031110 8.803345 2.146696 7.218900 47 H 10.969174 5.068155 13.169610 3.406309 11.139321 48 H 9.610303 5.890343 11.100752 3.406712 9.086248 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805508 6.152552 8.075687 7.531569 8.391764 33 H 5.792716 4.971688 6.892158 6.216004 7.073049 34 H 7.002946 6.439701 8.235330 7.760977 8.568235 35 H 6.183874 4.662470 7.124314 5.845824 6.978319 36 H 7.651090 6.349430 8.708745 7.584972 8.678825 37 H 6.461454 5.534625 7.555083 6.775366 7.690712 38 H 6.962015 5.267255 7.824810 6.357210 7.560732 39 H 8.745052 6.945560 9.631533 8.025167 9.310939 40 H 11.157771 10.230835 12.393539 11.562809 12.578043 41 H 11.162446 9.422361 12.094513 10.502152 11.793640 42 H 9.287847 8.600871 10.443791 9.836370 10.691885 43 H 2.916089 4.304251 4.246766 5.302423 5.276891 44 H 9.947165 8.448688 10.720518 9.341175 10.442395 45 H 1.084503 3.404051 2.133948 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398679 3.329164 0.000000 34 H 9.946927 2.562137 1.782539 0.000000 35 H 8.226902 3.061649 4.269611 4.699688 0.000000 36 H 9.963396 2.502391 4.747985 4.521843 1.777480 37 H 9.003313 2.488095 4.909167 4.831489 1.774752 38 H 8.741209 4.038719 2.568014 3.507107 3.450682 39 H 10.467930 4.301062 4.513786 4.670729 3.444614 40 H 13.943083 4.520721 6.127512 4.696261 6.453729 41 H 12.943853 5.785756 6.577198 6.217358 5.484673 42 H 12.000931 4.678422 3.636456 2.534656 6.707179 43 H 6.618955 5.166569 4.632180 5.206707 5.932627 44 H 11.473246 6.864982 4.778306 5.186492 7.124820 45 H 4.587350 6.825803 5.997177 7.006950 6.639303 46 H 4.600700 5.592623 4.468138 5.939837 3.822079 47 H 2.674358 8.951052 7.786845 9.075393 8.139039 48 H 2.673183 8.067999 6.701679 8.300865 6.074204 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963816 4.801232 0.000000 39 H 3.095571 4.632688 2.389880 0.000000 40 H 4.975486 6.200919 5.988354 4.955792 0.000000 41 H 4.460489 6.230148 4.724755 2.501792 4.297665 42 H 6.205217 6.991479 4.582163 5.346225 4.212517 43 H 6.842709 5.654938 6.600618 8.272139 9.365419 44 H 7.148528 8.296894 3.768046 4.598896 6.604832 45 H 7.950830 6.661182 7.482074 9.248865 11.196746 46 H 5.533345 4.945304 4.345984 5.923676 9.468861 47 H 9.689025 8.460607 8.859069 10.691135 13.301383 48 H 7.840458 7.199093 6.449725 8.003791 11.902861 41 42 43 44 45 41 H 0.000000 42 H 6.127867 0.000000 43 H 10.431206 7.513236 0.000000 44 H 5.502913 4.168881 9.341033 0.000000 45 H 11.600605 9.310670 2.267051 10.392954 0.000000 46 H 8.400484 8.022855 4.774077 7.655349 4.295411 47 H 13.147646 11.271451 4.702731 11.667777 2.461252 48 H 10.446531 10.256052 6.322299 9.330863 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611663593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 73. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1447 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1543 404. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000737 -0.000003156 -0.000001970 2 9 0.000000482 -0.000002412 -0.000000141 3 9 -0.000000275 0.000001283 0.000000633 4 8 -0.000000341 0.000001399 0.000000671 5 7 0.000000119 -0.000001223 0.000003029 6 7 0.000000232 -0.000000192 -0.000001543 7 7 -0.000000292 0.000000219 0.000003909 8 7 -0.000000045 -0.000001204 0.000005216 9 7 -0.000000356 0.000002797 -0.000001166 10 6 0.000000048 0.000000002 0.000000273 11 6 0.000000179 -0.000000466 -0.000001549 12 6 0.000000219 -0.000001378 0.000001477 13 6 -0.000000095 0.000000377 0.000000393 14 6 -0.000000043 0.000001011 -0.000002741 15 6 0.000000221 -0.000001091 -0.000001656 16 6 0.000000140 -0.000000891 0.000000208 17 6 -0.000000489 0.000001931 0.000000595 18 6 0.000000390 -0.000001116 -0.000001648 19 6 0.000000106 -0.000000598 0.000000209 20 6 -0.000000503 0.000002258 0.000000783 21 6 0.000000116 -0.000001926 0.000003932 22 6 0.000000709 -0.000002759 -0.000002009 23 6 -0.000000237 0.000000978 0.000000528 24 6 0.000000057 -0.000000317 -0.000001619 25 6 -0.000000403 0.000000099 0.000005376 26 6 0.000000376 -0.000001161 -0.000002000 27 6 -0.000000180 0.000001351 -0.000001055 28 6 0.000000268 -0.000000307 -0.000002084 29 6 -0.000000230 0.000002140 -0.000000801 30 6 0.000000005 0.000001325 -0.000001402 31 6 -0.000000813 0.000001951 -0.000000999 32 1 0.000000414 -0.000001418 -0.000001941 33 1 0.000000191 -0.000001426 0.000001596 34 1 0.000000450 -0.000002608 0.000001035 35 1 -0.000000249 0.000002018 -0.000002408 36 1 -0.000000132 0.000001474 -0.000002692 37 1 0.000000117 0.000000667 -0.000004021 38 1 -0.000000433 0.000001558 0.000001883 39 1 -0.000000622 0.000002895 0.000000827 40 1 0.000000328 -0.000001593 0.000000071 41 1 -0.000000767 0.000003475 0.000001005 42 1 0.000000410 -0.000003165 0.000003478 43 1 0.000000888 -0.000003733 -0.000002068 44 1 -0.000000584 0.000001003 0.000006230 45 1 0.000000633 -0.000002430 -0.000002423 46 1 -0.000000363 0.000001991 -0.000000729 47 1 0.000000297 -0.000001035 -0.000002205 48 1 -0.000000683 0.000003404 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 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 0.000000370 RMS 0.000000066 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=-1.46D-11 R= 3.12D-02 Trust test= 3.12D-02 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 0 Eigenvalues --- 0.00152 0.00254 0.00356 0.00491 0.00577 Eigenvalues --- 0.00907 0.00977 0.01319 0.01479 0.01508 Eigenvalues --- 0.01620 0.01848 0.01961 0.02090 0.02111 Eigenvalues --- 0.02148 0.02156 0.02187 0.02191 0.02196 Eigenvalues --- 0.02205 0.02212 0.02218 0.02239 0.02246 Eigenvalues --- 0.02273 0.02283 0.02303 0.02314 0.02479 Eigenvalues --- 0.02505 0.02707 0.02787 0.02944 0.04094 Eigenvalues --- 0.04891 0.05187 0.05373 0.05636 0.05700 Eigenvalues --- 0.05738 0.05850 0.06697 0.06943 0.07151 Eigenvalues --- 0.07836 0.08440 0.08799 0.09250 0.12357 Eigenvalues --- 0.14210 0.14967 0.15221 0.15962 0.15995 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16014 Eigenvalues --- 0.16036 0.16050 0.16108 0.16313 0.17315 Eigenvalues --- 0.17697 0.20268 0.20557 0.20941 0.22054 Eigenvalues --- 0.22478 0.22762 0.23071 0.23748 0.24094 Eigenvalues --- 0.24231 0.24567 0.24924 0.25001 0.25170 Eigenvalues --- 0.25474 0.25974 0.26684 0.26934 0.27960 Eigenvalues --- 0.28548 0.29358 0.30297 0.31387 0.31879 Eigenvalues --- 0.32548 0.33815 0.34110 0.34168 0.34558 Eigenvalues --- 0.34574 0.34619 0.34972 0.35120 0.35249 Eigenvalues --- 0.35463 0.35484 0.35537 0.35626 0.35673 Eigenvalues --- 0.35702 0.35901 0.35945 0.36328 0.36680 Eigenvalues --- 0.37268 0.40169 0.41291 0.42230 0.42700 Eigenvalues --- 0.43008 0.43484 0.44462 0.46058 0.46194 Eigenvalues --- 0.46552 0.46844 0.47316 0.47534 0.47678 Eigenvalues --- 0.48156 0.49445 0.50104 0.50992 0.52312 Eigenvalues --- 0.52953 0.53312 0.55423 0.56541 0.60572 Eigenvalues --- 0.63515 0.65952 1.30462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-9.93264459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34502 0.65498 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 -0.00000 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0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.648522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550565 2.613069 2 9 0 -3.555508 -0.924493 1.740375 3 9 0 -6.938736 -0.986767 -1.491333 4 8 0 -0.783483 0.306935 -1.221744 5 7 0 -2.203941 2.004666 0.784555 6 7 0 1.569243 -1.036892 0.238652 7 7 0 -1.994789 2.742637 -0.325224 8 7 0 -3.829916 3.466264 0.764801 9 7 0 8.696931 0.780181 -1.731240 10 6 0 -1.506684 -0.179443 -0.116630 11 6 0 -0.867547 -1.537790 0.291039 12 6 0 -1.387870 0.834095 1.047021 13 6 0 -2.976268 -0.397499 -0.489793 14 6 0 -0.783495 -2.491110 -0.903673 15 6 0 0.498765 -1.349439 0.899630 16 6 0 -3.934638 -0.764444 0.453132 17 6 0 -3.420280 -0.237472 -1.803047 18 6 0 2.669161 -0.932607 1.066609 19 6 0 -5.270055 -0.968568 0.152856 20 6 0 -4.752033 -0.433271 -2.158133 21 6 0 -3.306797 2.438558 1.412956 22 6 0 2.416283 -1.173655 2.389636 23 6 0 -5.651809 -0.795551 -1.168964 24 6 0 3.973953 -0.574159 0.479411 25 6 0 -2.993641 3.608027 -0.292556 26 6 0 5.158128 -0.666388 1.223090 27 6 0 4.034353 -0.132047 -0.848482 28 6 0 6.375396 -0.316913 0.660537 29 6 0 5.247173 0.218437 -1.422417 30 6 0 6.421054 0.127674 -0.666451 31 6 0 7.681722 0.489097 -1.256168 32 1 0 -1.519435 -1.969354 1.057734 33 1 0 -0.343561 1.144350 1.131951 34 1 0 -1.718981 0.407367 1.993648 35 1 0 -0.125216 -2.073261 -1.666059 36 1 0 -1.773570 -2.651017 -1.336574 37 1 0 -0.383521 -3.455332 -0.583053 38 1 0 -1.026598 1.241775 -1.341644 39 1 0 -2.695068 0.039482 -2.559113 40 1 0 -5.980301 -1.249138 0.920338 41 1 0 -5.093597 -0.310059 -3.178664 42 1 0 -3.674873 1.985493 2.323018 43 1 0 3.095588 -1.143318 3.228599 44 1 0 -3.115183 4.364806 -1.054138 45 1 0 5.135385 -1.024890 2.246372 46 1 0 3.117506 -0.064855 -1.422013 47 1 0 7.289592 -0.391484 1.238425 48 1 0 5.290847 0.562754 -2.449565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531223 4.239656 6.295513 0.000000 5 N 4.975510 3.364564 6.045380 2.987512 0.000000 6 N 2.561245 5.341430 8.682227 3.077977 4.877090 7 N 5.885788 4.488918 6.301657 2.864202 1.349057 8 N 7.045056 4.506194 5.880849 4.817518 2.186425 9 N 9.345236 12.848357 15.737018 9.505882 11.254226 10 C 3.802580 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569802 2.876112 6.369528 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953230 4.138759 6.363598 2.816065 5.007971 15 C 1.744557 4.162278 7.820784 2.981268 4.309047 16 C 5.225258 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261032 9.942720 4.323629 5.696863 19 C 6.536646 2.337056 2.342687 4.862691 4.317432 20 C 7.373750 4.107473 2.352159 4.144167 4.593008 21 C 5.820243 3.388093 5.775701 4.225231 1.341433 22 C 1.715280 6.012147 10.129819 5.047050 5.833051 23 C 7.480530 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642351 11.096885 5.128688 6.701479 25 C 7.009128 4.999224 6.173571 4.079878 2.086759 26 C 4.698481 8.732791 12.401808 6.498254 7.843908 27 C 4.972887 8.058296 11.025085 4.852172 6.793281 28 C 6.073749 10.007900 13.503532 7.428440 8.888765 29 C 6.290309 9.423202 12.245557 6.034643 7.973735 30 C 6.755955 10.316571 13.431545 7.228128 8.945337 31 C 8.189651 11.715495 14.696642 8.467234 10.207244 32 H 2.789400 2.388163 6.068941 3.304412 4.041782 33 H 3.266423 3.868707 7.410777 2.536666 2.078904 34 H 3.217479 2.282724 6.429195 3.350222 2.061178 35 H 4.400461 4.968940 6.901816 2.509196 5.191926 36 H 4.818616 3.952695 5.428869 3.121368 5.134178 37 H 3.891812 4.675999 7.063259 3.836997 5.915729 38 H 5.159591 4.537283 6.319983 0.973348 2.547324 39 H 6.418938 4.489454 4.494670 2.348243 3.909381 40 H 6.954114 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423575 42 H 5.677799 2.970141 5.834072 4.872682 2.128586 43 H 2.451421 6.819074 11.090083 6.079143 6.630849 44 H 7.964978 5.998322 6.591664 4.683080 3.127525 45 H 4.424148 8.706189 12.639474 6.988175 8.073465 46 H 4.904784 7.434297 10.098650 3.923779 6.121246 47 H 6.774657 10.869786 14.500044 8.468457 9.801770 48 H 7.116452 9.900782 12.364543 6.202457 8.289179 6 7 8 9 10 6 N 0.000000 7 N 5.225430 0.000000 8 N 7.050260 2.253771 0.000000 9 N 7.614865 10.960884 13.052477 0.000000 10 C 3.212907 2.969900 4.411973 10.375047 0.000000 11 C 2.488290 4.469061 5.834435 10.046981 1.555570 12 C 3.591458 2.427744 3.601604 10.460633 1.547727 13 C 4.647701 3.294061 4.151070 11.797953 1.531821 14 C 2.992496 5.403141 6.895998 10.063036 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534462 16 C 5.514792 4.082704 4.243465 12.911773 2.561604 17 C 5.450041 3.618983 4.525407 12.160082 2.551318 18 C 1.380655 6.098938 7.853607 6.862625 4.405109 19 C 6.840178 4.972824 4.702788 14.201572 3.854647 20 C 6.787302 4.587848 4.959861 13.510342 3.842455 21 C 6.101927 2.198886 1.322852 12.519012 3.526183 22 C 2.315797 6.493486 7.948833 7.761806 4.760199 23 C 7.360926 5.157953 5.022132 14.445949 4.320771 24 C 2.460633 6.875641 8.792430 5.387739 5.527064 25 C 6.532792 1.321996 1.355529 12.113463 4.072705 26 C 3.739851 8.073595 9.903220 4.831538 6.815547 27 C 2.842072 6.699863 8.797571 4.832293 5.589360 28 C 4.878060 8.966190 10.884471 3.509093 7.921494 29 C 4.226366 7.747350 9.885639 3.508811 6.890426 30 C 5.071045 8.819346 10.875525 2.595989 7.952713 31 C 6.474993 9.978976 12.060914 1.158047 9.282903 32 H 3.328711 4.933700 5.913550 10.941319 2.140811 33 H 3.035560 2.721109 4.204849 9.490046 2.159684 34 H 3.997288 3.302533 3.914456 11.068197 2.200610 35 H 2.751940 5.337229 7.093675 9.272360 2.809935 36 H 4.032509 5.492110 6.787154 11.025437 2.769146 37 H 3.215173 6.409171 7.848748 10.085262 3.494352 38 H 3.798427 2.055016 4.152596 9.742272 1.936750 39 H 5.212525 3.575989 4.907048 11.446032 2.725052 40 H 7.583229 5.776677 5.184917 15.052247 4.715167 41 H 7.523281 5.202277 5.604322 13.909073 4.717950 42 H 6.401574 3.226319 2.155171 13.074835 3.916615 43 H 3.358696 7.324086 8.676471 7.724952 5.770660 44 H 7.265913 2.101911 2.150991 12.362606 4.910844 45 H 4.092488 8.464440 10.136180 5.635981 7.100397 46 H 2.469773 5.934687 8.094296 5.651521 4.806275 47 H 5.842816 9.923076 11.779219 3.488884 8.902562 48 H 4.861658 7.895898 10.097071 3.487789 7.224948 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059862 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840832 4.494067 17 C 3.548588 3.660852 1.395490 3.583350 4.888748 18 C 3.670975 4.425055 5.880442 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854236 5.829410 20 C 4.723097 4.816308 2.436798 4.643023 6.144930 21 C 4.797914 2.527942 3.431169 6.002953 5.393953 22 C 3.914108 4.506136 6.162235 4.777044 2.434727 23 C 5.056847 5.074201 2.788950 5.161955 6.512714 24 C 4.940059 5.572657 7.019696 5.312338 3.585327 25 C 5.598240 3.473855 4.010417 6.515956 6.180185 26 C 6.159287 6.718075 8.317131 6.569293 4.720259 27 C 5.225251 5.824677 7.024808 5.364689 4.127750 28 C 7.354406 7.857639 9.422493 7.643534 5.971438 29 C 6.588632 7.106403 8.299045 6.631720 5.513394 30 C 7.537523 8.025853 9.413643 7.669409 6.301427 31 C 8.921441 9.363824 10.722226 8.981413 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721663 1.089878 2.897595 4.203661 3.033420 35 H 2.160560 4.172268 3.510026 1.090488 2.737888 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449987 2.685905 3.766344 3.750257 39 H 3.735102 3.917189 2.133568 3.577497 4.908418 40 H 5.159418 5.044436 3.426072 5.645910 6.479876 41 H 5.604075 5.735670 3.423559 5.339432 6.999093 42 H 4.942017 2.860816 3.752146 6.229893 5.528748 43 H 4.948869 5.363846 7.158919 5.825762 3.494292 44 H 6.457709 4.456949 4.797638 7.243133 7.037786 45 H 6.334160 6.888188 8.583655 6.863361 4.839142 46 H 4.580909 5.215616 6.173635 4.623116 3.728000 47 H 8.291590 8.765673 10.410315 8.612302 6.866425 48 H 7.060383 7.543540 8.550321 6.972339 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402156 4.185294 6.869991 4.129254 4.805079 22 C 6.652195 7.247104 1.368375 8.007812 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745815 1.475049 9.258179 9.116979 25 C 4.534317 4.153489 7.384579 5.130856 4.785856 26 C 9.125833 9.106622 2.508050 10.487312 10.473696 27 C 8.099318 7.516240 2.484395 9.395449 8.888561 28 C 10.321827 10.101032 3.778910 11.674714 11.479466 29 C 9.422813 8.687778 3.763815 10.700587 10.047394 30 C 10.454171 9.913478 4.266661 11.770941 11.286171 31 C 11.808170 11.139185 5.704587 13.109488 12.500503 32 H 2.765964 3.846648 4.315004 3.985916 4.811553 33 H 4.123121 4.471001 3.659851 5.449165 5.722602 34 H 2.942018 4.210122 4.680888 4.229875 5.209929 35 H 4.551447 3.774432 4.071500 5.567600 4.933472 36 H 3.381186 2.958793 5.335361 4.156254 3.803236 37 H 4.574384 4.589653 4.290035 5.532068 5.540544 38 H 3.962680 2.851453 4.917951 5.012592 4.165490 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335581 4.693698 7.095113 3.997585 5.204941 43 H 7.567750 8.282184 2.213693 8.914860 9.544958 44 H 5.408565 4.672784 8.125194 5.877515 5.188413 45 H 9.249263 9.498276 2.735438 10.614103 10.840236 46 H 7.330643 6.551155 2.673433 8.581846 7.912474 47 H 11.257847 11.134435 4.655182 12.619676 12.511559 48 H 9.762002 8.771664 4.633878 10.984088 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837810 0.000000 23 C 4.756559 8.826138 0.000000 24 C 7.934563 2.536669 9.768390 0.000000 25 C 2.091530 7.702332 5.217802 8.162963 0.000000 26 C 9.018409 3.022558 11.072188 1.401369 9.328405 27 C 8.100284 3.766763 9.714149 1.400860 7.980596 28 C 10.094733 4.404358 12.174968 2.421965 10.202568 29 C 9.281093 4.948091 10.948983 2.422034 8.982034 30 C 10.212503 5.203010 12.118535 2.791751 10.044358 31 C 11.474850 6.616757 13.395558 4.229693 11.163317 32 H 4.769752 4.230483 4.838648 5.697222 5.924841 33 H 3.245721 3.817284 6.102043 4.692548 3.888682 34 H 2.642745 4.444867 5.188089 5.972085 4.134697 35 H 6.321338 4.870028 5.694109 4.863490 6.510869 36 H 5.984520 5.798458 4.302509 6.375355 6.461748 37 H 6.875139 4.677803 5.930648 5.330813 7.535792 38 H 3.770864 5.622293 5.056985 5.623109 3.250999 39 H 4.680503 7.217183 3.372257 7.354251 4.238035 40 H 4.581419 8.524504 2.163060 9.986850 5.829520 41 H 5.641854 9.388826 2.141541 9.781191 5.300079 42 H 1.081185 6.861985 4.882256 8.273768 3.152447 43 H 7.557575 1.079923 9.796758 2.941683 8.488376 44 H 3.135873 8.551681 5.751256 8.775020 1.080506 45 H 9.162997 2.726934 11.317274 2.161999 9.694903 46 H 7.454917 4.031106 8.803342 2.146696 7.218854 47 H 10.969187 5.068157 13.169611 3.406309 11.139339 48 H 9.610265 5.890340 11.100750 3.406711 9.086205 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805506 6.152554 8.075686 7.531572 8.391765 33 H 5.792724 4.971664 6.892163 6.215981 7.073040 34 H 7.002951 6.439683 8.235333 7.760960 8.568227 35 H 6.183866 4.662484 7.124308 5.845837 6.978322 36 H 7.651083 6.349442 8.708740 7.584983 8.678828 37 H 6.461442 5.534644 7.555075 6.775384 7.690717 38 H 6.962023 5.267240 7.824816 6.357196 7.560729 39 H 8.745055 6.945559 9.631536 8.025166 9.310941 40 H 11.157771 10.230832 12.393539 11.562805 12.578041 41 H 11.162449 9.422362 12.094516 10.502154 11.793642 42 H 9.287853 8.600846 10.443794 9.836345 10.691873 43 H 2.916092 4.304246 4.246767 5.302418 5.276889 44 H 9.947178 8.448660 10.720527 9.341146 10.442385 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398669 3.329165 0.000000 34 H 9.946919 2.562138 1.782539 0.000000 35 H 8.226905 3.061649 4.269609 4.699687 0.000000 36 H 9.963399 2.502391 4.747984 4.521843 1.777480 37 H 9.003319 2.488095 4.909166 4.831489 1.774752 38 H 8.741205 4.038719 2.568015 3.507107 3.450681 39 H 10.467931 4.301060 4.513786 4.670729 3.444614 40 H 13.943081 4.520720 6.127512 4.696260 6.453732 41 H 12.943856 5.785754 6.577199 6.217358 5.484675 42 H 12.000918 4.678425 3.636454 2.534656 6.707182 43 H 6.618953 5.166569 4.632182 5.206707 5.932626 44 H 11.473234 6.864983 4.778306 5.186492 7.124820 45 H 4.587350 6.825797 5.997199 7.006965 6.639287 46 H 4.600700 5.592628 4.468097 5.939809 3.822106 47 H 2.674357 8.951050 7.786857 9.075401 8.139028 48 H 2.673183 8.068003 6.701646 8.300841 6.074224 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963814 4.801231 0.000000 39 H 3.095569 4.632686 2.389881 0.000000 40 H 4.975490 6.200921 5.988354 4.955792 0.000000 41 H 4.460488 6.230148 4.724755 2.501792 4.297665 42 H 6.205223 6.991482 4.582163 5.346230 4.212522 43 H 6.842709 5.654937 6.600621 8.272141 9.365417 44 H 7.148529 8.296894 3.768046 4.598899 6.604833 45 H 7.950815 6.661158 7.482089 9.248868 11.196747 46 H 5.533367 4.945339 4.345956 5.923672 9.468855 47 H 9.689015 8.460592 8.859080 10.691139 13.301384 48 H 7.840476 7.199121 6.449703 8.003790 11.902856 41 42 43 44 45 41 H 0.000000 42 H 6.127874 0.000000 43 H 10.431207 7.513234 0.000000 44 H 5.502917 4.168881 9.341035 0.000000 45 H 11.600606 9.310689 2.267061 10.392981 0.000000 46 H 8.400485 8.022817 4.774071 7.655301 4.295411 47 H 13.147649 11.271462 4.702735 11.667797 2.461253 48 H 10.446533 10.256016 6.322293 9.330817 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612096755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1447 732. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000779 -0.000003153 -0.000001983 2 9 0.000000497 -0.000002420 -0.000000128 3 9 -0.000000306 0.000001277 0.000000625 4 8 -0.000000328 0.000001404 0.000000687 5 7 -0.000000010 -0.000001124 0.000003167 6 7 0.000000019 -0.000000214 -0.000001552 7 7 -0.000000282 0.000000232 0.000003970 8 7 -0.000000095 -0.000001298 0.000005339 9 7 -0.000000533 0.000002734 -0.000001088 10 6 -0.000000033 -0.000000005 0.000000247 11 6 0.000000175 -0.000000430 -0.000001559 12 6 0.000000221 -0.000001419 0.000001491 13 6 -0.000000107 0.000000337 0.000000342 14 6 -0.000000041 0.000001018 -0.000002745 15 6 0.000000428 -0.000001056 -0.000001711 16 6 0.000000189 -0.000000866 0.000000099 17 6 -0.000000407 0.000001921 0.000000708 18 6 0.000000265 -0.000001113 -0.000001720 19 6 0.000000113 -0.000000610 0.000000247 20 6 -0.000000496 0.000002263 0.000000752 21 6 0.000000195 -0.000002007 0.000003895 22 6 0.000000669 -0.000002799 -0.000001845 23 6 -0.000000243 0.000000978 0.000000550 24 6 0.000000225 -0.000000310 -0.000001568 25 6 -0.000000326 0.000000144 0.000005221 26 6 0.000000411 -0.000001111 -0.000001961 27 6 -0.000000209 0.000001326 -0.000001147 28 6 0.000000149 -0.000000343 -0.000001861 29 6 -0.000000345 0.000002097 -0.000000929 30 6 -0.000000194 0.000001275 -0.000001342 31 6 -0.000000293 0.000002113 -0.000001231 32 1 0.000000409 -0.000001422 -0.000001925 33 1 0.000000192 -0.000001432 0.000001593 34 1 0.000000468 -0.000002578 0.000001021 35 1 -0.000000263 0.000002005 -0.000002394 36 1 -0.000000132 0.000001476 -0.000002695 37 1 0.000000113 0.000000661 -0.000004027 38 1 -0.000000433 0.000001534 0.000001876 39 1 -0.000000650 0.000002907 0.000000829 40 1 0.000000319 -0.000001601 0.000000068 41 1 -0.000000776 0.000003484 0.000000988 42 1 0.000000433 -0.000003132 0.000003418 43 1 0.000000897 -0.000003742 -0.000002059 44 1 -0.000000598 0.000001043 0.000006215 45 1 0.000000625 -0.000002364 -0.000002424 46 1 -0.000000362 0.000001937 -0.000000747 47 1 0.000000334 -0.000000975 -0.000002179 48 1 -0.000000661 0.000003357 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000025 Search for a local minimum. Step number 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= -2.14D-11 DEPred=-2.65D-11 R= 8.07D-01 Trust test= 8.07D-01 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00110 0.00266 0.00327 0.00464 0.00585 Eigenvalues --- 0.00884 0.00980 0.01357 0.01492 0.01508 Eigenvalues --- 0.01609 0.01848 0.01959 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02192 0.02198 Eigenvalues --- 0.02204 0.02212 0.02217 0.02239 0.02253 Eigenvalues --- 0.02273 0.02282 0.02305 0.02313 0.02487 Eigenvalues --- 0.02506 0.02684 0.02787 0.02938 0.04097 Eigenvalues --- 0.04886 0.05189 0.05374 0.05636 0.05703 Eigenvalues --- 0.05744 0.05831 0.06716 0.07048 0.07217 Eigenvalues --- 0.07859 0.08482 0.08795 0.09245 0.12412 Eigenvalues --- 0.14240 0.14767 0.15196 0.15969 0.15995 Eigenvalues --- 0.16000 0.16002 0.16007 0.16007 0.16015 Eigenvalues --- 0.16036 0.16048 0.16105 0.16329 0.17304 Eigenvalues --- 0.17784 0.20205 0.20450 0.20580 0.22057 Eigenvalues --- 0.22467 0.22767 0.23094 0.23742 0.24091 Eigenvalues --- 0.24258 0.24604 0.24925 0.25000 0.25154 Eigenvalues --- 0.25514 0.25981 0.26698 0.26986 0.27962 Eigenvalues --- 0.28540 0.29356 0.30313 0.31410 0.31870 Eigenvalues --- 0.32543 0.33766 0.34124 0.34181 0.34560 Eigenvalues --- 0.34574 0.34617 0.34971 0.35105 0.35259 Eigenvalues --- 0.35464 0.35483 0.35547 0.35630 0.35670 Eigenvalues --- 0.35705 0.35901 0.35942 0.36332 0.36686 Eigenvalues --- 0.37368 0.40222 0.41444 0.42273 0.42765 Eigenvalues --- 0.42954 0.43438 0.44445 0.46056 0.46236 Eigenvalues --- 0.46615 0.46918 0.47334 0.47537 0.47709 Eigenvalues --- 0.48170 0.49444 0.50403 0.51099 0.52302 Eigenvalues --- 0.52953 0.53379 0.55445 0.56558 0.60678 Eigenvalues --- 0.63644 0.65996 1.30546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.44736205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71448 0.28552 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 3.29674 0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 0.00000 2.06424 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 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 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2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 -0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 -0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 0.00000 0.00000 1.94881 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 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 0.00000 -0.00000 0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 -0.00000 0.00000 0.00000 2.12738 A43 2.06345 -0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 0.00000 -0.00000 0.00000 -0.00000 2.00345 A46 2.07640 0.00000 -0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 -0.00000 0.00000 -0.00000 0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 0.00000 -0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 -0.00000 0.00000 -0.00000 2.06687 A52 2.12465 0.00000 -0.00000 0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 0.00000 -0.00000 0.00000 2.09167 A54 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 -0.00000 0.00000 -0.00000 2.10963 A59 2.25226 0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 0.00000 -0.00000 0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08539 -0.00000 0.00000 -0.00000 0.00000 2.08539 A65 2.07988 0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 0.00000 -0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 0.00000 2.09990 A71 2.07696 0.00000 -0.00000 0.00000 -0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 0.00000 2.10572 A73 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0.00000 0.00000 -2.94490 D43 1.25786 -0.00000 0.00000 0.00000 0.00000 1.25786 D44 -0.85342 0.00000 0.00000 0.00000 0.00000 -0.85342 D45 -0.83210 0.00000 0.00000 0.00000 0.00000 -0.83210 D46 -2.91253 -0.00000 0.00000 0.00000 0.00000 -2.91253 D47 1.25938 0.00000 0.00000 0.00000 0.00000 1.25938 D48 -3.04268 -0.00000 -0.00000 0.00000 -0.00000 -3.04268 D49 0.10015 -0.00000 -0.00000 0.00000 -0.00000 0.10015 D50 1.18218 -0.00000 -0.00000 0.00000 -0.00000 1.18218 D51 -1.95817 -0.00000 -0.00000 0.00000 -0.00000 -1.95817 D52 -0.93663 0.00000 -0.00000 0.00000 -0.00000 -0.93663 D53 2.20620 0.00000 -0.00000 0.00000 -0.00000 2.20620 D54 1.10610 -0.00000 -0.00000 -0.00000 -0.00000 1.10610 D55 -0.99505 -0.00000 -0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08737 -0.00000 -0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 0.00000 -0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 0.00000 -0.00000 -0.00000 -0.00000 3.11899 D59 1.02667 0.00000 -0.00000 -0.00000 -0.00000 1.02667 D60 -3.12888 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00401 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 -0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 0.00000 -0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 -0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95712 -0.00000 -0.00001 0.00000 -0.00001 -2.95712 D90 0.18455 -0.00000 -0.00001 0.00000 -0.00001 0.18454 D91 0.19263 -0.00000 -0.00001 0.00000 -0.00001 0.19262 D92 -2.94889 -0.00000 -0.00001 0.00000 -0.00001 -2.94890 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 -0.00219 0.00000 -0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 -0.00000 -0.00000 0.02108 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12058 -0.00000 -0.00000 0.00000 -0.00000 -3.12058 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 -0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 -0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 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=-3.233976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550564 2.613069 2 9 0 -3.555509 -0.924495 1.740373 3 9 0 -6.938734 -0.986767 -1.491337 4 8 0 -0.783482 0.306938 -1.221741 5 7 0 -2.203944 2.004666 0.784559 6 7 0 1.569244 -1.036891 0.238652 7 7 0 -1.994790 2.742640 -0.325218 8 7 0 -3.829922 3.466260 0.764803 9 7 0 8.696932 0.780175 -1.731243 10 6 0 -1.506684 -0.179441 -0.116628 11 6 0 -0.867546 -1.537788 0.291040 12 6 0 -1.387872 0.834095 1.047024 13 6 0 -2.976267 -0.397498 -0.489793 14 6 0 -0.783495 -2.491107 -0.903672 15 6 0 0.498766 -1.349438 0.899630 16 6 0 -3.934638 -0.764445 0.453131 17 6 0 -3.420279 -0.237469 -1.803047 18 6 0 2.669162 -0.932606 1.066609 19 6 0 -5.270055 -0.968569 0.152853 20 6 0 -4.752031 -0.433269 -2.158135 21 6 0 -3.306803 2.438554 1.412957 22 6 0 2.416285 -1.173654 2.389636 23 6 0 -5.651808 -0.795551 -1.168967 24 6 0 3.973954 -0.574159 0.479410 25 6 0 -2.993644 3.608028 -0.292552 26 6 0 5.158128 -0.666381 1.223092 27 6 0 4.034355 -0.132056 -0.848486 28 6 0 6.375397 -0.316907 0.660537 29 6 0 5.247175 0.218427 -1.422421 30 6 0 6.421055 0.127671 -0.666453 31 6 0 7.681723 0.489092 -1.256171 32 1 0 -1.519435 -1.969353 1.057735 33 1 0 -0.343563 1.144351 1.131955 34 1 0 -1.718983 0.407366 1.993650 35 1 0 -0.125216 -2.073258 -1.666059 36 1 0 -1.773569 -2.651015 -1.336573 37 1 0 -0.383520 -3.455330 -0.583054 38 1 0 -1.026597 1.241778 -1.341640 39 1 0 -2.695066 0.039486 -2.559112 40 1 0 -5.980302 -1.249140 0.920334 41 1 0 -5.093593 -0.310056 -3.178666 42 1 0 -3.674880 1.985486 2.323017 43 1 0 3.095590 -1.143318 3.228599 44 1 0 -3.115186 4.364807 -1.054132 45 1 0 5.135385 -1.024876 2.246376 46 1 0 3.117508 -0.064869 -1.422018 47 1 0 7.289592 -0.391473 1.238428 48 1 0 5.290850 0.562738 -2.449572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531222 4.239656 6.295513 0.000000 5 N 4.975509 3.364564 6.045380 2.987512 0.000000 6 N 2.561245 5.341431 8.682227 3.077977 4.877092 7 N 5.885787 4.488918 6.301658 2.864203 1.349057 8 N 7.045057 4.506192 5.880845 4.817517 2.186425 9 N 9.345236 12.848359 15.737017 9.505882 11.254232 10 C 3.802580 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351364 2.387172 3.818180 12 C 3.569801 2.876113 6.369528 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826808 14 C 3.953230 4.138758 6.363597 2.816066 5.007971 15 C 1.744557 4.162279 7.820784 2.981267 4.309047 16 C 5.225260 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261034 9.942720 4.323628 5.696865 19 C 6.536647 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144167 4.593008 21 C 5.820244 3.388090 5.775697 4.225230 1.341433 22 C 1.715280 6.012149 10.129820 5.047049 5.833052 23 C 7.480531 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642354 11.096884 5.128688 6.701482 25 C 7.009127 4.999224 6.173570 4.079878 2.086759 26 C 4.698481 8.732793 12.401808 6.498252 7.843908 27 C 4.972887 8.058299 11.025084 4.852174 6.793290 28 C 6.073749 10.007902 13.503531 7.428438 8.888766 29 C 6.290310 9.423205 12.245556 6.034645 7.973743 30 C 6.755955 10.316574 13.431544 7.228128 8.945342 31 C 8.189651 11.715498 14.696640 8.467235 10.207250 32 H 2.789400 2.388163 6.068942 3.304411 4.041782 33 H 3.266422 3.868707 7.410777 2.536666 2.078904 34 H 3.217479 2.282724 6.429195 3.350222 2.061178 35 H 4.400462 4.968939 6.901813 2.509196 5.191926 36 H 4.818617 3.952693 5.428867 3.121369 5.134178 37 H 3.891812 4.675998 7.063258 3.836997 5.915730 38 H 5.159590 4.537283 6.319983 0.973348 2.547324 39 H 6.418938 4.489454 4.494670 2.348243 3.909381 40 H 6.954116 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423574 42 H 5.677801 2.970137 5.834067 4.872681 2.128586 43 H 2.451421 6.819077 11.090084 6.079142 6.630851 44 H 7.964977 5.998322 6.591663 4.683080 3.127525 45 H 4.424148 8.706190 12.639474 6.988172 8.073461 46 H 4.904784 7.434301 10.098649 3.923783 6.121258 47 H 6.774657 10.869787 14.500043 8.468455 9.801770 48 H 7.116453 9.900786 12.364542 6.202460 8.289191 6 7 8 9 10 6 N 0.000000 7 N 5.225432 0.000000 8 N 7.050262 2.253771 0.000000 9 N 7.614865 10.960889 13.052486 0.000000 10 C 3.212907 2.969901 4.411972 10.375048 0.000000 11 C 2.488290 4.469062 5.834434 10.046981 1.555570 12 C 3.591460 2.427744 3.601604 10.460638 1.547727 13 C 4.647701 3.294062 4.151068 11.797953 1.531821 14 C 2.992495 5.403143 6.895996 10.063034 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534462 16 C 5.514793 4.082705 4.243462 12.911774 2.561604 17 C 5.450041 3.618984 4.525403 12.160080 2.551318 18 C 1.380655 6.098939 7.853610 6.862625 4.405110 19 C 6.840178 4.972825 4.702784 14.201572 3.854647 20 C 6.787301 4.587849 4.959857 13.510340 3.842455 21 C 6.101929 2.198886 1.322852 12.519021 3.526182 22 C 2.315797 6.493487 7.948835 7.761806 4.760199 23 C 7.360925 5.157954 5.022128 14.445948 4.320771 24 C 2.460633 6.875644 8.792435 5.387739 5.527065 25 C 6.532794 1.321996 1.355529 12.113470 4.072704 26 C 3.739852 8.073594 9.903221 4.831538 6.815546 27 C 2.842071 6.699871 8.797581 4.832293 5.589362 28 C 4.878060 8.966190 10.884473 3.509093 7.921495 29 C 4.226366 7.747359 9.885650 3.508811 6.890429 30 C 5.071045 8.819351 10.875532 2.595988 7.952715 31 C 6.474993 9.978981 12.060922 1.158047 9.282905 32 H 3.328711 4.933700 5.913548 10.941319 2.140811 33 H 3.035562 2.721108 4.204849 9.490052 2.159684 34 H 3.997290 3.302533 3.914456 11.068202 2.200611 35 H 2.751940 5.337231 7.093673 9.272358 2.809935 36 H 4.032509 5.492111 6.787151 11.025436 2.769146 37 H 3.215172 6.409172 7.848746 10.085259 3.494352 38 H 3.798427 2.055017 4.152596 9.742274 1.936750 39 H 5.212524 3.575990 4.907045 11.446030 2.725052 40 H 7.583230 5.776678 5.184913 15.052248 4.715167 41 H 7.523280 5.202278 5.604318 13.909070 4.717950 42 H 6.401576 3.226319 2.155171 13.074844 3.916613 43 H 3.358696 7.324087 8.676475 7.724953 5.770661 44 H 7.265915 2.101911 2.150991 12.362613 4.910844 45 H 4.092489 8.464435 10.136177 5.635981 7.100396 46 H 2.469772 5.934700 8.094310 5.651521 4.806279 47 H 5.842816 9.923074 11.779219 3.488884 8.902561 48 H 4.861657 7.895910 10.097085 3.487789 7.224951 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840831 4.494068 17 C 3.548588 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425058 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854234 5.829411 20 C 4.723097 4.816308 2.436798 4.643022 6.144930 21 C 4.797913 2.527942 3.431166 6.002951 5.393954 22 C 3.914108 4.506137 6.162235 4.777044 2.434727 23 C 5.056847 5.074201 2.788950 5.161953 6.512714 24 C 4.940059 5.572660 7.019696 5.312337 3.585327 25 C 5.598240 3.473855 4.010416 6.515955 6.180185 26 C 6.159287 6.718076 8.317130 6.569295 4.720259 27 C 5.225250 5.824684 7.024809 5.364685 4.127750 28 C 7.354407 7.857641 9.422493 7.643535 5.971438 29 C 6.588631 7.106410 8.299046 6.631716 5.513394 30 C 7.537523 8.025857 9.413643 7.669407 6.301427 31 C 8.921441 9.363829 10.722227 8.981412 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897595 4.203661 3.033421 35 H 2.160560 4.172268 3.510024 1.090488 2.737888 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685905 3.766344 3.750257 39 H 3.735102 3.917189 2.133568 3.577497 4.908418 40 H 5.159418 5.044436 3.426072 5.645908 6.479877 41 H 5.604075 5.735670 3.423559 5.339431 6.999092 42 H 4.942016 2.860816 3.752142 6.229890 5.528749 43 H 4.948869 5.363848 7.158920 5.825762 3.494292 44 H 6.457709 4.456949 4.797638 7.243133 7.037786 45 H 6.334161 6.888185 8.583655 6.863365 4.839143 46 H 4.580908 5.215626 6.173636 4.623109 3.727999 47 H 8.291591 8.765673 10.410314 8.612304 6.866425 48 H 7.060382 7.543549 8.550322 6.972333 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767527 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402154 4.185291 6.869995 4.129251 4.805076 22 C 6.652197 7.247103 1.368375 8.007813 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745814 1.475049 9.258180 9.116979 25 C 4.534317 4.153488 7.384581 5.130855 4.785855 26 C 9.125834 9.106621 2.508050 10.487313 10.473695 27 C 8.099319 7.516240 2.484396 9.395450 8.888560 28 C 10.321828 10.101031 3.778910 11.674714 11.479464 29 C 9.422814 8.687777 3.763815 10.700588 10.047393 30 C 10.454172 9.913477 4.266661 11.770941 11.286170 31 C 11.808172 11.139184 5.704587 13.109488 12.500501 32 H 2.765964 3.846648 4.315004 3.985917 4.811554 33 H 4.123121 4.471001 3.659854 5.449165 5.722602 34 H 2.942018 4.210123 4.680891 4.229875 5.209930 35 H 4.551445 3.774431 4.071500 5.567598 4.933470 36 H 3.381184 2.958792 5.335361 4.156252 3.803235 37 H 4.574383 4.589653 4.290034 5.532067 5.540543 38 H 3.962680 2.851452 4.917951 5.012592 4.165490 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335577 4.693694 7.095117 3.997579 5.204936 43 H 7.567752 8.282184 2.213694 8.914862 9.544958 44 H 5.408565 4.672783 8.125195 5.877515 5.188412 45 H 9.249263 9.498275 2.735438 10.614103 10.840236 46 H 7.330645 6.551155 2.673434 8.581848 7.912473 47 H 11.257848 11.134434 4.655182 12.619677 12.511557 48 H 9.762004 8.771663 4.633878 10.984089 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756555 8.826139 0.000000 24 C 7.934568 2.536669 9.768390 0.000000 25 C 2.091530 7.702333 5.217801 8.162967 0.000000 26 C 9.018410 3.022558 11.072188 1.401369 9.328405 27 C 8.100294 3.766764 9.714149 1.400860 7.980605 28 C 10.094736 4.404358 12.174968 2.421965 10.202569 29 C 9.281103 4.948092 10.948983 2.422034 8.982044 30 C 10.212510 5.203010 12.118535 2.791751 10.044364 31 C 11.474858 6.616758 13.395558 4.229693 11.163323 32 H 4.769750 4.230483 4.838649 5.697222 5.924841 33 H 3.245722 3.817286 6.102043 4.692552 3.888682 34 H 2.642745 4.444869 5.188089 5.972088 4.134697 35 H 6.321336 4.870028 5.694107 4.863489 6.510869 36 H 5.984517 5.798457 4.302508 6.375355 6.461747 37 H 6.875137 4.677802 5.930647 5.330811 7.535792 38 H 3.770864 5.622292 5.056985 5.623109 3.250999 39 H 4.680500 7.217182 3.372257 7.354250 4.238034 40 H 4.581415 8.524506 2.163060 9.986852 5.829519 41 H 5.641851 9.388826 2.141541 9.781190 5.300077 42 H 1.081185 6.861989 4.882250 8.273773 3.152447 43 H 7.557579 1.079923 9.796759 2.941684 8.488378 44 H 3.135873 8.551682 5.751255 8.775023 1.080506 45 H 9.162995 2.726933 11.317274 2.161999 9.694899 46 H 7.454930 4.031107 8.803342 2.146696 7.218867 47 H 10.969188 5.068157 13.169611 3.406309 11.139338 48 H 9.610278 5.890341 11.100750 3.406711 9.086218 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805507 6.152554 8.075686 7.531571 8.391764 33 H 5.792725 4.971673 6.892165 6.215990 7.073045 34 H 7.002952 6.439690 8.235335 7.760966 8.568232 35 H 6.183868 4.662480 7.124309 5.845833 6.978321 36 H 7.651084 6.349439 8.708740 7.584980 8.678826 37 H 6.461444 5.534638 7.555076 6.775378 7.690715 38 H 6.962022 5.267244 7.824815 6.357200 7.560730 39 H 8.745053 6.945558 9.631534 8.025165 9.310939 40 H 11.157772 10.230833 12.393540 11.562806 12.578042 41 H 11.162447 9.422360 12.094514 10.502152 11.793640 42 H 9.287856 8.600856 10.443798 9.836355 10.691881 43 H 2.916092 4.304248 4.246767 5.302420 5.276890 44 H 9.947177 8.448669 10.720527 9.341156 10.442390 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398674 3.329165 0.000000 34 H 9.946924 2.562137 1.782539 0.000000 35 H 8.226903 3.061649 4.269610 4.699687 0.000000 36 H 9.963398 2.502391 4.747985 4.521843 1.777480 37 H 9.003316 2.488095 4.909167 4.831489 1.774752 38 H 8.741206 4.038719 2.568015 3.507107 3.450681 39 H 10.467929 4.301060 4.513786 4.670729 3.444613 40 H 13.943082 4.520721 6.127512 4.696260 6.453730 41 H 12.943853 5.785755 6.577199 6.217358 5.484673 42 H 12.000926 4.678422 3.636456 2.534656 6.707179 43 H 6.618954 5.166569 4.632183 5.206710 5.932626 44 H 11.473240 6.864983 4.778306 5.186492 7.124820 45 H 4.587350 6.825799 5.997195 7.006964 6.639290 46 H 4.600700 5.592626 4.468110 5.939818 3.822099 47 H 2.674357 8.951050 7.786857 9.075402 8.139030 48 H 2.673183 8.068002 6.701658 8.300850 6.074218 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801231 0.000000 39 H 3.095570 4.632686 2.389881 0.000000 40 H 4.975488 6.200920 5.988354 4.955792 0.000000 41 H 4.460488 6.230147 4.724755 2.501792 4.297665 42 H 6.205218 6.991479 4.582163 5.346226 4.212517 43 H 6.842708 5.654936 6.600621 8.272141 9.365420 44 H 7.148529 8.296894 3.768046 4.598898 6.604832 45 H 7.950818 6.661163 7.482086 9.248867 11.196748 46 H 5.533362 4.945329 4.345963 5.923672 9.468857 47 H 9.689017 8.460594 8.859078 10.691137 13.301385 48 H 7.840471 7.199112 6.449709 8.003789 11.902857 41 42 43 44 45 41 H 0.000000 42 H 6.127869 0.000000 43 H 10.431207 7.513239 0.000000 44 H 5.502916 4.168881 9.341037 0.000000 45 H 11.600605 9.310689 2.267058 10.392976 0.000000 46 H 8.400483 8.022829 4.774073 7.655315 4.295411 47 H 13.147647 11.271464 4.702734 11.667794 2.461253 48 H 10.446531 10.256029 6.322295 9.330831 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611542824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1879. 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 3.33D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2402 727. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000790 -0.000003178 -0.000001987 2 9 0.000000497 -0.000002418 -0.000000136 3 9 -0.000000331 0.000001279 0.000000622 4 8 -0.000000341 0.000001441 0.000000698 5 7 -0.000000103 -0.000001110 0.000003150 6 7 -0.000000050 -0.000000227 -0.000001562 7 7 -0.000000277 0.000000128 0.000003932 8 7 -0.000000072 -0.000001247 0.000005422 9 7 -0.000000538 0.000002753 -0.000001077 10 6 -0.000000055 -0.000000017 0.000000261 11 6 0.000000157 -0.000000414 -0.000001536 12 6 0.000000208 -0.000001411 0.000001465 13 6 -0.000000161 0.000000347 0.000000354 14 6 -0.000000037 0.000001022 -0.000002751 15 6 0.000000489 -0.000001052 -0.000001747 16 6 0.000000244 -0.000000838 0.000000060 17 6 -0.000000379 0.000001914 0.000000757 18 6 0.000000217 -0.000001166 -0.000001736 19 6 0.000000111 -0.000000606 0.000000265 20 6 -0.000000471 0.000002269 0.000000730 21 6 0.000000280 -0.000002040 0.000003912 22 6 0.000000654 -0.000002775 -0.000001771 23 6 -0.000000247 0.000000972 0.000000560 24 6 0.000000256 -0.000000304 -0.000001567 25 6 -0.000000338 0.000000141 0.000005190 26 6 0.000000483 -0.000001158 -0.000001938 27 6 -0.000000216 0.000001383 -0.000001197 28 6 0.000000159 -0.000000355 -0.000001934 29 6 -0.000000291 0.000002141 -0.000000886 30 6 -0.000000199 0.000001278 -0.000001327 31 6 -0.000000328 0.000002087 -0.000001226 32 1 0.000000418 -0.000001427 -0.000001933 33 1 0.000000183 -0.000001429 0.000001592 34 1 0.000000474 -0.000002578 0.000001011 35 1 -0.000000266 0.000001999 -0.000002389 36 1 -0.000000120 0.000001476 -0.000002689 37 1 0.000000115 0.000000662 -0.000004027 38 1 -0.000000417 0.000001527 0.000001870 39 1 -0.000000658 0.000002893 0.000000825 40 1 0.000000315 -0.000001596 0.000000071 41 1 -0.000000782 0.000003479 0.000000983 42 1 0.000000442 -0.000003103 0.000003412 43 1 0.000000903 -0.000003725 -0.000002061 44 1 -0.000000599 0.000001045 0.000006205 45 1 0.000000616 -0.000002403 -0.000002443 46 1 -0.000000384 0.000001962 -0.000000730 47 1 0.000000327 -0.000001009 -0.000002192 48 1 -0.000000674 0.000003391 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001711 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 0.000000043 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= 1.82D-12 DEPred=-3.23D-12 R=-5.62D-01 Trust test=-5.62D-01 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 1 Eigenvalues --- 0.00141 0.00255 0.00372 0.00489 0.00584 Eigenvalues --- 0.00915 0.00983 0.01309 0.01482 0.01506 Eigenvalues --- 0.01613 0.01849 0.01953 0.02090 0.02111 Eigenvalues --- 0.02148 0.02155 0.02187 0.02192 0.02196 Eigenvalues --- 0.02204 0.02213 0.02218 0.02239 0.02249 Eigenvalues --- 0.02273 0.02283 0.02303 0.02314 0.02481 Eigenvalues --- 0.02505 0.02671 0.02788 0.02935 0.04098 Eigenvalues --- 0.04889 0.05172 0.05371 0.05637 0.05702 Eigenvalues --- 0.05744 0.05840 0.06699 0.06960 0.07061 Eigenvalues --- 0.07841 0.08438 0.08780 0.09247 0.12305 Eigenvalues --- 0.14200 0.14911 0.15274 0.15963 0.15996 Eigenvalues --- 0.16000 0.16001 0.16006 0.16007 0.16013 Eigenvalues --- 0.16037 0.16049 0.16106 0.16316 0.17307 Eigenvalues --- 0.17705 0.20238 0.20519 0.20898 0.22058 Eigenvalues --- 0.22474 0.22773 0.23077 0.23736 0.24088 Eigenvalues --- 0.24246 0.24589 0.24927 0.24999 0.25145 Eigenvalues --- 0.25464 0.25968 0.26687 0.26925 0.27956 Eigenvalues --- 0.28487 0.29344 0.30356 0.31429 0.31851 Eigenvalues --- 0.32570 0.33756 0.34095 0.34192 0.34559 Eigenvalues --- 0.34574 0.34616 0.34968 0.35086 0.35269 Eigenvalues --- 0.35462 0.35484 0.35529 0.35624 0.35673 Eigenvalues --- 0.35702 0.35896 0.35939 0.36340 0.36679 Eigenvalues --- 0.37253 0.40171 0.41143 0.42226 0.42684 Eigenvalues --- 0.42999 0.43466 0.44432 0.46039 0.46171 Eigenvalues --- 0.46634 0.46898 0.47301 0.47517 0.47711 Eigenvalues --- 0.48193 0.49467 0.50117 0.51037 0.52349 Eigenvalues --- 0.52955 0.53304 0.55440 0.56556 0.60596 Eigenvalues --- 0.63651 0.65929 1.30542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.36087195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42192 0.57808 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 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56114 0.00000 -0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 -0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 0.00000 1.87174 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 -0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 0.00000 -0.00000 1.88193 A21 1.92746 0.00000 -0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89919 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 -0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 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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=-5.145082D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550567 2.613068 2 9 0 -3.555508 -0.924491 1.740375 3 9 0 -6.938737 -0.986766 -1.491332 4 8 0 -0.783483 0.306934 -1.221745 5 7 0 -2.203940 2.004665 0.784555 6 7 0 1.569243 -1.036893 0.238651 7 7 0 -1.994790 2.742636 -0.325225 8 7 0 -3.829914 3.466265 0.764805 9 7 0 8.696931 0.780183 -1.731238 10 6 0 -1.506684 -0.179443 -0.116630 11 6 0 -0.867547 -1.537790 0.291038 12 6 0 -1.387869 0.834094 1.047020 13 6 0 -2.976268 -0.397499 -0.489793 14 6 0 -0.783495 -2.491110 -0.903673 15 6 0 0.498765 -1.349440 0.899629 16 6 0 -3.934638 -0.764443 0.453132 17 6 0 -3.420281 -0.237472 -1.803048 18 6 0 2.669160 -0.932607 1.066609 19 6 0 -5.270056 -0.968567 0.152857 20 6 0 -4.752034 -0.433272 -2.158133 21 6 0 -3.306795 2.438559 1.412958 22 6 0 2.416283 -1.173657 2.389636 23 6 0 -5.651810 -0.795551 -1.168964 24 6 0 3.973952 -0.574159 0.479411 25 6 0 -2.993641 3.608028 -0.292555 26 6 0 5.158127 -0.666385 1.223091 27 6 0 4.034353 -0.132050 -0.848483 28 6 0 6.375396 -0.316909 0.660538 29 6 0 5.247174 0.218435 -1.422417 30 6 0 6.421054 0.127675 -0.666450 31 6 0 7.681722 0.489098 -1.256167 32 1 0 -1.519436 -1.969354 1.057733 33 1 0 -0.343560 1.144350 1.131949 34 1 0 -1.718979 0.407366 1.993647 35 1 0 -0.125216 -2.073262 -1.666060 36 1 0 -1.773570 -2.651018 -1.336575 37 1 0 -0.383521 -3.455333 -0.583054 38 1 0 -1.026598 1.241774 -1.341645 39 1 0 -2.695068 0.039481 -2.559113 40 1 0 -5.980301 -1.249136 0.920338 41 1 0 -5.093597 -0.310060 -3.178664 42 1 0 -3.674869 1.985494 2.323021 43 1 0 3.095588 -1.143320 3.228599 44 1 0 -3.115184 4.364806 -1.054137 45 1 0 5.135384 -1.024885 2.246374 46 1 0 3.117506 -0.064860 -1.422014 47 1 0 7.289591 -0.391478 1.238428 48 1 0 5.290847 0.562750 -2.449566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531224 4.239656 6.295513 0.000000 5 N 4.975510 3.364563 6.045380 2.987512 0.000000 6 N 2.561245 5.341430 8.682227 3.077977 4.877089 7 N 5.885789 4.488916 6.301655 2.864203 1.349057 8 N 7.045056 4.506193 5.880852 4.817519 2.186425 9 N 9.345236 12.848356 15.737019 9.505882 11.254224 10 C 3.802581 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351364 2.387172 3.818180 12 C 3.569802 2.876112 6.369529 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416668 2.826808 14 C 3.953229 4.138760 6.363599 2.816065 5.007971 15 C 1.744557 4.162278 7.820784 2.981268 4.309046 16 C 5.225258 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261032 9.942720 4.323629 5.696862 19 C 6.536646 2.337056 2.342687 4.862691 4.317431 20 C 7.373750 4.107473 2.352159 4.144167 4.593009 21 C 5.820242 3.388092 5.775704 4.225232 1.341433 22 C 1.715280 6.012147 10.129819 5.047051 5.833051 23 C 7.480530 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642351 11.096885 5.128688 6.701478 25 C 7.009128 4.999223 6.173571 4.079879 2.086759 26 C 4.698481 8.732790 12.401808 6.498254 7.843906 27 C 4.972887 8.058296 11.025085 4.852173 6.793282 28 C 6.073749 10.007899 13.503532 7.428439 8.888762 29 C 6.290310 9.423202 12.245557 6.034643 7.973735 30 C 6.755955 10.316571 13.431545 7.228128 8.945336 31 C 8.189651 11.715495 14.696642 8.467234 10.207243 32 H 2.789400 2.388164 6.068940 3.304411 4.041782 33 H 3.266424 3.868707 7.410777 2.536666 2.078904 34 H 3.217478 2.282724 6.429196 3.350222 2.061178 35 H 4.400461 4.968941 6.901816 2.509196 5.191926 36 H 4.818616 3.952697 5.428870 3.121368 5.134179 37 H 3.891811 4.676000 7.063260 3.836997 5.915730 38 H 5.159592 4.537283 6.319983 0.973348 2.547325 39 H 6.418938 4.489454 4.494670 2.348243 3.909382 40 H 6.954113 2.580209 2.608369 5.832392 4.986638 41 H 8.326053 5.190393 2.590282 4.773604 5.423575 42 H 5.677798 2.970142 5.834077 4.872683 2.128585 43 H 2.451421 6.819074 11.090082 6.079143 6.630850 44 H 7.964979 5.998320 6.591663 4.683081 3.127525 45 H 4.424148 8.706188 12.639474 6.988174 8.073461 46 H 4.904784 7.434298 10.098650 3.923781 6.121248 47 H 6.774657 10.869785 14.500044 8.468456 9.801767 48 H 7.116453 9.900782 12.364544 6.202457 8.289180 6 7 8 9 10 6 N 0.000000 7 N 5.225430 0.000000 8 N 7.050260 2.253771 0.000000 9 N 7.614865 10.960884 13.052475 0.000000 10 C 3.212906 2.969900 4.411974 10.375047 0.000000 11 C 2.488290 4.469061 5.834436 10.046982 1.555570 12 C 3.591457 2.427744 3.601604 10.460632 1.547727 13 C 4.647701 3.294060 4.151072 11.797953 1.531821 14 C 2.992496 5.403141 6.895999 10.063037 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534462 16 C 5.514792 4.082702 4.243466 12.911773 2.561604 17 C 5.450041 3.618982 4.525410 12.160082 2.551318 18 C 1.380655 6.098938 7.853606 6.862625 4.405109 19 C 6.840178 4.972822 4.702789 14.201572 3.854647 20 C 6.787302 4.587847 4.959865 13.510343 3.842455 21 C 6.101926 2.198886 1.322852 12.519010 3.526184 22 C 2.315797 6.493487 7.948832 7.761806 4.760199 23 C 7.360926 5.157951 5.022135 14.445949 4.320771 24 C 2.460633 6.875642 8.792429 5.387739 5.527064 25 C 6.532792 1.321996 1.355529 12.113462 4.072705 26 C 3.739852 8.073594 9.903217 4.831538 6.815546 27 C 2.842072 6.699865 8.797572 4.832293 5.589360 28 C 4.878060 8.966189 10.884467 3.509093 7.921494 29 C 4.226366 7.747351 9.885639 3.508811 6.890426 30 C 5.071045 8.819347 10.875523 2.595988 7.952713 31 C 6.474993 9.978976 12.060912 1.158047 9.282903 32 H 3.328711 4.933699 5.913550 10.941319 2.140811 33 H 3.035558 2.721109 4.204848 9.490044 2.159684 34 H 3.997286 3.302533 3.914455 11.068195 2.200610 35 H 2.751940 5.337229 7.093677 9.272360 2.809935 36 H 4.032509 5.492110 6.787157 11.025438 2.769146 37 H 3.215173 6.409171 7.848749 10.085263 3.494352 38 H 3.798427 2.055016 4.152598 9.742272 1.936750 39 H 5.212525 3.575989 4.907052 11.446032 2.725052 40 H 7.583229 5.776675 5.184917 15.052247 4.715167 41 H 7.523281 5.202276 5.604326 13.909074 4.717950 42 H 6.401572 3.226319 2.155170 13.074831 3.916616 43 H 3.358697 7.324088 8.676470 7.724952 5.770660 44 H 7.265914 2.101911 2.150991 12.362606 4.910844 45 H 4.092488 8.464438 10.136175 5.635981 7.100396 46 H 2.469773 5.934690 8.094298 5.651522 4.806276 47 H 5.842816 9.923074 11.779214 3.488884 8.902561 48 H 4.861658 7.895900 10.097072 3.487789 7.224948 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393638 3.840833 4.494067 17 C 3.548588 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425054 5.880441 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854237 5.829410 20 C 4.723097 4.816308 2.436797 4.643023 6.144930 21 C 4.797915 2.527942 3.431171 6.002954 5.393953 22 C 3.914108 4.506135 6.162235 4.777044 2.434727 23 C 5.056847 5.074201 2.788950 5.161956 6.512714 24 C 4.940059 5.572655 7.019696 5.312338 3.585327 25 C 5.598241 3.473855 4.010418 6.515957 6.180185 26 C 6.159287 6.718073 8.317130 6.569294 4.720259 27 C 5.225250 5.824677 7.024809 5.364688 4.127750 28 C 7.354407 7.857637 9.422493 7.643535 5.971438 29 C 6.588632 7.106402 8.299046 6.631719 5.513394 30 C 7.537523 8.025851 9.413643 7.669409 6.301427 31 C 8.921441 9.363823 10.722226 8.981414 7.721564 32 H 1.095001 2.806555 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721663 1.089878 2.897595 4.203661 3.033419 35 H 2.160560 4.172268 3.510026 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766343 3.750258 39 H 3.735101 3.917190 2.133568 3.577496 4.908418 40 H 5.159418 5.044436 3.426072 5.645911 6.479876 41 H 5.604075 5.735670 3.423559 5.339432 6.999092 42 H 4.942018 2.860816 3.752149 6.229894 5.528747 43 H 4.948869 5.363846 7.158919 5.825762 3.494292 44 H 6.457709 4.456949 4.797638 7.243134 7.037786 45 H 6.334161 6.888185 8.583655 6.863363 4.839142 46 H 4.580908 5.215617 6.173635 4.623114 3.728000 47 H 8.291591 8.765671 10.410314 8.612304 6.866425 48 H 7.060383 7.543540 8.550321 6.972338 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402158 4.185298 6.869990 4.129256 4.805083 22 C 6.652195 7.247104 1.368375 8.007811 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745815 1.475049 9.258179 9.116980 25 C 4.534317 4.153490 7.384579 5.130855 4.785857 26 C 9.125833 9.106622 2.508050 10.487312 10.473696 27 C 8.099318 7.516241 2.484396 9.395449 8.888561 28 C 10.321826 10.101032 3.778910 11.674713 11.479466 29 C 9.422813 8.687779 3.763815 10.700587 10.047395 30 C 10.454171 9.913478 4.266661 11.770941 11.286171 31 C 11.808170 11.139185 5.704587 13.109488 12.500503 32 H 2.765964 3.846647 4.315004 3.985916 4.811552 33 H 4.123121 4.471001 3.659850 5.449165 5.722602 34 H 2.942018 4.210123 4.680886 4.229875 5.209930 35 H 4.551448 3.774432 4.071500 5.567601 4.933472 36 H 3.381188 2.958793 5.335361 4.156255 3.803236 37 H 4.574385 4.589653 4.290035 5.532069 5.540544 38 H 3.962680 2.851452 4.917952 5.012592 4.165489 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335584 4.693702 7.095110 3.997588 5.204945 43 H 7.567750 8.282184 2.213694 8.914859 9.544958 44 H 5.408564 4.672785 8.125194 5.877514 5.188413 45 H 9.249262 9.498276 2.735438 10.614102 10.840236 46 H 7.330643 6.551156 2.673434 8.581847 7.912475 47 H 11.257847 11.134435 4.655182 12.619676 12.511559 48 H 9.762002 8.771664 4.633878 10.984089 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837808 0.000000 23 C 4.756562 8.826138 0.000000 24 C 7.934561 2.536669 9.768390 0.000000 25 C 2.091530 7.702333 5.217802 8.162963 0.000000 26 C 9.018405 3.022558 11.072188 1.401369 9.328403 27 C 8.100284 3.766764 9.714149 1.400860 7.980598 28 C 10.094729 4.404358 12.174968 2.421965 10.202566 29 C 9.281093 4.948091 10.948984 2.422034 8.982035 30 C 10.212500 5.203010 12.118535 2.791751 10.044358 31 C 11.474847 6.616757 13.395559 4.229693 11.163316 32 H 4.769752 4.230482 4.838647 5.697222 5.924842 33 H 3.245721 3.817285 6.102043 4.692546 3.888682 34 H 2.642745 4.444866 5.188090 5.972083 4.134697 35 H 6.321339 4.870028 5.694110 4.863490 6.510870 36 H 5.984522 5.798457 4.302510 6.375355 6.461749 37 H 6.875140 4.677803 5.930649 5.330813 7.535793 38 H 3.770866 5.622294 5.056985 5.623109 3.251000 39 H 4.680506 7.217183 3.372257 7.354251 4.238037 40 H 4.581420 8.524504 2.163060 9.986850 5.829519 41 H 5.641858 9.388826 2.141541 9.781192 5.300080 42 H 1.081185 6.861982 4.882260 8.273765 3.152447 43 H 7.557573 1.079923 9.796758 2.941684 8.488377 44 H 3.135873 8.551682 5.751256 8.775021 1.080506 45 H 9.162991 2.726934 11.317274 2.161999 9.694900 46 H 7.454919 4.031107 8.803343 2.146696 7.218857 47 H 10.969182 5.068157 13.169611 3.406309 11.139336 48 H 9.610266 5.890340 11.100751 3.406711 9.086207 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805506 6.152554 8.075686 7.531572 8.391765 33 H 5.792722 4.971663 6.892160 6.215980 7.073038 34 H 7.002948 6.439682 8.235330 7.760958 8.568225 35 H 6.183867 4.662483 7.124309 5.845836 6.978323 36 H 7.651084 6.349441 8.708741 7.584983 8.678828 37 H 6.461444 5.534643 7.555077 6.775383 7.690718 38 H 6.962023 5.267241 7.824816 6.357197 7.560729 39 H 8.745055 6.945559 9.631536 8.025167 9.310941 40 H 11.157771 10.230832 12.393538 11.562805 12.578041 41 H 11.162449 9.422362 12.094516 10.502155 11.793643 42 H 9.287848 8.600845 10.443789 9.836343 10.691870 43 H 2.916092 4.304247 4.246767 5.302419 5.276889 44 H 9.947176 8.448662 10.720525 9.341148 10.442385 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398667 3.329166 0.000000 34 H 9.946917 2.562138 1.782539 0.000000 35 H 8.226905 3.061649 4.269608 4.699687 0.000000 36 H 9.963400 2.502391 4.747984 4.521844 1.777480 37 H 9.003319 2.488095 4.909166 4.831489 1.774752 38 H 8.741205 4.038719 2.568015 3.507107 3.450681 39 H 10.467932 4.301059 4.513786 4.670730 3.444614 40 H 13.943081 4.520721 6.127512 4.696260 6.453733 41 H 12.943856 5.785754 6.577199 6.217358 5.484675 42 H 12.000914 4.678426 3.636453 2.534656 6.707183 43 H 6.618953 5.166569 4.632182 5.206706 5.932626 44 H 11.473234 6.864983 4.778306 5.186492 7.124821 45 H 4.587350 6.825798 5.997195 7.006962 6.639288 46 H 4.600700 5.592627 4.468098 5.939809 3.822104 47 H 2.674357 8.951050 7.786854 9.075398 8.139030 48 H 2.673183 8.068002 6.701646 8.300841 6.074223 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963814 4.801231 0.000000 39 H 3.095568 4.632686 2.389881 0.000000 40 H 4.975492 6.200923 5.988354 4.955792 0.000000 41 H 4.460488 6.230148 4.724755 2.501792 4.297665 42 H 6.205225 6.991483 4.582165 5.346233 4.212525 43 H 6.842708 5.654936 6.600623 8.272141 9.365417 44 H 7.148530 8.296895 3.768047 4.598901 6.604831 45 H 7.950816 6.661161 7.482089 9.248868 11.196746 46 H 5.533366 4.945336 4.345958 5.923673 9.468856 47 H 9.689017 8.460594 8.859079 10.691139 13.301384 48 H 7.840475 7.199119 6.449704 8.003790 11.902856 41 42 43 44 45 41 H 0.000000 42 H 6.127878 0.000000 43 H 10.431207 7.513231 0.000000 44 H 5.502918 4.168881 9.341036 0.000000 45 H 11.600606 9.310683 2.267060 10.392979 0.000000 46 H 8.400486 8.022817 4.774072 7.655305 4.295411 47 H 13.147649 11.271456 4.702734 11.667794 2.461253 48 H 10.446534 10.256016 6.322294 9.330820 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611668343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1447 732. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000745 -0.000003161 -0.000001974 2 9 0.000000516 -0.000002430 -0.000000124 3 9 -0.000000278 0.000001275 0.000000627 4 8 -0.000000307 0.000001419 0.000000660 5 7 0.000000110 -0.000001173 0.000003106 6 7 0.000000237 -0.000000164 -0.000001507 7 7 -0.000000267 0.000000318 0.000003983 8 7 -0.000000094 -0.000001278 0.000005236 9 7 -0.000000500 0.000002733 -0.000001109 10 6 -0.000000013 0.000000024 0.000000242 11 6 0.000000195 -0.000000440 -0.000001568 12 6 0.000000202 -0.000001417 0.000001479 13 6 -0.000000046 0.000000353 0.000000378 14 6 -0.000000040 0.000001024 -0.000002732 15 6 0.000000263 -0.000001111 -0.000001640 16 6 0.000000119 -0.000000886 0.000000182 17 6 -0.000000462 0.000001930 0.000000612 18 6 0.000000418 -0.000001111 -0.000001685 19 6 0.000000102 -0.000000612 0.000000218 20 6 -0.000000530 0.000002251 0.000000766 21 6 0.000000097 -0.000001967 0.000003884 22 6 0.000000686 -0.000002743 -0.000002047 23 6 -0.000000225 0.000000989 0.000000538 24 6 0.000000131 -0.000000315 -0.000001581 25 6 -0.000000338 0.000000087 0.000005289 26 6 0.000000264 -0.000001103 -0.000002032 27 6 -0.000000201 0.000001283 -0.000000987 28 6 0.000000169 -0.000000371 -0.000001775 29 6 -0.000000476 0.000002090 -0.000000985 30 6 -0.000000226 0.000001259 -0.000001322 31 6 -0.000000222 0.000002144 -0.000001260 32 1 0.000000395 -0.000001432 -0.000001905 33 1 0.000000201 -0.000001438 0.000001586 34 1 0.000000456 -0.000002597 0.000001055 35 1 -0.000000258 0.000002009 -0.000002404 36 1 -0.000000150 0.000001479 -0.000002701 37 1 0.000000111 0.000000660 -0.000004023 38 1 -0.000000443 0.000001540 0.000001890 39 1 -0.000000641 0.000002918 0.000000821 40 1 0.000000327 -0.000001602 0.000000065 41 1 -0.000000762 0.000003485 0.000001004 42 1 0.000000412 -0.000003169 0.000003470 43 1 0.000000882 -0.000003744 -0.000002067 44 1 -0.000000592 0.000001025 0.000006235 45 1 0.000000644 -0.000002367 -0.000002413 46 1 -0.000000325 0.000001945 -0.000000755 47 1 0.000000355 -0.000000975 -0.000002180 48 1 -0.000000639 0.000003366 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000036 Search for a local minimum. Step number 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= 1.68D-11 DEPred=-5.15D-12 R=-3.27D+00 Trust test=-3.27D+00 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00101 0.00269 0.00301 0.00460 0.00598 Eigenvalues --- 0.00893 0.00984 0.01361 0.01498 0.01514 Eigenvalues --- 0.01609 0.01849 0.01959 0.02090 0.02111 Eigenvalues --- 0.02148 0.02154 0.02187 0.02192 0.02198 Eigenvalues --- 0.02204 0.02212 0.02217 0.02239 0.02257 Eigenvalues --- 0.02273 0.02282 0.02306 0.02312 0.02489 Eigenvalues --- 0.02507 0.02669 0.02787 0.02960 0.04097 Eigenvalues --- 0.04892 0.05203 0.05376 0.05637 0.05706 Eigenvalues --- 0.05750 0.05833 0.06721 0.07073 0.07313 Eigenvalues --- 0.07858 0.08481 0.08810 0.09249 0.12450 Eigenvalues --- 0.14341 0.14944 0.15250 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16007 0.16007 0.16018 Eigenvalues --- 0.16043 0.16049 0.16105 0.16320 0.17319 Eigenvalues --- 0.17768 0.20344 0.20506 0.20799 0.22058 Eigenvalues --- 0.22487 0.22769 0.23100 0.23751 0.24098 Eigenvalues --- 0.24249 0.24604 0.24925 0.25001 0.25175 Eigenvalues --- 0.25488 0.25981 0.26735 0.26959 0.27977 Eigenvalues --- 0.28605 0.29349 0.30344 0.31445 0.31892 Eigenvalues --- 0.32573 0.33795 0.34101 0.34241 0.34565 Eigenvalues --- 0.34575 0.34638 0.34983 0.35138 0.35317 Eigenvalues --- 0.35466 0.35484 0.35549 0.35633 0.35679 Eigenvalues --- 0.35712 0.35905 0.35944 0.36349 0.36705 Eigenvalues --- 0.37315 0.40250 0.41378 0.42298 0.42801 Eigenvalues --- 0.43000 0.43440 0.44474 0.46078 0.46244 Eigenvalues --- 0.46645 0.46877 0.47334 0.47576 0.47699 Eigenvalues --- 0.48253 0.49517 0.50543 0.51083 0.52322 Eigenvalues --- 0.52968 0.53334 0.55461 0.56558 0.60677 Eigenvalues --- 0.63660 0.65988 1.30586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.16221341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56640 0.43360 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 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 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.976363D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550564 2.613070 2 9 0 -3.555509 -0.924494 1.740374 3 9 0 -6.938734 -0.986768 -1.491337 4 8 0 -0.783482 0.306937 -1.221741 5 7 0 -2.203943 2.004666 0.784557 6 7 0 1.569243 -1.036891 0.238652 7 7 0 -1.994789 2.742639 -0.325220 8 7 0 -3.829922 3.466260 0.764801 9 7 0 8.696932 0.780177 -1.731243 10 6 0 -1.506684 -0.179441 -0.116628 11 6 0 -0.867546 -1.537788 0.291041 12 6 0 -1.387872 0.834096 1.047023 13 6 0 -2.976267 -0.397498 -0.489792 14 6 0 -0.783495 -2.491108 -0.903671 15 6 0 0.498766 -1.349438 0.899631 16 6 0 -3.934638 -0.764445 0.453131 17 6 0 -3.420279 -0.237470 -1.803047 18 6 0 2.669162 -0.932606 1.066610 19 6 0 -5.270055 -0.968569 0.152854 20 6 0 -4.752031 -0.433270 -2.158135 21 6 0 -3.306803 2.438555 1.412955 22 6 0 2.416285 -1.173654 2.389636 23 6 0 -5.651808 -0.795552 -1.168967 24 6 0 3.973953 -0.574159 0.479410 25 6 0 -2.993643 3.608027 -0.292554 26 6 0 5.158129 -0.666386 1.223090 27 6 0 4.034354 -0.132051 -0.848484 28 6 0 6.375397 -0.316912 0.660536 29 6 0 5.247174 0.218433 -1.422419 30 6 0 6.421055 0.127672 -0.666453 31 6 0 7.681723 0.489093 -1.256171 32 1 0 -1.519435 -1.969352 1.057736 33 1 0 -0.343563 1.144352 1.131954 34 1 0 -1.718982 0.407367 1.993650 35 1 0 -0.125216 -2.073260 -1.666058 36 1 0 -1.773570 -2.651016 -1.336572 37 1 0 -0.383521 -3.455330 -0.583052 38 1 0 -1.026597 1.241777 -1.341641 39 1 0 -2.695066 0.039485 -2.559112 40 1 0 -5.980301 -1.249140 0.920334 41 1 0 -5.093594 -0.310057 -3.178665 42 1 0 -3.674880 1.985487 2.323015 43 1 0 3.095590 -1.143318 3.228599 44 1 0 -3.115185 4.364806 -1.054135 45 1 0 5.135386 -1.024885 2.246373 46 1 0 3.117506 -0.064860 -1.422015 47 1 0 7.289593 -0.391481 1.238425 48 1 0 5.290848 0.562748 -2.449569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531222 4.239656 6.295513 0.000000 5 N 4.975510 3.364564 6.045380 2.987512 0.000000 6 N 2.561245 5.341431 8.682227 3.077976 4.877091 7 N 5.885788 4.488919 6.301659 2.864203 1.349057 8 N 7.045058 4.506192 5.880844 4.817517 2.186425 9 N 9.345236 12.848359 15.737017 9.505882 11.254230 10 C 3.802581 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351363 2.387172 3.818180 12 C 3.569802 2.876113 6.369528 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826808 14 C 3.953229 4.138757 6.363596 2.816066 5.007971 15 C 1.744557 4.162279 7.820784 2.981267 4.309047 16 C 5.225260 1.351425 3.585384 3.725968 3.282244 17 C 6.219613 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261034 9.942720 4.323628 5.696865 19 C 6.536648 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144167 4.593008 21 C 5.820245 3.388090 5.775697 4.225230 1.341433 22 C 1.715280 6.012149 10.129820 5.047049 5.833053 23 C 7.480531 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642353 11.096884 5.128687 6.701482 25 C 7.009129 4.999224 6.173570 4.079877 2.086759 26 C 4.698481 8.732793 12.401808 6.498253 7.843910 27 C 4.972887 8.058298 11.025084 4.852172 6.793286 28 C 6.073749 10.007902 13.503531 7.428439 8.888767 29 C 6.290310 9.423204 12.245555 6.034643 7.973740 30 C 6.755955 10.316573 13.431544 7.228127 8.945341 31 C 8.189651 11.715498 14.696640 8.467234 10.207249 32 H 2.789400 2.388162 6.068942 3.304412 4.041782 33 H 3.266423 3.868707 7.410777 2.536666 2.078904 34 H 3.217480 2.282725 6.429195 3.350222 2.061178 35 H 4.400461 4.968938 6.901813 2.509197 5.191927 36 H 4.818616 3.952692 5.428867 3.121370 5.134178 37 H 3.891811 4.675997 7.063258 3.836998 5.915729 38 H 5.159591 4.537283 6.319983 0.973348 2.547324 39 H 6.418939 4.489454 4.494670 2.348243 3.909381 40 H 6.954116 2.580209 2.608369 5.832392 4.986639 41 H 8.326054 5.190393 2.590282 4.773604 5.423574 42 H 5.677802 2.970137 5.834066 4.872680 2.128585 43 H 2.451421 6.819077 11.090084 6.079142 6.630852 44 H 7.964978 5.998322 6.591663 4.683079 3.127525 45 H 4.424148 8.706191 12.639474 6.988173 8.073465 46 H 4.904784 7.434299 10.098648 3.923780 6.121252 47 H 6.774657 10.869788 14.500043 8.468455 9.801772 48 H 7.116453 9.900784 12.364541 6.202457 8.289185 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050261 2.253771 0.000000 9 N 7.614865 10.960887 13.052484 0.000000 10 C 3.212907 2.969901 4.411971 10.375048 0.000000 11 C 2.488290 4.469062 5.834434 10.046981 1.555570 12 C 3.591460 2.427744 3.601604 10.460637 1.547727 13 C 4.647701 3.294062 4.151067 11.797953 1.531821 14 C 2.992495 5.403143 6.895995 10.063035 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514793 4.082705 4.243462 12.911774 2.561604 17 C 5.450040 3.618984 4.525402 12.160080 2.551318 18 C 1.380655 6.098938 7.853610 6.862625 4.405110 19 C 6.840177 4.972825 4.702784 14.201572 3.854647 20 C 6.787301 4.587849 4.959856 13.510340 3.842455 21 C 6.101929 2.198886 1.322851 12.519019 3.526182 22 C 2.315797 6.493487 7.948836 7.761806 4.760200 23 C 7.360925 5.157954 5.022127 14.445948 4.320771 24 C 2.460633 6.875643 8.792434 5.387739 5.527065 25 C 6.532793 1.321996 1.355529 12.113468 4.072704 26 C 3.739851 8.073595 9.903224 4.831538 6.815547 27 C 2.842072 6.699867 8.797577 4.832293 5.589361 28 C 4.878060 8.966191 10.884475 3.509093 7.921495 29 C 4.226366 7.747354 9.885645 3.508811 6.890428 30 C 5.071045 8.819349 10.875531 2.595989 7.952714 31 C 6.474993 9.978979 12.060921 1.158047 9.282904 32 H 3.328711 4.933700 5.913547 10.941319 2.140811 33 H 3.035562 2.721108 4.204850 9.490051 2.159684 34 H 3.997290 3.302533 3.914456 11.068201 2.200611 35 H 2.751940 5.337231 7.093673 9.272359 2.809935 36 H 4.032509 5.492112 6.787151 11.025437 2.769147 37 H 3.215172 6.409172 7.848745 10.085261 3.494352 38 H 3.798426 2.055017 4.152595 9.742273 1.936750 39 H 5.212524 3.575990 4.907044 11.446030 2.725052 40 H 7.583229 5.776679 5.184913 15.052248 4.715167 41 H 7.523280 5.202278 5.604316 13.909070 4.717950 42 H 6.401576 3.226319 2.155170 13.074843 3.916612 43 H 3.358696 7.324087 8.676476 7.724953 5.770661 44 H 7.265914 2.101911 2.150991 12.362611 4.910844 45 H 4.092488 8.464439 10.136182 5.635981 7.100397 46 H 2.469773 5.934692 8.094302 5.651522 4.806277 47 H 5.842816 9.923076 11.779223 3.488884 8.902562 48 H 4.861658 7.895903 10.097078 3.487790 7.224949 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494068 17 C 3.548588 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425058 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854234 5.829411 20 C 4.723097 4.816308 2.436797 4.643022 6.144930 21 C 4.797913 2.527942 3.431166 6.002950 5.393954 22 C 3.914108 4.506137 6.162236 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161953 6.512714 24 C 4.940059 5.572659 7.019696 5.312337 3.585327 25 C 5.598240 3.473855 4.010416 6.515955 6.180185 26 C 6.159287 6.718077 8.317131 6.569294 4.720259 27 C 5.225250 5.824682 7.024809 5.364687 4.127750 28 C 7.354407 7.857642 9.422493 7.643534 5.971438 29 C 6.588632 7.106407 8.299045 6.631718 5.513394 30 C 7.537523 8.025856 9.413643 7.669408 6.301427 31 C 8.921441 9.363828 10.722226 8.981413 7.721564 32 H 1.095001 2.806554 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897595 4.203660 3.033422 35 H 2.160560 4.172269 3.510024 1.090488 2.737888 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685905 3.766344 3.750257 39 H 3.735102 3.917189 2.133568 3.577498 4.908418 40 H 5.159418 5.044436 3.426072 5.645908 6.479876 41 H 5.604075 5.735670 3.423559 5.339432 6.999092 42 H 4.942015 2.860816 3.752142 6.229889 5.528749 43 H 4.948869 5.363848 7.158920 5.825761 3.494292 44 H 6.457709 4.456949 4.797637 7.243133 7.037786 45 H 6.334161 6.888188 8.583655 6.863362 4.839142 46 H 4.580909 5.215621 6.173635 4.623113 3.728000 47 H 8.291591 8.765675 10.410315 8.612303 6.866425 48 H 7.060383 7.543545 8.550321 6.972337 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767527 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402153 4.185291 6.869995 4.129251 4.805075 22 C 6.652197 7.247104 1.368375 8.007813 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745814 1.475049 9.258179 9.116979 25 C 4.534317 4.153487 7.384581 5.130855 4.785854 26 C 9.125834 9.106621 2.508050 10.487313 10.473695 27 C 8.099318 7.516239 2.484396 9.395449 8.888559 28 C 10.321828 10.101031 3.778910 11.674714 11.479464 29 C 9.422813 8.687777 3.763815 10.700587 10.047393 30 C 10.454172 9.913477 4.266661 11.770941 11.286169 31 C 11.808171 11.139183 5.704587 13.109488 12.500501 32 H 2.765964 3.846649 4.315004 3.985916 4.811554 33 H 4.123121 4.471001 3.659854 5.449165 5.722602 34 H 2.942018 4.210123 4.680891 4.229875 5.209930 35 H 4.551445 3.774431 4.071500 5.567598 4.933470 36 H 3.381183 2.958793 5.335361 4.156251 3.803235 37 H 4.574382 4.589653 4.290034 5.532066 5.540543 38 H 3.962680 2.851452 4.917951 5.012592 4.165490 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335576 4.693693 7.095117 3.997579 5.204935 43 H 7.567752 8.282184 2.213694 8.914862 9.544958 44 H 5.408565 4.672783 8.125195 5.877515 5.188412 45 H 9.249264 9.498275 2.735438 10.614104 10.840236 46 H 7.330643 6.551154 2.673434 8.581846 7.912472 47 H 11.257848 11.134434 4.655182 12.619677 12.511557 48 H 9.762002 8.771662 4.633878 10.984088 10.096356 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756555 8.826139 0.000000 24 C 7.934567 2.536669 9.768390 0.000000 25 C 2.091530 7.702334 5.217801 8.162966 0.000000 26 C 9.018413 3.022558 11.072188 1.401369 9.328407 27 C 8.100290 3.766764 9.714148 1.400860 7.980601 28 C 10.094738 4.404358 12.174968 2.421965 10.202571 29 C 9.281100 4.948091 10.948982 2.422034 8.982039 30 C 10.212508 5.203010 12.118534 2.791751 10.044362 31 C 11.474856 6.616758 13.395557 4.229693 11.163322 32 H 4.769749 4.230482 4.838649 5.697222 5.924841 33 H 3.245722 3.817286 6.102043 4.692551 3.888682 34 H 2.642746 4.444870 5.188089 5.972088 4.134697 35 H 6.321336 4.870028 5.694107 4.863490 6.510869 36 H 5.984516 5.798457 4.302507 6.375355 6.461747 37 H 6.875137 4.677802 5.930647 5.330812 7.535791 38 H 3.770864 5.622292 5.056986 5.623109 3.250999 39 H 4.680499 7.217182 3.372257 7.354250 4.238033 40 H 4.581415 8.524506 2.163060 9.986851 5.829520 41 H 5.641850 9.388826 2.141541 9.781190 5.300077 42 H 1.081185 6.861990 4.882249 8.273773 3.152447 43 H 7.557580 1.079923 9.796760 2.941684 8.488379 44 H 3.135873 8.551682 5.751255 8.775022 1.080506 45 H 9.162999 2.726934 11.317274 2.161999 9.694903 46 H 7.454924 4.031107 8.803341 2.146696 7.218860 47 H 10.969191 5.068157 13.169611 3.406309 11.139341 48 H 9.610272 5.890340 11.100749 3.406711 9.086211 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805506 6.152554 8.075686 7.531572 8.391765 33 H 5.792727 4.971669 6.892166 6.215987 7.073044 34 H 7.002954 6.439687 8.235336 7.760964 8.568231 35 H 6.183866 4.662483 7.124309 5.845836 6.978322 36 H 7.651083 6.349441 8.708740 7.584982 8.678827 37 H 6.461442 5.534642 7.555075 6.775382 7.690716 38 H 6.962022 5.267241 7.824815 6.357198 7.560729 39 H 8.745054 6.945557 9.631534 8.025165 9.310939 40 H 11.157772 10.230832 12.393540 11.562806 12.578042 41 H 11.162447 9.422360 12.094514 10.502151 11.793640 42 H 9.287858 8.600852 10.443800 9.836352 10.691880 43 H 2.916092 4.304247 4.246767 5.302419 5.276889 44 H 9.947179 8.448664 10.720528 9.341151 10.442388 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398673 3.329164 0.000000 34 H 9.946923 2.562137 1.782539 0.000000 35 H 8.226905 3.061649 4.269610 4.699687 0.000000 36 H 9.963399 2.502391 4.747985 4.521843 1.777480 37 H 9.003317 2.488095 4.909167 4.831488 1.774752 38 H 8.741205 4.038719 2.568015 3.507107 3.450682 39 H 10.467929 4.301061 4.513786 4.670729 3.444614 40 H 13.943082 4.520721 6.127512 4.696260 6.453729 41 H 12.943853 5.785756 6.577198 6.217358 5.484673 42 H 12.000925 4.678422 3.636456 2.534656 6.707179 43 H 6.618953 5.166569 4.632184 5.206710 5.932626 44 H 11.473238 6.864982 4.778306 5.186492 7.124820 45 H 4.587350 6.825798 5.997199 7.006967 6.639288 46 H 4.600700 5.592627 4.468104 5.939814 3.822104 47 H 2.674357 8.951050 7.786860 9.075404 8.139029 48 H 2.673183 8.068002 6.701653 8.300846 6.074222 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963816 4.801232 0.000000 39 H 3.095571 4.632687 2.389881 0.000000 40 H 4.975487 6.200919 5.988354 4.955792 0.000000 41 H 4.460488 6.230148 4.724755 2.501792 4.297665 42 H 6.205217 6.991479 4.582162 5.346225 4.212517 43 H 6.842708 5.654935 6.600621 8.272141 9.365420 44 H 7.148529 8.296894 3.768046 4.598897 6.604833 45 H 7.950815 6.661159 7.482088 9.248867 11.196749 46 H 5.533366 4.945335 4.345958 5.923671 9.468856 47 H 9.689016 8.460592 8.859079 10.691137 13.301385 48 H 7.840474 7.199118 6.449705 8.003788 11.902856 41 42 43 44 45 41 H 0.000000 42 H 6.127868 0.000000 43 H 10.431208 7.513240 0.000000 44 H 5.502915 4.168881 9.341037 0.000000 45 H 11.600605 9.310693 2.267060 10.392981 0.000000 46 H 8.400483 8.022823 4.774072 7.655307 4.295411 47 H 13.147647 11.271468 4.702734 11.667798 2.461253 48 H 10.446530 10.256024 6.322294 9.330823 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611771254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2819 2632. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 2 cycles NFock= 2 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 0.000000751 -0.000003171 -0.000001936 2 9 0.000000498 -0.000002408 -0.000000135 3 9 -0.000000296 0.000001287 0.000000634 4 8 -0.000000334 0.000001399 0.000000669 5 7 0.000000046 -0.000001189 0.000003080 6 7 0.000000225 -0.000000187 -0.000001527 7 7 -0.000000356 0.000000145 0.000003875 8 7 -0.000000005 -0.000001173 0.000005314 9 7 -0.000000511 0.000002761 -0.000001086 10 6 0.000000009 0.000000006 0.000000275 11 6 0.000000150 -0.000000441 -0.000001572 12 6 0.000000195 -0.000001404 0.000001470 13 6 -0.000000095 0.000000355 0.000000374 14 6 -0.000000040 0.000001015 -0.000002748 15 6 0.000000312 -0.000001082 -0.000001690 16 6 0.000000160 -0.000000880 0.000000163 17 6 -0.000000450 0.000001918 0.000000641 18 6 0.000000341 -0.000001110 -0.000001701 19 6 0.000000096 -0.000000594 0.000000216 20 6 -0.000000499 0.000002256 0.000000767 21 6 0.000000185 -0.000001956 0.000003938 22 6 0.000000709 -0.000002760 -0.000001996 23 6 -0.000000227 0.000000978 0.000000548 24 6 0.000000151 -0.000000310 -0.000001595 25 6 -0.000000382 0.000000114 0.000005310 26 6 0.000000261 -0.000001129 -0.000002027 27 6 -0.000000229 0.000001273 -0.000000971 28 6 0.000000175 -0.000000391 -0.000001692 29 6 -0.000000537 0.000002110 -0.000001015 30 6 -0.000000262 0.000001257 -0.000001288 31 6 -0.000000105 0.000002151 -0.000001335 32 1 0.000000408 -0.000001429 -0.000001924 33 1 0.000000202 -0.000001429 0.000001594 34 1 0.000000460 -0.000002597 0.000001031 35 1 -0.000000254 0.000002013 -0.000002402 36 1 -0.000000134 0.000001478 -0.000002693 37 1 0.000000117 0.000000662 -0.000004022 38 1 -0.000000434 0.000001548 0.000001881 39 1 -0.000000635 0.000002895 0.000000825 40 1 0.000000325 -0.000001591 0.000000070 41 1 -0.000000770 0.000003477 0.000000997 42 1 0.000000433 -0.000003136 0.000003470 43 1 0.000000875 -0.000003737 -0.000002075 44 1 -0.000000592 0.000001020 0.000006221 45 1 0.000000647 -0.000002368 -0.000002442 46 1 -0.000000325 0.000001945 -0.000000750 47 1 0.000000368 -0.000000969 -0.000002195 48 1 -0.000000626 0.000003379 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001709 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 0.000000050 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= 1.36D-11 DEPred=-2.98D-12 R=-4.58D+00 Trust test=-4.58D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 Eigenvalues --- 0.00109 0.00264 0.00396 0.00473 0.00610 Eigenvalues --- 0.00903 0.00983 0.01307 0.01483 0.01503 Eigenvalues --- 0.01605 0.01848 0.01954 0.02091 0.02112 Eigenvalues --- 0.02148 0.02154 0.02187 0.02192 0.02197 Eigenvalues --- 0.02204 0.02213 0.02217 0.02239 0.02252 Eigenvalues --- 0.02273 0.02282 0.02301 0.02312 0.02479 Eigenvalues --- 0.02505 0.02651 0.02790 0.02952 0.04100 Eigenvalues --- 0.04890 0.05167 0.05376 0.05639 0.05706 Eigenvalues --- 0.05757 0.05826 0.06715 0.07009 0.07074 Eigenvalues --- 0.07850 0.08457 0.08811 0.09256 0.12293 Eigenvalues --- 0.14211 0.14878 0.15318 0.15966 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16034 0.16049 0.16103 0.16309 0.17303 Eigenvalues --- 0.17750 0.20141 0.20502 0.20877 0.22062 Eigenvalues --- 0.22481 0.22774 0.23095 0.23761 0.24083 Eigenvalues --- 0.24248 0.24611 0.24933 0.25002 0.25161 Eigenvalues --- 0.25464 0.25974 0.26709 0.26953 0.27980 Eigenvalues --- 0.28467 0.29336 0.30387 0.31487 0.31833 Eigenvalues --- 0.32624 0.33759 0.34088 0.34237 0.34557 Eigenvalues --- 0.34575 0.34648 0.34982 0.35086 0.35230 Eigenvalues --- 0.35466 0.35484 0.35529 0.35622 0.35673 Eigenvalues --- 0.35702 0.35903 0.35944 0.36351 0.36691 Eigenvalues --- 0.37244 0.40224 0.41084 0.42225 0.42657 Eigenvalues --- 0.42992 0.43474 0.44420 0.46026 0.46126 Eigenvalues --- 0.46653 0.46833 0.47291 0.47542 0.47700 Eigenvalues --- 0.48172 0.49460 0.50056 0.51069 0.52361 Eigenvalues --- 0.52955 0.53304 0.55466 0.56553 0.60540 Eigenvalues --- 0.63574 0.65935 1.30561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.15193774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08688718D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 0.00000 0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 -0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 -0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 -0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 -0.00000 0.00000 0.00000 0.00000 3.14173 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 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D3 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90018 0.00000 0.00000 -0.00000 -0.00000 -2.90019 D6 -0.82132 -0.00000 0.00000 -0.00000 -0.00000 -0.82132 D7 1.30076 0.00000 0.00000 -0.00000 -0.00000 1.30076 D8 3.02895 0.00000 0.00000 0.00001 0.00001 3.02896 D9 0.01402 0.00000 0.00000 -0.00000 -0.00000 0.01402 D10 -1.01988 0.00000 0.00000 0.00001 0.00001 -1.01987 D11 1.05747 0.00000 0.00000 0.00001 0.00001 1.05748 D12 3.12682 0.00000 0.00000 0.00001 0.00001 3.12683 D13 1.96647 0.00000 0.00000 0.00002 0.00002 1.96649 D14 -2.23936 0.00000 0.00000 0.00002 0.00002 -2.23934 D15 -0.17001 0.00000 0.00000 0.00002 0.00002 -0.16999 D16 -0.01983 -0.00000 0.00000 0.00000 0.00000 -0.01983 D17 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D18 -3.01906 -0.00000 0.00000 -0.00001 -0.00001 -3.01907 D19 0.12972 -0.00000 0.00000 -0.00001 -0.00001 0.12971 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D22 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00053 D23 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13231 -0.00000 0.00000 0.00000 0.00000 3.13231 D26 0.01601 0.00000 0.00000 -0.00000 -0.00000 0.01601 D27 -3.13318 -0.00000 0.00000 -0.00000 -0.00000 -3.13318 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 -0.92888 0.00000 0.00000 0.00001 0.00001 -0.92887 D31 1.22447 0.00000 0.00000 0.00001 0.00001 1.22447 D32 -3.00921 0.00000 0.00000 0.00001 0.00001 -3.00920 D33 -2.99496 0.00000 0.00000 0.00001 0.00001 -2.99495 D34 -0.84162 0.00000 0.00000 0.00001 0.00001 -0.84161 D35 1.20789 0.00000 0.00000 0.00001 0.00001 1.20790 D36 1.16506 0.00000 0.00000 0.00001 0.00001 1.16507 D37 -2.96478 0.00000 0.00000 0.00001 0.00001 -2.96477 D38 -0.91527 -0.00000 0.00000 0.00001 0.00001 -0.91526 D39 1.29053 0.00000 0.00000 0.00000 0.00000 1.29053 D40 -0.78989 0.00000 0.00000 0.00000 0.00000 -0.78989 D41 -2.90117 0.00000 0.00000 0.00000 0.00000 -2.90117 D42 -2.94490 -0.00000 0.00000 0.00000 0.00000 -2.94490 D43 1.25786 -0.00000 0.00000 0.00000 0.00000 1.25786 D44 -0.85342 0.00000 0.00000 0.00000 0.00000 -0.85341 D45 -0.83210 0.00000 0.00000 0.00000 0.00000 -0.83210 D46 -2.91253 0.00000 0.00000 0.00000 0.00000 -2.91252 D47 1.25938 0.00000 0.00000 0.00000 0.00000 1.25939 D48 -3.04268 0.00000 0.00000 0.00000 0.00000 -3.04268 D49 0.10015 0.00000 0.00000 0.00000 0.00000 0.10015 D50 1.18218 0.00000 0.00000 0.00000 0.00000 1.18219 D51 -1.95817 -0.00000 0.00000 0.00000 0.00000 -1.95817 D52 -0.93663 0.00000 0.00000 0.00000 0.00000 -0.93663 D53 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 D54 1.10610 -0.00000 0.00000 0.00000 0.00000 1.10610 D55 -0.99505 -0.00000 0.00000 0.00000 0.00000 -0.99505 D56 -3.08737 -0.00000 0.00000 0.00000 0.00000 -3.08737 D57 -1.06305 0.00000 0.00000 0.00000 0.00000 -1.06305 D58 3.11899 0.00000 0.00000 0.00000 0.00000 3.11899 D59 1.02667 0.00000 0.00000 0.00000 0.00000 1.02667 D60 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D61 1.05316 0.00000 0.00000 0.00000 0.00000 1.05316 D62 -1.03916 0.00000 0.00000 0.00000 0.00000 -1.03916 D63 1.86192 -0.00000 0.00000 -0.00000 -0.00000 1.86191 D64 -1.28302 0.00000 0.00000 0.00000 0.00000 -1.28302 D65 -2.25662 -0.00000 0.00000 -0.00000 -0.00000 -2.25663 D66 0.88163 0.00000 0.00000 0.00000 0.00000 0.88163 D67 -0.17297 0.00000 0.00000 -0.00000 -0.00000 -0.17297 D68 2.96528 0.00000 0.00000 0.00000 0.00000 2.96528 D69 0.00760 -0.00000 0.00000 -0.00000 -0.00000 0.00760 D70 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D71 -3.13517 0.00000 0.00000 -0.00000 -0.00000 -3.13517 D72 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D74 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00766 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13276 D77 3.13596 -0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 0.00000 0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95712 -0.00000 0.00000 -0.00003 -0.00003 -2.95715 D90 0.18454 -0.00000 0.00000 -0.00003 -0.00003 0.18451 D91 0.19263 -0.00000 0.00000 -0.00003 -0.00003 0.19260 D92 -2.94890 -0.00000 0.00000 -0.00003 -0.00003 -2.94892 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 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02108 0.00000 0.00000 -0.00000 -0.00000 0.02108 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 -0.00000 0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.062057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757905 -1.550579 2.613059 2 9 0 -3.555504 -0.924489 1.740375 3 9 0 -6.938743 -0.986757 -1.491322 4 8 0 -0.783486 0.306932 -1.221753 5 7 0 -2.203934 2.004662 0.784556 6 7 0 1.569242 -1.036897 0.238646 7 7 0 -1.994792 2.742631 -0.325227 8 7 0 -3.829899 3.466271 0.764825 9 7 0 8.696931 0.780194 -1.731227 10 6 0 -1.506684 -0.179446 -0.116637 11 6 0 -0.867548 -1.537795 0.291027 12 6 0 -1.387863 0.834089 1.047015 13 6 0 -2.976270 -0.397499 -0.489795 14 6 0 -0.783495 -2.491110 -0.903688 15 6 0 0.498763 -1.349448 0.899621 16 6 0 -3.934638 -0.764440 0.453133 17 6 0 -3.420286 -0.237472 -1.803048 18 6 0 2.669157 -0.932612 1.066606 19 6 0 -5.270057 -0.968561 0.152862 20 6 0 -4.752041 -0.433268 -2.158130 21 6 0 -3.306778 2.438562 1.412972 22 6 0 2.416278 -1.173665 2.389632 23 6 0 -5.651815 -0.795545 -1.168957 24 6 0 3.973950 -0.574160 0.479411 25 6 0 -2.993638 3.608028 -0.292545 26 6 0 5.158120 -0.666353 1.223105 27 6 0 4.034357 -0.132081 -0.848492 28 6 0 6.375389 -0.316875 0.660554 29 6 0 5.247178 0.218406 -1.422424 30 6 0 6.421053 0.127679 -0.666445 31 6 0 7.681721 0.489105 -1.256159 32 1 0 -1.519438 -1.969362 1.057719 33 1 0 -0.343553 1.144343 1.131939 34 1 0 -1.718968 0.407360 1.993643 35 1 0 -0.125213 -2.073259 -1.666072 36 1 0 -1.773568 -2.651015 -1.336593 37 1 0 -0.383522 -3.455334 -0.583072 38 1 0 -1.026602 1.241772 -1.341652 39 1 0 -2.695075 0.039479 -2.559116 40 1 0 -5.980301 -1.249128 0.920346 41 1 0 -5.093607 -0.310056 -3.178659 42 1 0 -3.674843 1.985500 2.323040 43 1 0 3.095581 -1.143331 3.228596 44 1 0 -3.115186 4.364806 -1.054126 45 1 0 5.135373 -1.024828 2.246396 46 1 0 3.117514 -0.064916 -1.422033 47 1 0 7.289580 -0.391418 1.238454 48 1 0 5.290857 0.562698 -2.449581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445117 0.000000 3 F 8.740837 4.679107 0.000000 4 O 4.531227 4.239656 6.295513 0.000000 5 N 4.975505 3.364559 6.045380 2.987513 0.000000 6 N 2.561245 5.341427 8.682229 3.077981 4.877084 7 N 5.885789 4.488908 6.301647 2.864201 1.349057 8 N 7.045048 4.506191 5.880864 4.817525 2.186425 9 N 9.345237 12.848351 15.737025 9.505885 11.254214 10 C 3.802579 2.863782 5.661164 1.407430 2.463460 11 C 2.834448 3.114781 6.351364 2.387172 3.818180 12 C 3.569798 2.876111 6.369529 2.406340 1.450895 13 C 4.990126 2.363660 4.129343 2.416669 2.826808 14 C 3.953230 4.138769 6.363605 2.816062 5.007972 15 C 1.744557 4.162276 7.820783 2.981272 4.309044 16 C 5.225252 1.351425 3.585384 3.725968 3.282241 17 C 6.219609 3.611942 3.610837 2.754450 3.633507 18 C 2.535012 6.261026 9.942720 4.323633 5.696854 19 C 6.536638 2.337056 2.342687 4.862691 4.317430 20 C 7.373746 4.107473 2.352159 4.144167 4.593011 21 C 5.820232 3.388092 5.775717 4.225237 1.341433 22 C 1.715280 6.012138 10.129815 5.047054 5.833042 23 C 7.480524 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642345 11.096887 5.128692 6.701469 25 C 7.009125 4.999216 6.173569 4.079882 2.086759 26 C 4.698480 8.732780 12.401808 6.498253 7.843881 27 C 4.972888 8.058296 11.025091 4.852182 6.793290 28 C 6.073749 10.007889 13.503533 7.428439 8.888739 29 C 6.290310 9.423201 12.245564 6.034651 7.973741 30 C 6.755956 10.316566 13.431550 7.228131 8.945326 31 C 8.189652 11.715490 14.696648 8.467237 10.207233 32 H 2.789400 2.388167 6.068936 3.304411 4.041783 33 H 3.266424 3.868706 7.410777 2.536664 2.078904 34 H 3.217468 2.282724 6.429198 3.350221 2.061178 35 H 4.400461 4.968948 6.901827 2.509193 5.191926 36 H 4.818617 3.952710 5.428879 3.121362 5.134180 37 H 3.891813 4.676008 7.063265 3.836995 5.915730 38 H 5.159596 4.537281 6.319980 0.973348 2.547326 39 H 6.418937 4.489454 4.494671 2.348243 3.909387 40 H 6.954105 2.580209 2.608369 5.832392 4.986636 41 H 8.326049 5.190393 2.590282 4.773604 5.423578 42 H 5.677783 2.970147 5.834099 4.872689 2.128586 43 H 2.451421 6.819063 11.090076 6.079147 6.630840 44 H 7.964977 5.998313 6.591658 4.683083 3.127525 45 H 4.424147 8.706174 12.639472 6.988171 8.073426 46 H 4.904785 7.434303 10.098658 3.923797 6.121274 47 H 6.774657 10.869772 14.500044 8.468453 9.801736 48 H 7.116454 9.900785 12.364553 6.202469 8.289197 6 7 8 9 10 6 N 0.000000 7 N 5.225430 0.000000 8 N 7.050256 2.253771 0.000000 9 N 7.614865 10.960882 13.052462 0.000000 10 C 3.212906 2.969898 4.411979 10.375045 0.000000 11 C 2.488290 4.469060 5.834439 10.046982 1.555569 12 C 3.591451 2.427744 3.601604 10.460621 1.547727 13 C 4.647702 3.294054 4.151080 11.797955 1.531822 14 C 2.992496 5.403138 6.896006 10.063037 2.546810 15 C 1.296341 4.946026 6.476622 8.869424 2.534462 16 C 5.514792 4.082694 4.243470 12.911772 2.561604 17 C 5.450045 3.618978 4.525424 12.160088 2.551318 18 C 1.380655 6.098937 7.853596 6.862625 4.405108 19 C 6.840178 4.972813 4.702795 14.201573 3.854647 20 C 6.787305 4.587841 4.959880 13.510350 3.842455 21 C 6.101920 2.198886 1.322852 12.518994 3.526189 22 C 2.315797 6.493486 7.948819 7.761807 4.760198 23 C 7.360928 5.157943 5.022146 14.445954 4.320771 24 C 2.460633 6.875640 8.792417 5.387740 5.527063 25 C 6.532792 1.321996 1.355529 12.113458 4.072706 26 C 3.739854 8.073577 9.903185 4.831538 6.815540 27 C 2.842069 6.699882 8.797582 4.832293 5.589364 28 C 4.878062 8.966174 10.884437 3.509093 7.921489 29 C 4.226364 7.747366 9.885647 3.508812 6.890429 30 C 5.071045 8.819345 10.875511 2.595989 7.952712 31 C 6.474993 9.978974 12.060900 1.158047 9.282902 32 H 3.328711 4.933698 5.913553 10.941320 2.140811 33 H 3.035550 2.721111 4.204846 9.490030 2.159684 34 H 3.997276 3.302533 3.914455 11.068180 2.200610 35 H 2.751940 5.337226 7.093683 9.272360 2.809935 36 H 4.032509 5.492105 6.787167 11.025438 2.769146 37 H 3.215174 6.409169 7.848755 10.085266 3.494352 38 H 3.798431 2.055016 4.152603 9.742275 1.936750 39 H 5.212529 3.575987 4.907067 11.446041 2.725051 40 H 7.583229 5.776666 5.184920 15.052246 4.715167 41 H 7.523286 5.202272 5.604344 13.909085 4.717950 42 H 6.401563 3.226319 2.155171 13.074810 3.916623 43 H 3.358696 7.324087 8.676455 7.724954 5.770658 44 H 7.265915 2.101911 2.150991 12.362606 4.910844 45 H 4.092492 8.464410 10.136129 5.635981 7.100388 46 H 2.469767 5.934727 8.094330 5.651522 4.806286 47 H 5.842818 9.923050 11.779172 3.488884 8.902554 48 H 4.861654 7.895927 10.097095 3.487790 7.224954 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059866 0.000000 15 C 1.507537 2.889449 3.861675 2.489880 0.000000 16 C 3.167238 3.064972 1.393639 3.840841 4.494066 17 C 3.548586 3.660853 1.395490 3.583351 4.888748 18 C 3.670975 4.425046 5.880441 4.269870 2.216359 19 C 4.441306 4.372698 2.449607 4.854245 5.829409 20 C 4.723096 4.816310 2.436797 4.643026 6.144930 21 C 4.797918 2.527942 3.431180 6.002961 5.393949 22 C 3.914108 4.506127 6.162232 4.777046 2.434727 23 C 5.056847 5.074202 2.788950 5.161962 6.512713 24 C 4.940059 5.572645 7.019696 5.312339 3.585327 25 C 5.598242 3.473855 4.010418 6.515958 6.180185 26 C 6.159290 6.718052 8.317127 6.569305 4.720261 27 C 5.225248 5.824680 7.024814 5.364677 4.127748 28 C 7.354409 7.857617 9.422490 7.643544 5.971440 29 C 6.588629 7.106403 8.299050 6.631710 5.513393 30 C 7.537523 8.025841 9.413644 7.669410 6.301427 31 C 8.921442 9.363812 10.722228 8.981415 7.721564 32 H 1.095001 2.806557 2.643466 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189731 2.642434 34 H 2.721662 1.089878 2.897597 4.203661 3.033412 35 H 2.160560 4.172265 3.510032 1.090488 2.737887 36 H 2.170087 4.239847 2.691077 1.092347 3.443576 37 H 2.162241 4.697343 4.010162 1.092017 2.722419 38 H 3.227527 2.449988 2.685903 3.766341 3.750261 39 H 3.735099 3.917191 2.133567 3.577494 4.908419 40 H 5.159420 5.044435 3.426072 5.645920 6.479874 41 H 5.604074 5.735672 3.423559 5.339434 6.999093 42 H 4.942023 2.860816 3.752163 6.229905 5.528742 43 H 4.948869 5.363838 7.158915 5.825763 3.494291 44 H 6.457710 4.456950 4.797636 7.243135 7.037787 45 H 6.334166 6.888156 8.583649 6.863382 4.839146 46 H 4.580903 5.215633 6.173645 4.623091 3.727996 47 H 8.291594 8.765645 10.410310 8.612318 6.866427 48 H 7.060379 7.543549 8.550329 6.972322 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634361 6.767530 0.000000 19 C 1.383897 2.789575 7.991705 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402164 4.185311 6.869977 4.129265 4.805097 22 C 6.652189 7.247103 1.368375 8.007805 8.521450 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910921 7.745819 1.475049 9.258177 9.116984 25 C 4.534313 4.153494 7.384576 5.130851 4.785860 26 C 9.125827 9.106623 2.508051 10.487307 10.473698 27 C 8.099320 7.516249 2.484395 9.395453 8.888569 28 C 10.321821 10.101034 3.778910 11.674710 11.479469 29 C 9.422815 8.687787 3.763815 10.700591 10.047404 30 C 10.454170 9.913484 4.266662 11.770941 11.286178 31 C 11.808169 11.139191 5.704587 13.109489 12.500511 32 H 2.765963 3.846642 4.315004 3.985914 4.811547 33 H 4.123121 4.471001 3.659840 5.449165 5.722602 34 H 2.942019 4.210125 4.680872 4.229877 5.209933 35 H 4.551456 3.774438 4.071500 5.567611 4.933480 36 H 3.381199 2.958792 5.335362 4.156267 3.803238 37 H 4.574391 4.589653 4.290037 5.532076 5.540545 38 H 3.962677 2.851451 4.917956 5.012589 4.165488 39 H 3.355063 1.083638 6.547199 3.873177 2.148345 40 H 2.153589 3.872209 8.656484 1.082680 3.413394 41 H 3.839217 2.167389 8.869632 3.400558 1.083203 42 H 3.335598 4.693720 7.095093 3.997606 5.204966 43 H 7.567743 8.282182 2.213694 8.914851 9.544955 44 H 5.408558 4.672786 8.125194 5.877507 5.188413 45 H 9.249253 9.498275 2.735439 10.614095 10.840237 46 H 7.330650 6.551166 2.673433 8.581854 7.912485 47 H 11.257839 11.134436 4.655183 12.619670 12.511561 48 H 9.762008 8.771675 4.633878 10.984095 10.096370 21 22 23 24 25 21 C 0.000000 22 C 6.837793 0.000000 23 C 4.756575 8.826134 0.000000 24 C 7.934547 2.536669 9.768392 0.000000 25 C 2.091530 7.702327 5.217801 8.162959 0.000000 26 C 9.018372 3.022556 11.072187 1.401370 9.328381 27 C 8.100290 3.766766 9.714155 1.400860 7.980615 28 C 10.094698 4.404357 12.174969 2.421965 10.202545 29 C 9.281095 4.948093 10.948990 2.422034 8.982050 30 C 10.212485 5.203011 12.118539 2.791751 10.044354 31 C 11.474832 6.616759 13.395563 4.229693 11.163312 32 H 4.769757 4.230483 4.838643 5.697222 5.924842 33 H 3.245718 3.817278 6.102043 4.692534 3.888683 34 H 2.642745 4.444851 5.188092 5.972068 4.134696 35 H 6.321344 4.870028 5.694120 4.863490 6.510872 36 H 5.984533 5.798459 4.302519 6.375356 6.461751 37 H 6.875146 4.677805 5.930653 5.330816 7.535794 38 H 3.770870 5.622298 5.056982 5.623113 3.251003 39 H 4.680520 7.217184 3.372257 7.354257 4.238045 40 H 4.581426 8.524496 2.163060 9.986848 5.829513 41 H 5.641874 9.388826 2.141541 9.781197 5.300085 42 H 1.081185 6.861961 4.882281 8.273746 3.152447 43 H 7.557555 1.079923 9.796752 2.941684 8.488371 44 H 3.135873 8.551679 5.751251 8.775020 1.080506 45 H 9.162945 2.726930 11.317271 2.161999 9.694864 46 H 7.454944 4.031109 8.803351 2.146695 7.218895 47 H 10.969140 5.068155 13.169610 3.406309 11.139304 48 H 9.610281 5.890343 11.100760 3.406711 9.086236 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805510 6.152551 8.075689 7.531569 8.391765 33 H 5.792696 4.971666 6.892136 6.215980 7.073025 34 H 7.002923 6.439680 8.235305 7.760954 8.568210 35 H 6.183876 4.662471 7.124317 5.845826 6.978322 36 H 7.651093 6.349431 8.708749 7.584974 8.678828 37 H 6.461461 5.534629 7.555092 6.775372 7.690720 38 H 6.962018 5.267256 7.824812 6.357210 7.560732 39 H 8.745059 6.945569 9.631541 8.025177 9.310949 40 H 11.157764 10.230834 12.393533 11.562807 12.578040 41 H 11.162453 9.422372 12.094522 10.502165 11.793652 42 H 9.287810 8.600845 10.443752 9.836340 10.691849 43 H 2.916088 4.304251 4.246765 5.302423 5.276891 44 H 9.947157 8.448683 10.720507 9.341168 10.442385 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398653 3.329170 0.000000 34 H 9.946902 2.562142 1.782539 0.000000 35 H 8.226905 3.061649 4.269602 4.699685 0.000000 36 H 9.963400 2.502392 4.747982 4.521848 1.777480 37 H 9.003322 2.488095 4.909164 4.831488 1.774752 38 H 8.741208 4.038719 2.568015 3.507108 3.450678 39 H 10.467940 4.301053 4.513786 4.670732 3.444616 40 H 13.943080 4.520720 6.127512 4.696262 6.453744 41 H 12.943867 5.785748 6.577199 6.217361 5.484683 42 H 12.000893 4.678433 3.636449 2.534655 6.707191 43 H 6.618955 5.166569 4.632177 5.206691 5.932626 44 H 11.473233 6.864982 4.778307 5.186492 7.124823 45 H 4.587350 6.825804 5.997161 7.006927 6.639305 46 H 4.600700 5.592621 4.468117 5.939819 3.822077 47 H 2.674358 8.951054 7.786824 9.075367 8.139042 48 H 2.673183 8.067998 6.701654 8.300844 6.074205 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963808 4.801229 0.000000 39 H 3.095561 4.632682 2.389880 0.000000 40 H 4.975506 6.200931 5.988351 4.955792 0.000000 41 H 4.460488 6.230148 4.724753 2.501792 4.297665 42 H 6.205242 6.991492 4.582170 5.346250 4.212541 43 H 6.842709 5.654939 6.600627 8.272143 9.365407 44 H 7.148529 8.296895 3.768049 4.598906 6.604822 45 H 7.950834 6.661190 7.482078 9.248870 11.196737 46 H 5.533344 4.945305 4.345986 5.923686 9.468862 47 H 9.689030 8.460617 8.859071 10.691143 13.301376 48 H 7.840459 7.199098 6.449724 8.003803 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127901 0.000000 43 H 10.431206 7.513206 0.000000 44 H 5.502920 4.168881 9.341034 0.000000 45 H 11.600610 9.310631 2.267049 10.392945 0.000000 46 H 8.400497 8.022836 4.774077 7.655348 4.295411 47 H 13.147655 11.271408 4.702730 11.667765 2.461253 48 H 10.446547 10.256025 6.322299 9.330856 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612632738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2814. 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 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000790 -0.000003143 -0.000002008 2 9 0.000000557 -0.000002426 -0.000000152 3 9 -0.000000328 0.000001266 0.000000605 4 8 -0.000000285 0.000001402 0.000000611 5 7 0.000000106 -0.000001140 0.000003132 6 7 0.000000046 -0.000000204 -0.000001513 7 7 -0.000000408 0.000000345 0.000004094 8 7 -0.000000154 -0.000001271 0.000005254 9 7 -0.000000542 0.000002706 -0.000001089 10 6 -0.000000085 0.000000088 0.000000236 11 6 0.000000340 -0.000000479 -0.000001529 12 6 0.000000199 -0.000001437 0.000001467 13 6 -0.000000018 0.000000281 0.000000448 14 6 -0.000000044 0.000001089 -0.000002677 15 6 0.000000213 -0.000001099 -0.000001707 16 6 0.000000210 -0.000000853 0.000000139 17 6 -0.000000439 0.000001911 0.000000624 18 6 0.000000574 -0.000001081 -0.000001566 19 6 0.000000030 -0.000000610 0.000000168 20 6 -0.000000513 0.000002245 0.000000711 21 6 0.000000136 -0.000001951 0.000003846 22 6 0.000000606 -0.000002742 -0.000002067 23 6 -0.000000199 0.000000994 0.000000649 24 6 0.000000097 -0.000000343 -0.000001582 25 6 -0.000000172 0.000000041 0.000005186 26 6 0.000000309 -0.000001091 -0.000002068 27 6 -0.000000091 0.000001340 -0.000001023 28 6 0.000000215 -0.000000317 -0.000002044 29 6 -0.000000329 0.000002116 -0.000000934 30 6 -0.000000221 0.000001236 -0.000001284 31 6 -0.000000408 0.000002126 -0.000001174 32 1 0.000000388 -0.000001456 -0.000001875 33 1 0.000000206 -0.000001448 0.000001602 34 1 0.000000449 -0.000002568 0.000001054 35 1 -0.000000276 0.000001982 -0.000002408 36 1 -0.000000177 0.000001480 -0.000002725 37 1 0.000000098 0.000000640 -0.000004034 38 1 -0.000000443 0.000001531 0.000001887 39 1 -0.000000663 0.000002930 0.000000811 40 1 0.000000332 -0.000001600 0.000000069 41 1 -0.000000757 0.000003484 0.000000995 42 1 0.000000419 -0.000003181 0.000003474 43 1 0.000000901 -0.000003761 -0.000002032 44 1 -0.000000625 0.000001046 0.000006241 45 1 0.000000650 -0.000002419 -0.000002350 46 1 -0.000000348 0.000001972 -0.000000784 47 1 0.000000310 -0.000001005 -0.000002167 48 1 -0.000000656 0.000003373 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001710 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 0.000000045 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= -1.64D-11 DEPred=-1.06D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 Eigenvalues --- 0.00115 0.00268 0.00327 0.00472 0.00595 Eigenvalues --- 0.00902 0.00985 0.01324 0.01488 0.01508 Eigenvalues --- 0.01611 0.01850 0.01960 0.02091 0.02112 Eigenvalues --- 0.02148 0.02154 0.02187 0.02192 0.02196 Eigenvalues --- 0.02204 0.02213 0.02217 0.02239 0.02250 Eigenvalues --- 0.02273 0.02282 0.02304 0.02312 0.02486 Eigenvalues --- 0.02506 0.02660 0.02787 0.02978 0.04100 Eigenvalues --- 0.04900 0.05177 0.05377 0.05638 0.05705 Eigenvalues --- 0.05752 0.05836 0.06721 0.07029 0.07213 Eigenvalues --- 0.07857 0.08473 0.08817 0.09263 0.12375 Eigenvalues --- 0.14383 0.14999 0.15290 0.15969 0.15996 Eigenvalues --- 0.16000 0.16002 0.16007 0.16007 0.16018 Eigenvalues --- 0.16036 0.16049 0.16105 0.16315 0.17304 Eigenvalues --- 0.17753 0.20344 0.20510 0.21043 0.22058 Eigenvalues --- 0.22498 0.22764 0.23088 0.23752 0.24099 Eigenvalues --- 0.24245 0.24589 0.24929 0.25004 0.25194 Eigenvalues --- 0.25467 0.25979 0.26696 0.26942 0.27997 Eigenvalues --- 0.28593 0.29327 0.30405 0.31444 0.31921 Eigenvalues --- 0.32601 0.33847 0.34080 0.34229 0.34565 Eigenvalues --- 0.34576 0.34654 0.34990 0.35117 0.35253 Eigenvalues --- 0.35469 0.35485 0.35544 0.35626 0.35689 Eigenvalues --- 0.35712 0.35904 0.35946 0.36373 0.36656 Eigenvalues --- 0.37252 0.40214 0.41200 0.42234 0.42770 Eigenvalues --- 0.43063 0.43500 0.44461 0.46067 0.46267 Eigenvalues --- 0.46643 0.46885 0.47308 0.47544 0.47697 Eigenvalues --- 0.48172 0.49500 0.50319 0.51151 0.52319 Eigenvalues --- 0.52962 0.53310 0.55496 0.56556 0.60642 Eigenvalues --- 0.63561 0.65929 1.30597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.01991534D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14521489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 0.00000 0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 -0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 -0.00000 0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A84 3.14173 -0.00000 0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D3 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D5 -2.90019 -0.00000 0.00000 0.00000 0.00000 -2.90018 D6 -0.82132 0.00000 0.00000 0.00000 0.00000 -0.82132 D7 1.30076 0.00000 0.00000 0.00000 0.00000 1.30076 D8 3.02896 -0.00000 0.00000 -0.00001 -0.00001 3.02895 D9 0.01402 -0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01987 -0.00000 0.00000 -0.00001 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D102 0.02108 -0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00804 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.763261D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550571 2.613067 2 9 0 -3.555506 -0.924491 1.740376 3 9 0 -6.938737 -0.986763 -1.491329 4 8 0 -0.783482 0.306934 -1.221744 5 7 0 -2.203939 2.004666 0.784556 6 7 0 1.569243 -1.036892 0.238652 7 7 0 -1.994785 2.742639 -0.325222 8 7 0 -3.829919 3.466259 0.764797 9 7 0 8.696931 0.780185 -1.731238 10 6 0 -1.506683 -0.179443 -0.116630 11 6 0 -0.867547 -1.537790 0.291039 12 6 0 -1.387868 0.834095 1.047021 13 6 0 -2.976268 -0.397498 -0.489792 14 6 0 -0.783497 -2.491110 -0.903673 15 6 0 0.498765 -1.349441 0.899629 16 6 0 -3.934637 -0.764442 0.453133 17 6 0 -3.420281 -0.237471 -1.803046 18 6 0 2.669161 -0.932608 1.066609 19 6 0 -5.270055 -0.968565 0.152858 20 6 0 -4.752034 -0.433269 -2.158131 21 6 0 -3.306799 2.438554 1.412952 22 6 0 2.416284 -1.173660 2.389635 23 6 0 -5.651810 -0.795549 -1.168962 24 6 0 3.973953 -0.574159 0.479411 25 6 0 -2.993641 3.608026 -0.292558 26 6 0 5.158127 -0.666384 1.223092 27 6 0 4.034354 -0.132052 -0.848483 28 6 0 6.375396 -0.316907 0.660539 29 6 0 5.247174 0.218434 -1.422418 30 6 0 6.421054 0.127676 -0.666450 31 6 0 7.681722 0.489100 -1.256167 32 1 0 -1.519436 -1.969354 1.057734 33 1 0 -0.343559 1.144350 1.131949 34 1 0 -1.718977 0.407368 1.993648 35 1 0 -0.125216 -2.073262 -1.666060 36 1 0 -1.773571 -2.651015 -1.336575 37 1 0 -0.383525 -3.455333 -0.583054 38 1 0 -1.026597 1.241775 -1.341644 39 1 0 -2.695069 0.039483 -2.559112 40 1 0 -5.980301 -1.249134 0.920340 41 1 0 -5.093598 -0.310057 -3.178662 42 1 0 -3.674876 1.985487 2.323013 43 1 0 3.095590 -1.143327 3.228598 44 1 0 -3.115182 4.364804 -1.054139 45 1 0 5.135384 -1.024883 2.246375 46 1 0 3.117507 -0.064863 -1.422015 47 1 0 7.289591 -0.391475 1.238429 48 1 0 5.290848 0.562749 -2.449567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531225 4.239655 6.295513 0.000000 5 N 4.975512 3.364564 6.045380 2.987512 0.000000 6 N 2.561245 5.341429 8.682227 3.077977 4.877088 7 N 5.885791 4.488918 6.301659 2.864204 1.349057 8 N 7.045060 4.506189 5.880838 4.817515 2.186425 9 N 9.345236 12.848355 15.737019 9.505881 11.254222 10 C 3.802582 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351363 2.387172 3.818180 12 C 3.569804 2.876112 6.369529 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826809 14 C 3.953229 4.138759 6.363598 2.816064 5.007971 15 C 1.744557 4.162277 7.820783 2.981269 4.309047 16 C 5.225259 1.351425 3.585384 3.725968 3.282243 17 C 6.219613 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261031 9.942720 4.323629 5.696862 19 C 6.536646 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144167 4.593008 21 C 5.820246 3.388087 5.775692 4.225229 1.341433 22 C 1.715280 6.012146 10.129819 5.047051 5.833052 23 C 7.480530 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642350 11.096885 5.128688 6.701477 25 C 7.009131 4.999222 6.173567 4.079876 2.086759 26 C 4.698480 8.732789 12.401808 6.498253 7.843904 27 C 4.972887 8.058295 11.025085 4.852173 6.793281 28 C 6.073749 10.007898 13.503532 7.428439 8.888761 29 C 6.290310 9.423201 12.245557 6.034643 7.973734 30 C 6.755955 10.316570 13.431545 7.228127 8.945334 31 C 8.189651 11.715494 14.696642 8.467234 10.207241 32 H 2.789400 2.388163 6.068940 3.304411 4.041782 33 H 3.266427 3.868707 7.410777 2.536665 2.078904 34 H 3.217480 2.282725 6.429196 3.350222 2.061178 35 H 4.400460 4.968940 6.901817 2.509197 5.191927 36 H 4.818616 3.952696 5.428869 3.121366 5.134178 37 H 3.891810 4.675998 7.063257 3.836997 5.915730 38 H 5.159593 4.537283 6.319983 0.973348 2.547325 39 H 6.418939 4.489454 4.494670 2.348243 3.909382 40 H 6.954113 2.580210 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423575 42 H 5.677803 2.970133 5.834061 4.872679 2.128586 43 H 2.451421 6.819074 11.090083 6.079145 6.630852 44 H 7.964981 5.998320 6.591660 4.683079 3.127525 45 H 4.424147 8.706187 12.639473 6.988174 8.073459 46 H 4.904785 7.434297 10.098651 3.923781 6.121249 47 H 6.774656 10.869783 14.500043 8.468455 9.801765 48 H 7.116453 9.900782 12.364544 6.202457 8.289180 6 7 8 9 10 6 N 0.000000 7 N 5.225428 0.000000 8 N 7.050258 2.253771 0.000000 9 N 7.614865 10.960880 13.052476 0.000000 10 C 3.212906 2.969902 4.411970 10.375046 0.000000 11 C 2.488290 4.469062 5.834432 10.046982 1.555570 12 C 3.591456 2.427744 3.601604 10.460630 1.547727 13 C 4.647700 3.294063 4.151064 11.797952 1.531821 14 C 2.992497 5.403143 6.895993 10.063038 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514792 4.082705 4.243457 12.911772 2.561604 17 C 5.450041 3.618985 4.525399 12.160082 2.551318 18 C 1.380655 6.098937 7.853608 6.862625 4.405109 19 C 6.840177 4.972825 4.702778 14.201571 3.854647 20 C 6.787302 4.587850 4.959851 13.510343 3.842455 21 C 6.101925 2.198886 1.322852 12.519012 3.526180 22 C 2.315797 6.493488 7.948836 7.761806 4.760200 23 C 7.360925 5.157955 5.022122 14.445949 4.320771 24 C 2.460633 6.875639 8.792431 5.387740 5.527064 25 C 6.532790 1.321996 1.355529 12.113461 4.072703 26 C 3.739852 8.073591 9.903219 4.831538 6.815546 27 C 2.842072 6.699863 8.797573 4.832293 5.589360 28 C 4.878060 8.966185 10.884469 3.509093 7.921493 29 C 4.226366 7.747349 9.885640 3.508811 6.890426 30 C 5.071045 8.819343 10.875525 2.595989 7.952713 31 C 6.474993 9.978972 12.060914 1.158047 9.282903 32 H 3.328711 4.933700 5.913546 10.941319 2.140811 33 H 3.035557 2.721108 4.204851 9.490042 2.159684 34 H 3.997285 3.302533 3.914456 11.068193 2.200611 35 H 2.751941 5.337232 7.093672 9.272361 2.809936 36 H 4.032510 5.492110 6.787147 11.025439 2.769145 37 H 3.215176 6.409173 7.848743 10.085267 3.494352 38 H 3.798426 2.055017 4.152594 9.742270 1.936750 39 H 5.212525 3.575991 4.907041 11.446033 2.725052 40 H 7.583228 5.776678 5.184907 15.052247 4.715167 41 H 7.523281 5.202279 5.604312 13.909074 4.717950 42 H 6.401572 3.226319 2.155171 13.074835 3.916611 43 H 3.358696 7.324089 8.676477 7.724952 5.770661 44 H 7.265911 2.101911 2.150991 12.362603 4.910843 45 H 4.092489 8.464434 10.136177 5.635981 7.100396 46 H 2.469773 5.934690 8.094300 5.651521 4.806277 47 H 5.842816 9.923070 11.779216 3.488884 8.902560 48 H 4.861658 7.895898 10.097073 3.487790 7.224948 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840832 4.494067 17 C 3.548588 3.660852 1.395490 3.583349 4.888748 18 C 3.670975 4.425055 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854236 5.829410 20 C 4.723097 4.816308 2.436798 4.643023 6.144930 21 C 4.797912 2.527942 3.431163 6.002949 5.393953 22 C 3.914108 4.506137 6.162235 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161955 6.512713 24 C 4.940059 5.572655 7.019695 5.312339 3.585327 25 C 5.598239 3.473855 4.010415 6.515954 6.180185 26 C 6.159287 6.718072 8.317130 6.569296 4.720259 27 C 5.225250 5.824677 7.024808 5.364689 4.127750 28 C 7.354407 7.857636 9.422492 7.643537 5.971438 29 C 6.588632 7.106402 8.299045 6.631720 5.513395 30 C 7.537523 8.025850 9.413642 7.669411 6.301427 31 C 8.921442 9.363821 10.722226 8.981415 7.721564 32 H 1.095001 2.806555 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721663 1.089878 2.897596 4.203661 3.033420 35 H 2.160560 4.172268 3.510027 1.090488 2.737888 36 H 2.170087 4.239845 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722420 38 H 3.227527 2.449988 2.685905 3.766343 3.750257 39 H 3.735102 3.917190 2.133568 3.577497 4.908419 40 H 5.159418 5.044436 3.426072 5.645910 6.479875 41 H 5.604075 5.735670 3.423559 5.339432 6.999093 42 H 4.942014 2.860816 3.752139 6.229887 5.528747 43 H 4.948869 5.363848 7.158920 5.825761 3.494292 44 H 6.457708 4.456949 4.797636 7.243132 7.037785 45 H 6.334161 6.888183 8.583654 6.863365 4.839142 46 H 4.580909 5.215618 6.173635 4.623114 3.728000 47 H 8.291591 8.765669 10.410314 8.612306 6.866425 48 H 7.060383 7.543540 8.550321 6.972338 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402149 4.185288 6.869992 4.129246 4.805072 22 C 6.652195 7.247104 1.368375 8.007811 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910922 7.745815 1.475049 9.258178 9.116980 25 C 4.534315 4.153485 7.384579 5.130852 4.785852 26 C 9.125832 9.106622 2.508050 10.487311 10.473696 27 C 8.099317 7.516241 2.484396 9.395449 8.888561 28 C 10.321826 10.101032 3.778909 11.674713 11.479466 29 C 9.422812 8.687778 3.763815 10.700587 10.047395 30 C 10.454170 9.913478 4.266661 11.770940 11.286171 31 C 11.808170 11.139185 5.704587 13.109487 12.500503 32 H 2.765963 3.846647 4.315004 3.985915 4.811552 33 H 4.123121 4.471001 3.659850 5.449165 5.722602 34 H 2.942019 4.210124 4.680886 4.229876 5.209931 35 H 4.551448 3.774434 4.071500 5.567602 4.933474 36 H 3.381186 2.958791 5.335362 4.156254 3.803234 37 H 4.574383 4.589652 4.290037 5.532066 5.540543 38 H 3.962680 2.851453 4.917951 5.012592 4.165490 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335572 4.693690 7.095114 3.997573 5.204931 43 H 7.567750 8.282185 2.213693 8.914860 9.544958 44 H 5.408563 4.672781 8.125194 5.877512 5.188409 45 H 9.249261 9.498275 2.735438 10.614101 10.840236 46 H 7.330643 6.551156 2.673434 8.581847 7.912475 47 H 11.257846 11.134435 4.655182 12.619675 12.511558 48 H 9.762002 8.771665 4.633878 10.984089 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756551 8.826138 0.000000 24 C 7.934563 2.536669 9.768390 0.000000 25 C 2.091530 7.702335 5.217798 8.162963 0.000000 26 C 9.018407 3.022558 11.072187 1.401369 9.328402 27 C 8.100286 3.766764 9.714149 1.400860 7.980597 28 C 10.094731 4.404357 12.174968 2.421965 10.202565 29 C 9.281094 4.948091 10.948984 2.422034 8.982034 30 C 10.212502 5.203010 12.118535 2.791751 10.044356 31 C 11.474849 6.616757 13.395558 4.229693 11.163315 32 H 4.769748 4.230482 4.838647 5.697222 5.924840 33 H 3.245724 3.817287 6.102043 4.692546 3.888683 34 H 2.642746 4.444867 5.188090 5.972082 4.134697 35 H 6.321335 4.870027 5.694111 4.863490 6.510868 36 H 5.984514 5.798457 4.302509 6.375356 6.461744 37 H 6.875135 4.677803 5.930646 5.330816 7.535790 38 H 3.770863 5.622295 5.056986 5.623108 3.250998 39 H 4.680497 7.217184 3.372257 7.354252 4.238032 40 H 4.581411 8.524504 2.163060 9.986850 5.829517 41 H 5.641847 9.388827 2.141541 9.781192 5.300075 42 H 1.081185 6.861988 4.882245 8.273768 3.152447 43 H 7.557580 1.079923 9.796758 2.941684 8.488381 44 H 3.135873 8.551684 5.751253 8.775020 1.080506 45 H 9.162994 2.726933 11.317273 2.161999 9.694899 46 H 7.454921 4.031107 8.803343 2.146696 7.218858 47 H 10.969184 5.068156 13.169611 3.406309 11.139334 48 H 9.610267 5.890340 11.100751 3.406712 9.086206 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805506 6.152554 8.075686 7.531572 8.391765 33 H 5.792720 4.971663 6.892158 6.215979 7.073037 34 H 7.002947 6.439682 8.235328 7.760958 8.568224 35 H 6.183867 4.662483 7.124310 5.845836 6.978323 36 H 7.651085 6.349441 8.708742 7.584983 8.678829 37 H 6.461448 5.534646 7.555081 6.775386 7.690721 38 H 6.962022 5.267241 7.824814 6.357196 7.560727 39 H 8.745056 6.945560 9.631536 8.025167 9.310942 40 H 11.157770 10.230832 12.393538 11.562805 12.578041 41 H 11.162449 9.422363 12.094516 10.502155 11.793643 42 H 9.287852 8.600848 10.443793 9.836346 10.691873 43 H 2.916091 4.304247 4.246766 5.302419 5.276889 44 H 9.947175 8.448661 10.720523 9.341146 10.442383 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398665 3.329166 0.000000 34 H 9.946915 2.562139 1.782539 0.000000 35 H 8.226906 3.061649 4.269608 4.699688 0.000000 36 H 9.963400 2.502392 4.747983 4.521844 1.777479 37 H 9.003323 2.488094 4.909167 4.831489 1.774752 38 H 8.741203 4.038719 2.568014 3.507107 3.450682 39 H 10.467932 4.301060 4.513786 4.670730 3.444616 40 H 13.943081 4.520720 6.127512 4.696261 6.453733 41 H 12.943857 5.785754 6.577198 6.217359 5.484677 42 H 12.000917 4.678421 3.636457 2.534656 6.707178 43 H 6.618953 5.166568 4.632185 5.206708 5.932625 44 H 11.473231 6.864982 4.778306 5.186492 7.124819 45 H 4.587350 6.825798 5.997194 7.006960 6.639289 46 H 4.600700 5.592627 4.468098 5.939810 3.822104 47 H 2.674357 8.951050 7.786852 9.075396 8.139030 48 H 2.673183 8.068003 6.701646 8.300841 6.074223 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801231 0.000000 39 H 3.095567 4.632686 2.389881 0.000000 40 H 4.975491 6.200920 5.988354 4.955792 0.000000 41 H 4.460487 6.230147 4.724756 2.501792 4.297665 42 H 6.205215 6.991477 4.582162 5.346223 4.212511 43 H 6.842708 5.654936 6.600624 8.272143 9.365417 44 H 7.148525 8.296892 3.768045 4.598896 6.604830 45 H 7.950818 6.661165 7.482087 9.248869 11.196746 46 H 5.533365 4.945338 4.345958 5.923674 9.468856 47 H 9.689018 8.460599 8.859077 10.691140 13.301383 48 H 7.840475 7.199122 6.449703 8.003791 11.902856 41 42 43 44 45 41 H 0.000000 42 H 6.127864 0.000000 43 H 10.431208 7.513239 0.000000 44 H 5.502913 4.168881 9.341040 0.000000 45 H 11.600607 9.310687 2.267058 10.392977 0.000000 46 H 8.400486 8.022820 4.774072 7.655305 4.295411 47 H 13.147649 11.271460 4.702733 11.667792 2.461253 48 H 10.446534 10.256018 6.322294 9.330819 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6614054717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1310. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2336 1788. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1310. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000733 -0.000003209 -0.000001884 2 9 0.000000494 -0.000002429 -0.000000080 3 9 -0.000000270 0.000001290 0.000000635 4 8 -0.000000336 0.000001405 0.000000717 5 7 -0.000000139 -0.000001235 0.000003136 6 7 -0.000000010 -0.000000252 -0.000001490 7 7 -0.000000185 0.000000252 0.000003602 8 7 0.000000140 -0.000001373 0.000005441 9 7 -0.000000490 0.000002764 -0.000001096 10 6 0.000000098 -0.000000002 0.000000200 11 6 0.000000136 -0.000000407 -0.000001547 12 6 0.000000339 -0.000001524 0.000001425 13 6 -0.000000085 0.000000422 0.000000419 14 6 -0.000000026 0.000001006 -0.000002758 15 6 0.000000611 -0.000000992 -0.000001860 16 6 0.000000157 -0.000000884 0.000000200 17 6 -0.000000556 0.000001931 0.000000530 18 6 0.000000159 -0.000001145 -0.000001845 19 6 0.000000011 -0.000000606 0.000000138 20 6 -0.000000476 0.000002265 0.000000802 21 6 -0.000000025 -0.000001730 0.000003985 22 6 0.000000685 -0.000002774 -0.000001782 23 6 -0.000000208 0.000000974 0.000000546 24 6 0.000000233 -0.000000300 -0.000001545 25 6 -0.000000439 0.000000079 0.000005390 26 6 0.000000431 -0.000001113 -0.000001945 27 6 -0.000000247 0.000001316 -0.000001161 28 6 0.000000130 -0.000000296 -0.000001892 29 6 -0.000000274 0.000002069 -0.000000897 30 6 -0.000000084 0.000001310 -0.000001381 31 6 -0.000000446 0.000002044 -0.000001185 32 1 0.000000383 -0.000001432 -0.000001910 33 1 0.000000197 -0.000001395 0.000001607 34 1 0.000000421 -0.000002625 0.000001047 35 1 -0.000000265 0.000002012 -0.000002380 36 1 -0.000000126 0.000001470 -0.000002683 37 1 0.000000118 0.000000673 -0.000004026 38 1 -0.000000449 0.000001561 0.000001893 39 1 -0.000000614 0.000002896 0.000000844 40 1 0.000000344 -0.000001596 0.000000086 41 1 -0.000000762 0.000003478 0.000001020 42 1 0.000000456 -0.000003132 0.000003391 43 1 0.000000902 -0.000003718 -0.000002048 44 1 -0.000000575 0.000001004 0.000006224 45 1 0.000000618 -0.000002332 -0.000002440 46 1 -0.000000369 0.000001901 -0.000000749 47 1 0.000000327 -0.000000949 -0.000002171 48 1 -0.000000668 0.000003327 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001708 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 0.000000082 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= -2.91D-11 DEPred=-8.76D-12 R= 3.32D+00 Trust test= 3.32D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00068 0.00277 0.00440 0.00483 0.00597 Eigenvalues --- 0.00899 0.00984 0.01350 0.01501 0.01509 Eigenvalues --- 0.01609 0.01849 0.01962 0.02091 0.02113 Eigenvalues --- 0.02148 0.02155 0.02187 0.02192 0.02197 Eigenvalues --- 0.02203 0.02214 0.02217 0.02239 0.02254 Eigenvalues --- 0.02273 0.02282 0.02305 0.02312 0.02480 Eigenvalues --- 0.02505 0.02713 0.02787 0.02983 0.04101 Eigenvalues --- 0.04893 0.05159 0.05379 0.05639 0.05706 Eigenvalues --- 0.05760 0.05832 0.06747 0.07094 0.07180 Eigenvalues --- 0.07904 0.08432 0.08821 0.09253 0.12324 Eigenvalues --- 0.14315 0.14987 0.15233 0.15967 0.15995 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16038 0.16047 0.16106 0.16319 0.17302 Eigenvalues --- 0.17836 0.20415 0.20498 0.20840 0.22057 Eigenvalues --- 0.22480 0.22770 0.23097 0.23761 0.24099 Eigenvalues --- 0.24252 0.24635 0.24927 0.25003 0.25200 Eigenvalues --- 0.25539 0.25963 0.26719 0.27012 0.28054 Eigenvalues --- 0.28617 0.29329 0.30420 0.31484 0.31894 Eigenvalues --- 0.32589 0.33829 0.34103 0.34300 0.34565 Eigenvalues --- 0.34576 0.34697 0.34992 0.35092 0.35247 Eigenvalues --- 0.35468 0.35485 0.35545 0.35627 0.35694 Eigenvalues --- 0.35715 0.35900 0.35944 0.36421 0.36669 Eigenvalues --- 0.37272 0.40212 0.41225 0.42244 0.42764 Eigenvalues --- 0.43006 0.43478 0.44487 0.46065 0.46204 Eigenvalues --- 0.46630 0.46864 0.47314 0.47524 0.47690 Eigenvalues --- 0.48168 0.49489 0.50309 0.51236 0.52389 Eigenvalues --- 0.52963 0.53322 0.55500 0.56558 0.60675 Eigenvalues --- 0.63624 0.66012 1.30561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.25613063D-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: 0.08309 0.91691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 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 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.403161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550571 2.613065 2 9 0 -3.555507 -0.924496 1.740372 3 9 0 -6.938736 -0.986761 -1.491335 4 8 0 -0.783482 0.306938 -1.221743 5 7 0 -2.203941 2.004664 0.784562 6 7 0 1.569243 -1.036893 0.238649 7 7 0 -1.994790 2.742638 -0.325216 8 7 0 -3.829916 3.466261 0.764814 9 7 0 8.696932 0.780180 -1.731239 10 6 0 -1.506684 -0.179442 -0.116630 11 6 0 -0.867547 -1.537790 0.291035 12 6 0 -1.387869 0.834092 1.047023 13 6 0 -2.976268 -0.397497 -0.489794 14 6 0 -0.783496 -2.491107 -0.903679 15 6 0 0.498765 -1.349442 0.899626 16 6 0 -3.934638 -0.764444 0.453130 17 6 0 -3.420280 -0.237467 -1.803048 18 6 0 2.669161 -0.932608 1.066608 19 6 0 -5.270055 -0.968567 0.152854 20 6 0 -4.752033 -0.433265 -2.158134 21 6 0 -3.306797 2.438554 1.412965 22 6 0 2.416283 -1.173659 2.389634 23 6 0 -5.651809 -0.795547 -1.168966 24 6 0 3.973953 -0.574160 0.479409 25 6 0 -2.993642 3.608028 -0.292544 26 6 0 5.158124 -0.666358 1.223099 27 6 0 4.034358 -0.132079 -0.848493 28 6 0 6.375392 -0.316884 0.660546 29 6 0 5.247178 0.218405 -1.422428 30 6 0 6.421055 0.127673 -0.666452 31 6 0 7.681723 0.489095 -1.256169 32 1 0 -1.519436 -1.969356 1.057729 33 1 0 -0.343560 1.144347 1.131953 34 1 0 -1.718979 0.407361 1.993649 35 1 0 -0.125216 -2.073257 -1.666065 36 1 0 -1.773571 -2.651012 -1.336581 37 1 0 -0.383523 -3.455331 -0.583063 38 1 0 -1.026598 1.241779 -1.341641 39 1 0 -2.695068 0.039489 -2.559113 40 1 0 -5.980301 -1.249138 0.920334 41 1 0 -5.093596 -0.310050 -3.178665 42 1 0 -3.674871 1.985486 2.323026 43 1 0 3.095587 -1.143326 3.228597 44 1 0 -3.115186 4.364808 -1.054124 45 1 0 5.135378 -1.024835 2.246390 46 1 0 3.117514 -0.064909 -1.422032 47 1 0 7.289585 -0.391431 1.238443 48 1 0 5.290855 0.562699 -2.449584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531223 4.239655 6.295513 0.000000 5 N 4.975507 3.364563 6.045380 2.987513 0.000000 6 N 2.561245 5.341430 8.682227 3.077977 4.877090 7 N 5.885787 4.488916 6.301655 2.864203 1.349057 8 N 7.045054 4.506192 5.880848 4.817519 2.186425 9 N 9.345237 12.848357 15.737019 9.505882 11.254228 10 C 3.802579 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569800 2.876112 6.369529 2.406340 1.450895 13 C 4.990129 2.363660 4.129343 2.416668 2.826808 14 C 3.953230 4.138759 6.363598 2.816065 5.007971 15 C 1.744557 4.162278 7.820784 2.981268 4.309046 16 C 5.225258 1.351425 3.585384 3.725968 3.282243 17 C 6.219611 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261031 9.942720 4.323629 5.696862 19 C 6.536645 2.337056 2.342687 4.862691 4.317431 20 C 7.373750 4.107473 2.352159 4.144168 4.593009 21 C 5.820240 3.388090 5.775701 4.225232 1.341433 22 C 1.715279 6.012146 10.129818 5.047049 5.833048 23 C 7.480529 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642351 11.096885 5.128688 6.701479 25 C 7.009126 4.999221 6.173569 4.079879 2.086759 26 C 4.698480 8.732787 12.401807 6.498249 7.843894 27 C 4.972888 8.058300 11.025086 4.852178 6.793299 28 C 6.073749 10.007896 13.503531 7.428435 8.888752 29 C 6.290311 9.423205 12.245558 6.034648 7.973751 30 C 6.755956 10.316571 13.431545 7.228128 8.945338 31 C 8.189652 11.715496 14.696642 8.467235 10.207246 32 H 2.789400 2.388163 6.068941 3.304412 4.041782 33 H 3.266422 3.868707 7.410777 2.536665 2.078904 34 H 3.217476 2.282724 6.429196 3.350222 2.061178 35 H 4.400462 4.968940 6.901816 2.509197 5.191927 36 H 4.818617 3.952695 5.428869 3.121368 5.134178 37 H 3.891813 4.675998 7.063258 3.836997 5.915730 38 H 5.159591 4.537282 6.319982 0.973348 2.547325 39 H 6.418938 4.489454 4.494670 2.348243 3.909383 40 H 6.954113 2.580209 2.608369 5.832392 4.986638 41 H 8.326052 5.190393 2.590282 4.773605 5.423576 42 H 5.677796 2.970139 5.834074 4.872683 2.128586 43 H 2.451421 6.819073 11.090082 6.079142 6.630848 44 H 7.964976 5.998319 6.591660 4.683081 3.127525 45 H 4.424147 8.706182 12.639473 6.988167 8.073438 46 H 4.904786 7.434306 10.098652 3.923794 6.121280 47 H 6.774656 10.869780 14.500042 8.468450 9.801750 48 H 7.116454 9.900789 12.364545 6.202466 8.289206 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050261 2.253771 0.000000 9 N 7.614865 10.960888 13.052481 0.000000 10 C 3.212907 2.969900 4.411973 10.375047 0.000000 11 C 2.488290 4.469061 5.834435 10.046982 1.555570 12 C 3.591458 2.427744 3.601604 10.460634 1.547727 13 C 4.647701 3.294060 4.151070 11.797953 1.531821 14 C 2.992496 5.403142 6.895997 10.063036 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534462 16 C 5.514792 4.082702 4.243463 12.911773 2.561604 17 C 5.450041 3.618982 4.525408 12.160082 2.551318 18 C 1.380655 6.098938 7.853606 6.862625 4.405109 19 C 6.840178 4.972821 4.702786 14.201572 3.854647 20 C 6.787302 4.587847 4.959862 13.510342 3.842455 21 C 6.101927 2.198886 1.322852 12.519015 3.526184 22 C 2.315797 6.493485 7.948830 7.761806 4.760198 23 C 7.360926 5.157951 5.022131 14.445949 4.320771 24 C 2.460633 6.875642 8.792430 5.387740 5.527064 25 C 6.532793 1.321996 1.355529 12.113468 4.072705 26 C 3.739853 8.073581 9.903203 4.831538 6.815542 27 C 2.842070 6.699883 8.797592 4.832293 5.589366 28 C 4.878061 8.966178 10.884456 3.509093 7.921491 29 C 4.226365 7.747369 9.885659 3.508811 6.890431 30 C 5.071045 8.819349 10.875528 2.595989 7.952714 31 C 6.474993 9.978979 12.060917 1.158047 9.282904 32 H 3.328711 4.933699 5.913548 10.941319 2.140811 33 H 3.035559 2.721109 4.204849 9.490047 2.159684 34 H 3.997287 3.302533 3.914456 11.068197 2.200611 35 H 2.751941 5.337231 7.093676 9.272360 2.809935 36 H 4.032510 5.492109 6.787154 11.025437 2.769146 37 H 3.215174 6.409172 7.848747 10.085263 3.494352 38 H 3.798428 2.055017 4.152598 9.742274 1.936750 39 H 5.212525 3.575989 4.907050 11.446032 2.725052 40 H 7.583229 5.776675 5.184914 15.052247 4.715167 41 H 7.523281 5.202276 5.604323 13.909073 4.717950 42 H 6.401573 3.226319 2.155171 13.074836 3.916615 43 H 3.358696 7.324086 8.676469 7.724954 5.770659 44 H 7.265915 2.101911 2.150991 12.362612 4.910844 45 H 4.092492 8.464414 10.136149 5.635981 7.100390 46 H 2.469769 5.934726 8.094334 5.651521 4.806287 47 H 5.842818 9.923055 11.779194 3.488884 8.902556 48 H 4.861655 7.895929 10.097104 3.487790 7.224956 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059861 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840832 4.494067 17 C 3.548588 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425054 5.880441 4.269870 2.216360 19 C 4.441305 4.372698 2.449608 4.854235 5.829410 20 C 4.723097 4.816309 2.436798 4.643022 6.144930 21 C 4.797914 2.527943 3.431170 6.002953 5.393953 22 C 3.914108 4.506133 6.162234 4.777045 2.434727 23 C 5.056846 5.074201 2.788950 5.161954 6.512713 24 C 4.940059 5.572656 7.019696 5.312338 3.585327 25 C 5.598240 3.473855 4.010416 6.515956 6.180185 26 C 6.159289 6.718063 8.317128 6.569303 4.720261 27 C 5.225248 5.824690 7.024812 5.364679 4.127749 28 C 7.354408 7.857630 9.422491 7.643542 5.971439 29 C 6.588630 7.106414 8.299048 6.631711 5.513393 30 C 7.537523 8.025853 9.413643 7.669409 6.301427 31 C 8.921441 9.363825 10.722226 8.981414 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721663 1.089878 2.897596 4.203660 3.033419 35 H 2.160560 4.172268 3.510026 1.090488 2.737888 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766344 3.750258 39 H 3.735102 3.917190 2.133568 3.577497 4.908418 40 H 5.159418 5.044436 3.426072 5.645910 6.479876 41 H 5.604075 5.735670 3.423559 5.339432 6.999092 42 H 4.942017 2.860816 3.752147 6.229892 5.528747 43 H 4.948869 5.363844 7.158918 5.825762 3.494291 44 H 6.457709 4.456949 4.797637 7.243134 7.037786 45 H 6.334165 6.888167 8.583650 6.863379 4.839145 46 H 4.580904 5.215641 6.173642 4.623095 3.727997 47 H 8.291593 8.765658 10.410311 8.612315 6.866427 48 H 7.060380 7.543559 8.550326 6.972324 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402156 4.185296 6.869990 4.129254 4.805081 22 C 6.652195 7.247103 1.368375 8.007811 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745815 1.475049 9.258179 9.116979 25 C 4.534315 4.153489 7.384579 5.130853 4.785855 26 C 9.125831 9.106620 2.508050 10.487310 10.473695 27 C 8.099321 7.516243 2.484396 9.395452 8.888562 28 C 10.321824 10.101030 3.778910 11.674712 11.479464 29 C 9.422816 8.687780 3.763815 10.700589 10.047396 30 C 10.454171 9.913478 4.266661 11.770941 11.286171 31 C 11.808171 11.139185 5.704587 13.109488 12.500503 32 H 2.765964 3.846648 4.315004 3.985916 4.811553 33 H 4.123121 4.471001 3.659850 5.449165 5.722602 34 H 2.942019 4.210124 4.680886 4.229876 5.209931 35 H 4.551447 3.774432 4.071501 5.567600 4.933472 36 H 3.381186 2.958791 5.335362 4.156253 3.803234 37 H 4.574383 4.589652 4.290037 5.532067 5.540543 38 H 3.962679 2.851452 4.917952 5.012591 4.165489 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335582 4.693700 7.095111 3.997585 5.204943 43 H 7.567749 8.282183 2.213694 8.914859 9.544957 44 H 5.408562 4.672783 8.125194 5.877512 5.188411 45 H 9.249258 9.498273 2.735438 10.614099 10.840235 46 H 7.330649 6.551160 2.673434 8.581851 7.912477 47 H 11.257843 11.134432 4.655182 12.619673 12.511557 48 H 9.762007 8.771668 4.633879 10.984092 10.096360 21 22 23 24 25 21 C 0.000000 22 C 6.837807 0.000000 23 C 4.756559 8.826137 0.000000 24 C 7.934562 2.536669 9.768390 0.000000 25 C 2.091530 7.702331 5.217800 8.162964 0.000000 26 C 9.018393 3.022557 11.072186 1.401369 9.328389 27 C 8.100302 3.766766 9.714151 1.400860 7.980618 28 C 10.094719 4.404357 12.174967 2.421965 10.202555 29 C 9.281110 4.948093 10.948985 2.422034 8.982055 30 C 10.212504 5.203011 12.118535 2.791751 10.044362 31 C 11.474852 6.616758 13.395559 4.229693 11.163321 32 H 4.769751 4.230482 4.838648 5.697222 5.924840 33 H 3.245722 3.817282 6.102043 4.692547 3.888683 34 H 2.642745 4.444864 5.188090 5.972083 4.134697 35 H 6.321339 4.870029 5.694109 4.863490 6.510870 36 H 5.984519 5.798458 4.302509 6.375356 6.461747 37 H 6.875139 4.677805 5.930647 5.330815 7.535792 38 H 3.770866 5.622292 5.056984 5.623110 3.251000 39 H 4.680505 7.217182 3.372257 7.354251 4.238036 40 H 4.581417 8.524503 2.163060 9.986850 5.829517 41 H 5.641856 9.388825 2.141541 9.781191 5.300078 42 H 1.081185 6.861981 4.882257 8.273766 3.152447 43 H 7.557572 1.079923 9.796757 2.941685 8.488375 44 H 3.135873 8.551680 5.751253 8.775022 1.080506 45 H 9.162968 2.726930 11.317272 2.161999 9.694874 46 H 7.454951 4.031110 8.803346 2.146696 7.218895 47 H 10.969164 5.068155 13.169609 3.406309 11.139316 48 H 9.610293 5.890343 11.100753 3.406712 9.086240 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805509 6.152552 8.075688 7.531570 8.391765 33 H 5.792710 4.971680 6.892151 6.215995 7.073040 34 H 7.002939 6.439694 8.235323 7.760969 8.568227 35 H 6.183875 4.662473 7.124316 5.845827 6.978322 36 H 7.651092 6.349432 8.708747 7.584975 8.678828 37 H 6.461458 5.534630 7.555088 6.775372 7.690718 38 H 6.962016 5.267253 7.824809 6.357208 7.560730 39 H 8.745053 6.945561 9.631534 8.025169 9.310941 40 H 11.157769 10.230834 12.393537 11.562807 12.578041 41 H 11.162448 9.422363 12.094515 10.502155 11.793642 42 H 9.287837 8.600862 10.443780 9.836359 10.691874 43 H 2.916089 4.304251 4.246765 5.302423 5.276891 44 H 9.947162 8.448683 10.720513 9.341169 10.442389 45 H 1.084503 3.404051 2.133948 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398669 3.329165 0.000000 34 H 9.946919 2.562138 1.782539 0.000000 35 H 8.226905 3.061650 4.269609 4.699687 0.000000 36 H 9.963399 2.502391 4.747984 4.521843 1.777479 37 H 9.003320 2.488095 4.909167 4.831488 1.774752 38 H 8.741206 4.038719 2.568015 3.507107 3.450682 39 H 10.467931 4.301060 4.513786 4.670730 3.444614 40 H 13.943082 4.520720 6.127512 4.696261 6.453732 41 H 12.943856 5.785754 6.577199 6.217359 5.484675 42 H 12.000918 4.678424 3.636454 2.534656 6.707182 43 H 6.618955 5.166568 4.632180 5.206704 5.932627 44 H 11.473239 6.864982 4.778306 5.186492 7.124821 45 H 4.587350 6.825803 5.997173 7.006945 6.639303 46 H 4.600700 5.592623 4.468129 5.939830 3.822082 47 H 2.674357 8.951053 7.786839 9.075385 8.139041 48 H 2.673183 8.067999 6.701669 8.300857 6.074208 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801231 0.000000 39 H 3.095568 4.632686 2.389880 0.000000 40 H 4.975490 6.200921 5.988353 4.955792 0.000000 41 H 4.460487 6.230147 4.724754 2.501792 4.297665 42 H 6.205222 6.991481 4.582165 5.346232 4.212522 43 H 6.842709 5.654938 6.600621 8.272141 9.365416 44 H 7.148528 8.296894 3.768047 4.598899 6.604829 45 H 7.950831 6.661185 7.482076 9.248866 11.196744 46 H 5.533348 4.945310 4.345982 5.923677 9.468860 47 H 9.689027 8.460612 8.859069 10.691137 13.301381 48 H 7.840461 7.199100 6.449721 8.003793 11.902860 41 42 43 44 45 41 H 0.000000 42 H 6.127876 0.000000 43 H 10.431207 7.513230 0.000000 44 H 5.502916 4.168881 9.341035 0.000000 45 H 11.600606 9.310660 2.267051 10.392952 0.000000 46 H 8.400487 8.022847 4.774077 7.655344 4.295411 47 H 13.147648 11.271439 4.702731 11.667773 2.461252 48 H 10.446535 10.256041 6.322299 9.330856 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612314582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1344 232. 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 2402 727. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000773 -0.000003160 -0.000001981 2 9 0.000000466 -0.000002414 -0.000000154 3 9 -0.000000311 0.000001277 0.000000627 4 8 -0.000000373 0.000001431 0.000000701 5 7 -0.000000010 -0.000001067 0.000003027 6 7 0.000000149 -0.000000193 -0.000001600 7 7 -0.000000250 0.000000180 0.000004061 8 7 -0.000000187 -0.000001234 0.000005320 9 7 -0.000000457 0.000002770 -0.000001125 10 6 -0.000000019 -0.000000009 0.000000290 11 6 0.000000149 -0.000000449 -0.000001566 12 6 0.000000185 -0.000001338 0.000001481 13 6 -0.000000153 0.000000365 0.000000336 14 6 -0.000000041 0.000001005 -0.000002762 15 6 0.000000314 -0.000001081 -0.000001642 16 6 0.000000220 -0.000000865 0.000000123 17 6 -0.000000408 0.000001928 0.000000732 18 6 0.000000309 -0.000001133 -0.000001700 19 6 0.000000134 -0.000000609 0.000000270 20 6 -0.000000485 0.000002271 0.000000762 21 6 0.000000280 -0.000002128 0.000003945 22 6 0.000000698 -0.000002783 -0.000001877 23 6 -0.000000250 0.000000972 0.000000514 24 6 0.000000176 -0.000000297 -0.000001594 25 6 -0.000000284 0.000000107 0.000005204 26 6 0.000000340 -0.000001189 -0.000001971 27 6 -0.000000249 0.000001343 -0.000001039 28 6 0.000000209 -0.000000407 -0.000001835 29 6 -0.000000397 0.000002171 -0.000000929 30 6 -0.000000139 0.000001294 -0.000001358 31 6 -0.000000359 0.000002073 -0.000001202 32 1 0.000000428 -0.000001423 -0.000001951 33 1 0.000000172 -0.000001432 0.000001595 34 1 0.000000476 -0.000002596 0.000001009 35 1 -0.000000257 0.000002011 -0.000002395 36 1 -0.000000112 0.000001478 -0.000002681 37 1 0.000000120 0.000000665 -0.000004019 38 1 -0.000000405 0.000001537 0.000001866 39 1 -0.000000641 0.000002889 0.000000832 40 1 0.000000315 -0.000001598 0.000000070 41 1 -0.000000779 0.000003477 0.000000993 42 1 0.000000409 -0.000003125 0.000003425 43 1 0.000000882 -0.000003733 -0.000002079 44 1 -0.000000600 0.000001051 0.000006200 45 1 0.000000639 -0.000002414 -0.000002479 46 1 -0.000000364 0.000001994 -0.000000727 47 1 0.000000350 -0.000001030 -0.000002212 48 1 -0.000000660 0.000003418 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 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 0.000000331 RMS 0.000000074 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 DE= 7.32D-11 DEPred=-2.40D-11 R=-3.05D+00 Trust test=-3.05D+00 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00238 0.00330 0.00497 0.00597 Eigenvalues --- 0.00929 0.00985 0.01310 0.01488 0.01508 Eigenvalues --- 0.01636 0.01849 0.01969 0.02091 0.02113 Eigenvalues --- 0.02148 0.02156 0.02188 0.02192 0.02195 Eigenvalues --- 0.02205 0.02214 0.02217 0.02239 0.02251 Eigenvalues --- 0.02273 0.02283 0.02305 0.02313 0.02480 Eigenvalues --- 0.02505 0.02734 0.02789 0.03026 0.04099 Eigenvalues --- 0.04897 0.05184 0.05381 0.05637 0.05708 Eigenvalues --- 0.05755 0.05872 0.06702 0.06946 0.07161 Eigenvalues --- 0.07878 0.08426 0.08766 0.09252 0.12394 Eigenvalues --- 0.14225 0.14858 0.15298 0.15966 0.15996 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16016 Eigenvalues --- 0.16037 0.16052 0.16108 0.16322 0.17304 Eigenvalues --- 0.17730 0.20307 0.20596 0.20947 0.22054 Eigenvalues --- 0.22488 0.22785 0.23072 0.23741 0.24094 Eigenvalues --- 0.24241 0.24575 0.24929 0.25003 0.25220 Eigenvalues --- 0.25488 0.25958 0.26730 0.26952 0.27940 Eigenvalues --- 0.28551 0.29327 0.30413 0.31536 0.31914 Eigenvalues --- 0.32637 0.33908 0.34073 0.34191 0.34563 Eigenvalues --- 0.34577 0.34644 0.34997 0.35126 0.35252 Eigenvalues --- 0.35465 0.35485 0.35535 0.35625 0.35690 Eigenvalues --- 0.35710 0.35898 0.35946 0.36363 0.36677 Eigenvalues --- 0.37245 0.40220 0.41087 0.42247 0.42614 Eigenvalues --- 0.43000 0.43484 0.44405 0.46047 0.46232 Eigenvalues --- 0.46644 0.46893 0.47310 0.47548 0.47710 Eigenvalues --- 0.48180 0.49522 0.50336 0.51126 0.52475 Eigenvalues --- 0.52965 0.53268 0.55452 0.56556 0.60517 Eigenvalues --- 0.63576 0.65946 1.30590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.30312356D-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: 0.49093 0.50907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 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0.00000 0.00000 -0.00000 0.00000 -0.00070 D99 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02108 0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00804 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13519 -0.00000 -0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 -0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 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 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.637649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757908 -1.550572 2.613065 2 9 0 -3.555507 -0.924489 1.740375 3 9 0 -6.938739 -0.986763 -1.491329 4 8 0 -0.783483 0.306932 -1.221748 5 7 0 -2.203938 2.004664 0.784555 6 7 0 1.569242 -1.036895 0.238650 7 7 0 -1.994790 2.742633 -0.325227 8 7 0 -3.829907 3.466268 0.764812 9 7 0 8.696930 0.780189 -1.731234 10 6 0 -1.506684 -0.179445 -0.116633 11 6 0 -0.867548 -1.537793 0.291035 12 6 0 -1.387867 0.834092 1.047018 13 6 0 -2.976269 -0.397499 -0.489794 14 6 0 -0.783496 -2.491111 -0.903678 15 6 0 0.498764 -1.349443 0.899626 16 6 0 -3.934638 -0.764441 0.453132 17 6 0 -3.420282 -0.237474 -1.803048 18 6 0 2.669159 -0.932609 1.066608 19 6 0 -5.270056 -0.968564 0.152858 20 6 0 -4.752035 -0.433272 -2.158133 21 6 0 -3.306787 2.438561 1.412964 22 6 0 2.416281 -1.173659 2.389634 23 6 0 -5.651811 -0.795549 -1.168962 24 6 0 3.973951 -0.574159 0.479411 25 6 0 -2.993639 3.608028 -0.292552 26 6 0 5.158124 -0.666376 1.223095 27 6 0 4.034354 -0.132058 -0.848485 28 6 0 6.375393 -0.316899 0.660543 29 6 0 5.247174 0.218428 -1.422419 30 6 0 6.421053 0.127678 -0.666448 31 6 0 7.681721 0.489102 -1.256164 32 1 0 -1.519437 -1.969357 1.057729 33 1 0 -0.343557 1.144347 1.131945 34 1 0 -1.718975 0.407364 1.993645 35 1 0 -0.125216 -2.073263 -1.666064 36 1 0 -1.773571 -2.651018 -1.336580 37 1 0 -0.383523 -3.455334 -0.583059 38 1 0 -1.026599 1.241772 -1.341648 39 1 0 -2.695070 0.039478 -2.559115 40 1 0 -5.980302 -1.249131 0.920340 41 1 0 -5.093599 -0.310061 -3.178663 42 1 0 -3.674858 1.985498 2.323029 43 1 0 3.095585 -1.143324 3.228598 44 1 0 -3.115184 4.364806 -1.054134 45 1 0 5.135381 -1.024870 2.246380 46 1 0 3.117508 -0.064875 -1.422020 47 1 0 7.289587 -0.391460 1.238435 48 1 0 5.290849 0.562737 -2.449570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445123 0.000000 3 F 8.740841 4.679107 0.000000 4 O 4.531225 4.239656 6.295513 0.000000 5 N 4.975508 3.364561 6.045380 2.987513 0.000000 6 N 2.561245 5.341429 8.682228 3.077978 4.877087 7 N 5.885790 4.488912 6.301652 2.864202 1.349057 8 N 7.045053 4.506192 5.880858 4.817522 2.186425 9 N 9.345236 12.848354 15.737020 9.505882 11.254219 10 C 3.802580 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114780 6.351363 2.387172 3.818180 12 C 3.569801 2.876111 6.369529 2.406340 1.450895 13 C 4.990129 2.363660 4.129343 2.416668 2.826808 14 C 3.953230 4.138763 6.363600 2.816064 5.007971 15 C 1.744558 4.162278 7.820783 2.981269 4.309046 16 C 5.225256 1.351425 3.585384 3.725968 3.282242 17 C 6.219611 3.611942 3.610836 2.754450 3.633506 18 C 2.535012 6.261030 9.942720 4.323630 5.696859 19 C 6.536644 2.337056 2.342687 4.862691 4.317431 20 C 7.373749 4.107473 2.352159 4.144167 4.593010 21 C 5.820239 3.388092 5.775710 4.225235 1.341433 22 C 1.715280 6.012144 10.129817 5.047051 5.833047 23 C 7.480528 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642349 11.096885 5.128689 6.701474 25 C 7.009127 4.999219 6.173571 4.079880 2.086759 26 C 4.698480 8.732787 12.401808 6.498253 7.843898 27 C 4.972887 8.058296 11.025086 4.852174 6.793282 28 C 6.073749 10.007896 13.503532 7.428438 8.888754 29 C 6.290310 9.423201 12.245559 6.034645 7.973734 30 C 6.755955 10.316569 13.431546 7.228128 8.945331 31 C 8.189651 11.715493 14.696643 8.467234 10.207238 32 H 2.789400 2.388165 6.068939 3.304411 4.041782 33 H 3.266424 3.868706 7.410777 2.536665 2.078904 34 H 3.217475 2.282724 6.429197 3.350221 2.061178 35 H 4.400461 4.968943 6.901819 2.509195 5.191926 36 H 4.818616 3.952701 5.428872 3.121366 5.134179 37 H 3.891812 4.676003 7.063261 3.836996 5.915730 38 H 5.159594 4.537282 6.319981 0.973348 2.547325 39 H 6.418938 4.489454 4.494670 2.348243 3.909385 40 H 6.954111 2.580209 2.608369 5.832392 4.986637 41 H 8.326051 5.190393 2.590282 4.773604 5.423577 42 H 5.677792 2.970144 5.834088 4.872686 2.128585 43 H 2.451421 6.819071 11.090080 6.079144 6.630846 44 H 7.964978 5.998316 6.591661 4.683082 3.127525 45 H 4.424148 8.706184 12.639473 6.988173 8.073450 46 H 4.904785 7.434299 10.098652 3.923784 6.121254 47 H 6.774657 10.869780 14.500043 8.468455 9.801757 48 H 7.116453 9.900783 12.364546 6.202459 8.289182 6 7 8 9 10 6 N 0.000000 7 N 5.225430 0.000000 8 N 7.050258 2.253771 0.000000 9 N 7.614865 10.960882 13.052468 0.000000 10 C 3.212906 2.969899 4.411976 10.375045 0.000000 11 C 2.488290 4.469061 5.834438 10.046982 1.555570 12 C 3.591454 2.427744 3.601604 10.460627 1.547727 13 C 4.647701 3.294057 4.151076 11.797953 1.531821 14 C 2.992497 5.403140 6.896002 10.063038 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534462 16 C 5.514792 4.082698 4.243468 12.911772 2.561604 17 C 5.450042 3.618981 4.525417 12.160083 2.551318 18 C 1.380655 6.098937 7.853602 6.862625 4.405108 19 C 6.840178 4.972818 4.702792 14.201572 3.854647 20 C 6.787303 4.587845 4.959873 13.510344 3.842455 21 C 6.101924 2.198886 1.322851 12.519002 3.526187 22 C 2.315797 6.493487 7.948826 7.761806 4.760198 23 C 7.360926 5.157948 5.022141 14.445950 4.320771 24 C 2.460633 6.875640 8.792423 5.387740 5.527063 25 C 6.532792 1.321996 1.355529 12.113459 4.072706 26 C 3.739852 8.073589 9.903205 4.831538 6.815544 27 C 2.842071 6.699868 8.797572 4.832293 5.589360 28 C 4.878061 8.966184 10.884456 3.509093 7.921492 29 C 4.226366 7.747354 9.885639 3.508811 6.890426 30 C 5.071045 8.819345 10.875517 2.595989 7.952712 31 C 6.474993 9.978974 12.060905 1.158047 9.282902 32 H 3.328711 4.933698 5.913551 10.941319 2.140811 33 H 3.035555 2.721110 4.204847 9.490038 2.159684 34 H 3.997282 3.302533 3.914455 11.068189 2.200610 35 H 2.751941 5.337229 7.093680 9.272362 2.809935 36 H 4.032510 5.492108 6.787161 11.025439 2.769146 37 H 3.215175 6.409170 7.848752 10.085266 3.494352 38 H 3.798428 2.055016 4.152600 9.742272 1.936750 39 H 5.212525 3.575989 4.907060 11.446034 2.725052 40 H 7.583229 5.776671 5.184918 15.052246 4.715167 41 H 7.523282 5.202275 5.604336 13.909076 4.717950 42 H 6.401568 3.226319 2.155171 13.074821 3.916619 43 H 3.358696 7.324087 8.676464 7.724953 5.770659 44 H 7.265914 2.101911 2.150991 12.362604 4.910844 45 H 4.092489 8.464430 10.136160 5.635981 7.100394 46 H 2.469771 5.934699 8.094306 5.651522 4.806278 47 H 5.842817 9.923067 11.779199 3.488884 8.902558 48 H 4.861657 7.895906 10.097076 3.487789 7.224949 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889451 3.861676 2.489880 0.000000 16 C 3.167237 3.064972 1.393639 3.840835 4.494067 17 C 3.548587 3.660853 1.395491 3.583349 4.888747 18 C 3.670975 4.425051 5.880441 4.269870 2.216359 19 C 4.441306 4.372698 2.449608 4.854239 5.829410 20 C 4.723096 4.816309 2.436798 4.643023 6.144929 21 C 4.797917 2.527943 3.431176 6.002957 5.393952 22 C 3.914108 4.506132 6.162234 4.777045 2.434727 23 C 5.056846 5.074201 2.788950 5.161957 6.512713 24 C 4.940059 5.572651 7.019695 5.312339 3.585327 25 C 5.598241 3.473855 4.010418 6.515957 6.180185 26 C 6.159288 6.718066 8.317129 6.569298 4.720260 27 C 5.225250 5.824676 7.024809 5.364686 4.127750 28 C 7.354407 7.857630 9.422492 7.643539 5.971439 29 C 6.588631 7.106400 8.299046 6.631718 5.513394 30 C 7.537523 8.025846 9.413643 7.669411 6.301427 31 C 8.921442 9.363818 10.722226 8.981416 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189733 2.642436 34 H 2.721662 1.089878 2.897596 4.203660 3.033417 35 H 2.160560 4.172267 3.510028 1.090488 2.737888 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449988 2.685903 3.766343 3.750259 39 H 3.735100 3.917191 2.133568 3.577494 4.908418 40 H 5.159419 5.044435 3.426072 5.645914 6.479875 41 H 5.604074 5.735671 3.423559 5.339431 6.999092 42 H 4.942020 2.860816 3.752156 6.229899 5.528746 43 H 4.948869 5.363843 7.158918 5.825762 3.494292 44 H 6.457710 4.456950 4.797637 7.243135 7.037787 45 H 6.334162 6.888175 8.583653 6.863369 4.839143 46 H 4.580907 5.215620 6.173637 4.623109 3.727999 47 H 8.291592 8.765662 10.410313 8.612309 6.866426 48 H 7.060382 7.543541 8.550323 6.972335 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767528 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402161 4.185305 6.869985 4.129260 4.805091 22 C 6.652193 7.247103 1.368375 8.007809 8.521451 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910922 7.745816 1.475049 9.258178 9.116980 25 C 4.534315 4.153493 7.384577 5.130853 4.785859 26 C 9.125831 9.106622 2.508050 10.487310 10.473696 27 C 8.099318 7.516242 2.484396 9.395450 8.888563 28 C 10.321824 10.101032 3.778910 11.674712 11.479466 29 C 9.422813 8.687780 3.763815 10.700588 10.047397 30 C 10.454170 9.913479 4.266661 11.770940 11.286172 31 C 11.808169 11.139186 5.704587 13.109487 12.500505 32 H 2.765964 3.846645 4.315004 3.985916 4.811551 33 H 4.123121 4.471001 3.659846 5.449165 5.722602 34 H 2.942019 4.210124 4.680881 4.229876 5.209931 35 H 4.551450 3.774433 4.071501 5.567604 4.933473 36 H 3.381191 2.958791 5.335362 4.156259 3.803235 37 H 4.574387 4.589652 4.290037 5.532071 5.540543 38 H 3.962678 2.851451 4.917953 5.012590 4.165488 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335591 4.693711 7.095103 3.997597 5.204956 43 H 7.567748 8.282183 2.213694 8.914857 9.544956 44 H 5.408561 4.672786 8.125194 5.877511 5.188414 45 H 9.249259 9.498275 2.735438 10.614100 10.840236 46 H 7.330645 6.551158 2.673433 8.581848 7.912477 47 H 11.257844 11.134435 4.655182 12.619674 12.511559 48 H 9.762003 8.771667 4.633878 10.984090 10.096361 21 22 23 24 25 21 C 0.000000 22 C 6.837802 0.000000 23 C 4.756568 8.826137 0.000000 24 C 7.934555 2.536669 9.768390 0.000000 25 C 2.091530 7.702330 5.217802 8.162961 0.000000 26 C 9.018393 3.022558 11.072187 1.401369 9.328396 27 C 8.100283 3.766764 9.714151 1.400860 7.980601 28 C 10.094717 4.404357 12.174968 2.421965 10.202559 29 C 9.281091 4.948092 10.948985 2.422034 8.982037 30 C 10.212493 5.203010 12.118536 2.791751 10.044355 31 C 11.474840 6.616758 13.395559 4.229693 11.163313 32 H 4.769754 4.230482 4.838646 5.697222 5.924842 33 H 3.245720 3.817282 6.102043 4.692541 3.888682 34 H 2.642745 4.444860 5.188091 5.972077 4.134696 35 H 6.321342 4.870029 5.694112 4.863491 6.510871 36 H 5.984526 5.798458 4.302512 6.375357 6.461750 37 H 6.875143 4.677804 5.930649 5.330816 7.535793 38 H 3.770868 5.622295 5.056983 5.623110 3.251002 39 H 4.680513 7.217183 3.372257 7.354252 4.238042 40 H 4.581422 8.524501 2.163060 9.986849 5.829516 41 H 5.641866 9.388825 2.141541 9.781193 5.300084 42 H 1.081185 6.861974 4.882270 8.273757 3.152447 43 H 7.557566 1.079923 9.796756 2.941684 8.488374 44 H 3.135873 8.551681 5.751254 8.775020 1.080506 45 H 9.162976 2.726933 11.317272 2.161999 9.694889 46 H 7.454924 4.031107 8.803345 2.146696 7.218866 47 H 10.969168 5.068156 13.169611 3.406309 11.139325 48 H 9.610267 5.890341 11.100753 3.406711 9.086213 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152553 8.075687 7.531571 8.391765 33 H 5.792713 4.971662 6.892151 6.215978 7.073032 34 H 7.002939 6.439680 8.235321 7.760955 8.568219 35 H 6.183871 4.662481 7.124313 5.845835 6.978324 36 H 7.651087 6.349439 8.708744 7.584982 8.678829 37 H 6.461450 5.534641 7.555083 6.775382 7.690721 38 H 6.962022 5.267245 7.824814 6.357200 7.560729 39 H 8.745056 6.945561 9.631537 8.025169 9.310943 40 H 11.157769 10.230832 12.393537 11.562805 12.578040 41 H 11.162449 9.422364 12.094517 10.502157 11.793645 42 H 9.287834 8.600842 10.443775 9.836339 10.691860 43 H 2.916091 4.304248 4.246766 5.302420 5.276889 44 H 9.947170 8.448667 10.720519 9.341152 10.442383 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398661 3.329167 0.000000 34 H 9.946910 2.562139 1.782539 0.000000 35 H 8.226907 3.061649 4.269606 4.699686 0.000000 36 H 9.963401 2.502391 4.747983 4.521845 1.777480 37 H 9.003322 2.488095 4.909165 4.831488 1.774752 38 H 8.741205 4.038719 2.568015 3.507108 3.450680 39 H 10.467933 4.301057 4.513787 4.670731 3.444613 40 H 13.943080 4.520721 6.127512 4.696261 6.453736 41 H 12.943859 5.785752 6.577199 6.217360 5.484676 42 H 12.000904 4.678429 3.636451 2.534655 6.707187 43 H 6.618953 5.166569 4.632180 5.206701 5.932627 44 H 11.473232 6.864983 4.778306 5.186492 7.124822 45 H 4.587350 6.825800 5.997184 7.006951 6.639294 46 H 4.600700 5.592626 4.468101 5.939810 3.822098 47 H 2.674357 8.951051 7.786844 9.075387 8.139034 48 H 2.673183 8.068001 6.701646 8.300840 6.074220 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801231 0.000000 39 H 3.095564 4.632683 2.389881 0.000000 40 H 4.975496 6.200925 5.988352 4.955792 0.000000 41 H 4.460486 6.230146 4.724754 2.501792 4.297665 42 H 6.205232 6.991487 4.582167 5.346242 4.212533 43 H 6.842709 5.654938 6.600624 8.272141 9.365414 44 H 7.148530 8.296895 3.768048 4.598905 6.604826 45 H 7.950822 6.661170 7.482086 9.248868 11.196744 46 H 5.533361 4.945330 4.345965 5.923676 9.468857 47 H 9.689021 8.460602 8.859077 10.691140 13.301381 48 H 7.840472 7.199116 6.449708 8.003793 11.902857 41 42 43 44 45 41 H 0.000000 42 H 6.127890 0.000000 43 H 10.431206 7.513220 0.000000 44 H 5.502920 4.168881 9.341035 0.000000 45 H 11.600607 9.310665 2.267057 10.392969 0.000000 46 H 8.400488 8.022821 4.774073 7.655316 4.295411 47 H 13.147650 11.271439 4.702733 11.667785 2.461253 48 H 10.446537 10.256015 6.322295 9.330829 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612158215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2759. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2631 2174. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000759 -0.000003140 -0.000002032 2 9 0.000000508 -0.000002428 -0.000000165 3 9 -0.000000310 0.000001271 0.000000622 4 8 -0.000000312 0.000001398 0.000000651 5 7 0.000000134 -0.000001194 0.000003156 6 7 0.000000207 -0.000000167 -0.000001546 7 7 -0.000000241 0.000000286 0.000004023 8 7 -0.000000120 -0.000001264 0.000005182 9 7 -0.000000466 0.000002740 -0.000001121 10 6 -0.000000024 0.000000000 0.000000279 11 6 0.000000191 -0.000000434 -0.000001562 12 6 0.000000189 -0.000001393 0.000001484 13 6 -0.000000090 0.000000339 0.000000334 14 6 -0.000000044 0.000001014 -0.000002739 15 6 0.000000241 -0.000001113 -0.000001586 16 6 0.000000136 -0.000000883 0.000000183 17 6 -0.000000410 0.000001931 0.000000678 18 6 0.000000357 -0.000001098 -0.000001671 19 6 0.000000144 -0.000000612 0.000000244 20 6 -0.000000549 0.000002256 0.000000758 21 6 0.000000149 -0.000001990 0.000003828 22 6 0.000000702 -0.000002780 -0.000001975 23 6 -0.000000210 0.000000989 0.000000540 24 6 0.000000110 -0.000000313 -0.000001599 25 6 -0.000000410 0.000000139 0.000005334 26 6 0.000000374 -0.000001085 -0.000001983 27 6 -0.000000183 0.000001288 -0.000001081 28 6 0.000000188 -0.000000309 -0.000001901 29 6 -0.000000326 0.000002067 -0.000000911 30 6 -0.000000142 0.000001285 -0.000001369 31 6 -0.000000464 0.000002079 -0.000001158 32 1 0.000000407 -0.000001424 -0.000001921 33 1 0.000000194 -0.000001440 0.000001590 34 1 0.000000464 -0.000002585 0.000001036 35 1 -0.000000256 0.000002008 -0.000002406 36 1 -0.000000142 0.000001482 -0.000002699 37 1 0.000000109 0.000000662 -0.000004024 38 1 -0.000000435 0.000001549 0.000001882 39 1 -0.000000643 0.000002921 0.000000827 40 1 0.000000323 -0.000001606 0.000000066 41 1 -0.000000769 0.000003491 0.000000989 42 1 0.000000411 -0.000003165 0.000003463 43 1 0.000000885 -0.000003749 -0.000002069 44 1 -0.000000584 0.000001027 0.000006228 45 1 0.000000631 -0.000002350 -0.000002394 46 1 -0.000000336 0.000001925 -0.000000760 47 1 0.000000319 -0.000000959 -0.000002169 48 1 -0.000000661 0.000003334 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001708 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 0.000000054 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= -1.86D-11 DEPred=-1.64D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00058 0.00283 0.00357 0.00453 0.00616 Eigenvalues --- 0.00907 0.00990 0.01320 0.01498 0.01546 Eigenvalues --- 0.01602 0.01851 0.01964 0.02091 0.02112 Eigenvalues --- 0.02148 0.02154 0.02186 0.02192 0.02199 Eigenvalues --- 0.02204 0.02213 0.02217 0.02239 0.02266 Eigenvalues --- 0.02273 0.02282 0.02306 0.02314 0.02486 Eigenvalues --- 0.02507 0.02720 0.02787 0.02985 0.04100 Eigenvalues --- 0.04897 0.05203 0.05384 0.05640 0.05710 Eigenvalues --- 0.05761 0.05839 0.06746 0.07148 0.07503 Eigenvalues --- 0.07891 0.08429 0.08873 0.09260 0.12395 Eigenvalues --- 0.14130 0.14833 0.15272 0.15973 0.15995 Eigenvalues --- 0.16000 0.16001 0.16006 0.16007 0.16016 Eigenvalues --- 0.16034 0.16048 0.16105 0.16314 0.17315 Eigenvalues --- 0.17671 0.20232 0.20638 0.20685 0.22055 Eigenvalues --- 0.22462 0.22777 0.23097 0.23736 0.24072 Eigenvalues --- 0.24276 0.24654 0.24928 0.25001 0.25208 Eigenvalues --- 0.25478 0.25972 0.26768 0.26915 0.28069 Eigenvalues --- 0.28493 0.29372 0.30350 0.31545 0.31807 Eigenvalues --- 0.32607 0.33824 0.34117 0.34283 0.34553 Eigenvalues --- 0.34579 0.34693 0.35001 0.35101 0.35298 Eigenvalues --- 0.35462 0.35485 0.35534 0.35622 0.35685 Eigenvalues --- 0.35702 0.35892 0.35950 0.36401 0.36678 Eigenvalues --- 0.37343 0.40113 0.41341 0.42234 0.42709 Eigenvalues --- 0.43123 0.43496 0.44460 0.46000 0.46250 Eigenvalues --- 0.46641 0.46855 0.47312 0.47546 0.47689 Eigenvalues --- 0.48130 0.49468 0.50480 0.51611 0.52458 Eigenvalues --- 0.52970 0.53500 0.55545 0.56569 0.60455 Eigenvalues --- 0.63721 0.66016 1.30505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-9.00042462D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48623 0.51377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 -0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 -0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 -0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 -0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 0.00000 -0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 -0.00000 0.00000 2.20331 A48 2.04214 0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 -0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 -0.00000 -0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 0.00000 0.00000 0.00000 0.00000 1.92504 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 -0.00000 -0.00000 0.00000 -0.00000 2.10963 A59 2.25226 -0.00000 0.00000 -0.00000 0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 -0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A65 2.07988 -0.00000 -0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 -0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 0.00000 -0.00000 0.00000 2.09990 A71 2.07696 0.00000 -0.00000 0.00000 -0.00000 2.07696 A72 2.10572 0.00000 0.00000 -0.00000 0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 -0.00000 0.00000 2.08683 A76 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 0.00000 -0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 -0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 0.00000 -0.00000 0.00000 0.00000 2.10049 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A84 3.14173 0.00000 -0.00000 0.00000 -0.00000 3.14173 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 -3.13837 0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D3 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12661 0.00000 0.00000 -0.00000 0.00000 3.12661 D5 -2.90018 0.00000 0.00000 0.00000 0.00000 -2.90018 D6 -0.82132 -0.00000 0.00000 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D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 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 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.794091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757914 -1.550564 2.613071 2 9 0 -3.555509 -0.924497 1.740373 3 9 0 -6.938732 -0.986766 -1.491341 4 8 0 -0.783480 0.306941 -1.221737 5 7 0 -2.203945 2.004667 0.784562 6 7 0 1.569244 -1.036890 0.238653 7 7 0 -1.994787 2.742644 -0.325213 8 7 0 -3.829932 3.466252 0.764796 9 7 0 8.696933 0.780172 -1.731247 10 6 0 -1.506683 -0.179439 -0.116625 11 6 0 -0.867546 -1.537786 0.291043 12 6 0 -1.387873 0.834097 1.047028 13 6 0 -2.976266 -0.397496 -0.489792 14 6 0 -0.783496 -2.491106 -0.903669 15 6 0 0.498767 -1.349436 0.899632 16 6 0 -3.934637 -0.764446 0.453130 17 6 0 -3.420276 -0.237466 -1.803047 18 6 0 2.669163 -0.932605 1.066610 19 6 0 -5.270054 -0.968570 0.152851 20 6 0 -4.752028 -0.433266 -2.158136 21 6 0 -3.306812 2.438548 1.412952 22 6 0 2.416287 -1.173655 2.389636 23 6 0 -5.651806 -0.795550 -1.168969 24 6 0 3.973955 -0.574159 0.479409 25 6 0 -2.993646 3.608026 -0.292552 26 6 0 5.158129 -0.666380 1.223091 27 6 0 4.034356 -0.132058 -0.848487 28 6 0 6.375398 -0.316907 0.660535 29 6 0 5.247176 0.218424 -1.422424 30 6 0 6.421056 0.127669 -0.666456 31 6 0 7.681724 0.489090 -1.256175 32 1 0 -1.519434 -1.969350 1.057739 33 1 0 -0.343565 1.144353 1.131961 34 1 0 -1.718985 0.407367 1.993653 35 1 0 -0.125217 -2.073258 -1.666057 36 1 0 -1.773571 -2.651013 -1.336569 37 1 0 -0.383522 -3.455329 -0.583051 38 1 0 -1.026595 1.241781 -1.341635 39 1 0 -2.695063 0.039492 -2.559110 40 1 0 -5.980301 -1.249143 0.920330 41 1 0 -5.093590 -0.310051 -3.178666 42 1 0 -3.674894 1.985476 2.323008 43 1 0 3.095593 -1.143320 3.228598 44 1 0 -3.115185 4.364807 -1.054132 45 1 0 5.135387 -1.024873 2.246376 46 1 0 3.117509 -0.064873 -1.422020 47 1 0 7.289593 -0.391471 1.238426 48 1 0 5.290849 0.562733 -2.449575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445130 0.000000 3 F 8.740848 4.679107 0.000000 4 O 4.531221 4.239655 6.295514 0.000000 5 N 4.975512 3.364565 6.045379 2.987512 0.000000 6 N 2.561245 5.341431 8.682226 3.077975 4.877093 7 N 5.885788 4.488922 6.301662 2.864205 1.349058 8 N 7.045061 4.506189 5.880830 4.817513 2.186425 9 N 9.345236 12.848361 15.737015 9.505881 11.254236 10 C 3.802581 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351363 2.387172 3.818180 12 C 3.569804 2.876113 6.369528 2.406341 1.450895 13 C 4.990132 2.363660 4.129343 2.416668 2.826808 14 C 3.953229 4.138753 6.363594 2.816067 5.007971 15 C 1.744557 4.162279 7.820784 2.981266 4.309049 16 C 5.225262 1.351425 3.585384 3.725968 3.282244 17 C 6.219614 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261035 9.942720 4.323626 5.696868 19 C 6.536650 2.337056 2.342687 4.862691 4.317432 20 C 7.373753 4.107473 2.352159 4.144168 4.593007 21 C 5.820249 3.388086 5.775685 4.225226 1.341433 22 C 1.715279 6.012152 10.129822 5.047047 5.833056 23 C 7.480533 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642355 11.096884 5.128686 6.701485 25 C 7.009129 4.999224 6.173566 4.079875 2.086759 26 C 4.698480 8.732794 12.401808 6.498250 7.843911 27 C 4.972887 8.058300 11.025082 4.852172 6.793294 28 C 6.073749 10.007903 13.503530 7.428436 8.888769 29 C 6.290310 9.423206 12.245553 6.034643 7.973748 30 C 6.755955 10.316575 13.431542 7.228126 8.945346 31 C 8.189651 11.715499 14.696638 8.467233 10.207254 32 H 2.789400 2.388160 6.068943 3.304412 4.041781 33 H 3.266423 3.868707 7.410776 2.536666 2.078904 34 H 3.217483 2.282725 6.429195 3.350222 2.061178 35 H 4.400461 4.968935 6.901810 2.509198 5.191927 36 H 4.818616 3.952687 5.428864 3.121371 5.134177 37 H 3.891811 4.675993 7.063255 3.836999 5.915729 38 H 5.159589 4.537283 6.319984 0.973348 2.547324 39 H 6.418939 4.489454 4.494670 2.348243 3.909380 40 H 6.954119 2.580209 2.608369 5.832392 4.986639 41 H 8.326055 5.190393 2.590282 4.773605 5.423573 42 H 5.677808 2.970128 5.834048 4.872676 2.128585 43 H 2.451421 6.819081 11.090086 6.079140 6.630856 44 H 7.964978 5.998323 6.591661 4.683078 3.127525 45 H 4.424147 8.706192 12.639474 6.988169 8.073463 46 H 4.904785 7.434302 10.098647 3.923783 6.121263 47 H 6.774656 10.869788 14.500042 8.468452 9.801772 48 H 7.116453 9.900787 12.364539 6.202459 8.289195 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050263 2.253771 0.000000 9 N 7.614865 10.960889 13.052493 0.000000 10 C 3.212907 2.969903 4.411967 10.375049 0.000000 11 C 2.488290 4.469063 5.834430 10.046981 1.555570 12 C 3.591462 2.427744 3.601604 10.460642 1.547727 13 C 4.647700 3.294066 4.151059 11.797953 1.531821 14 C 2.992496 5.403145 6.895989 10.063035 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534463 16 C 5.514793 4.082709 4.243454 12.911774 2.561604 17 C 5.450040 3.618987 4.525391 12.160078 2.551318 18 C 1.380655 6.098938 7.853615 6.862625 4.405110 19 C 6.840177 4.972829 4.702774 14.201572 3.854647 20 C 6.787300 4.587852 4.959842 13.510337 3.842455 21 C 6.101932 2.198886 1.322851 12.519029 3.526178 22 C 2.315797 6.493487 7.948842 7.761806 4.760200 23 C 7.360924 5.157958 5.022114 14.445946 4.320771 24 C 2.460633 6.875643 8.792440 5.387739 5.527065 25 C 6.532793 1.321996 1.355529 12.113473 4.072702 26 C 3.739852 8.073592 9.903228 4.831538 6.815546 27 C 2.842071 6.699872 8.797587 4.832293 5.589363 28 C 4.878060 8.966188 10.884480 3.509093 7.921494 29 C 4.226366 7.747359 9.885656 3.508811 6.890429 30 C 5.071045 8.819350 10.875539 2.595989 7.952715 31 C 6.474993 9.978980 12.060930 1.158047 9.282905 32 H 3.328711 4.933701 5.913543 10.941319 2.140811 33 H 3.035565 2.721106 4.204852 9.490057 2.159684 34 H 3.997293 3.302533 3.914456 11.068207 2.200611 35 H 2.751940 5.337234 7.093668 9.272359 2.809935 36 H 4.032509 5.492114 6.787142 11.025436 2.769146 37 H 3.215173 6.409174 7.848740 10.085260 3.494352 38 H 3.798425 2.055018 4.152592 9.742272 1.936751 39 H 5.212523 3.575992 4.907032 11.446027 2.725052 40 H 7.583229 5.776683 5.184904 15.052248 4.715167 41 H 7.523279 5.202281 5.604301 13.909066 4.717951 42 H 6.401579 3.226319 2.155170 13.074855 3.916607 43 H 3.358696 7.324087 8.676484 7.724953 5.770661 44 H 7.265913 2.101911 2.150991 12.362614 4.910842 45 H 4.092489 8.464433 10.136183 5.635981 7.100396 46 H 2.469772 5.934703 8.094315 5.651521 4.806280 47 H 5.842816 9.923071 11.779227 3.488884 8.902561 48 H 4.861657 7.895912 10.097091 3.487790 7.224952 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059859 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167235 3.064973 1.393639 3.840827 4.494068 17 C 3.548589 3.660851 1.395490 3.583349 4.888747 18 C 3.670975 4.425061 5.880442 4.269868 2.216359 19 C 4.441304 4.372698 2.449608 4.854231 5.829411 20 C 4.723097 4.816308 2.436798 4.643021 6.144930 21 C 4.797910 2.527942 3.431158 6.002945 5.393955 22 C 3.914108 4.506140 6.162236 4.777044 2.434727 23 C 5.056847 5.074201 2.788950 5.161951 6.512714 24 C 4.940059 5.572663 7.019696 5.312337 3.585327 25 C 5.598239 3.473855 4.010414 6.515953 6.180185 26 C 6.159287 6.718078 8.317130 6.569295 4.720259 27 C 5.225250 5.824689 7.024809 5.364685 4.127750 28 C 7.354407 7.857643 9.422492 7.643535 5.971438 29 C 6.588631 7.106414 8.299045 6.631716 5.513394 30 C 7.537523 8.025860 9.413643 7.669408 6.301427 31 C 8.921441 9.363832 10.722226 8.981412 7.721564 32 H 1.095001 2.806552 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189736 2.642439 34 H 2.721663 1.089878 2.897595 4.203660 3.033424 35 H 2.160560 4.172270 3.510022 1.090488 2.737888 36 H 2.170087 4.239845 2.691068 1.092347 3.443576 37 H 2.162241 4.697344 4.010157 1.092017 2.722419 38 H 3.227527 2.449988 2.685905 3.766345 3.750256 39 H 3.735104 3.917189 2.133568 3.577499 4.908418 40 H 5.159417 5.044436 3.426072 5.645904 6.479877 41 H 5.604076 5.735669 3.423559 5.339431 6.999092 42 H 4.942010 2.860816 3.752131 6.229881 5.528751 43 H 4.948869 5.363851 7.158921 5.825761 3.494292 44 H 6.457708 4.456949 4.797636 7.243132 7.037785 45 H 6.334161 6.888187 8.583655 6.863366 4.839143 46 H 4.580908 5.215631 6.173636 4.623108 3.728000 47 H 8.291591 8.765675 10.410314 8.612305 6.866425 48 H 7.060382 7.543554 8.550321 6.972333 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767527 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402145 4.185280 6.870000 4.129240 4.805063 22 C 6.652199 7.247104 1.368375 8.007815 8.521453 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910925 7.745813 1.475049 9.258180 9.116977 25 C 4.534316 4.153482 7.384583 5.130853 4.785849 26 C 9.125835 9.106619 2.508050 10.487313 10.473694 27 C 8.099319 7.516238 2.484396 9.395449 8.888557 28 C 10.321828 10.101029 3.778909 11.674714 11.479462 29 C 9.422814 8.687775 3.763815 10.700587 10.047390 30 C 10.454172 9.913475 4.266661 11.770941 11.286167 31 C 11.808172 11.139181 5.704587 13.109488 12.500498 32 H 2.765964 3.846650 4.315004 3.985917 4.811556 33 H 4.123121 4.471000 3.659857 5.449165 5.722601 34 H 2.942018 4.210122 4.680895 4.229875 5.209929 35 H 4.551442 3.774429 4.071500 5.567595 4.933468 36 H 3.381179 2.958792 5.335361 4.156246 3.803234 37 H 4.574379 4.589653 4.290034 5.532063 5.540542 38 H 3.962681 2.851452 4.917950 5.012593 4.165490 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335563 4.693680 7.095125 3.997563 5.204919 43 H 7.567755 8.282185 2.213694 8.914864 9.544959 44 H 5.408565 4.672779 8.125196 5.877515 5.188408 45 H 9.249264 9.498274 2.735438 10.614104 10.840235 46 H 7.330645 6.551153 2.673434 8.581847 7.912471 47 H 11.257848 11.134432 4.655182 12.619677 12.511555 48 H 9.762003 8.771661 4.633879 10.984088 10.096353 21 22 23 24 25 21 C 0.000000 22 C 6.837820 0.000000 23 C 4.756543 8.826141 0.000000 24 C 7.934574 2.536669 9.768389 0.000000 25 C 2.091530 7.702336 5.217797 8.162968 0.000000 26 C 9.018418 3.022558 11.072187 1.401369 9.328406 27 C 8.100301 3.766764 9.714147 1.400860 7.980608 28 C 10.094744 4.404357 12.174967 2.421965 10.202571 29 C 9.281111 4.948092 10.948981 2.422034 8.982046 30 C 10.212517 5.203010 12.118533 2.791751 10.044366 31 C 11.474866 6.616758 13.395556 4.229693 11.163326 32 H 4.769745 4.230482 4.838650 5.697222 5.924839 33 H 3.245725 3.817288 6.102043 4.692556 3.888683 34 H 2.642746 4.444874 5.188089 5.972093 4.134697 35 H 6.321332 4.870028 5.694104 4.863489 6.510867 36 H 5.984507 5.798457 4.302504 6.375355 6.461744 37 H 6.875132 4.677802 5.930644 5.330812 7.535789 38 H 3.770861 5.622291 5.056986 5.623108 3.250997 39 H 4.680490 7.217182 3.372257 7.354248 4.238027 40 H 4.581406 8.524509 2.163060 9.986852 5.829519 41 H 5.641837 9.388826 2.141541 9.781188 5.300071 42 H 1.081185 6.861999 4.882232 8.273782 3.152447 43 H 7.557589 1.079923 9.796761 2.941684 8.488382 44 H 3.135873 8.551683 5.751253 8.775023 1.080506 45 H 9.163002 2.726933 11.317274 2.161999 9.694900 46 H 7.454936 4.031108 8.803340 2.146696 7.218871 47 H 10.969196 5.068156 13.169610 3.406309 11.139339 48 H 9.610285 5.890341 11.100747 3.406712 9.086222 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805507 6.152554 8.075686 7.531571 8.391764 33 H 5.792728 4.971678 6.892168 6.215996 7.073050 34 H 7.002957 6.439695 8.235339 7.760972 8.568237 35 H 6.183868 4.662480 7.124310 5.845833 6.978321 36 H 7.651084 6.349438 8.708741 7.584980 8.678826 37 H 6.461445 5.534638 7.555077 6.775379 7.690715 38 H 6.962019 5.267244 7.824813 6.357200 7.560728 39 H 8.745051 6.945555 9.631531 8.025162 9.310936 40 H 11.157773 10.230833 12.393541 11.562806 12.578042 41 H 11.162445 9.422357 12.094511 10.502148 11.793637 42 H 9.287866 8.600864 10.443809 9.836364 10.691891 43 H 2.916091 4.304248 4.246766 5.302420 5.276890 44 H 9.947176 8.448670 10.720527 9.341157 10.442390 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398679 3.329163 0.000000 34 H 9.946929 2.562136 1.782539 0.000000 35 H 8.226904 3.061650 4.269613 4.699689 0.000000 36 H 9.963398 2.502391 4.747985 4.521841 1.777479 37 H 9.003317 2.488095 4.909168 4.831488 1.774752 38 H 8.741205 4.038719 2.568015 3.507107 3.450683 39 H 10.467926 4.301063 4.513786 4.670729 3.444614 40 H 13.943082 4.520721 6.127512 4.696260 6.453726 41 H 12.943849 5.785758 6.577198 6.217358 5.484671 42 H 12.000937 4.678415 3.636459 2.534656 6.707173 43 H 6.618954 5.166569 4.632186 5.206715 5.932626 44 H 11.473240 6.864981 4.778306 5.186492 7.124819 45 H 4.587350 6.825799 5.997197 7.006967 6.639291 46 H 4.600700 5.592626 4.468117 5.939824 3.822098 47 H 2.674357 8.951050 7.786860 9.075406 8.139031 48 H 2.673183 8.068002 6.701664 8.300855 6.074218 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801233 0.000000 39 H 3.095573 4.632689 2.389880 0.000000 40 H 4.975482 6.200915 5.988355 4.955792 0.000000 41 H 4.460488 6.230147 4.724755 2.501792 4.297665 42 H 6.205205 6.991471 4.582159 5.346214 4.212501 43 H 6.842708 5.654935 6.600620 8.272141 9.365423 44 H 7.148527 8.296893 3.768044 4.598893 6.604833 45 H 7.950819 6.661165 7.482083 9.248865 11.196750 46 H 5.533361 4.945329 4.345964 5.923669 9.468856 47 H 9.689018 8.460596 8.859075 10.691135 13.301386 48 H 7.840470 7.199112 6.449709 8.003785 11.902856 41 42 43 44 45 41 H 0.000000 42 H 6.127852 0.000000 43 H 10.431208 7.513252 0.000000 44 H 5.502911 4.168881 9.341039 0.000000 45 H 11.600604 9.310699 2.267057 10.392975 0.000000 46 H 8.400480 8.022836 4.774073 7.655317 4.295411 47 H 13.147644 11.271476 4.702733 11.667794 2.461253 48 H 10.446526 10.256038 6.322296 9.330833 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612873088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2402 727. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000738 -0.000003194 -0.000001922 2 9 0.000000447 -0.000002409 -0.000000131 3 9 -0.000000292 0.000001293 0.000000633 4 8 -0.000000409 0.000001437 0.000000720 5 7 -0.000000039 -0.000001142 0.000002949 6 7 0.000000178 -0.000000213 -0.000001535 7 7 -0.000000393 0.000000039 0.000003840 8 7 0.000000031 -0.000001084 0.000005382 9 7 -0.000000462 0.000002787 -0.000001107 10 6 0.000000062 -0.000000040 0.000000297 11 6 0.000000115 -0.000000419 -0.000001548 12 6 0.000000192 -0.000001374 0.000001453 13 6 -0.000000159 0.000000388 0.000000374 14 6 -0.000000033 0.000000995 -0.000002772 15 6 0.000000344 -0.000001065 -0.000001738 16 6 0.000000233 -0.000000866 0.000000149 17 6 -0.000000464 0.000001938 0.000000672 18 6 0.000000332 -0.000001131 -0.000001727 19 6 0.000000072 -0.000000595 0.000000203 20 6 -0.000000456 0.000002270 0.000000779 21 6 0.000000269 -0.000002054 0.000004055 22 6 0.000000712 -0.000002744 -0.000001933 23 6 -0.000000246 0.000000958 0.000000543 24 6 0.000000131 -0.000000308 -0.000001625 25 6 -0.000000345 0.000000102 0.000005256 26 6 0.000000290 -0.000001133 -0.000001996 27 6 -0.000000260 0.000001257 -0.000000975 28 6 0.000000207 -0.000000350 -0.000001781 29 6 -0.000000434 0.000002111 -0.000000941 30 6 -0.000000175 0.000001287 -0.000001315 31 6 -0.000000263 0.000002081 -0.000001266 32 1 0.000000432 -0.000001423 -0.000001961 33 1 0.000000180 -0.000001412 0.000001596 34 1 0.000000468 -0.000002621 0.000001008 35 1 -0.000000252 0.000002020 -0.000002395 36 1 -0.000000117 0.000001472 -0.000002681 37 1 0.000000129 0.000000669 -0.000004020 38 1 -0.000000399 0.000001545 0.000001882 39 1 -0.000000623 0.000002872 0.000000829 40 1 0.000000327 -0.000001589 0.000000072 41 1 -0.000000778 0.000003469 0.000001004 42 1 0.000000423 -0.000003117 0.000003474 43 1 0.000000875 -0.000003717 -0.000002076 44 1 -0.000000591 0.000001026 0.000006209 45 1 0.000000636 -0.000002358 -0.000002460 46 1 -0.000000352 0.000001937 -0.000000736 47 1 0.000000352 -0.000000966 -0.000002211 48 1 -0.000000634 0.000003369 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000076 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= -3.87D-11 DEPred=-7.79D-12 R= 4.96D+00 Trust test= 4.96D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00104 0.00225 0.00389 0.00480 0.00619 Eigenvalues --- 0.00926 0.00998 0.01306 0.01479 0.01507 Eigenvalues --- 0.01600 0.01848 0.01949 0.02091 0.02113 Eigenvalues --- 0.02148 0.02153 0.02185 0.02193 0.02197 Eigenvalues --- 0.02203 0.02214 0.02217 0.02238 0.02259 Eigenvalues --- 0.02273 0.02282 0.02302 0.02315 0.02477 Eigenvalues --- 0.02505 0.02648 0.02789 0.02967 0.04103 Eigenvalues --- 0.04896 0.05128 0.05344 0.05597 0.05640 Eigenvalues --- 0.05719 0.05817 0.06731 0.07032 0.07293 Eigenvalues --- 0.07817 0.08439 0.08799 0.09256 0.12288 Eigenvalues --- 0.13281 0.14639 0.15183 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16016 Eigenvalues --- 0.16038 0.16052 0.16105 0.16317 0.17235 Eigenvalues --- 0.17679 0.19572 0.20508 0.20799 0.22054 Eigenvalues --- 0.22448 0.22768 0.23089 0.23739 0.24088 Eigenvalues --- 0.24259 0.24637 0.24934 0.25006 0.25166 Eigenvalues --- 0.25513 0.25968 0.26678 0.27020 0.27883 Eigenvalues --- 0.28578 0.29369 0.30344 0.31332 0.31821 Eigenvalues --- 0.32470 0.33835 0.34117 0.34429 0.34564 Eigenvalues --- 0.34579 0.34736 0.34997 0.35090 0.35261 Eigenvalues --- 0.35466 0.35485 0.35536 0.35625 0.35681 Eigenvalues --- 0.35704 0.35894 0.35944 0.36455 0.36687 Eigenvalues --- 0.37482 0.40210 0.41410 0.42273 0.42506 Eigenvalues --- 0.42918 0.43401 0.44437 0.46059 0.46191 Eigenvalues --- 0.46636 0.46845 0.47321 0.47549 0.47699 Eigenvalues --- 0.48172 0.49468 0.50351 0.51690 0.52283 Eigenvalues --- 0.52965 0.53555 0.55637 0.56583 0.60701 Eigenvalues --- 0.63683 0.66102 1.30447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.16376714D-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: 0.90659 0.09341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 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 0.000133 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.189693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757903 -1.550568 2.613061 2 9 0 -3.555508 -0.924488 1.740370 3 9 0 -6.938738 -0.986762 -1.491336 4 8 0 -0.783484 0.306937 -1.221748 5 7 0 -2.203939 2.004660 0.784563 6 7 0 1.569242 -1.036900 0.238645 7 7 0 -1.994804 2.742627 -0.325221 8 7 0 -3.829897 3.466277 0.764846 9 7 0 8.696932 0.780183 -1.731232 10 6 0 -1.506684 -0.179444 -0.116636 11 6 0 -0.867548 -1.537794 0.291026 12 6 0 -1.387865 0.834088 1.047019 13 6 0 -2.976269 -0.397497 -0.489797 14 6 0 -0.783495 -2.491108 -0.903690 15 6 0 0.498763 -1.349447 0.899620 16 6 0 -3.934639 -0.764439 0.453128 17 6 0 -3.420281 -0.237473 -1.803052 18 6 0 2.669158 -0.932610 1.066606 19 6 0 -5.270057 -0.968562 0.152853 20 6 0 -4.752034 -0.433271 -2.158137 21 6 0 -3.306775 2.438565 1.412989 22 6 0 2.416276 -1.173655 2.389632 23 6 0 -5.651811 -0.795547 -1.168967 24 6 0 3.973950 -0.574161 0.479410 25 6 0 -2.993645 3.608029 -0.292532 26 6 0 5.158118 -0.666343 1.223107 27 6 0 4.034359 -0.132095 -0.848497 28 6 0 6.375388 -0.316867 0.660555 29 6 0 5.247180 0.218389 -1.422431 30 6 0 6.421053 0.127673 -0.666448 31 6 0 7.681722 0.489097 -1.256163 32 1 0 -1.519438 -1.969361 1.057718 33 1 0 -0.343556 1.144343 1.131944 34 1 0 -1.718970 0.407356 1.993646 35 1 0 -0.125218 -2.073254 -1.666076 36 1 0 -1.773570 -2.651017 -1.336591 37 1 0 -0.383517 -3.455330 -0.583076 38 1 0 -1.026606 1.241776 -1.341649 39 1 0 -2.695068 0.039478 -2.559119 40 1 0 -5.980303 -1.249129 0.920335 41 1 0 -5.093597 -0.310061 -3.178668 42 1 0 -3.674834 1.985505 2.323060 43 1 0 3.095577 -1.143316 3.228598 44 1 0 -3.115197 4.364808 -1.054112 45 1 0 5.135371 -1.024807 2.246402 46 1 0 3.117517 -0.064939 -1.422041 47 1 0 7.289578 -0.391401 1.238457 48 1 0 5.290860 0.562671 -2.449591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445119 0.000000 3 F 8.740837 4.679107 0.000000 4 O 4.531221 4.239655 6.295513 0.000000 5 N 4.975495 3.364553 6.045382 2.987514 0.000000 6 N 2.561245 5.341431 8.682228 3.077981 4.877090 7 N 5.885782 4.488898 6.301639 2.864200 1.349057 8 N 7.045037 4.506190 5.880884 4.817532 2.186425 9 N 9.345237 12.848355 15.737020 9.505883 11.254223 10 C 3.802575 2.863781 5.661163 1.407430 2.463460 11 C 2.834448 3.114783 6.351362 2.387172 3.818180 12 C 3.569789 2.876109 6.369531 2.406339 1.450895 13 C 4.990124 2.363659 4.129343 2.416668 2.826808 14 C 3.953234 4.138769 6.363599 2.816064 5.007972 15 C 1.744558 4.162279 7.820782 2.981269 4.309044 16 C 5.225252 1.351425 3.585384 3.725968 3.282237 17 C 6.219606 3.611942 3.610836 2.754450 3.633511 18 C 2.535013 6.261029 9.942719 4.323630 5.696856 19 C 6.536639 2.337056 2.342688 4.862691 4.317428 20 C 7.373744 4.107473 2.352158 4.144167 4.593014 21 C 5.820221 3.388093 5.775736 4.225243 1.341433 22 C 1.715279 6.012140 10.129813 5.047047 5.833036 23 C 7.480523 3.588225 1.340397 4.991880 4.852346 24 C 3.981055 7.642349 11.096884 5.128689 6.701473 25 C 7.009116 4.999209 6.173572 4.079885 2.086759 26 C 4.698481 8.732782 12.401806 6.498248 7.843880 27 C 4.972888 8.058301 11.025087 4.852183 6.793303 28 C 6.073750 10.007892 13.503531 7.428435 8.888741 29 C 6.290311 9.423205 12.245559 6.034652 7.973754 30 C 6.755956 10.316569 13.431546 7.228129 8.945334 31 C 8.189652 11.715493 14.696643 8.467236 10.207242 32 H 2.789402 2.388170 6.068936 3.304411 4.041781 33 H 3.266415 3.868706 7.410778 2.536662 2.078904 34 H 3.217459 2.282724 6.429202 3.350221 2.061178 35 H 4.400468 4.968947 6.901815 2.509193 5.191925 36 H 4.818619 3.952707 5.428872 3.121370 5.134183 37 H 3.891819 4.676013 7.063263 3.836995 5.915730 38 H 5.159592 4.537278 6.319975 0.973348 2.547328 39 H 6.418933 4.489454 4.494670 2.348244 3.909393 40 H 6.954107 2.580209 2.608369 5.832392 4.986632 41 H 8.326046 5.190393 2.590281 4.773605 5.423584 42 H 5.677770 2.970155 5.834128 4.872696 2.128585 43 H 2.451420 6.819065 11.090075 6.079139 6.630831 44 H 7.964969 5.998304 6.591656 4.683086 3.127525 45 H 4.424148 8.706176 12.639471 6.988165 8.073419 46 H 4.904785 7.434308 10.098654 3.923801 6.121293 47 H 6.774657 10.869774 14.500041 8.468448 9.801734 48 H 7.116454 9.900790 12.364548 6.202471 8.289215 6 7 8 9 10 6 N 0.000000 7 N 5.225438 0.000000 8 N 7.050263 2.253771 0.000000 9 N 7.614865 10.960897 13.052469 0.000000 10 C 3.212908 2.969894 4.411985 10.375046 0.000000 11 C 2.488290 4.469058 5.834445 10.046981 1.555570 12 C 3.591456 2.427744 3.601605 10.460627 1.547726 13 C 4.647702 3.294046 4.151091 11.797953 1.531821 14 C 2.992494 5.403136 6.896014 10.063035 2.546810 15 C 1.296341 4.946027 6.476624 8.869424 2.534462 16 C 5.514794 4.082684 4.243477 12.911772 2.561604 17 C 5.450042 3.618973 4.525445 12.160083 2.551318 18 C 1.380656 6.098942 7.853596 6.862625 4.405108 19 C 6.840179 4.972802 4.702806 14.201572 3.854647 20 C 6.787302 4.587835 4.959903 13.510344 3.842454 21 C 6.101926 2.198886 1.322852 12.518999 3.526196 22 C 2.315797 6.493483 7.948809 7.761807 4.760194 23 C 7.360926 5.157935 5.022166 14.445950 4.320771 24 C 2.460633 6.875648 8.792420 5.387740 5.527063 25 C 6.532799 1.321996 1.355529 12.113470 4.072708 26 C 3.739854 8.073580 9.903180 4.831538 6.815539 27 C 2.842068 6.699899 8.797595 4.832293 5.589367 28 C 4.878062 8.966179 10.884434 3.509093 7.921488 29 C 4.226363 7.747385 9.885661 3.508812 6.890432 30 C 5.071045 8.819358 10.875517 2.595989 7.952712 31 C 6.474992 9.978988 12.060906 1.158047 9.282903 32 H 3.328711 4.933694 5.913557 10.941319 2.140811 33 H 3.035557 2.721114 4.204844 9.490037 2.159683 34 H 3.997280 3.302533 3.914455 11.068185 2.200611 35 H 2.751942 5.337223 7.093689 9.272361 2.809934 36 H 4.032509 5.492104 6.787179 11.025438 2.769149 37 H 3.215167 6.409166 7.848762 10.085256 3.494352 38 H 3.798437 2.055015 4.152610 9.742280 1.936750 39 H 5.212525 3.575988 4.907090 11.446035 2.725052 40 H 7.583230 5.776654 5.184927 15.052247 4.715167 41 H 7.523281 5.202268 5.604371 13.909076 4.717950 42 H 6.401567 3.226319 2.155171 13.074811 3.916631 43 H 3.358696 7.324081 8.676440 7.724956 5.770654 44 H 7.265923 2.101911 2.150991 12.362621 4.910845 45 H 4.092494 8.464407 10.136117 5.635981 7.100385 46 H 2.469765 5.934750 8.094351 5.651522 4.806291 47 H 5.842819 9.923052 11.779164 3.488884 8.902552 48 H 4.861653 7.895952 10.097116 3.487790 7.224958 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059864 0.000000 15 C 1.507536 2.889449 3.861675 2.489880 0.000000 16 C 3.167239 3.064972 1.393638 3.840839 4.494067 17 C 3.548584 3.660855 1.395491 3.583345 4.888745 18 C 3.670975 4.425047 5.880440 4.269870 2.216360 19 C 4.441306 4.372698 2.449608 4.854242 5.829409 20 C 4.723093 4.816311 2.436797 4.643020 6.144927 21 C 4.797923 2.527943 3.431192 6.002968 5.393951 22 C 3.914108 4.506121 6.162229 4.777048 2.434727 23 C 5.056845 5.074203 2.788950 5.161956 6.512712 24 C 4.940059 5.572648 7.019695 5.312338 3.585327 25 C 5.598243 3.473856 4.010418 6.515961 6.180186 26 C 6.159290 6.718051 8.317125 6.569308 4.720261 27 C 5.225246 5.824690 7.024814 5.364672 4.127747 28 C 7.354409 7.857618 9.422489 7.643546 5.971440 29 C 6.588628 7.106412 8.299050 6.631705 5.513392 30 C 7.537523 8.025846 9.413643 7.669408 6.301426 31 C 8.921441 9.363818 10.722226 8.981412 7.721564 32 H 1.095001 2.806555 2.643466 2.158924 2.117174 33 H 2.859296 1.092727 3.455212 4.189732 2.642435 34 H 2.721662 1.089878 2.897599 4.203660 3.033412 35 H 2.160560 4.172265 3.510026 1.090488 2.737890 36 H 2.170087 4.239848 2.691077 1.092347 3.443576 37 H 2.162241 4.697343 4.010163 1.092017 2.722416 38 H 3.227528 2.449990 2.685899 3.766341 3.750263 39 H 3.735097 3.917195 2.133568 3.577488 4.908415 40 H 5.159420 5.044435 3.426072 5.645918 6.479875 41 H 5.604070 5.735674 3.423559 5.339426 6.999089 42 H 4.942029 2.860816 3.752180 6.229913 5.528742 43 H 4.948868 5.363830 7.158912 5.825766 3.494291 44 H 6.457711 4.456950 4.797635 7.243137 7.037789 45 H 6.334168 6.888150 8.583647 6.863388 4.839147 46 H 4.580900 5.215647 6.173645 4.623081 3.727994 47 H 8.291595 8.765643 10.410308 8.612321 6.866428 48 H 7.060377 7.543561 8.550329 6.972314 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634362 6.767527 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756177 1.392116 8.106935 2.428078 0.000000 21 C 3.402174 4.185330 6.869977 4.129278 4.805118 22 C 6.652189 7.247098 1.368375 8.007805 8.521446 23 C 2.362380 2.386051 8.617139 1.386679 1.385388 24 C 7.910922 7.745815 1.475049 9.258178 9.116979 25 C 4.534309 4.153501 7.384578 5.130848 4.785867 26 C 9.125827 9.106619 2.508050 10.487307 10.473694 27 C 8.099322 7.516245 2.484395 9.395453 8.888564 28 C 10.321822 10.101029 3.778910 11.674710 11.479464 29 C 9.422816 8.687782 3.763815 10.700591 10.047398 30 C 10.454170 9.913479 4.266661 11.770940 11.286172 31 C 11.808170 11.139186 5.704587 13.109488 12.500505 32 H 2.765965 3.846641 4.315005 3.985915 4.811546 33 H 4.123120 4.471002 3.659842 5.449165 5.722603 34 H 2.942022 4.210129 4.680873 4.229880 5.209937 35 H 4.551451 3.774426 4.071505 5.567604 4.933467 36 H 3.381196 2.958790 5.335363 4.156262 3.803233 37 H 4.574394 4.589650 4.290034 5.532077 5.540541 38 H 3.962673 2.851447 4.917958 5.012584 4.165483 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153590 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335617 4.693744 7.095090 3.997630 5.204995 43 H 7.567742 8.282177 2.213694 8.914851 9.544951 44 H 5.408552 4.672791 8.125197 5.877501 5.188417 45 H 9.249254 9.498271 2.735439 10.614096 10.840233 46 H 7.330652 6.551163 2.673433 8.581854 7.912480 47 H 11.257839 11.134431 4.655182 12.619670 12.511556 48 H 9.762009 8.771671 4.633878 10.984095 10.096364 21 22 23 24 25 21 C 0.000000 22 C 6.837783 0.000000 23 C 4.756593 8.826132 0.000000 24 C 7.934548 2.536669 9.768390 0.000000 25 C 2.091530 7.702321 5.217803 8.162965 0.000000 26 C 9.018367 3.022557 11.072185 1.401369 9.328380 27 C 8.100301 3.766766 9.714153 1.400860 7.980631 28 C 10.094694 4.404357 12.174966 2.421965 10.202547 29 C 9.281107 4.948094 10.948987 2.422034 8.982067 30 C 10.212489 5.203011 12.118536 2.791751 10.044364 31 C 11.474837 6.616759 13.395560 4.229693 11.163324 32 H 4.769760 4.230483 4.838643 5.697222 5.924841 33 H 3.245715 3.817272 6.102044 4.692538 3.888682 34 H 2.642745 4.444846 5.188096 5.972070 4.134696 35 H 6.321350 4.870035 5.694109 4.863494 6.510873 36 H 5.984543 5.798460 4.302513 6.375357 6.461756 37 H 6.875152 4.677807 5.930652 5.330810 7.535796 38 H 3.770877 5.622295 5.056978 5.623117 3.251007 39 H 4.680540 7.217178 3.372257 7.354252 4.238057 40 H 4.581435 8.524498 2.163060 9.986849 5.829507 41 H 5.641897 9.388821 2.141541 9.781191 5.300096 42 H 1.081185 6.861948 4.882309 8.273744 3.152448 43 H 7.557541 1.079923 9.796750 2.941685 8.488360 44 H 3.135873 8.551674 5.751249 8.775027 1.080506 45 H 9.162933 2.726930 11.317270 2.161999 9.694857 46 H 7.454962 4.031109 8.803349 2.146695 7.218919 47 H 10.969133 5.068156 13.169608 3.406309 11.139302 48 H 9.610298 5.890343 11.100757 3.406712 9.086261 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805511 6.152550 8.075689 7.531568 8.391764 33 H 5.792695 4.971678 6.892137 6.215991 7.073031 34 H 7.002921 6.439688 8.235305 7.760962 8.568214 35 H 6.183884 4.662469 7.124324 5.845823 6.978324 36 H 7.651097 6.349428 8.708752 7.584971 8.678828 37 H 6.461460 5.534616 7.555089 6.775358 7.690712 38 H 6.962019 5.267266 7.824813 6.357219 7.560737 39 H 8.745053 6.945564 9.631535 8.025172 9.310943 40 H 11.157766 10.230835 12.393534 11.562808 12.578040 41 H 11.162448 9.422365 12.094516 10.502157 11.793644 42 H 9.287801 8.600853 10.443745 9.836348 10.691849 43 H 2.916089 4.304252 4.246766 5.302424 5.276892 44 H 9.947158 8.448702 10.720511 9.341188 10.442397 45 H 1.084503 3.404051 2.133948 3.875354 3.386131 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398660 3.329169 0.000000 34 H 9.946906 2.562139 1.782539 0.000000 35 H 8.226906 3.061650 4.269604 4.699684 0.000000 36 H 9.963399 2.502389 4.747985 4.521847 1.777480 37 H 9.003313 2.488097 4.909164 4.831488 1.774751 38 H 8.741213 4.038718 2.568017 3.507110 3.450677 39 H 10.467934 4.301052 4.513788 4.670736 3.444603 40 H 13.943081 4.520721 6.127512 4.696265 6.453737 41 H 12.943858 5.785746 6.577200 6.217366 5.484667 42 H 12.000894 4.678438 3.636444 2.534654 6.707198 43 H 6.618956 5.166569 4.632168 5.206683 5.932633 44 H 11.473248 6.864981 4.778307 5.186492 7.124823 45 H 4.587349 6.825807 5.997155 7.006922 6.639316 46 H 4.600700 5.592619 4.468134 5.939830 3.822069 47 H 2.674357 8.951055 7.786821 9.075365 8.139051 48 H 2.673183 8.067996 6.701670 8.300855 6.074199 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801229 0.000000 39 H 3.095560 4.632677 2.389879 0.000000 40 H 4.975501 6.200934 5.988346 4.955792 0.000000 41 H 4.460483 6.230142 4.724749 2.501791 4.297665 42 H 6.205254 6.991501 4.582176 5.346273 4.212562 43 H 6.842711 5.654942 6.600622 8.272136 9.365408 44 H 7.148535 8.296897 3.768052 4.598917 6.604813 45 H 7.950840 6.661195 7.482076 9.248865 11.196739 46 H 5.533338 4.945286 4.346001 5.923681 9.468863 47 H 9.689034 8.460617 8.859071 10.691137 13.301377 48 H 7.840454 7.199081 6.449736 8.003798 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127930 0.000000 43 H 10.431201 7.513187 0.000000 44 H 5.502927 4.168881 9.341024 0.000000 45 H 11.600605 9.310615 2.267049 10.392940 0.000000 46 H 8.400489 8.022851 4.774078 7.655374 4.295411 47 H 13.147648 11.271396 4.702731 11.667764 2.461253 48 H 10.446538 10.256038 6.322301 9.330884 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598212 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611244160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= -0.000002 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3230 2896. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000616 -0.000003109 -0.000002376 2 9 0.000000503 -0.000002385 -0.000000233 3 9 -0.000000421 0.000001250 0.000000627 4 8 -0.000000271 0.000001328 0.000000474 5 7 -0.000000079 -0.000001082 0.000003258 6 7 0.000000315 -0.000000133 -0.000001424 7 7 -0.000000040 0.000000274 0.000003989 8 7 -0.000000106 -0.000001410 0.000004929 9 7 -0.000000636 0.000002658 -0.000001050 10 6 0.000000092 -0.000000108 0.000000443 11 6 0.000000234 -0.000000306 -0.000001535 12 6 0.000000087 -0.000001271 0.000001427 13 6 -0.000000244 0.000000285 -0.000000074 14 6 -0.000000038 0.000000917 -0.000002809 15 6 0.000000259 -0.000001113 -0.000001270 16 6 0.000000079 -0.000000972 0.000000449 17 6 -0.000000267 0.000001938 0.000000826 18 6 0.000000010 -0.000001056 -0.000001851 19 6 0.000000162 -0.000000579 0.000000227 20 6 -0.000000768 0.000002165 0.000000759 21 6 0.000000461 -0.000002108 0.000003925 22 6 0.000000868 -0.000002815 -0.000001766 23 6 -0.000000002 0.000001064 0.000000450 24 6 0.000000267 -0.000000375 -0.000001581 25 6 -0.000000595 0.000000268 0.000005530 26 6 0.000000547 -0.000001016 -0.000002070 27 6 -0.000000207 0.000001365 -0.000001217 28 6 -0.000000058 -0.000000473 -0.000001762 29 6 -0.000000314 0.000002077 -0.000000793 30 6 -0.000000183 0.000001282 -0.000001473 31 6 -0.000000227 0.000002233 -0.000001273 32 1 0.000000432 -0.000001478 -0.000001860 33 1 0.000000226 -0.000001448 0.000001621 34 1 0.000000443 -0.000002565 0.000001008 35 1 -0.000000268 0.000002013 -0.000002370 36 1 -0.000000170 0.000001502 -0.000002725 37 1 0.000000074 0.000000668 -0.000004034 38 1 -0.000000416 0.000001582 0.000001914 39 1 -0.000000619 0.000002933 0.000000872 40 1 0.000000327 -0.000001609 0.000000091 41 1 -0.000000761 0.000003496 0.000000983 42 1 0.000000348 -0.000003094 0.000003465 43 1 0.000000928 -0.000003761 -0.000002087 44 1 -0.000000585 0.000001022 0.000006205 45 1 0.000000629 -0.000002422 -0.000002356 46 1 -0.000000307 0.000001977 -0.000000751 47 1 0.000000351 -0.000001006 -0.000002161 48 1 -0.000000677 0.000003396 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 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 0.000000330 RMS 0.000000078 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= -2.18D-11 DEPred=-3.19D-11 R= 6.84D-01 Trust test= 6.84D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00099 0.00262 0.00318 0.00473 0.00621 Eigenvalues --- 0.00924 0.00995 0.01318 0.01494 0.01519 Eigenvalues --- 0.01600 0.01851 0.01969 0.02091 0.02112 Eigenvalues --- 0.02148 0.02154 0.02187 0.02193 0.02197 Eigenvalues --- 0.02204 0.02213 0.02217 0.02239 0.02258 Eigenvalues --- 0.02273 0.02283 0.02306 0.02315 0.02484 Eigenvalues --- 0.02506 0.02671 0.02790 0.02999 0.04098 Eigenvalues --- 0.04902 0.05210 0.05363 0.05633 0.05682 Eigenvalues --- 0.05720 0.05844 0.06792 0.07043 0.07393 Eigenvalues --- 0.07847 0.08428 0.08844 0.09271 0.12415 Eigenvalues --- 0.14277 0.14993 0.15263 0.15973 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16045 0.16050 0.16107 0.16317 0.17303 Eigenvalues --- 0.17705 0.20366 0.20538 0.21020 0.22057 Eigenvalues --- 0.22479 0.22769 0.23036 0.23715 0.24100 Eigenvalues --- 0.24246 0.24612 0.24929 0.25006 0.25209 Eigenvalues --- 0.25488 0.25964 0.26746 0.26962 0.28022 Eigenvalues --- 0.28678 0.29333 0.30380 0.31427 0.31929 Eigenvalues --- 0.32583 0.33880 0.34096 0.34310 0.34568 Eigenvalues --- 0.34579 0.34673 0.35000 0.35116 0.35269 Eigenvalues --- 0.35469 0.35486 0.35551 0.35627 0.35690 Eigenvalues --- 0.35712 0.35898 0.35945 0.36398 0.36670 Eigenvalues --- 0.37263 0.40234 0.41408 0.42265 0.42793 Eigenvalues --- 0.43072 0.43482 0.44449 0.46075 0.46284 Eigenvalues --- 0.46663 0.46898 0.47328 0.47544 0.47697 Eigenvalues --- 0.48172 0.49483 0.50411 0.51318 0.52317 Eigenvalues --- 0.52966 0.53449 0.55568 0.56566 0.60763 Eigenvalues --- 0.63585 0.66033 1.30515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-9.79366354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.91660733D-04 Quartic linear search produced a step of -0.27452. Iteration 1 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 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 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 -0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 0.00000 0.00000 1.92746 A22 1.89919 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 -0.00000 0.00000 0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 -0.00000 -0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 -0.00000 0.00000 -0.00000 0.00000 2.00345 A46 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 -0.00000 -0.00000 0.00000 -0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 -0.00000 0.00000 0.00000 2.12639 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 0.00000 -0.00000 0.00000 -0.00000 2.12465 A53 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21849 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25226 0.00000 -0.00000 0.00000 0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 -0.00000 0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08540 A65 2.07988 -0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 -0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 -0.00000 0.00000 0.00000 2.09990 A71 2.07696 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.10572 -0.00000 -0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 -0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 0.00000 -0.00000 0.00000 0.00000 2.08717 A79 2.10316 -0.00000 -0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 -0.00000 -0.00000 0.00000 -0.00000 2.09169 A84 3.14173 -0.00000 -0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 -0.00000 -0.00000 -0.00000 -0.00001 -3.13837 D3 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12661 0.00000 -0.00000 0.00000 0.00000 3.12661 D5 -2.90019 -0.00000 0.00000 -0.00000 0.00000 -2.90019 D6 -0.82133 0.00000 0.00000 0.00000 0.00000 -0.82132 D7 1.30075 0.00000 0.00000 0.00000 0.00000 1.30075 D8 3.02897 -0.00000 -0.00000 0.00000 -0.00000 3.02896 D9 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D10 -1.01986 -0.00000 -0.00001 0.00000 -0.00000 -1.01987 D11 1.05749 -0.00000 -0.00001 0.00000 -0.00000 1.05749 D12 3.12684 -0.00000 -0.00001 0.00000 -0.00000 3.12684 D13 1.96650 -0.00000 -0.00001 0.00001 -0.00001 1.96650 D14 -2.23933 -0.00000 -0.00001 0.00001 -0.00000 -2.23933 D15 -0.16998 -0.00000 -0.00001 0.00001 -0.00000 -0.16998 D16 -0.01983 0.00000 -0.00000 0.00000 0.00000 -0.01983 D17 3.12895 -0.00000 -0.00000 -0.00000 -0.00000 3.12895 D18 -3.01908 0.00000 0.00001 -0.00000 0.00000 -3.01908 D19 0.12970 0.00000 0.00001 -0.00000 0.00000 0.12970 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14032 0.00000 0.00000 0.00000 0.00000 3.14033 D22 -0.00053 -0.00000 -0.00000 0.00000 0.00000 -0.00053 D23 -3.13488 -0.00000 -0.00000 -0.00000 -0.00000 -3.13489 D24 -0.00406 -0.00000 -0.00000 -0.00000 -0.00000 -0.00406 D25 3.13231 0.00000 -0.00000 0.00000 0.00000 3.13231 D26 0.01601 -0.00000 -0.00000 -0.00000 -0.00000 0.01600 D27 -3.13318 0.00000 -0.00000 0.00000 0.00000 -3.13318 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 -0.92888 -0.00000 -0.00000 0.00000 -0.00000 -0.92888 D31 1.22447 -0.00000 -0.00000 0.00000 -0.00000 1.22447 D32 -3.00921 0.00000 -0.00000 0.00000 -0.00000 -3.00921 D33 -2.99496 -0.00000 -0.00000 -0.00000 -0.00000 -2.99496 D34 -0.84161 -0.00000 -0.00000 -0.00000 -0.00000 -0.84161 D35 1.20790 -0.00000 -0.00000 0.00000 -0.00000 1.20790 D36 1.16507 -0.00000 -0.00000 0.00000 -0.00000 1.16506 D37 -2.96477 -0.00000 -0.00000 0.00000 -0.00000 -2.96477 D38 -0.91526 0.00000 -0.00000 0.00000 -0.00000 -0.91527 D39 1.29054 0.00000 -0.00000 -0.00000 -0.00000 1.29053 D40 -0.78989 -0.00000 -0.00000 -0.00000 -0.00000 -0.78989 D41 -2.90116 -0.00000 -0.00000 -0.00000 -0.00000 -2.90117 D42 -2.94490 0.00000 -0.00000 -0.00000 -0.00000 -2.94490 D43 1.25786 0.00000 -0.00000 -0.00000 -0.00000 1.25786 D44 -0.85341 -0.00000 -0.00000 -0.00000 -0.00000 -0.85341 D45 -0.83210 -0.00000 -0.00000 -0.00000 -0.00000 -0.83210 D46 -2.91252 -0.00000 -0.00000 -0.00000 -0.00000 -2.91252 D47 1.25939 -0.00000 -0.00000 -0.00000 -0.00000 1.25938 D48 -3.04267 -0.00000 -0.00000 0.00000 -0.00000 -3.04267 D49 0.10016 -0.00000 -0.00000 0.00000 -0.00000 0.10016 D50 1.18219 0.00000 -0.00000 0.00000 -0.00000 1.18219 D51 -1.95817 0.00000 -0.00000 0.00000 -0.00000 -1.95817 D52 -0.93662 -0.00000 -0.00000 0.00000 -0.00000 -0.93663 D53 2.20621 -0.00000 -0.00000 0.00000 -0.00000 2.20621 D54 1.10609 0.00000 0.00000 0.00000 0.00000 1.10609 D55 -0.99506 0.00000 0.00000 0.00000 0.00000 -0.99505 D56 -3.08737 0.00000 0.00000 0.00000 0.00000 -3.08737 D57 -1.06305 -0.00000 0.00000 0.00000 0.00000 -1.06305 D58 3.11899 -0.00000 0.00000 0.00000 0.00000 3.11899 D59 1.02667 -0.00000 0.00000 0.00000 0.00000 1.02667 D60 -3.12889 0.00000 0.00000 0.00000 0.00000 -3.12888 D61 1.05315 0.00000 0.00000 0.00000 0.00000 1.05316 D62 -1.03916 0.00000 0.00000 0.00000 0.00000 -1.03916 D63 1.86191 0.00000 0.00000 0.00000 0.00000 1.86191 D64 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-0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 -0.00000 -0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95715 0.00000 0.00001 -0.00002 -0.00001 -2.95716 D90 0.18451 0.00000 0.00001 -0.00002 -0.00001 0.18450 D91 0.19259 0.00000 0.00001 -0.00002 -0.00001 0.19258 D92 -2.94893 -0.00000 0.00001 -0.00002 -0.00001 -2.94894 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 -0.00219 0.00000 -0.00000 0.00000 -0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 0.00000 -0.00000 -0.00000 0.02107 D103 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12059 0.00000 0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 -0.00000 0.00000 0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 0.00000 0.00000 3.13813 D109 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 -0.00000 0.00000 0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 0.00000 0.00000 -0.01067 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.205171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757907 -1.550569 2.613061 2 9 0 -3.555509 -0.924492 1.740370 3 9 0 -6.938736 -0.986767 -1.491339 4 8 0 -0.783484 0.306944 -1.221745 5 7 0 -2.203945 2.004662 0.784566 6 7 0 1.569244 -1.036892 0.238646 7 7 0 -1.994806 2.742634 -0.325215 8 7 0 -3.829911 3.466271 0.764842 9 7 0 8.696936 0.780171 -1.731237 10 6 0 -1.506685 -0.179440 -0.116633 11 6 0 -0.867546 -1.537789 0.291029 12 6 0 -1.387871 0.834092 1.047023 13 6 0 -2.976269 -0.397496 -0.489796 14 6 0 -0.783493 -2.491101 -0.903689 15 6 0 0.498764 -1.349440 0.899622 16 6 0 -3.934639 -0.764442 0.453127 17 6 0 -3.420280 -0.237469 -1.803052 18 6 0 2.669160 -0.932607 1.066606 19 6 0 -5.270056 -0.968567 0.152851 20 6 0 -4.752033 -0.433270 -2.158138 21 6 0 -3.306788 2.438561 1.412986 22 6 0 2.416280 -1.173659 2.389632 23 6 0 -5.651809 -0.795551 -1.168970 24 6 0 3.973953 -0.574161 0.479409 25 6 0 -2.993652 3.608031 -0.292529 26 6 0 5.158121 -0.666337 1.223107 27 6 0 4.034363 -0.132103 -0.848501 28 6 0 6.375390 -0.316865 0.660555 29 6 0 5.247185 0.218378 -1.422435 30 6 0 6.421057 0.127667 -0.666451 31 6 0 7.681726 0.489088 -1.256167 32 1 0 -1.519436 -1.969358 1.057720 33 1 0 -0.343562 1.144349 1.131953 34 1 0 -1.718978 0.407358 1.993648 35 1 0 -0.125215 -2.073246 -1.666074 36 1 0 -1.773567 -2.651009 -1.336591 37 1 0 -0.383516 -3.455324 -0.583076 38 1 0 -1.026606 1.241783 -1.341643 39 1 0 -2.695067 0.039485 -2.559116 40 1 0 -5.980302 -1.249138 0.920332 41 1 0 -5.093595 -0.310058 -3.178669 42 1 0 -3.674852 1.985497 2.323054 43 1 0 3.095583 -1.143327 3.228596 44 1 0 -3.115201 4.364811 -1.054108 45 1 0 5.135372 -1.024794 2.246405 46 1 0 3.117522 -0.064951 -1.422046 47 1 0 7.289580 -0.391395 1.238459 48 1 0 5.290865 0.562653 -2.449598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445123 0.000000 3 F 8.740840 4.679107 0.000000 4 O 4.531222 4.239655 6.295513 0.000000 5 N 4.975503 3.364555 6.045381 2.987514 0.000000 6 N 2.561245 5.341432 8.682227 3.077981 4.877093 7 N 5.885786 4.488903 6.301644 2.864202 1.349057 8 N 7.045046 4.506191 5.880876 4.817529 2.186425 9 N 9.345238 12.848360 15.737022 9.505888 11.254238 10 C 3.802578 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114782 6.351362 2.387172 3.818180 12 C 3.569796 2.876109 6.369530 2.406340 1.450895 13 C 4.990127 2.363660 4.129343 2.416669 2.826809 14 C 3.953232 4.138766 6.363597 2.816064 5.007971 15 C 1.744558 4.162280 7.820782 2.981269 4.309046 16 C 5.225255 1.351425 3.585384 3.725968 3.282239 17 C 6.219608 3.611942 3.610837 2.754450 3.633509 18 C 2.535012 6.261032 9.942720 4.323632 5.696864 19 C 6.536642 2.337056 2.342687 4.862691 4.317429 20 C 7.373746 4.107473 2.352159 4.144168 4.593013 21 C 5.820230 3.388093 5.775727 4.225241 1.341433 22 C 1.715279 6.012145 10.129817 5.047050 5.833047 23 C 7.480526 3.588225 1.340398 4.991880 4.852346 24 C 3.981055 7.642353 11.096886 5.128692 6.701483 25 C 7.009123 4.999213 6.173573 4.079885 2.086759 26 C 4.698480 8.732786 12.401808 6.498250 7.843888 27 C 4.972889 8.058306 11.025089 4.852188 6.793318 28 C 6.073749 10.007896 13.503532 7.428437 8.888750 29 C 6.290311 9.423211 12.245562 6.034658 7.973770 30 C 6.755956 10.316574 13.431548 7.228133 8.945347 31 C 8.189652 11.715498 14.696645 8.467240 10.207256 32 H 2.789401 2.388168 6.068937 3.304411 4.041782 33 H 3.266419 3.868705 7.410778 2.536665 2.078904 34 H 3.217469 2.282722 6.429198 3.350221 2.061178 35 H 4.400465 4.968944 6.901813 2.509193 5.191925 36 H 4.818618 3.952703 5.428869 3.121368 5.134180 37 H 3.891815 4.676008 7.063259 3.836995 5.915730 38 H 5.159593 4.537279 6.319978 0.973348 2.547328 39 H 6.418934 4.489454 4.494670 2.348243 3.909391 40 H 6.954110 2.580209 2.608369 5.832392 4.986634 41 H 8.326048 5.190393 2.590282 4.773605 5.423582 42 H 5.677782 2.970151 5.834114 4.872693 2.128585 43 H 2.451420 6.819071 11.090079 6.079144 6.630847 44 H 7.964974 5.998309 6.591660 4.683086 3.127525 45 H 4.424147 8.706178 12.639472 6.988165 8.073423 46 H 4.904787 7.434314 10.098657 3.923809 6.121311 47 H 6.774656 10.869777 14.500042 8.468450 9.801741 48 H 7.116455 9.900796 12.364550 6.202478 8.289234 6 7 8 9 10 6 N 0.000000 7 N 5.225439 0.000000 8 N 7.050265 2.253771 0.000000 9 N 7.614865 10.960909 13.052488 0.000000 10 C 3.212909 2.969896 4.411982 10.375051 0.000000 11 C 2.488290 4.469059 5.834442 10.046981 1.555570 12 C 3.591459 2.427744 3.601605 10.460639 1.547727 13 C 4.647702 3.294051 4.151087 11.797957 1.531821 14 C 2.992494 5.403137 6.896009 10.063031 2.546810 15 C 1.296341 4.946028 6.476625 8.869424 2.534463 16 C 5.514794 4.082689 4.243474 12.911777 2.561604 17 C 5.450042 3.618977 4.525436 12.160086 2.551318 18 C 1.380655 6.098946 7.853605 6.862625 4.405110 19 C 6.840179 4.972808 4.702802 14.201575 3.854647 20 C 6.787302 4.587840 4.959894 13.510346 3.842455 21 C 6.101929 2.198886 1.322852 12.519017 3.526193 22 C 2.315797 6.493491 7.948823 7.761807 4.760198 23 C 7.360926 5.157940 5.022158 14.445953 4.320771 24 C 2.460633 6.875655 8.792432 5.387740 5.527066 25 C 6.532800 1.321996 1.355529 12.113485 4.072708 26 C 3.739855 8.073583 9.903190 4.831538 6.815541 27 C 2.842068 6.699912 8.797612 4.832293 5.589373 28 C 4.878063 8.966184 10.884446 3.509093 7.921491 29 C 4.226363 7.747399 9.885679 3.508811 6.890438 30 C 5.071045 8.819368 10.875533 2.595989 7.952717 31 C 6.474993 9.978999 12.060924 1.158047 9.282907 32 H 3.328710 4.933696 5.913555 10.941319 2.140811 33 H 3.035562 2.721114 4.204845 9.490053 2.159684 34 H 3.997286 3.302533 3.914455 11.068199 2.200610 35 H 2.751941 5.337225 7.093685 9.272356 2.809934 36 H 4.032509 5.492105 6.787171 11.025434 2.769147 37 H 3.215168 6.409168 7.848758 10.085252 3.494352 38 H 3.798435 2.055017 4.152607 9.742287 1.936750 39 H 5.212524 3.575989 4.907080 11.446037 2.725052 40 H 7.583230 5.776660 5.184925 15.052250 4.715167 41 H 7.523281 5.202272 5.604360 13.909077 4.717950 42 H 6.401572 3.226319 2.155171 13.074832 3.916627 43 H 3.358696 7.324092 8.676460 7.724956 5.770659 44 H 7.265923 2.101911 2.150991 12.362635 4.910846 45 H 4.092495 8.464407 10.136123 5.635981 7.100386 46 H 2.469765 5.934768 8.094370 5.651521 4.806298 47 H 5.842819 9.923056 11.779175 3.488884 8.902554 48 H 4.861653 7.895969 10.097137 3.487790 7.224965 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889452 3.861675 2.489880 0.000000 16 C 3.167238 3.064971 1.393638 3.840836 4.494068 17 C 3.548584 3.660855 1.395490 3.583344 4.888746 18 C 3.670975 4.425055 5.880442 4.269869 2.216360 19 C 4.441306 4.372698 2.449608 4.854239 5.829410 20 C 4.723094 4.816311 2.436797 4.643018 6.144928 21 C 4.797921 2.527943 3.431187 6.002964 5.393953 22 C 3.914108 4.506132 6.162233 4.777045 2.434727 23 C 5.056845 5.074202 2.788950 5.161954 6.512712 24 C 4.940059 5.572658 7.019698 5.312336 3.585328 25 C 5.598243 3.473856 4.010419 6.515960 6.180188 26 C 6.159291 6.718057 8.317127 6.569307 4.720262 27 C 5.225246 5.824703 7.024818 5.364667 4.127748 28 C 7.354410 7.857626 9.422491 7.643545 5.971440 29 C 6.588628 7.106426 8.299054 6.631700 5.513393 30 C 7.537523 8.025857 9.413646 7.669405 6.301427 31 C 8.921441 9.363830 10.722230 8.981409 7.721564 32 H 1.095001 2.806555 2.643467 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189734 2.642437 34 H 2.721662 1.089878 2.897597 4.203660 3.033416 35 H 2.160560 4.172266 3.510025 1.090488 2.737890 36 H 2.170087 4.239847 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722417 38 H 3.227528 2.449990 2.685900 3.766341 3.750261 39 H 3.735097 3.917193 2.133568 3.577488 4.908416 40 H 5.159420 5.044435 3.426072 5.645914 6.479876 41 H 5.604071 5.735673 3.423559 5.339425 6.999090 42 H 4.942027 2.860816 3.752172 6.229908 5.528746 43 H 4.948869 5.363843 7.158917 5.825762 3.494291 44 H 6.457711 4.456950 4.797637 7.243136 7.037789 45 H 6.334168 6.888154 8.583648 6.863389 4.839148 46 H 4.580900 5.215663 6.173651 4.623074 3.727995 47 H 8.291595 8.765650 10.410310 8.612321 6.866428 48 H 7.060377 7.543577 8.550334 6.972308 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767528 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402170 4.185322 6.869986 4.129272 4.805110 22 C 6.652193 7.247101 1.368375 8.007809 8.521449 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745817 1.475049 9.258180 9.116981 25 C 4.534312 4.153500 7.384584 5.130851 4.785866 26 C 9.125830 9.106620 2.508050 10.487309 10.473695 27 C 8.099326 7.516248 2.484396 9.395456 8.888566 28 C 10.321824 10.101031 3.778910 11.674712 11.479465 29 C 9.422821 8.687785 3.763815 10.700594 10.047400 30 C 10.454174 9.913481 4.266662 11.770944 11.286174 31 C 11.808174 11.139189 5.704587 13.109491 12.500507 32 H 2.765964 3.846643 4.315005 3.985915 4.811548 33 H 4.123120 4.471003 3.659851 5.449164 5.722604 34 H 2.942018 4.210126 4.680884 4.229877 5.209933 35 H 4.551449 3.774426 4.071502 5.567602 4.933466 36 H 3.381191 2.958787 5.335362 4.156258 3.803231 37 H 4.574389 4.589648 4.290032 5.532072 5.540539 38 H 3.962675 2.851449 4.917959 5.012586 4.165485 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335607 4.693733 7.095102 3.997618 5.204981 43 H 7.567748 8.282182 2.213694 8.914857 9.544955 44 H 5.408556 4.672791 8.125202 5.877506 5.188418 45 H 9.249255 9.498272 2.735439 10.614097 10.840234 46 H 7.330657 6.551167 2.673434 8.581858 7.912483 47 H 11.257841 11.134432 4.655182 12.619672 12.511557 48 H 9.762014 8.771675 4.633879 10.984099 10.096366 21 22 23 24 25 21 C 0.000000 22 C 6.837798 0.000000 23 C 4.756585 8.826136 0.000000 24 C 7.934560 2.536670 9.768391 0.000000 25 C 2.091530 7.702331 5.217804 8.162973 0.000000 26 C 9.018377 3.022556 11.072186 1.401370 9.328385 27 C 8.100317 3.766767 9.714155 1.400860 7.980646 28 C 10.094707 4.404357 12.174967 2.421965 10.202555 29 C 9.281125 4.948095 10.948989 2.422034 8.982084 30 C 10.212505 5.203012 12.118538 2.791751 10.044377 31 C 11.474854 6.616759 13.395562 4.229693 11.163338 32 H 4.769758 4.230483 4.838644 5.697222 5.924842 33 H 3.245716 3.817282 6.102044 4.692550 3.888683 34 H 2.642744 4.444860 5.188092 5.972082 4.134696 35 H 6.321346 4.870031 5.694107 4.863490 6.510873 36 H 5.984535 5.798458 4.302509 6.375354 6.461753 37 H 6.875149 4.677803 5.930648 5.330808 7.535796 38 H 3.770874 5.622298 5.056980 5.623120 3.251006 39 H 4.680531 7.217181 3.372257 7.354253 4.238053 40 H 4.581431 8.524502 2.163060 9.986851 5.829511 41 H 5.641887 9.388824 2.141541 9.781192 5.300094 42 H 1.081185 6.861966 4.882296 8.273759 3.152447 43 H 7.557561 1.079923 9.796755 2.941685 8.488375 44 H 3.135873 8.551683 5.751253 8.775035 1.080506 45 H 9.162940 2.726928 11.317271 2.161999 9.694859 46 H 7.454981 4.031112 8.803351 2.146696 7.218937 47 H 10.969144 5.068154 13.169609 3.406309 11.139308 48 H 9.610319 5.890345 11.100759 3.406712 9.086281 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805511 6.152550 8.075689 7.531568 8.391764 33 H 5.792703 4.971696 6.892147 6.216009 7.073046 34 H 7.002931 6.439703 8.235317 7.760977 8.568228 35 H 6.183882 4.662462 7.124321 5.845817 6.978320 36 H 7.651096 6.349423 8.708750 7.584966 8.678825 37 H 6.461461 5.534609 7.555088 6.775352 7.690708 38 H 6.962020 5.267273 7.824815 6.357227 7.560743 39 H 8.745054 6.945566 9.631535 8.025174 9.310945 40 H 11.157768 10.230838 12.393537 11.562812 12.578044 41 H 11.162448 9.422366 12.094516 10.502159 11.793645 42 H 9.287815 8.600871 10.443761 9.836368 10.691868 43 H 2.916087 4.304254 4.246764 5.302426 5.276892 44 H 9.947162 8.448715 10.720517 9.341203 10.442409 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398675 3.329168 0.000000 34 H 9.946921 2.562139 1.782539 0.000000 35 H 8.226902 3.061649 4.269607 4.699685 0.000000 36 H 9.963396 2.502390 4.747985 4.521844 1.777480 37 H 9.003309 2.488096 4.909166 4.831488 1.774752 38 H 8.741219 4.038719 2.568019 3.507109 3.450677 39 H 10.467935 4.301054 4.513789 4.670733 3.444604 40 H 13.943084 4.520721 6.127511 4.696261 6.453734 41 H 12.943859 5.785748 6.577201 6.217362 5.484667 42 H 12.000914 4.678435 3.636446 2.534654 6.707194 43 H 6.618957 5.166569 4.632181 5.206700 5.932629 44 H 11.473261 6.864982 4.778308 5.186492 7.124823 45 H 4.587349 6.825807 5.997158 7.006929 6.639316 46 H 4.600700 5.592619 4.468156 5.939847 3.822060 47 H 2.674358 8.951055 7.786829 9.075375 8.139049 48 H 2.673183 8.067996 6.701690 8.300871 6.074191 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801229 0.000000 39 H 3.095559 4.632677 2.389879 0.000000 40 H 4.975496 6.200928 5.988348 4.955792 0.000000 41 H 4.460481 6.230140 4.724751 2.501792 4.297665 42 H 6.205245 6.991496 4.582174 5.346262 4.212551 43 H 6.842709 5.654936 6.600628 8.272140 9.365414 44 H 7.148532 8.296897 3.768052 4.598914 6.604819 45 H 7.950841 6.661198 7.482074 9.248865 11.196741 46 H 5.533331 4.945277 4.346011 5.923684 9.468867 47 H 9.689033 8.460617 8.859071 10.691137 13.301379 48 H 7.840447 7.199072 6.449746 8.003800 11.902866 41 42 43 44 45 41 H 0.000000 42 H 6.127916 0.000000 43 H 10.431205 7.513211 0.000000 44 H 5.502928 4.168881 9.341038 0.000000 45 H 11.600606 9.310626 2.267043 10.392939 0.000000 46 H 8.400491 8.022870 4.774081 7.655391 4.295411 47 H 13.147649 11.271411 4.702728 11.667769 2.461252 48 H 10.446540 10.256060 6.322303 9.330903 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6606682475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1537 403. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000792 -0.000003205 -0.000002011 2 9 0.000000511 -0.000002423 -0.000000086 3 9 -0.000000273 0.000001288 0.000000642 4 8 -0.000000356 0.000001431 0.000000699 5 7 0.000000145 -0.000001045 0.000003175 6 7 0.000000206 -0.000000240 -0.000001601 7 7 -0.000000272 0.000000313 0.000003894 8 7 -0.000000029 -0.000001275 0.000005355 9 7 -0.000000486 0.000002753 -0.000001115 10 6 -0.000000047 0.000000013 0.000000222 11 6 0.000000190 -0.000000405 -0.000001569 12 6 0.000000144 -0.000001495 0.000001388 13 6 -0.000000065 0.000000344 0.000000343 14 6 -0.000000034 0.000000996 -0.000002750 15 6 0.000000274 -0.000001090 -0.000001590 16 6 0.000000120 -0.000000895 0.000000113 17 6 -0.000000447 0.000001946 0.000000665 18 6 0.000000335 -0.000001169 -0.000001701 19 6 0.000000116 -0.000000600 0.000000257 20 6 -0.000000521 0.000002249 0.000000771 21 6 -0.000000014 -0.000002025 0.000003906 22 6 0.000000651 -0.000002676 -0.000001914 23 6 -0.000000255 0.000000982 0.000000500 24 6 0.000000175 -0.000000311 -0.000001573 25 6 -0.000000300 0.000000022 0.000005220 26 6 0.000000356 -0.000001162 -0.000002014 27 6 -0.000000201 0.000001366 -0.000001057 28 6 0.000000178 -0.000000343 -0.000001927 29 6 -0.000000316 0.000002119 -0.000000901 30 6 -0.000000136 0.000001286 -0.000001373 31 6 -0.000000447 0.000002073 -0.000001147 32 1 0.000000428 -0.000001425 -0.000001886 33 1 0.000000206 -0.000001441 0.000001545 34 1 0.000000484 -0.000002571 0.000001067 35 1 -0.000000259 0.000001995 -0.000002381 36 1 -0.000000128 0.000001487 -0.000002691 37 1 0.000000102 0.000000654 -0.000004018 38 1 -0.000000412 0.000001540 0.000001911 39 1 -0.000000640 0.000002904 0.000000828 40 1 0.000000314 -0.000001594 0.000000063 41 1 -0.000000764 0.000003477 0.000001000 42 1 0.000000450 -0.000003114 0.000003464 43 1 0.000000874 -0.000003710 -0.000002063 44 1 -0.000000596 0.000001032 0.000006218 45 1 0.000000638 -0.000002394 -0.000002428 46 1 -0.000000361 0.000001957 -0.000000752 47 1 0.000000335 -0.000000998 -0.000002186 48 1 -0.000000664 0.000003380 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000026 Search for a local minimum. Step number 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= 3.23D-11 DEPred=-8.21D-12 R=-3.93D+00 Trust test=-3.93D+00 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00126 0.00264 0.00380 0.00482 0.00623 Eigenvalues --- 0.00920 0.00999 0.01322 0.01485 0.01509 Eigenvalues --- 0.01597 0.01851 0.01963 0.02092 0.02113 Eigenvalues --- 0.02148 0.02154 0.02187 0.02193 0.02197 Eigenvalues --- 0.02204 0.02213 0.02217 0.02239 0.02255 Eigenvalues --- 0.02273 0.02282 0.02305 0.02317 0.02483 Eigenvalues --- 0.02505 0.02658 0.02789 0.02984 0.04102 Eigenvalues --- 0.04900 0.05187 0.05381 0.05637 0.05713 Eigenvalues --- 0.05755 0.05831 0.06497 0.06995 0.07325 Eigenvalues --- 0.07874 0.08429 0.08815 0.09253 0.12353 Eigenvalues --- 0.14181 0.14884 0.15222 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16042 0.16050 0.16107 0.16321 0.17294 Eigenvalues --- 0.17721 0.20201 0.20512 0.20834 0.22053 Eigenvalues --- 0.22473 0.22769 0.23080 0.23739 0.24094 Eigenvalues --- 0.24258 0.24624 0.24930 0.25006 0.25194 Eigenvalues --- 0.25512 0.25965 0.26734 0.26996 0.27973 Eigenvalues --- 0.28669 0.29355 0.30389 0.31423 0.31903 Eigenvalues --- 0.32561 0.33892 0.34106 0.34360 0.34566 Eigenvalues --- 0.34578 0.34694 0.35002 0.35110 0.35253 Eigenvalues --- 0.35468 0.35485 0.35545 0.35627 0.35689 Eigenvalues --- 0.35709 0.35898 0.35944 0.36422 0.36672 Eigenvalues --- 0.37450 0.40215 0.41299 0.42267 0.42706 Eigenvalues --- 0.42981 0.43460 0.44437 0.46074 0.46234 Eigenvalues --- 0.46653 0.46871 0.47326 0.47546 0.47692 Eigenvalues --- 0.48168 0.49487 0.50399 0.51496 0.52299 Eigenvalues --- 0.52964 0.53469 0.55619 0.56570 0.60729 Eigenvalues --- 0.63608 0.66038 1.30549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.66302413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25799475D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 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 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 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0.00000 2.10964 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08540 0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 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-0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000345 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.047855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757908 -1.550568 2.613070 2 9 0 -3.555505 -0.924478 1.740380 3 9 0 -6.938741 -0.986765 -1.491319 4 8 0 -0.783484 0.306921 -1.221753 5 7 0 -2.203932 2.004666 0.784541 6 7 0 1.569241 -1.036898 0.238652 7 7 0 -1.994786 2.742629 -0.325245 8 7 0 -3.829900 3.466272 0.764792 9 7 0 8.696926 0.780204 -1.731228 10 6 0 -1.506683 -0.179449 -0.116634 11 6 0 -0.867548 -1.537796 0.291040 12 6 0 -1.387863 0.834095 1.047010 13 6 0 -2.976269 -0.397503 -0.489792 14 6 0 -0.783498 -2.491120 -0.903669 15 6 0 0.498763 -1.349444 0.899630 16 6 0 -3.934638 -0.764438 0.453137 17 6 0 -3.420284 -0.237485 -1.803047 18 6 0 2.669158 -0.932610 1.066610 19 6 0 -5.270057 -0.968559 0.152866 20 6 0 -4.752038 -0.433283 -2.158128 21 6 0 -3.306781 2.438569 1.412949 22 6 0 2.416281 -1.173657 2.389637 23 6 0 -5.651813 -0.795552 -1.168954 24 6 0 3.973950 -0.574159 0.479413 25 6 0 -2.993634 3.608024 -0.292575 26 6 0 5.158129 -0.666424 1.223081 27 6 0 4.034345 -0.132006 -0.848466 28 6 0 6.375397 -0.316943 0.660530 29 6 0 5.247165 0.218485 -1.422398 30 6 0 6.421050 0.127687 -0.666443 31 6 0 7.681717 0.489116 -1.256158 32 1 0 -1.519438 -1.969355 1.057736 33 1 0 -0.343552 1.144348 1.131934 34 1 0 -1.718970 0.407373 1.993641 35 1 0 -0.125217 -2.073276 -1.666056 36 1 0 -1.773572 -2.651026 -1.336570 37 1 0 -0.383527 -3.455342 -0.583045 38 1 0 -1.026598 1.241761 -1.341658 39 1 0 -2.695072 0.039461 -2.559116 40 1 0 -5.980302 -1.249120 0.920351 41 1 0 -5.093603 -0.310078 -3.178659 42 1 0 -3.674850 1.985512 2.323018 43 1 0 3.095586 -1.143316 3.228600 44 1 0 -3.115179 4.364797 -1.054161 45 1 0 5.135390 -1.024962 2.246351 46 1 0 3.117494 -0.064786 -1.421988 47 1 0 7.289597 -0.391543 1.238409 48 1 0 5.290834 0.562836 -2.449536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445122 0.000000 3 F 8.740841 4.679107 0.000000 4 O 4.531227 4.239656 6.295513 0.000000 5 N 4.975511 3.364560 6.045380 2.987512 0.000000 6 N 2.561245 5.341428 8.682228 3.077978 4.877083 7 N 5.885793 4.488911 6.301651 2.864202 1.349057 8 N 7.045055 4.506191 5.880856 4.817521 2.186425 9 N 9.345235 12.848349 15.737021 9.505879 11.254204 10 C 3.802582 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114780 6.351364 2.387172 3.818180 12 C 3.569803 2.876111 6.369529 2.406340 1.450895 13 C 4.990129 2.363660 4.129343 2.416668 2.826809 14 C 3.953229 4.138766 6.363603 2.816063 5.007971 15 C 1.744557 4.162277 7.820783 2.981270 4.309045 16 C 5.225256 1.351425 3.585384 3.725968 3.282242 17 C 6.219611 3.611942 3.610837 2.754450 3.633506 18 C 2.535012 6.261028 9.942720 4.323631 5.696856 19 C 6.536643 2.337056 2.342687 4.862691 4.317430 20 C 7.373748 4.107473 2.352159 4.144167 4.593011 21 C 5.820240 3.388091 5.775710 4.225234 1.341433 22 C 1.715280 6.012142 10.129817 5.047053 5.833047 23 C 7.480527 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642346 11.096885 5.128688 6.701467 25 C 7.009130 4.999218 6.173569 4.079879 2.086759 26 C 4.698481 8.732789 12.401809 6.498260 7.843914 27 C 4.972885 8.058285 11.025085 4.852162 6.793245 28 C 6.073749 10.007897 13.503533 7.428444 8.888765 29 C 6.290308 9.423191 12.245558 6.034633 7.973698 30 C 6.755954 10.316564 13.431546 7.228125 8.945318 31 C 8.189650 11.715488 14.696644 8.467231 10.207223 32 H 2.789400 2.388167 6.068938 3.304411 4.041784 33 H 3.266428 3.868706 7.410777 2.536664 2.078904 34 H 3.217476 2.282724 6.429197 3.350221 2.061178 35 H 4.400460 4.968946 6.901823 2.509195 5.191926 36 H 4.818616 3.952705 5.428875 3.121364 5.134180 37 H 3.891810 4.676005 7.063262 3.836996 5.915730 38 H 5.159596 4.537281 6.319981 0.973348 2.547325 39 H 6.418938 4.489454 4.494670 2.348243 3.909386 40 H 6.954110 2.580209 2.608369 5.832392 4.986637 41 H 8.326051 5.190393 2.590282 4.773604 5.423578 42 H 5.677793 2.970143 5.834088 4.872686 2.128586 43 H 2.451422 6.819069 11.090079 6.079145 6.630845 44 H 7.964981 5.998315 6.591658 4.683081 3.127525 45 H 4.424148 8.706191 12.639473 6.988185 8.073486 46 H 4.904782 7.434283 10.098650 3.923760 6.121191 47 H 6.774658 10.869785 14.500045 8.468464 9.801780 48 H 7.116450 9.900769 12.364545 6.202442 8.289129 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050254 2.253771 0.000000 9 N 7.614865 10.960866 13.052449 0.000000 10 C 3.212905 2.969899 4.411976 10.375041 0.000000 11 C 2.488290 4.469060 5.834438 10.046982 1.555570 12 C 3.591451 2.427744 3.601604 10.460615 1.547727 13 C 4.647700 3.294057 4.151075 11.797950 1.531821 14 C 2.992497 5.403139 6.896002 10.063044 2.546810 15 C 1.296341 4.946025 6.476622 8.869424 2.534462 16 C 5.514791 4.082698 4.243466 12.911769 2.561604 17 C 5.450042 3.618981 4.525417 12.160083 2.551318 18 C 1.380655 6.098936 7.853599 6.862624 4.405107 19 C 6.840177 4.972817 4.702790 14.201570 3.854647 20 C 6.787303 4.587844 4.959872 13.510345 3.842455 21 C 6.101920 2.198886 1.322852 12.518985 3.526187 22 C 2.315797 6.493488 7.948826 7.761804 4.760199 23 C 7.360926 5.157947 5.022139 14.445950 4.320771 24 C 2.460633 6.875635 8.792417 5.387739 5.527061 25 C 6.532788 1.321996 1.355529 12.113441 4.072705 26 C 3.739849 8.073608 9.903226 4.831538 6.815549 27 C 2.842075 6.699829 8.797531 4.832293 5.589349 28 C 4.878058 8.966197 10.884470 3.509093 7.921495 29 C 4.226369 7.747315 9.885597 3.508811 6.890416 30 C 5.071045 8.819332 10.875503 2.595989 7.952708 31 C 6.474993 9.978959 12.060888 1.158047 9.282898 32 H 3.328711 4.933699 5.913552 10.941320 2.140812 33 H 3.035550 2.721111 4.204848 9.490023 2.159684 34 H 3.997279 3.302533 3.914455 11.068177 2.200611 35 H 2.751941 5.337228 7.093680 9.272367 2.809935 36 H 4.032510 5.492106 6.787161 11.025445 2.769146 37 H 3.215177 6.409170 7.848751 10.085276 3.494352 38 H 3.798427 2.055015 4.152599 9.742264 1.936750 39 H 5.212525 3.575989 4.907060 11.446035 2.725052 40 H 7.583229 5.776669 5.184916 15.052244 4.715167 41 H 7.523282 5.202274 5.604335 13.909078 4.717950 42 H 6.401565 3.226319 2.155171 13.074804 3.916619 43 H 3.358696 7.324087 8.676463 7.724948 5.770659 44 H 7.265911 2.101911 2.150991 12.362586 4.910844 45 H 4.092483 8.464470 10.136204 5.635982 7.100403 46 H 2.469780 5.934629 8.094236 5.651522 4.806257 47 H 5.842813 9.923094 11.779230 3.488884 8.902565 48 H 4.861662 7.895845 10.097011 3.487789 7.224933 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059864 0.000000 15 C 1.507536 2.889450 3.861675 2.489880 0.000000 16 C 3.167238 3.064972 1.393639 3.840838 4.494067 17 C 3.548586 3.660853 1.395490 3.583349 4.888747 18 C 3.670974 4.425048 5.880440 4.269870 2.216359 19 C 4.441306 4.372698 2.449608 4.854242 5.829409 20 C 4.723096 4.816309 2.436798 4.643024 6.144929 21 C 4.797917 2.527943 3.431175 6.002958 5.393951 22 C 3.914108 4.506132 6.162234 4.777045 2.434727 23 C 5.056847 5.074202 2.788950 5.161959 6.512713 24 C 4.940059 5.572645 7.019694 5.312341 3.585327 25 C 5.598241 3.473855 4.010417 6.515956 6.180185 26 C 6.159284 6.718078 8.317132 6.569285 4.720257 27 C 5.225254 5.824647 7.024802 5.364707 4.127752 28 C 7.354405 7.857637 9.422494 7.643530 5.971437 29 C 6.588635 7.106373 8.299039 6.631737 5.513396 30 C 7.537524 8.025836 9.413640 7.669415 6.301427 31 C 8.921442 9.363806 10.722223 8.981421 7.721564 32 H 1.095001 2.806557 2.643467 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189732 2.642435 34 H 2.721663 1.089878 2.897597 4.203661 3.033415 35 H 2.160560 4.172266 3.510030 1.090488 2.737888 36 H 2.170087 4.239847 2.691074 1.092347 3.443576 37 H 2.162241 4.697344 4.010161 1.092017 2.722419 38 H 3.227527 2.449988 2.685903 3.766342 3.750259 39 H 3.735100 3.917191 2.133568 3.577493 4.908418 40 H 5.159420 5.044435 3.426072 5.645917 6.479875 41 H 5.604074 5.735671 3.423559 5.339432 6.999092 42 H 4.942021 2.860816 3.752156 6.229900 5.528744 43 H 4.948869 5.363842 7.158917 5.825763 3.494292 44 H 6.457709 4.456949 4.797636 7.243133 7.037786 45 H 6.334154 6.888203 8.583658 6.863343 4.839138 46 H 4.580915 5.215571 6.173624 4.623147 3.728004 47 H 8.291587 8.765679 10.410318 8.612292 6.866423 48 H 7.060388 7.543501 8.550312 6.972364 6.151234 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634362 6.767528 0.000000 19 C 1.383897 2.789575 7.991705 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402160 4.185305 6.869981 4.129259 4.805090 22 C 6.652192 7.247103 1.368375 8.007808 8.521451 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910920 7.745816 1.475049 9.258177 9.116981 25 C 4.534313 4.153492 7.384575 5.130851 4.785858 26 C 9.125833 9.106624 2.508050 10.487312 10.473698 27 C 8.099311 7.516239 2.484395 9.395445 8.888561 28 C 10.321826 10.101034 3.778909 11.674713 11.479468 29 C 9.422806 8.687777 3.763815 10.700583 10.047395 30 C 10.454167 9.913479 4.266661 11.770938 11.286173 31 C 11.808166 11.139186 5.704586 13.109485 12.500505 32 H 2.765964 3.846644 4.315004 3.985915 4.811549 33 H 4.123121 4.471001 3.659843 5.449165 5.722602 34 H 2.942019 4.210125 4.680877 4.229877 5.209932 35 H 4.551454 3.774435 4.071500 5.567608 4.933476 36 H 3.381194 2.958791 5.335362 4.156263 3.803236 37 H 4.574389 4.589652 4.290038 5.532073 5.540544 38 H 3.962678 2.851452 4.917953 5.012590 4.165489 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153590 3.872209 8.656485 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335591 4.693712 7.095099 3.997597 5.204957 43 H 7.567747 8.282183 2.213693 8.914856 9.544956 44 H 5.408559 4.672785 8.125192 5.877508 5.188412 45 H 9.249265 9.498279 2.735437 10.614103 10.840238 46 H 7.330633 6.551150 2.673433 8.581840 7.912473 47 H 11.257848 11.134439 4.655182 12.619677 12.511562 48 H 9.761993 8.771661 4.633878 10.984083 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837801 0.000000 23 C 4.756568 8.826136 0.000000 24 C 7.934548 2.536668 9.768390 0.000000 25 C 2.091530 7.702331 5.217800 8.162955 0.000000 26 C 9.018411 3.022560 11.072189 1.401369 9.328417 27 C 8.100246 3.766760 9.714148 1.400860 7.980559 28 C 10.094729 4.404358 12.174969 2.421965 10.202574 29 C 9.281053 4.948088 10.948983 2.422033 8.981995 30 C 10.212479 5.203008 12.118536 2.791751 10.044341 31 C 11.474824 6.616755 13.395559 4.229692 11.163297 32 H 4.769755 4.230483 4.838645 5.697222 5.924842 33 H 3.245720 3.817282 6.102043 4.692534 3.888683 34 H 2.642745 4.444859 5.188091 5.972070 4.134697 35 H 6.321342 4.870028 5.694116 4.863492 6.510870 36 H 5.984527 5.798458 4.302515 6.375358 6.461748 37 H 6.875143 4.677804 5.930651 5.330819 7.535793 38 H 3.770867 5.622297 5.056984 5.623108 3.251001 39 H 4.680514 7.217184 3.372257 7.354253 4.238041 40 H 4.581421 8.524500 2.163060 9.986848 5.829514 41 H 5.641866 9.388826 2.141541 9.781194 5.300083 42 H 1.081185 6.861972 4.882271 8.273749 3.152448 43 H 7.557564 1.079923 9.796755 2.941682 8.488374 44 H 3.135873 8.551682 5.751251 8.775014 1.080506 45 H 9.163015 2.726939 11.317274 2.161998 9.694933 46 H 7.454861 4.031102 8.803340 2.146696 7.218794 47 H 10.969194 5.068159 13.169613 3.406309 11.139357 48 H 9.610211 5.890336 11.100750 3.406711 9.086147 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805503 6.152558 8.075684 7.531575 8.391765 33 H 5.792729 4.971625 6.892161 6.215943 7.073019 34 H 7.002949 6.439653 8.235326 7.760930 8.568208 35 H 6.183857 4.662503 7.124303 5.845855 6.978328 36 H 7.651075 6.349458 8.708735 7.584999 8.678833 37 H 6.461432 5.534673 7.555070 6.775412 7.690729 38 H 6.962033 5.267221 7.824823 6.357178 7.560723 39 H 8.745059 6.945558 9.631540 8.025167 9.310943 40 H 11.157770 10.230827 12.393538 11.562800 12.578038 41 H 11.162451 9.422364 12.094519 10.502157 11.793646 42 H 9.287849 8.600807 10.443785 9.836304 10.691846 43 H 2.916096 4.304240 4.246768 5.302412 5.276885 44 H 9.947193 8.448623 10.720536 9.341107 10.442369 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398646 3.329168 0.000000 34 H 9.946899 2.562141 1.782539 0.000000 35 H 8.226912 3.061649 4.269604 4.699686 0.000000 36 H 9.963406 2.502391 4.747982 4.521847 1.777480 37 H 9.003332 2.488095 4.909165 4.831489 1.774752 38 H 8.741198 4.038719 2.568014 3.507107 3.450680 39 H 10.467934 4.301055 4.513787 4.670731 3.444614 40 H 13.943078 4.520721 6.127512 4.696262 6.453740 41 H 12.943861 5.785750 6.577199 6.217361 5.484679 42 H 12.000888 4.678431 3.636452 2.534655 6.707188 43 H 6.618949 5.166569 4.632179 5.206698 5.932626 44 H 11.473215 6.864983 4.778307 5.186492 7.124821 45 H 4.587350 6.825791 5.997219 7.006975 6.639267 46 H 4.600700 5.592634 4.468038 5.939768 3.822142 47 H 2.674357 8.951047 7.786865 9.075402 8.139017 48 H 2.673183 8.068008 6.701596 8.300804 6.074252 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963810 4.801230 0.000000 39 H 3.095561 4.632682 2.389882 0.000000 40 H 4.975501 6.200928 5.988352 4.955792 0.000000 41 H 4.460486 6.230146 4.724755 2.501792 4.297665 42 H 6.205234 6.991488 4.582167 5.346243 4.212532 43 H 6.842709 5.654938 6.600625 8.272142 9.365412 44 H 7.148527 8.296894 3.768047 4.598904 6.604824 45 H 7.950797 6.661131 7.482108 9.248872 11.196746 46 H 5.533395 4.945386 4.345920 5.923669 9.468849 47 H 9.689005 8.460578 8.859093 10.691145 13.301384 48 H 7.840500 7.199160 6.449673 8.003788 11.902850 41 42 43 44 45 41 H 0.000000 42 H 6.127891 0.000000 43 H 10.431207 7.513218 0.000000 44 H 5.502918 4.168881 9.341035 0.000000 45 H 11.600608 9.310701 2.267073 10.393015 0.000000 46 H 8.400487 8.022763 4.774063 7.655241 4.295411 47 H 13.147653 11.271462 4.702738 11.667819 2.461254 48 H 10.446537 10.255963 6.322285 9.330758 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6615247525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3130 1186. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000000743 -0.000003167 -0.000002010 2 9 0.000000534 -0.000002417 -0.000000136 3 9 -0.000000333 0.000001264 0.000000611 4 8 -0.000000291 0.000001396 0.000000615 5 7 -0.000000057 -0.000001128 0.000003135 6 7 -0.000000014 -0.000000156 -0.000001475 7 7 -0.000000233 0.000000190 0.000003964 8 7 -0.000000111 -0.000001314 0.000005328 9 7 -0.000000576 0.000002791 -0.000001038 10 6 -0.000000010 -0.000000005 0.000000291 11 6 0.000000191 -0.000000342 -0.000001554 12 6 0.000000253 -0.000001437 0.000001493 13 6 -0.000000119 0.000000337 0.000000346 14 6 -0.000000043 0.000001010 -0.000002731 15 6 0.000000475 -0.000001077 -0.000001743 16 6 0.000000212 -0.000000872 0.000000192 17 6 -0.000000433 0.000001911 0.000000642 18 6 0.000000328 -0.000001121 -0.000001710 19 6 0.000000044 -0.000000612 0.000000156 20 6 -0.000000526 0.000002256 0.000000726 21 6 0.000000254 -0.000001939 0.000003830 22 6 0.000000684 -0.000002814 -0.000001891 23 6 -0.000000169 0.000001001 0.000000615 24 6 0.000000166 -0.000000301 -0.000001560 25 6 -0.000000336 0.000000112 0.000005309 26 6 0.000000423 -0.000001117 -0.000002003 27 6 -0.000000192 0.000001345 -0.000001163 28 6 0.000000088 -0.000000332 -0.000001846 29 6 -0.000000339 0.000002073 -0.000000900 30 6 -0.000000168 0.000001357 -0.000001356 31 6 -0.000000285 0.000001973 -0.000001304 32 1 0.000000372 -0.000001432 -0.000001878 33 1 0.000000181 -0.000001431 0.000001604 34 1 0.000000442 -0.000002595 0.000001036 35 1 -0.000000262 0.000002003 -0.000002396 36 1 -0.000000146 0.000001479 -0.000002701 37 1 0.000000106 0.000000659 -0.000004035 38 1 -0.000000449 0.000001555 0.000001869 39 1 -0.000000642 0.000002922 0.000000831 40 1 0.000000341 -0.000001605 0.000000088 41 1 -0.000000765 0.000003488 0.000000992 42 1 0.000000402 -0.000003141 0.000003413 43 1 0.000000904 -0.000003755 -0.000002040 44 1 -0.000000610 0.000001046 0.000006227 45 1 0.000000640 -0.000002358 -0.000002384 46 1 -0.000000340 0.000001923 -0.000000767 47 1 0.000000336 -0.000000976 -0.000002147 48 1 -0.000000672 0.000003351 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000038 Search for a local minimum. Step number 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= 3.91D-11 DEPred=-2.05D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00107 0.00275 0.00355 0.00469 0.00616 Eigenvalues --- 0.00912 0.00997 0.01332 0.01491 0.01521 Eigenvalues --- 0.01600 0.01852 0.01963 0.02091 0.02113 Eigenvalues --- 0.02148 0.02154 0.02187 0.02193 0.02198 Eigenvalues --- 0.02203 0.02214 0.02218 0.02239 0.02260 Eigenvalues --- 0.02273 0.02282 0.02307 0.02317 0.02487 Eigenvalues --- 0.02507 0.02656 0.02790 0.02986 0.04102 Eigenvalues --- 0.04907 0.05185 0.05377 0.05638 0.05711 Eigenvalues --- 0.05763 0.05824 0.06480 0.07077 0.07407 Eigenvalues --- 0.07865 0.08425 0.08838 0.09267 0.12353 Eigenvalues --- 0.14363 0.15069 0.15279 0.15973 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16015 Eigenvalues --- 0.16040 0.16050 0.16106 0.16322 0.17307 Eigenvalues --- 0.17734 0.20372 0.20493 0.21206 0.22056 Eigenvalues --- 0.22498 0.22771 0.23090 0.23734 0.24104 Eigenvalues --- 0.24266 0.24641 0.24929 0.25007 0.25197 Eigenvalues --- 0.25508 0.25963 0.26742 0.26998 0.28037 Eigenvalues --- 0.28749 0.29359 0.30414 0.31473 0.31942 Eigenvalues --- 0.32597 0.33938 0.34098 0.34378 0.34571 Eigenvalues --- 0.34580 0.34721 0.35000 0.35117 0.35265 Eigenvalues --- 0.35470 0.35486 0.35551 0.35627 0.35698 Eigenvalues --- 0.35723 0.35902 0.35943 0.36443 0.36664 Eigenvalues --- 0.37441 0.40234 0.41327 0.42272 0.42800 Eigenvalues --- 0.43102 0.43533 0.44476 0.46073 0.46282 Eigenvalues --- 0.46659 0.46905 0.47318 0.47548 0.47707 Eigenvalues --- 0.48170 0.49533 0.50472 0.51521 0.52328 Eigenvalues --- 0.52968 0.53442 0.55614 0.56567 0.60821 Eigenvalues --- 0.63706 0.66036 1.30554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.51965455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36690 0.63310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 0.00000 3.29674 R2 3.24141 0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000208 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.690370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757908 -1.550573 2.613064 2 9 0 -3.555506 -0.924491 1.740374 3 9 0 -6.938739 -0.986759 -1.491328 4 8 0 -0.783483 0.306931 -1.221748 5 7 0 -2.203936 2.004663 0.784556 6 7 0 1.569242 -1.036897 0.238649 7 7 0 -1.994789 2.742632 -0.325226 8 7 0 -3.829904 3.466268 0.764815 9 7 0 8.696929 0.780193 -1.731233 10 6 0 -1.506683 -0.179446 -0.116633 11 6 0 -0.867548 -1.537794 0.291034 12 6 0 -1.387865 0.834090 1.047018 13 6 0 -2.976269 -0.397499 -0.489794 14 6 0 -0.783497 -2.491112 -0.903680 15 6 0 0.498764 -1.349446 0.899625 16 6 0 -3.934638 -0.764442 0.453132 17 6 0 -3.420282 -0.237472 -1.803048 18 6 0 2.669159 -0.932611 1.066608 19 6 0 -5.270056 -0.968562 0.152858 20 6 0 -4.752036 -0.433269 -2.158132 21 6 0 -3.306784 2.438561 1.412965 22 6 0 2.416280 -1.173660 2.389634 23 6 0 -5.651812 -0.795546 -1.168961 24 6 0 3.973951 -0.574160 0.479411 25 6 0 -2.993637 3.608027 -0.292551 26 6 0 5.158123 -0.666369 1.223097 27 6 0 4.034354 -0.132066 -0.848488 28 6 0 6.375391 -0.316891 0.660546 29 6 0 5.247174 0.218421 -1.422421 30 6 0 6.421052 0.127679 -0.666448 31 6 0 7.681720 0.489105 -1.256163 32 1 0 -1.519438 -1.969359 1.057728 33 1 0 -0.343556 1.144344 1.131945 34 1 0 -1.718973 0.407362 1.993645 35 1 0 -0.125216 -2.073264 -1.666065 36 1 0 -1.773572 -2.651018 -1.336582 37 1 0 -0.383525 -3.455336 -0.583062 38 1 0 -1.026599 1.241771 -1.341648 39 1 0 -2.695070 0.039480 -2.559115 40 1 0 -5.980302 -1.249130 0.920341 41 1 0 -5.093601 -0.310057 -3.178662 42 1 0 -3.674854 1.985498 2.323031 43 1 0 3.095584 -1.143324 3.228598 44 1 0 -3.115182 4.364805 -1.054132 45 1 0 5.135378 -1.024856 2.246384 46 1 0 3.117509 -0.064889 -1.422024 47 1 0 7.289584 -0.391446 1.238440 48 1 0 5.290850 0.562726 -2.449574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445121 0.000000 3 F 8.740841 4.679107 0.000000 4 O 4.531224 4.239656 6.295513 0.000000 5 N 4.975506 3.364561 6.045380 2.987513 0.000000 6 N 2.561245 5.341428 8.682228 3.077978 4.877086 7 N 5.885788 4.488912 6.301650 2.864202 1.349057 8 N 7.045051 4.506193 5.880858 4.817522 2.186425 9 N 9.345236 12.848352 15.737020 9.505880 11.254215 10 C 3.802579 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114779 6.351364 2.387172 3.818180 12 C 3.569799 2.876111 6.369529 2.406340 1.450895 13 C 4.990128 2.363660 4.129343 2.416668 2.826809 14 C 3.953230 4.138763 6.363601 2.816064 5.007971 15 C 1.744557 4.162277 7.820783 2.981269 4.309045 16 C 5.225255 1.351425 3.585384 3.725968 3.282242 17 C 6.219611 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261028 9.942720 4.323629 5.696857 19 C 6.536643 2.337056 2.342687 4.862691 4.317430 20 C 7.373748 4.107473 2.352159 4.144168 4.593010 21 C 5.820236 3.388093 5.775711 4.225235 1.341433 22 C 1.715279 6.012142 10.129817 5.047050 5.833044 23 C 7.480527 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642348 11.096885 5.128688 6.701471 25 C 7.009126 4.999219 6.173569 4.079880 2.086759 26 C 4.698480 8.732785 12.401808 6.498251 7.843891 27 C 4.972887 8.058295 11.025086 4.852175 6.793283 28 C 6.073749 10.007893 13.503531 7.428436 8.888748 29 C 6.290310 9.423200 12.245559 6.034645 7.973735 30 C 6.755955 10.316567 13.431546 7.228127 8.945328 31 C 8.189651 11.715491 14.696643 8.467233 10.207234 32 H 2.789400 2.388165 6.068939 3.304411 4.041782 33 H 3.266422 3.868706 7.410777 2.536665 2.078904 34 H 3.217473 2.282724 6.429197 3.350221 2.061178 35 H 4.400462 4.968943 6.901820 2.509196 5.191927 36 H 4.818617 3.952701 5.428873 3.121366 5.134179 37 H 3.891813 4.676002 7.063261 3.836997 5.915730 38 H 5.159593 4.537282 6.319981 0.973348 2.547325 39 H 6.418938 4.489454 4.494670 2.348243 3.909385 40 H 6.954110 2.580209 2.608369 5.832392 4.986637 41 H 8.326051 5.190393 2.590282 4.773604 5.423577 42 H 5.677790 2.970146 5.834089 4.872686 2.128586 43 H 2.451421 6.819068 11.090079 6.079143 6.630842 44 H 7.964977 5.998316 6.591659 4.683082 3.127525 45 H 4.424148 8.706181 12.639473 6.988170 8.073442 46 H 4.904785 7.434299 10.098653 3.923787 6.121259 47 H 6.774657 10.869777 14.500043 8.468452 9.801748 48 H 7.116453 9.900782 12.364546 6.202460 8.289185 6 7 8 9 10 6 N 0.000000 7 N 5.225430 0.000000 8 N 7.050257 2.253771 0.000000 9 N 7.614865 10.960878 13.052463 0.000000 10 C 3.212906 2.969899 4.411977 10.375044 0.000000 11 C 2.488290 4.469060 5.834438 10.046982 1.555570 12 C 3.591454 2.427744 3.601604 10.460624 1.547727 13 C 4.647701 3.294057 4.151076 11.797951 1.531821 14 C 2.992497 5.403140 6.896003 10.063039 2.546810 15 C 1.296341 4.946025 6.476623 8.869424 2.534462 16 C 5.514792 4.082698 4.243468 12.911771 2.561604 17 C 5.450042 3.618979 4.525417 12.160082 2.551318 18 C 1.380655 6.098936 7.853600 6.862625 4.405108 19 C 6.840177 4.972817 4.702792 14.201571 3.854647 20 C 6.787303 4.587843 4.959873 13.510344 3.842455 21 C 6.101923 2.198886 1.322852 12.518997 3.526187 22 C 2.315797 6.493484 7.948823 7.761806 4.760197 23 C 7.360926 5.157946 5.022141 14.445949 4.320771 24 C 2.460633 6.875638 8.792421 5.387740 5.527062 25 C 6.532791 1.321996 1.355529 12.113454 4.072705 26 C 3.739852 8.073583 9.903198 4.831538 6.815542 27 C 2.842071 6.699870 8.797574 4.832293 5.589361 28 C 4.878061 8.966178 10.884448 3.509093 7.921490 29 C 4.226365 7.747355 9.885639 3.508811 6.890426 30 C 5.071045 8.819342 10.875513 2.595989 7.952711 31 C 6.474993 9.978970 12.060901 1.158047 9.282900 32 H 3.328711 4.933698 5.913552 10.941319 2.140811 33 H 3.035554 2.721111 4.204847 9.490034 2.159684 34 H 3.997282 3.302533 3.914455 11.068186 2.200611 35 H 2.751941 5.337228 7.093681 9.272363 2.809935 36 H 4.032510 5.492107 6.787161 11.025440 2.769146 37 H 3.215175 6.409170 7.848752 10.085268 3.494352 38 H 3.798428 2.055016 4.152601 9.742269 1.936750 39 H 5.212526 3.575987 4.907060 11.446034 2.725052 40 H 7.583229 5.776670 5.184919 15.052245 4.715167 41 H 7.523283 5.202273 5.604335 13.909076 4.717950 42 H 6.401568 3.226319 2.155171 13.074816 3.916620 43 H 3.358696 7.324084 8.676459 7.724953 5.770658 44 H 7.265914 2.101911 2.150991 12.362600 4.910844 45 H 4.092490 8.464422 10.136150 5.635981 7.100391 46 H 2.469770 5.934706 8.094312 5.651521 4.806280 47 H 5.842817 9.923058 11.779189 3.488884 8.902556 48 H 4.861656 7.895909 10.097079 3.487790 7.224949 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889451 3.861675 2.489880 0.000000 16 C 3.167237 3.064972 1.393639 3.840836 4.494067 17 C 3.548587 3.660853 1.395490 3.583350 4.888748 18 C 3.670975 4.425049 5.880440 4.269870 2.216359 19 C 4.441306 4.372698 2.449608 4.854240 5.829409 20 C 4.723096 4.816309 2.436798 4.643024 6.144930 21 C 4.797917 2.527943 3.431176 6.002958 5.393951 22 C 3.914108 4.506129 6.162233 4.777046 2.434727 23 C 5.056847 5.074201 2.788950 5.161958 6.512713 24 C 4.940059 5.572649 7.019695 5.312340 3.585327 25 C 5.598241 3.473855 4.010417 6.515957 6.180185 26 C 6.159288 6.718061 8.317127 6.569301 4.720260 27 C 5.225249 5.824677 7.024809 5.364685 4.127749 28 C 7.354408 7.857625 9.422490 7.643541 5.971439 29 C 6.588630 7.106400 8.299046 6.631717 5.513394 30 C 7.537523 8.025844 9.413642 7.669412 6.301427 31 C 8.921442 9.363815 10.722225 8.981416 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189733 2.642435 34 H 2.721662 1.089878 2.897596 4.203660 3.033416 35 H 2.160560 4.172267 3.510028 1.090488 2.737888 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449988 2.685903 3.766343 3.750259 39 H 3.735101 3.917191 2.133568 3.577496 4.908419 40 H 5.159419 5.044435 3.426072 5.645914 6.479875 41 H 5.604074 5.735671 3.423559 5.339433 6.999093 42 H 4.942021 2.860816 3.752157 6.229900 5.528745 43 H 4.948869 5.363840 7.158916 5.825763 3.494292 44 H 6.457709 4.456950 4.797636 7.243134 7.037786 45 H 6.334163 6.888169 8.583651 6.863374 4.839144 46 H 4.580906 5.215624 6.173638 4.623104 3.727998 47 H 8.291592 8.765656 10.410311 8.612312 6.866426 48 H 7.060381 7.543542 8.550323 6.972332 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634362 6.767528 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402162 4.185305 6.869982 4.129261 4.805091 22 C 6.652192 7.247102 1.368375 8.007808 8.521450 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910921 7.745815 1.475049 9.258177 9.116980 25 C 4.534314 4.153492 7.384576 5.130852 4.785858 26 C 9.125829 9.106621 2.508050 10.487309 10.473696 27 C 8.099318 7.516243 2.484396 9.395450 8.888563 28 C 10.321823 10.101031 3.778910 11.674711 11.479466 29 C 9.422813 8.687780 3.763815 10.700588 10.047397 30 C 10.454169 9.913478 4.266661 11.770939 11.286172 31 C 11.808168 11.139185 5.704587 13.109486 12.500504 32 H 2.765964 3.846646 4.315004 3.985915 4.811551 33 H 4.123121 4.471001 3.659844 5.449164 5.722602 34 H 2.942019 4.210124 4.680879 4.229876 5.209931 35 H 4.551451 3.774434 4.071501 5.567605 4.933475 36 H 3.381191 2.958792 5.335363 4.156259 3.803236 37 H 4.574387 4.589653 4.290038 5.532071 5.540544 38 H 3.962678 2.851451 4.917952 5.012590 4.165488 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335593 4.693712 7.095101 3.997599 5.204957 43 H 7.567746 8.282182 2.213694 8.914855 9.544955 44 H 5.408560 4.672785 8.125192 5.877509 5.188412 45 H 9.249258 9.498274 2.735438 10.614098 10.840236 46 H 7.330645 6.551159 2.673434 8.581849 7.912478 47 H 11.257842 11.134433 4.655182 12.619672 12.511558 48 H 9.762003 8.771667 4.633878 10.984090 10.096361 21 22 23 24 25 21 C 0.000000 22 C 6.837799 0.000000 23 C 4.756569 8.826136 0.000000 24 C 7.934552 2.536669 9.768390 0.000000 25 C 2.091530 7.702327 5.217801 8.162958 0.000000 26 C 9.018386 3.022557 11.072187 1.401369 9.328389 27 C 8.100285 3.766764 9.714151 1.400860 7.980603 28 C 10.094710 4.404357 12.174967 2.421965 10.202552 29 C 9.281091 4.948092 10.948985 2.422034 8.982038 30 C 10.212489 5.203010 12.118535 2.791751 10.044351 31 C 11.474835 6.616758 13.395559 4.229693 11.163309 32 H 4.769754 4.230482 4.838646 5.697222 5.924841 33 H 3.245720 3.817279 6.102043 4.692538 3.888683 34 H 2.642745 4.444858 5.188091 5.972075 4.134696 35 H 6.321342 4.870029 5.694114 4.863492 6.510871 36 H 5.984527 5.798459 4.302513 6.375357 6.461749 37 H 6.875143 4.677806 5.930650 5.330817 7.535793 38 H 3.770868 5.622294 5.056983 5.623109 3.251002 39 H 4.680514 7.217183 3.372257 7.354252 4.238040 40 H 4.581423 8.524500 2.163060 9.986848 5.829515 41 H 5.641867 9.388825 2.141541 9.781193 5.300082 42 H 1.081185 6.861970 4.882272 8.273754 3.152447 43 H 7.557562 1.079923 9.796755 2.941684 8.488370 44 H 3.135873 8.551678 5.751252 8.775017 1.080506 45 H 9.162967 2.726932 11.317272 2.161999 9.694880 46 H 7.454930 4.031108 8.803345 2.146696 7.218873 47 H 10.969158 5.068156 13.169610 3.406309 11.139316 48 H 9.610270 5.890341 11.100753 3.406711 9.086217 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805508 6.152553 8.075687 7.531571 8.391765 33 H 5.792707 4.971663 6.892146 6.215978 7.073029 34 H 7.002935 6.439680 8.235317 7.760955 8.568216 35 H 6.183873 4.662479 7.124315 5.845833 6.978325 36 H 7.651090 6.349438 8.708746 7.584980 8.678830 37 H 6.461455 5.534639 7.555087 6.775381 7.690723 38 H 6.962018 5.267246 7.824811 6.357201 7.560727 39 H 8.745055 6.945562 9.631536 8.025169 9.310942 40 H 11.157767 10.230832 12.393535 11.562805 12.578039 41 H 11.162449 9.422365 12.094517 10.502157 11.793645 42 H 9.287827 8.600843 10.443768 9.836339 10.691857 43 H 2.916091 4.304249 4.246766 5.302421 5.276890 44 H 9.947163 8.448669 10.720512 9.341153 10.442380 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398657 3.329167 0.000000 34 H 9.946908 2.562139 1.782539 0.000000 35 H 8.226908 3.061649 4.269606 4.699686 0.000000 36 H 9.963402 2.502391 4.747983 4.521845 1.777480 37 H 9.003325 2.488095 4.909165 4.831488 1.774752 38 H 8.741203 4.038719 2.568015 3.507108 3.450681 39 H 10.467933 4.301057 4.513787 4.670731 3.444615 40 H 13.943079 4.520721 6.127512 4.696261 6.453737 41 H 12.943858 5.785752 6.577199 6.217360 5.484678 42 H 12.000900 4.678430 3.636451 2.534655 6.707188 43 H 6.618954 5.166569 4.632176 5.206697 5.932627 44 H 11.473228 6.864982 4.778307 5.186492 7.124822 45 H 4.587350 6.825801 5.997176 7.006944 6.639298 46 H 4.600700 5.592624 4.468106 5.939813 3.822093 47 H 2.674357 8.951052 7.786836 9.075381 8.139038 48 H 2.673183 8.068001 6.701648 8.300841 6.074216 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963811 4.801231 0.000000 39 H 3.095565 4.632685 2.389880 0.000000 40 H 4.975497 6.200925 5.988352 4.955792 0.000000 41 H 4.460488 6.230147 4.724754 2.501792 4.297665 42 H 6.205233 6.991488 4.582168 5.346243 4.212535 43 H 6.842710 5.654940 6.600622 8.272141 9.365412 44 H 7.148529 8.296895 3.768048 4.598903 6.604826 45 H 7.950826 6.661178 7.482081 9.248868 11.196742 46 H 5.533357 4.945324 4.345970 5.923677 9.468858 47 H 9.689025 8.460609 8.859072 10.691139 13.301379 48 H 7.840469 7.199112 6.449710 8.003794 11.902857 41 42 43 44 45 41 H 0.000000 42 H 6.127891 0.000000 43 H 10.431206 7.513216 0.000000 44 H 5.502918 4.168881 9.341032 0.000000 45 H 11.600607 9.310655 2.267055 10.392960 0.000000 46 H 8.400489 8.022825 4.774074 7.655323 4.295411 47 H 13.147650 11.271429 4.702732 11.667775 2.461253 48 H 10.446537 10.256018 6.322296 9.330833 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6613624081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003138 -0.000001985 2 9 0.000000491 -0.000002410 -0.000000161 3 9 -0.000000303 0.000001271 0.000000629 4 8 -0.000000328 0.000001398 0.000000632 5 7 0.000000167 -0.000001151 0.000003013 6 7 0.000000332 -0.000000148 -0.000001481 7 7 -0.000000350 0.000000236 0.000004032 8 7 -0.000000143 -0.000001171 0.000005167 9 7 -0.000000496 0.000002742 -0.000001105 10 6 0.000000012 0.000000001 0.000000311 11 6 0.000000192 -0.000000471 -0.000001563 12 6 0.000000185 -0.000001360 0.000001506 13 6 -0.000000095 0.000000338 0.000000337 14 6 -0.000000055 0.000001017 -0.000002731 15 6 0.000000171 -0.000001113 -0.000001613 16 6 0.000000164 -0.000000892 0.000000208 17 6 -0.000000445 0.000001923 0.000000648 18 6 0.000000459 -0.000001081 -0.000001672 19 6 0.000000112 -0.000000601 0.000000228 20 6 -0.000000523 0.000002251 0.000000767 21 6 0.000000200 -0.000002032 0.000003932 22 6 0.000000749 -0.000002750 -0.000002128 23 6 -0.000000212 0.000000995 0.000000520 24 6 0.000000087 -0.000000323 -0.000001608 25 6 -0.000000312 0.000000092 0.000005312 26 6 0.000000160 -0.000001159 -0.000002094 27 6 -0.000000234 0.000001286 -0.000000851 28 6 0.000000186 -0.000000499 -0.000001574 29 6 -0.000000717 0.000002163 -0.000001062 30 6 -0.000000316 0.000001228 -0.000001245 31 6 0.000000068 0.000002220 -0.000001409 32 1 0.000000411 -0.000001425 -0.000001930 33 1 0.000000182 -0.000001437 0.000001594 34 1 0.000000458 -0.000002591 0.000001038 35 1 -0.000000247 0.000002017 -0.000002412 36 1 -0.000000147 0.000001481 -0.000002703 37 1 0.000000112 0.000000662 -0.000004021 38 1 -0.000000432 0.000001547 0.000001877 39 1 -0.000000633 0.000002900 0.000000826 40 1 0.000000323 -0.000001597 0.000000075 41 1 -0.000000767 0.000003477 0.000001002 42 1 0.000000395 -0.000003168 0.000003499 43 1 0.000000879 -0.000003753 -0.000002069 44 1 -0.000000600 0.000001022 0.000006229 45 1 0.000000670 -0.000002429 -0.000002451 46 1 -0.000000298 0.000002013 -0.000000738 47 1 0.000000395 -0.000001032 -0.000002217 48 1 -0.000000615 0.000003447 -0.000000556 ------------------------------------------------------------------- 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 0.000000477 RMS 0.000000090 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= -3.73D-11 DEPred=-2.69D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00163 0.00255 0.00386 0.00539 0.00616 Eigenvalues --- 0.00957 0.01015 0.01290 0.01507 0.01513 Eigenvalues --- 0.01611 0.01853 0.01972 0.02091 0.02112 Eigenvalues --- 0.02149 0.02156 0.02188 0.02193 0.02197 Eigenvalues --- 0.02205 0.02213 0.02217 0.02239 0.02258 Eigenvalues --- 0.02273 0.02283 0.02307 0.02323 0.02476 Eigenvalues --- 0.02505 0.02749 0.02789 0.03002 0.04102 Eigenvalues --- 0.04899 0.05189 0.05383 0.05635 0.05712 Eigenvalues --- 0.05767 0.05858 0.06480 0.06897 0.07330 Eigenvalues --- 0.07863 0.08415 0.08812 0.09241 0.12362 Eigenvalues --- 0.13773 0.14766 0.15192 0.15972 0.15997 Eigenvalues --- 0.16000 0.16002 0.16007 0.16008 0.16021 Eigenvalues --- 0.16039 0.16057 0.16108 0.16321 0.17321 Eigenvalues --- 0.17683 0.19829 0.20512 0.20888 0.22048 Eigenvalues --- 0.22461 0.22762 0.23098 0.23768 0.24074 Eigenvalues --- 0.24255 0.24589 0.24936 0.25006 0.25223 Eigenvalues --- 0.25506 0.25962 0.26714 0.26946 0.27900 Eigenvalues --- 0.28630 0.29349 0.30325 0.31252 0.31915 Eigenvalues --- 0.32492 0.33878 0.34095 0.34367 0.34562 Eigenvalues --- 0.34578 0.34660 0.35003 0.35160 0.35229 Eigenvalues --- 0.35472 0.35484 0.35550 0.35626 0.35670 Eigenvalues --- 0.35705 0.35892 0.35951 0.36402 0.36692 Eigenvalues --- 0.37472 0.40351 0.41211 0.42364 0.42615 Eigenvalues --- 0.42951 0.43389 0.44425 0.46071 0.46197 Eigenvalues --- 0.46670 0.46821 0.47316 0.47578 0.47689 Eigenvalues --- 0.48173 0.49485 0.50340 0.51452 0.52233 Eigenvalues --- 0.52966 0.53424 0.55611 0.56566 0.60722 Eigenvalues --- 0.63584 0.66014 1.30549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.63694965D-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: 0.31510 0.68490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 -0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 -0.00000 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2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 -0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 -0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 -0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 -0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 -0.00000 0.00000 1.89555 A36 1.98878 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0.00000 1.92503 A55 2.13964 0.00000 -0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 -0.00000 0.00000 -0.00000 0.00000 2.10963 A59 2.25226 -0.00000 -0.00000 0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 -0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 -0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A65 2.07988 0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00088 0.00000 -0.00000 0.00000 -0.00000 2.00088 A67 2.12475 -0.00000 -0.00000 0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 0.00000 2.15754 A69 2.10626 0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09990 0.00000 -0.00000 0.00000 -0.00000 2.09990 A71 2.07696 -0.00000 0.00000 -0.00000 0.00000 2.07696 A72 2.10572 0.00000 -0.00000 0.00000 -0.00000 2.10572 A73 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0.00000 0.00000 -0.82132 D7 1.30076 0.00000 0.00000 0.00000 0.00000 1.30076 D8 3.02896 -0.00000 -0.00000 -0.00000 -0.00000 3.02895 D9 0.01402 -0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01987 -0.00000 -0.00000 -0.00000 -0.00000 -1.01988 D11 1.05748 -0.00000 -0.00000 -0.00000 -0.00000 1.05748 D12 3.12683 0.00000 -0.00000 -0.00000 -0.00000 3.12683 D13 1.96648 -0.00000 -0.00000 -0.00001 -0.00001 1.96647 D14 -2.23935 -0.00000 -0.00000 -0.00001 -0.00001 -2.23936 D15 -0.17000 -0.00000 -0.00000 -0.00001 -0.00001 -0.17001 D16 -0.01983 0.00000 -0.00000 -0.00000 -0.00000 -0.01983 D17 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D18 -3.01907 0.00000 0.00000 0.00000 0.00000 -3.01906 D19 0.12971 0.00000 0.00000 0.00000 0.00000 0.12972 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14032 0.00000 0.00000 0.00000 0.00000 3.14033 D22 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00406 -0.00000 -0.00000 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0.00000 -3.12888 D61 1.05316 0.00000 0.00000 0.00000 0.00000 1.05316 D62 -1.03916 0.00000 0.00000 0.00000 0.00000 -1.03916 D63 1.86192 0.00000 0.00000 0.00000 0.00001 1.86192 D64 -1.28302 0.00000 0.00000 0.00000 0.00000 -1.28301 D65 -2.25663 0.00000 0.00000 0.00000 0.00001 -2.25662 D66 0.88163 0.00000 0.00000 0.00000 0.00000 0.88163 D67 -0.17297 0.00000 0.00000 0.00000 0.00001 -0.17297 D68 2.96528 -0.00000 0.00000 0.00000 0.00000 2.96528 D69 0.00760 0.00000 0.00000 0.00000 0.00000 0.00760 D70 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14044 D71 -3.13517 0.00000 -0.00000 0.00000 0.00000 -3.13517 D72 -0.00234 -0.00000 -0.00000 0.00000 0.00000 -0.00234 D73 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D74 0.00766 -0.00000 0.00000 0.00000 0.00000 0.00766 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 0.00000 0.00000 -0.00000 0.00000 -3.13276 D77 3.13596 0.00000 0.00000 -0.00000 -0.00000 3.13596 D78 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13697 0.00000 0.00000 -0.00000 0.00000 -3.13697 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D84 -0.00701 -0.00000 -0.00000 0.00000 -0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 0.00000 -0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95713 0.00000 0.00003 -0.00000 0.00003 -2.95710 D90 0.18453 0.00000 0.00003 -0.00000 0.00003 0.18456 D91 0.19261 0.00000 0.00004 -0.00001 0.00003 0.19265 D92 -2.94891 0.00000 0.00004 -0.00001 0.00003 -2.94888 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 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 -0.00000 -0.00000 0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 0.00000 -3.13348 D102 0.02108 0.00000 0.00000 -0.00000 0.00000 0.02108 D103 0.00805 -0.00000 0.00000 -0.00000 0.00000 0.00805 D104 -3.12058 0.00000 0.00000 -0.00000 0.00000 -3.12058 D105 3.13519 -0.00000 -0.00000 0.00000 -0.00000 3.13518 D106 -0.00353 0.00000 -0.00000 0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 -0.00000 0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 -0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 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 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.888204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550573 2.613068 2 9 0 -3.555505 -0.924485 1.740379 3 9 0 -6.938740 -0.986766 -1.491322 4 8 0 -0.783484 0.306927 -1.221750 5 7 0 -2.203935 2.004667 0.784547 6 7 0 1.569242 -1.036893 0.238652 7 7 0 -1.994783 2.742634 -0.325235 8 7 0 -3.829908 3.466267 0.764791 9 7 0 8.696928 0.780196 -1.731232 10 6 0 -1.506683 -0.179446 -0.116633 11 6 0 -0.867548 -1.537793 0.291039 12 6 0 -1.387865 0.834095 1.047014 13 6 0 -2.976269 -0.397501 -0.489792 14 6 0 -0.783498 -2.491115 -0.903670 15 6 0 0.498764 -1.349442 0.899630 16 6 0 -3.934637 -0.764441 0.453136 17 6 0 -3.420283 -0.237478 -1.803046 18 6 0 2.669159 -0.932609 1.066610 19 6 0 -5.270056 -0.968563 0.152864 20 6 0 -4.752037 -0.433277 -2.158129 21 6 0 -3.306789 2.438563 1.412948 22 6 0 2.416283 -1.173662 2.389636 23 6 0 -5.651812 -0.795551 -1.168956 24 6 0 3.973951 -0.574158 0.479412 25 6 0 -2.993634 3.608026 -0.292568 26 6 0 5.158128 -0.666406 1.223086 27 6 0 4.034349 -0.132025 -0.848473 28 6 0 6.375397 -0.316926 0.660534 29 6 0 5.247169 0.218463 -1.422407 30 6 0 6.421051 0.127683 -0.666446 31 6 0 7.681719 0.489109 -1.256162 32 1 0 -1.519437 -1.969354 1.057735 33 1 0 -0.343555 1.144349 1.131941 34 1 0 -1.718974 0.407371 1.993644 35 1 0 -0.125216 -2.073270 -1.666057 36 1 0 -1.773572 -2.651020 -1.336573 37 1 0 -0.383527 -3.455338 -0.583049 38 1 0 -1.026597 1.241767 -1.341652 39 1 0 -2.695072 0.039472 -2.559114 40 1 0 -5.980301 -1.249129 0.920348 41 1 0 -5.093602 -0.310068 -3.178659 42 1 0 -3.674863 1.985501 2.323013 43 1 0 3.095589 -1.143327 3.228598 44 1 0 -3.115177 4.364802 -1.054153 45 1 0 5.135387 -1.024926 2.246362 46 1 0 3.117500 -0.064819 -1.422000 47 1 0 7.289594 -0.391512 1.238419 48 1 0 5.290840 0.562798 -2.449549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445123 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531228 4.239656 6.295513 0.000000 5 N 4.975515 3.364564 6.045381 2.987512 0.000000 6 N 2.561245 5.341427 8.682227 3.077977 4.877084 7 N 5.885794 4.488917 6.301657 2.864202 1.349057 8 N 7.045061 4.506193 5.880849 4.817518 2.186425 9 N 9.345236 12.848351 15.737021 9.505881 11.254212 10 C 3.802583 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569807 2.876112 6.369529 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826809 14 C 3.953227 4.138762 6.363600 2.816063 5.007971 15 C 1.744557 4.162276 7.820783 2.981270 4.309046 16 C 5.225257 1.351425 3.585384 3.725968 3.282244 17 C 6.219613 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261028 9.942720 4.323631 5.696859 19 C 6.536644 2.337056 2.342687 4.862691 4.317432 20 C 7.373750 4.107473 2.352159 4.144167 4.593009 21 C 5.820247 3.388091 5.775701 4.225231 1.341433 22 C 1.715280 6.012144 10.129818 5.047054 5.833052 23 C 7.480528 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642347 11.096885 5.128689 6.701471 25 C 7.009134 4.999223 6.173571 4.079877 2.086759 26 C 4.698480 8.732788 12.401809 6.498258 7.843909 27 C 4.972886 8.058289 11.025086 4.852167 6.793261 28 C 6.073749 10.007896 13.503533 7.428442 8.888762 29 C 6.290309 9.423195 12.245558 6.034638 7.973713 30 C 6.755954 10.316566 13.431546 7.228127 8.945325 31 C 8.189650 11.715490 14.696644 8.467233 10.207231 32 H 2.789399 2.388164 6.068938 3.304411 4.041783 33 H 3.266430 3.868706 7.410777 2.536666 2.078904 34 H 3.217482 2.282724 6.429195 3.350222 2.061178 35 H 4.400459 4.968943 6.901821 2.509196 5.191927 36 H 4.818615 3.952700 5.428872 3.121364 5.134178 37 H 3.891808 4.676000 7.063259 3.836996 5.915730 38 H 5.159597 4.537283 6.319983 0.973348 2.547324 39 H 6.418940 4.489454 4.494670 2.348243 3.909383 40 H 6.954111 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423576 42 H 5.677802 2.970139 5.834073 4.872682 2.128586 43 H 2.451421 6.819071 11.090081 6.079148 6.630852 44 H 7.964984 5.998321 6.591664 4.683079 3.127525 45 H 4.424148 8.706188 12.639473 6.988181 8.073474 46 H 4.904783 7.434289 10.098651 3.923770 6.121216 47 H 6.774657 10.869783 14.500045 8.468461 9.801773 48 H 7.116452 9.900774 12.364545 6.202449 8.289150 6 7 8 9 10 6 N 0.000000 7 N 5.225425 0.000000 8 N 7.050254 2.253771 0.000000 9 N 7.614865 10.960871 13.052461 0.000000 10 C 3.212905 2.969901 4.411973 10.375044 0.000000 11 C 2.488290 4.469061 5.834435 10.046982 1.555570 12 C 3.591452 2.427744 3.601604 10.460622 1.547727 13 C 4.647700 3.294061 4.151070 11.797952 1.531821 14 C 2.992498 5.403141 6.895997 10.063042 2.546810 15 C 1.296341 4.946025 6.476623 8.869424 2.534463 16 C 5.514791 4.082704 4.243464 12.911770 2.561604 17 C 5.450042 3.618984 4.525407 12.160084 2.551318 18 C 1.380655 6.098935 7.853603 6.862625 4.405109 19 C 6.840177 4.972824 4.702787 14.201571 3.854647 20 C 6.787303 4.587849 4.959861 13.510345 3.842455 21 C 6.101921 2.198886 1.322852 12.518997 3.526183 22 C 2.315797 6.493490 7.948834 7.761805 4.760201 23 C 7.360925 5.157953 5.022132 14.445950 4.320771 24 C 2.460633 6.875635 8.792422 5.387740 5.527062 25 C 6.532787 1.321996 1.355529 12.113448 4.072704 26 C 3.739850 8.073599 9.903222 4.831538 6.815547 27 C 2.842073 6.699842 8.797549 4.832293 5.589354 28 C 4.878059 8.966190 10.884469 3.509093 7.921494 29 C 4.226368 7.747328 9.885615 3.508811 6.890420 30 C 5.071045 8.819335 10.875512 2.595989 7.952710 31 C 6.474993 9.978963 12.060899 1.158047 9.282900 32 H 3.328711 4.933700 5.913550 10.941320 2.140811 33 H 3.035552 2.721109 4.204849 9.490032 2.159684 34 H 3.997281 3.302533 3.914456 11.068185 2.200611 35 H 2.751941 5.337230 7.093676 9.272364 2.809936 36 H 4.032511 5.492108 6.787154 11.025442 2.769145 37 H 3.215178 6.409171 7.848747 10.085273 3.494352 38 H 3.798425 2.055016 4.152596 9.742267 1.936750 39 H 5.212526 3.575990 4.907049 11.446035 2.725052 40 H 7.583228 5.776677 5.184915 15.052245 4.715167 41 H 7.523283 5.202278 5.604323 13.909078 4.717950 42 H 6.401567 3.226319 2.155171 13.074819 3.916615 43 H 3.358696 7.324091 8.676474 7.724951 5.770662 44 H 7.265909 2.101911 2.150991 12.362591 4.910844 45 H 4.092485 8.464453 10.136192 5.635982 7.100400 46 H 2.469776 5.934655 8.094263 5.651522 4.806266 47 H 5.842814 9.923082 11.779223 3.488884 8.902563 48 H 4.861660 7.895867 10.097038 3.487790 7.224940 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889451 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840835 4.494066 17 C 3.548587 3.660852 1.395490 3.583350 4.888748 18 C 3.670975 4.425051 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854239 5.829409 20 C 4.723096 4.816309 2.436798 4.643024 6.144930 21 C 4.797914 2.527942 3.431169 6.002953 5.393952 22 C 3.914108 4.506136 6.162235 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161957 6.512713 24 C 4.940059 5.572650 7.019695 5.312340 3.585327 25 C 5.598240 3.473855 4.010417 6.515955 6.180184 26 C 6.159285 6.718075 8.317131 6.569290 4.720258 27 C 5.225252 5.824661 7.024805 5.364699 4.127751 28 C 7.354406 7.857637 9.422494 7.643533 5.971437 29 C 6.588633 7.106386 8.299042 6.631730 5.513395 30 C 7.537524 8.025842 9.413642 7.669413 6.301427 31 C 8.921442 9.363813 10.722225 8.981419 7.721564 32 H 1.095001 2.806556 2.643468 2.158924 2.117173 33 H 2.859295 1.092727 3.455213 4.189733 2.642436 34 H 2.721663 1.089878 2.897595 4.203661 3.033418 35 H 2.160560 4.172267 3.510029 1.090488 2.737887 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722420 38 H 3.227527 2.449988 2.685905 3.766342 3.750259 39 H 3.735101 3.917190 2.133568 3.577496 4.908419 40 H 5.159418 5.044436 3.426072 5.645913 6.479874 41 H 5.604075 5.735670 3.423559 5.339433 6.999093 42 H 4.942017 2.860816 3.752146 6.229893 5.528746 43 H 4.948869 5.363848 7.158920 5.825761 3.494292 44 H 6.457709 4.456949 4.797638 7.243133 7.037786 45 H 6.334157 6.888194 8.583657 6.863353 4.839140 46 H 4.580912 5.215591 6.173630 4.623133 3.728002 47 H 8.291589 8.765674 10.410316 8.612299 6.866424 48 H 7.060386 7.543518 8.550317 6.972353 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634362 6.767529 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402156 4.185295 6.869987 4.129254 4.805080 22 C 6.652194 7.247105 1.368375 8.007810 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910921 7.745816 1.475049 9.258177 9.116981 25 C 4.534317 4.153489 7.384577 5.130855 4.785857 26 C 9.125832 9.106624 2.508050 10.487311 10.473698 27 C 8.099314 7.516241 2.484395 9.395447 8.888562 28 C 10.321826 10.101034 3.778909 11.674713 11.479468 29 C 9.422809 8.687778 3.763815 10.700585 10.047396 30 C 10.454169 9.913479 4.266661 11.770939 11.286173 31 C 11.808168 11.139186 5.704587 13.109487 12.500506 32 H 2.765963 3.846646 4.315004 3.985915 4.811551 33 H 4.123121 4.471001 3.659846 5.449165 5.722602 34 H 2.942018 4.210123 4.680882 4.229875 5.209930 35 H 4.551451 3.774436 4.071500 5.567605 4.933476 36 H 3.381190 2.958791 5.335362 4.156258 3.803235 37 H 4.574385 4.589652 4.290038 5.532068 5.540543 38 H 3.962680 2.851453 4.917953 5.012592 4.165490 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656485 1.082680 3.413394 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335581 4.693699 7.095107 3.997584 5.204942 43 H 7.567749 8.282185 2.213693 8.914858 9.544958 44 H 5.408564 4.672784 8.125192 5.877514 5.188413 45 H 9.249263 9.498278 2.735437 10.614102 10.840238 46 H 7.330637 6.551154 2.673434 8.581843 7.912475 47 H 11.257847 11.134438 4.655182 12.619676 12.511561 48 H 9.761997 8.771664 4.633878 10.984086 10.096360 21 22 23 24 25 21 C 0.000000 22 C 6.837810 0.000000 23 C 4.756559 8.826138 0.000000 24 C 7.934555 2.536669 9.768390 0.000000 25 C 2.091530 7.702335 5.217802 8.162957 0.000000 26 C 9.018409 3.022559 11.072188 1.401369 9.328409 27 C 8.100263 3.766762 9.714149 1.400860 7.980574 28 C 10.094730 4.404358 12.174969 2.421965 10.202568 29 C 9.281071 4.948090 10.948984 2.422034 8.982010 30 C 10.212489 5.203009 12.118536 2.791751 10.044346 31 C 11.474835 6.616757 13.395560 4.229693 11.163303 32 H 4.769752 4.230482 4.838646 5.697222 5.924842 33 H 3.245722 3.817287 6.102043 4.692539 3.888683 34 H 2.642745 4.444866 5.188089 5.972076 4.134697 35 H 6.321338 4.870026 5.694115 4.863491 6.510869 36 H 5.984520 5.798457 4.302512 6.375357 6.461746 37 H 6.875139 4.677802 5.930648 5.330819 7.535791 38 H 3.770864 5.622298 5.056985 5.623108 3.250999 39 H 4.680504 7.217185 3.372257 7.354254 4.238036 40 H 4.581418 8.524501 2.163060 9.986848 5.829519 41 H 5.641855 9.388827 2.141541 9.781194 5.300080 42 H 1.081185 6.861983 4.882256 8.273759 3.152447 43 H 7.557576 1.079923 9.796757 2.941683 8.488381 44 H 3.135873 8.551685 5.751256 8.775015 1.080506 45 H 9.163006 2.726936 11.317274 2.161998 9.694917 46 H 7.454887 4.031104 8.803342 2.146696 7.218821 47 H 10.969190 5.068157 13.169612 3.406309 11.139345 48 H 9.610235 5.890338 11.100751 3.406711 9.086171 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805505 6.152556 8.075685 7.531574 8.391765 33 H 5.792725 4.971642 6.892160 6.215959 7.073027 34 H 7.002949 6.439667 8.235328 7.760943 8.568216 35 H 6.183861 4.662494 7.124306 5.845846 6.978326 36 H 7.651079 6.349450 8.708738 7.584992 8.678831 37 H 6.461440 5.534662 7.555076 6.775401 7.690726 38 H 6.962028 5.267230 7.824819 6.357186 7.560725 39 H 8.745059 6.945560 9.631539 8.025168 9.310944 40 H 11.157769 10.230829 12.393537 11.562802 12.578039 41 H 11.162451 9.422365 12.094519 10.502158 11.793646 42 H 9.287852 8.600825 10.443789 9.836323 10.691859 43 H 2.916094 4.304244 4.246767 5.302416 5.276887 44 H 9.947183 8.448638 10.720528 9.341122 10.442373 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398655 3.329167 0.000000 34 H 9.946907 2.562140 1.782539 0.000000 35 H 8.226909 3.061649 4.269606 4.699687 0.000000 36 H 9.963404 2.502392 4.747982 4.521845 1.777480 37 H 9.003329 2.488094 4.909166 4.831489 1.774752 38 H 8.741200 4.038719 2.568015 3.507107 3.450681 39 H 10.467934 4.301057 4.513787 4.670730 3.444617 40 H 13.943079 4.520720 6.127512 4.696260 6.453737 41 H 12.943860 5.785752 6.577199 6.217358 5.484679 42 H 12.000902 4.678426 3.636455 2.534656 6.707183 43 H 6.618951 5.166568 4.632185 5.206707 5.932624 44 H 11.473220 6.864983 4.778306 5.186492 7.124820 45 H 4.587350 6.825794 5.997208 7.006969 6.639277 46 H 4.600700 5.592631 4.468065 5.939787 3.822125 47 H 2.674357 8.951048 7.786859 9.075400 8.139023 48 H 2.673183 8.068006 6.701619 8.300821 6.074239 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963810 4.801231 0.000000 39 H 3.095564 4.632685 2.389882 0.000000 40 H 4.975496 6.200923 5.988354 4.955792 0.000000 41 H 4.460487 6.230147 4.724756 2.501792 4.297665 42 H 6.205224 6.991482 4.582163 5.346231 4.212522 43 H 6.842708 5.654935 6.600627 8.272144 9.365414 44 H 7.148526 8.296893 3.768046 4.598900 6.604832 45 H 7.950806 6.661147 7.482099 9.248872 11.196745 46 H 5.533382 4.945366 4.345937 5.923672 9.468852 47 H 9.689011 8.460588 8.859086 10.691144 13.301383 48 H 7.840489 7.199144 6.449686 8.003791 11.902853 41 42 43 44 45 41 H 0.000000 42 H 6.127875 0.000000 43 H 10.431209 7.513233 0.000000 44 H 5.502918 4.168881 9.341041 0.000000 45 H 11.600608 9.310696 2.267066 10.392997 0.000000 46 H 8.400488 8.022788 4.774068 7.655267 4.295411 47 H 13.147652 11.271462 4.702736 11.667804 2.461254 48 H 10.446537 10.255987 6.322290 9.330782 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6613689064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2296 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 -0.000003208 -0.000001927 2 9 0.000000506 -0.000002431 -0.000000113 3 9 -0.000000291 0.000001283 0.000000619 4 8 -0.000000325 0.000001445 0.000000715 5 7 -0.000000078 -0.000001175 0.000003141 6 7 -0.000000061 -0.000000254 -0.000001543 7 7 -0.000000218 0.000000222 0.000003924 8 7 -0.000000043 -0.000001316 0.000005403 9 7 -0.000000541 0.000002754 -0.000001077 10 6 -0.000000036 0.000000015 0.000000221 11 6 0.000000160 -0.000000405 -0.000001546 12 6 0.000000268 -0.000001448 0.000001459 13 6 -0.000000105 0.000000366 0.000000424 14 6 -0.000000028 0.000001016 -0.000002738 15 6 0.000000505 -0.000001019 -0.000001815 16 6 0.000000208 -0.000000841 0.000000083 17 6 -0.000000450 0.000001922 0.000000657 18 6 0.000000269 -0.000001146 -0.000001712 19 6 0.000000076 -0.000000615 0.000000205 20 6 -0.000000466 0.000002272 0.000000749 21 6 0.000000157 -0.000001920 0.000003878 22 6 0.000000629 -0.000002772 -0.000001823 23 6 -0.000000259 0.000000963 0.000000590 24 6 0.000000225 -0.000000304 -0.000001572 25 6 -0.000000379 0.000000118 0.000005240 26 6 0.000000436 -0.000001104 -0.000001951 27 6 -0.000000183 0.000001328 -0.000001177 28 6 0.000000171 -0.000000307 -0.000001961 29 6 -0.000000268 0.000002091 -0.000000896 30 6 -0.000000195 0.000001288 -0.000001324 31 6 -0.000000371 0.000002049 -0.000001209 32 1 0.000000400 -0.000001423 -0.000001914 33 1 0.000000189 -0.000001429 0.000001592 34 1 0.000000458 -0.000002594 0.000001026 35 1 -0.000000265 0.000002002 -0.000002391 36 1 -0.000000126 0.000001471 -0.000002689 37 1 0.000000117 0.000000661 -0.000004030 38 1 -0.000000437 0.000001528 0.000001880 39 1 -0.000000647 0.000002908 0.000000826 40 1 0.000000328 -0.000001600 0.000000069 41 1 -0.000000776 0.000003485 0.000000993 42 1 0.000000439 -0.000003137 0.000003397 43 1 0.000000894 -0.000003727 -0.000002050 44 1 -0.000000592 0.000001036 0.000006220 45 1 0.000000623 -0.000002357 -0.000002416 46 1 -0.000000378 0.000001931 -0.000000749 47 1 0.000000322 -0.000000968 -0.000002179 48 1 -0.000000662 0.000003347 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001709 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 0.000000040 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= -9.55D-12 DEPred=-3.89D-11 R= 2.46D-01 Trust test= 2.46D-01 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00135 0.00276 0.00366 0.00466 0.00618 Eigenvalues --- 0.00916 0.01000 0.01339 0.01504 0.01530 Eigenvalues --- 0.01603 0.01854 0.01975 0.02091 0.02112 Eigenvalues --- 0.02148 0.02155 0.02187 0.02192 0.02198 Eigenvalues --- 0.02204 0.02214 0.02217 0.02239 0.02260 Eigenvalues --- 0.02273 0.02283 0.02307 0.02317 0.02487 Eigenvalues --- 0.02506 0.02729 0.02798 0.02984 0.04103 Eigenvalues --- 0.04903 0.05197 0.05389 0.05636 0.05713 Eigenvalues --- 0.05794 0.05837 0.06481 0.07122 0.07438 Eigenvalues --- 0.07887 0.08429 0.08836 0.09270 0.12339 Eigenvalues --- 0.14354 0.15009 0.15311 0.15972 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16041 0.16053 0.16108 0.16321 0.17334 Eigenvalues --- 0.17772 0.20402 0.20516 0.20962 0.22053 Eigenvalues --- 0.22492 0.22771 0.23091 0.23736 0.24104 Eigenvalues --- 0.24266 0.24643 0.24930 0.25006 0.25213 Eigenvalues --- 0.25543 0.25963 0.26736 0.26997 0.27937 Eigenvalues --- 0.28781 0.29365 0.30449 0.31289 0.31923 Eigenvalues --- 0.32542 0.33864 0.34108 0.34410 0.34566 Eigenvalues --- 0.34579 0.34718 0.35029 0.35121 0.35305 Eigenvalues --- 0.35470 0.35485 0.35588 0.35632 0.35670 Eigenvalues --- 0.35707 0.35889 0.35951 0.36455 0.36714 Eigenvalues --- 0.37419 0.40252 0.41528 0.42272 0.42834 Eigenvalues --- 0.43204 0.43390 0.44450 0.46071 0.46313 Eigenvalues --- 0.46682 0.46921 0.47319 0.47548 0.47705 Eigenvalues --- 0.48155 0.49495 0.50599 0.51469 0.52307 Eigenvalues --- 0.52966 0.53371 0.55584 0.56566 0.60802 Eigenvalues --- 0.63739 0.66165 1.30580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.19525484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69056 0.30944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 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 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 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 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 -0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 0.00000 1.88193 A21 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 -0.00000 0.00000 -0.00000 0.00000 1.89919 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 -0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 0.00000 -0.00000 0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 -0.00000 0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -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 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.724624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550572 2.613068 2 9 0 -3.555506 -0.924487 1.740377 3 9 0 -6.938738 -0.986766 -1.491327 4 8 0 -0.783483 0.306930 -1.221748 5 7 0 -2.203937 2.004666 0.784551 6 7 0 1.569242 -1.036893 0.238652 7 7 0 -1.994787 2.742635 -0.325230 8 7 0 -3.829910 3.466266 0.764799 9 7 0 8.696929 0.780191 -1.731235 10 6 0 -1.506683 -0.179445 -0.116632 11 6 0 -0.867548 -1.537792 0.291039 12 6 0 -1.387867 0.834095 1.047017 13 6 0 -2.976268 -0.397500 -0.489793 14 6 0 -0.783497 -2.491113 -0.903672 15 6 0 0.498764 -1.349442 0.899629 16 6 0 -3.934638 -0.764441 0.453134 17 6 0 -3.420282 -0.237476 -1.803047 18 6 0 2.669160 -0.932609 1.066609 19 6 0 -5.270056 -0.968564 0.152860 20 6 0 -4.752035 -0.433275 -2.158131 21 6 0 -3.306791 2.438561 1.412954 22 6 0 2.416283 -1.173660 2.389636 23 6 0 -5.651811 -0.795551 -1.168960 24 6 0 3.973951 -0.574159 0.479411 25 6 0 -2.993638 3.608027 -0.292562 26 6 0 5.158127 -0.666395 1.223089 27 6 0 4.034351 -0.132038 -0.848478 28 6 0 6.375396 -0.316917 0.660537 29 6 0 5.247171 0.218449 -1.422412 30 6 0 6.421052 0.127679 -0.666448 31 6 0 7.681720 0.489105 -1.256164 32 1 0 -1.519437 -1.969354 1.057734 33 1 0 -0.343557 1.144349 1.131945 34 1 0 -1.718976 0.407369 1.993645 35 1 0 -0.125216 -2.073267 -1.666059 36 1 0 -1.773572 -2.651019 -1.336574 37 1 0 -0.383525 -3.455336 -0.583051 38 1 0 -1.026598 1.241770 -1.341649 39 1 0 -2.695070 0.039475 -2.559114 40 1 0 -5.980301 -1.249131 0.920343 41 1 0 -5.093599 -0.310065 -3.178662 42 1 0 -3.674865 1.985498 2.323018 43 1 0 3.095588 -1.143325 3.228598 44 1 0 -3.115181 4.364804 -1.054145 45 1 0 5.135386 -1.024905 2.246368 46 1 0 3.117503 -0.064840 -1.422007 47 1 0 7.289592 -0.391494 1.238423 48 1 0 5.290844 0.562774 -2.449558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531227 4.239656 6.295513 0.000000 5 N 4.975513 3.364562 6.045381 2.987512 0.000000 6 N 2.561245 5.341428 8.682227 3.077977 4.877086 7 N 5.885793 4.488915 6.301656 2.864203 1.349057 8 N 7.045059 4.506192 5.880851 4.817519 2.186425 9 N 9.345236 12.848353 15.737020 9.505881 11.254217 10 C 3.802582 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569805 2.876112 6.369529 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826809 14 C 3.953228 4.138761 6.363599 2.816064 5.007971 15 C 1.744557 4.162277 7.820783 2.981269 4.309046 16 C 5.225258 1.351425 3.585384 3.725968 3.282243 17 C 6.219613 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261030 9.942720 4.323630 5.696860 19 C 6.536645 2.337056 2.342687 4.862691 4.317432 20 C 7.373750 4.107473 2.352159 4.144167 4.593010 21 C 5.820245 3.388091 5.775704 4.225232 1.341433 22 C 1.715280 6.012145 10.129818 5.047053 5.833051 23 C 7.480529 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642349 11.096885 5.128688 6.701474 25 C 7.009132 4.999221 6.173571 4.079878 2.086759 26 C 4.698480 8.732789 12.401808 6.498255 7.843907 27 C 4.972886 8.058292 11.025085 4.852169 6.793271 28 C 6.073749 10.007897 13.503532 7.428440 8.888762 29 C 6.290309 9.423198 12.245557 6.034640 7.973723 30 C 6.755955 10.316568 13.431546 7.228127 8.945329 31 C 8.189651 11.715492 14.696643 8.467233 10.207236 32 H 2.789399 2.388164 6.068939 3.304411 4.041782 33 H 3.266428 3.868706 7.410777 2.536665 2.078904 34 H 3.217480 2.282724 6.429196 3.350222 2.061178 35 H 4.400460 4.968942 6.901818 2.509196 5.191927 36 H 4.818615 3.952699 5.428870 3.121366 5.134179 37 H 3.891809 4.676000 7.063259 3.836997 5.915730 38 H 5.159596 4.537282 6.319983 0.973348 2.547325 39 H 6.418939 4.489454 4.494670 2.348243 3.909384 40 H 6.954112 2.580209 2.608369 5.832392 4.986638 41 H 8.326053 5.190393 2.590282 4.773604 5.423577 42 H 5.677800 2.970140 5.834077 4.872683 2.128585 43 H 2.451421 6.819072 11.090082 6.079146 6.630851 44 H 7.964982 5.998319 6.591662 4.683080 3.127525 45 H 4.424148 8.706188 12.639473 6.988177 8.073467 46 H 4.904784 7.434293 10.098650 3.923775 6.121232 47 H 6.774657 10.869784 14.500044 8.468458 9.801769 48 H 7.116452 9.900778 12.364544 6.202453 8.289165 6 7 8 9 10 6 N 0.000000 7 N 5.225428 0.000000 8 N 7.050257 2.253771 0.000000 9 N 7.614865 10.960877 13.052467 0.000000 10 C 3.212905 2.969900 4.411974 10.375045 0.000000 11 C 2.488290 4.469061 5.834435 10.046982 1.555570 12 C 3.591454 2.427744 3.601604 10.460626 1.547727 13 C 4.647700 3.294060 4.151071 11.797952 1.531821 14 C 2.992497 5.403141 6.895998 10.063040 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514791 4.082702 4.243464 12.911771 2.561604 17 C 5.450041 3.618983 4.525410 12.160082 2.551318 18 C 1.380655 6.098937 7.853604 6.862625 4.405109 19 C 6.840177 4.972822 4.702788 14.201571 3.854647 20 C 6.787302 4.587848 4.959864 13.510344 3.842455 21 C 6.101923 2.198886 1.322852 12.519002 3.526184 22 C 2.315797 6.493489 7.948833 7.761805 4.760200 23 C 7.360925 5.157951 5.022134 14.445949 4.320771 24 C 2.460633 6.875638 8.792425 5.387740 5.527063 25 C 6.532789 1.321996 1.355529 12.113455 4.072705 26 C 3.739851 8.073596 9.903218 4.831538 6.815546 27 C 2.842073 6.699853 8.797560 4.832293 5.589357 28 C 4.878060 8.966189 10.884467 3.509093 7.921494 29 C 4.226367 7.747340 9.885626 3.508811 6.890423 30 C 5.071045 8.819341 10.875517 2.595989 7.952711 31 C 6.474993 9.978969 12.060905 1.158047 9.282901 32 H 3.328711 4.933699 5.913549 10.941320 2.140811 33 H 3.035554 2.721109 4.204849 9.490037 2.159684 34 H 3.997283 3.302533 3.914456 11.068189 2.200611 35 H 2.751941 5.337230 7.093677 9.272364 2.809935 36 H 4.032511 5.492109 6.787155 11.025441 2.769146 37 H 3.215177 6.409171 7.848748 10.085270 3.494352 38 H 3.798426 2.055016 4.152597 9.742269 1.936750 39 H 5.212525 3.575990 4.907052 11.446033 2.725052 40 H 7.583228 5.776675 5.184915 15.052246 4.715167 41 H 7.523282 5.202277 5.604326 13.909076 4.717950 42 H 6.401569 3.226319 2.155171 13.074823 3.916616 43 H 3.358696 7.324090 8.676472 7.724952 5.770661 44 H 7.265911 2.101911 2.150991 12.362598 4.910844 45 H 4.092487 8.464445 10.136183 5.635982 7.100398 46 H 2.469775 5.934673 8.094281 5.651522 4.806271 47 H 5.842815 9.923078 11.779218 3.488884 8.902562 48 H 4.861659 7.895883 10.097054 3.487790 7.224943 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840834 4.494067 17 C 3.548587 3.660852 1.395490 3.583349 4.888748 18 C 3.670975 4.425052 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854237 5.829410 20 C 4.723096 4.816309 2.436798 4.643023 6.144930 21 C 4.797915 2.527942 3.431171 6.002954 5.393952 22 C 3.914108 4.506136 6.162235 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161956 6.512713 24 C 4.940059 5.572652 7.019695 5.312340 3.585327 25 C 5.598240 3.473855 4.010417 6.515956 6.180185 26 C 6.159286 6.718073 8.317130 6.569293 4.720259 27 C 5.225251 5.824668 7.024807 5.364694 4.127751 28 C 7.354406 7.857636 9.422493 7.643535 5.971438 29 C 6.588632 7.106393 8.299044 6.631725 5.513395 30 C 7.537524 8.025846 9.413642 7.669412 6.301427 31 C 8.921442 9.363817 10.722225 8.981417 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189733 2.642436 34 H 2.721663 1.089878 2.897596 4.203661 3.033418 35 H 2.160560 4.172268 3.510028 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766343 3.750259 39 H 3.735101 3.917190 2.133568 3.577496 4.908418 40 H 5.159418 5.044436 3.426072 5.645912 6.479875 41 H 5.604074 5.735671 3.423559 5.339432 6.999092 42 H 4.942018 2.860816 3.752149 6.229894 5.528747 43 H 4.948869 5.363847 7.158919 5.825761 3.494292 44 H 6.457709 4.456949 4.797637 7.243134 7.037786 45 H 6.334159 6.888189 8.583655 6.863359 4.839141 46 H 4.580910 5.215603 6.173632 4.623124 3.728001 47 H 8.291590 8.765671 10.410315 8.612302 6.866425 48 H 7.060385 7.543529 8.550318 6.972346 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767528 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402157 4.185298 6.869988 4.129255 4.805083 22 C 6.652195 7.247104 1.368375 8.007810 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910922 7.745815 1.475049 9.258178 9.116980 25 C 4.534316 4.153490 7.384578 5.130854 4.785857 26 C 9.125832 9.106623 2.508050 10.487311 10.473696 27 C 8.099315 7.516240 2.484395 9.395448 8.888561 28 C 10.321826 10.101032 3.778909 11.674713 11.479466 29 C 9.422810 8.687778 3.763815 10.700586 10.047395 30 C 10.454169 9.913478 4.266661 11.770940 11.286172 31 C 11.808169 11.139185 5.704587 13.109487 12.500504 32 H 2.765963 3.846646 4.315004 3.985915 4.811551 33 H 4.123121 4.471001 3.659848 5.449165 5.722602 34 H 2.942018 4.210123 4.680883 4.229876 5.209931 35 H 4.551449 3.774434 4.071500 5.567603 4.933474 36 H 3.381188 2.958791 5.335362 4.156256 3.803235 37 H 4.574385 4.589652 4.290037 5.532068 5.540543 38 H 3.962679 2.851452 4.917953 5.012591 4.165489 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335583 4.693702 7.095108 3.997587 5.204945 43 H 7.567749 8.282185 2.213693 8.914858 9.544958 44 H 5.408563 4.672785 8.125194 5.877513 5.188413 45 H 9.249262 9.498276 2.735438 10.614102 10.840237 46 H 7.330640 6.551154 2.673434 8.581845 7.912474 47 H 11.257846 11.134436 4.655182 12.619675 12.511560 48 H 9.761999 8.771664 4.633878 10.984087 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837809 0.000000 23 C 4.756562 8.826138 0.000000 24 C 7.934557 2.536669 9.768390 0.000000 25 C 2.091530 7.702334 5.217802 8.162960 0.000000 26 C 9.018406 3.022558 11.072188 1.401369 9.328406 27 C 8.100273 3.766763 9.714149 1.400860 7.980586 28 C 10.094728 4.404358 12.174968 2.421965 10.202567 29 C 9.281081 4.948091 10.948983 2.422034 8.982022 30 C 10.212493 5.203010 12.118535 2.791751 10.044351 31 C 11.474840 6.616757 13.395559 4.229693 11.163309 32 H 4.769752 4.230482 4.838646 5.697222 5.924841 33 H 3.245721 3.817286 6.102043 4.692542 3.888683 34 H 2.642745 4.444865 5.188090 5.972078 4.134697 35 H 6.321339 4.870028 5.694112 4.863491 6.510870 36 H 5.984521 5.798457 4.302510 6.375357 6.461747 37 H 6.875140 4.677802 5.930648 5.330817 7.535792 38 H 3.770865 5.622297 5.056985 5.623109 3.251000 39 H 4.680506 7.217184 3.372257 7.354252 4.238037 40 H 4.581419 8.524502 2.163060 9.986849 5.829518 41 H 5.641858 9.388827 2.141541 9.781192 5.300081 42 H 1.081185 6.861982 4.882260 8.273761 3.152447 43 H 7.557574 1.079923 9.796757 2.941683 8.488379 44 H 3.135873 8.551684 5.751255 8.775018 1.080506 45 H 9.162998 2.726935 11.317273 2.161999 9.694908 46 H 7.454903 4.031106 8.803342 2.146696 7.218839 47 H 10.969185 5.068157 13.169612 3.406309 11.139340 48 H 9.610250 5.890339 11.100751 3.406711 9.086189 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805505 6.152555 8.075685 7.531573 8.391765 33 H 5.792722 4.971651 6.892159 6.215969 7.073031 34 H 7.002947 6.439673 8.235328 7.760949 8.568219 35 H 6.183865 4.662490 7.124308 5.845842 6.978325 36 H 7.651082 6.349446 8.708740 7.584988 8.678830 37 H 6.461443 5.534653 7.555077 6.775394 7.690723 38 H 6.962026 5.267236 7.824817 6.357191 7.560727 39 H 8.745057 6.945559 9.631537 8.025167 9.310942 40 H 11.157770 10.230830 12.393537 11.562803 12.578040 41 H 11.162450 9.422363 12.094517 10.502156 11.793644 42 H 9.287848 8.600834 10.443787 9.836332 10.691863 43 H 2.916093 4.304245 4.246767 5.302418 5.276888 44 H 9.947179 8.448650 10.720527 9.341135 10.442379 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398660 3.329166 0.000000 34 H 9.946911 2.562139 1.782539 0.000000 35 H 8.226909 3.061649 4.269607 4.699687 0.000000 36 H 9.963403 2.502391 4.747983 4.521844 1.777480 37 H 9.003326 2.488095 4.909166 4.831488 1.774752 38 H 8.741202 4.038719 2.568015 3.507107 3.450681 39 H 10.467933 4.301058 4.513787 4.670730 3.444615 40 H 13.943080 4.520720 6.127512 4.696260 6.453735 41 H 12.943858 5.785752 6.577199 6.217359 5.484677 42 H 12.000907 4.678426 3.636454 2.534656 6.707183 43 H 6.618952 5.166568 4.632184 5.206706 5.932625 44 H 11.473227 6.864982 4.778306 5.186492 7.124821 45 H 4.587350 6.825796 5.997201 7.006964 6.639283 46 H 4.600700 5.592629 4.468081 5.939797 3.822116 47 H 2.674357 8.951049 7.786856 9.075397 8.139027 48 H 2.673183 8.068004 6.701631 8.300830 6.074232 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801231 0.000000 39 H 3.095565 4.632685 2.389881 0.000000 40 H 4.975493 6.200922 5.988353 4.955792 0.000000 41 H 4.460486 6.230146 4.724755 2.501792 4.297665 42 H 6.205225 6.991483 4.582164 5.346234 4.212524 43 H 6.842708 5.654936 6.600626 8.272143 9.365415 44 H 7.148528 8.296894 3.768047 4.598901 6.604830 45 H 7.950812 6.661155 7.482094 9.248870 11.196746 46 H 5.533374 4.945352 4.345947 5.923672 9.468854 47 H 9.689015 8.460592 8.859083 10.691141 13.301383 48 H 7.840483 7.199133 6.449695 8.003790 11.902854 41 42 43 44 45 41 H 0.000000 42 H 6.127879 0.000000 43 H 10.431208 7.513231 0.000000 44 H 5.502918 4.168881 9.341039 0.000000 45 H 11.600607 9.310688 2.267063 10.392988 0.000000 46 H 8.400486 8.022802 4.774070 7.655287 4.295411 47 H 13.147650 11.271457 4.702735 11.667799 2.461253 48 H 10.446535 10.256000 6.322292 9.330801 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612753821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2684. 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 3.55D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 263 163. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000788 -0.000003156 -0.000001958 2 9 0.000000503 -0.000002418 -0.000000114 3 9 -0.000000306 0.000001283 0.000000629 4 8 -0.000000337 0.000001399 0.000000694 5 7 -0.000000123 -0.000001164 0.000003290 6 7 -0.000000078 -0.000000207 -0.000001552 7 7 -0.000000162 0.000000218 0.000003855 8 7 -0.000000015 -0.000001402 0.000005361 9 7 -0.000000555 0.000002742 -0.000001073 10 6 -0.000000014 -0.000000022 0.000000239 11 6 0.000000135 -0.000000418 -0.000001545 12 6 0.000000246 -0.000001447 0.000001463 13 6 -0.000000112 0.000000361 0.000000364 14 6 -0.000000037 0.000001025 -0.000002755 15 6 0.000000555 -0.000001038 -0.000001790 16 6 0.000000183 -0.000000860 0.000000086 17 6 -0.000000408 0.000001920 0.000000704 18 6 0.000000131 -0.000001154 -0.000001771 19 6 0.000000100 -0.000000605 0.000000238 20 6 -0.000000491 0.000002265 0.000000751 21 6 0.000000168 -0.000001932 0.000003863 22 6 0.000000664 -0.000002828 -0.000001727 23 6 -0.000000244 0.000000972 0.000000561 24 6 0.000000281 -0.000000295 -0.000001568 25 6 -0.000000456 0.000000217 0.000005281 26 6 0.000000520 -0.000001174 -0.000001930 27 6 -0.000000210 0.000001408 -0.000001223 28 6 0.000000172 -0.000000355 -0.000001970 29 6 -0.000000253 0.000002154 -0.000000869 30 6 -0.000000233 0.000001272 -0.000001317 31 6 -0.000000329 0.000002089 -0.000001223 32 1 0.000000409 -0.000001427 -0.000001927 33 1 0.000000199 -0.000001424 0.000001593 34 1 0.000000462 -0.000002577 0.000001020 35 1 -0.000000266 0.000002001 -0.000002387 36 1 -0.000000123 0.000001476 -0.000002691 37 1 0.000000114 0.000000665 -0.000004026 38 1 -0.000000427 0.000001540 0.000001873 39 1 -0.000000645 0.000002900 0.000000827 40 1 0.000000324 -0.000001596 0.000000068 41 1 -0.000000778 0.000003482 0.000000987 42 1 0.000000452 -0.000003118 0.000003380 43 1 0.000000907 -0.000003735 -0.000002061 44 1 -0.000000578 0.000001028 0.000006207 45 1 0.000000613 -0.000002416 -0.000002442 46 1 -0.000000394 0.000001971 -0.000000724 47 1 0.000000324 -0.000001020 -0.000002201 48 1 -0.000000675 0.000003398 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 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 0.000000236 RMS 0.000000059 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= 3.37D-11 DEPred=-5.72D-12 R=-5.88D+00 Trust test=-5.88D+00 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00136 0.00262 0.00362 0.00515 0.00618 Eigenvalues --- 0.00940 0.01016 0.01320 0.01505 0.01515 Eigenvalues --- 0.01606 0.01856 0.01978 0.02091 0.02112 Eigenvalues --- 0.02148 0.02155 0.02188 0.02193 0.02197 Eigenvalues --- 0.02205 0.02213 0.02218 0.02239 0.02252 Eigenvalues --- 0.02273 0.02283 0.02306 0.02321 0.02490 Eigenvalues --- 0.02506 0.02758 0.02807 0.02988 0.04102 Eigenvalues --- 0.04903 0.05210 0.05389 0.05635 0.05713 Eigenvalues --- 0.05798 0.05874 0.06483 0.06911 0.07408 Eigenvalues --- 0.07845 0.08430 0.08795 0.09272 0.12394 Eigenvalues --- 0.14389 0.15026 0.15403 0.15971 0.15997 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16048 0.16060 0.16113 0.16324 0.17354 Eigenvalues --- 0.17756 0.20511 0.20640 0.20920 0.22053 Eigenvalues --- 0.22500 0.22773 0.23117 0.23759 0.24106 Eigenvalues --- 0.24272 0.24582 0.24932 0.25006 0.25210 Eigenvalues --- 0.25531 0.25960 0.26719 0.26918 0.27933 Eigenvalues --- 0.28781 0.29363 0.30400 0.31274 0.31932 Eigenvalues --- 0.32529 0.33851 0.34100 0.34415 0.34565 Eigenvalues --- 0.34577 0.34697 0.35029 0.35118 0.35388 Eigenvalues --- 0.35470 0.35486 0.35602 0.35638 0.35657 Eigenvalues --- 0.35707 0.35884 0.35953 0.36445 0.36750 Eigenvalues --- 0.37448 0.40272 0.41560 0.42283 0.42835 Eigenvalues --- 0.43212 0.43386 0.44447 0.46073 0.46315 Eigenvalues --- 0.46709 0.46975 0.47321 0.47547 0.47710 Eigenvalues --- 0.48166 0.49521 0.50600 0.51476 0.52406 Eigenvalues --- 0.52966 0.53382 0.55593 0.56570 0.60832 Eigenvalues --- 0.63872 0.66139 1.30649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-7.41058630D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39363 0.60637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.978842D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550574 2.613068 2 9 0 -3.555506 -0.924485 1.740378 3 9 0 -6.938739 -0.986764 -1.491326 4 8 0 -0.783483 0.306928 -1.221748 5 7 0 -2.203936 2.004666 0.784549 6 7 0 1.569241 -1.036893 0.238652 7 7 0 -1.994784 2.742635 -0.325233 8 7 0 -3.829909 3.466266 0.764794 9 7 0 8.696927 0.780196 -1.731234 10 6 0 -1.506683 -0.179446 -0.116632 11 6 0 -0.867548 -1.537792 0.291040 12 6 0 -1.387866 0.834095 1.047016 13 6 0 -2.976268 -0.397500 -0.489792 14 6 0 -0.783498 -2.491115 -0.903669 15 6 0 0.498764 -1.349443 0.899630 16 6 0 -3.934638 -0.764440 0.453135 17 6 0 -3.420282 -0.237477 -1.803047 18 6 0 2.669160 -0.932610 1.066610 19 6 0 -5.270056 -0.968563 0.152861 20 6 0 -4.752035 -0.433275 -2.158130 21 6 0 -3.306791 2.438561 1.412950 22 6 0 2.416283 -1.173662 2.389636 23 6 0 -5.651811 -0.795550 -1.168959 24 6 0 3.973951 -0.574159 0.479412 25 6 0 -2.993635 3.608026 -0.292566 26 6 0 5.158128 -0.666401 1.223087 27 6 0 4.034349 -0.132030 -0.848476 28 6 0 6.375396 -0.316922 0.660534 29 6 0 5.247169 0.218458 -1.422409 30 6 0 6.421051 0.127682 -0.666448 31 6 0 7.681719 0.489109 -1.256164 32 1 0 -1.519437 -1.969354 1.057736 33 1 0 -0.343556 1.144349 1.131943 34 1 0 -1.718975 0.407370 1.993645 35 1 0 -0.125217 -2.073270 -1.666057 36 1 0 -1.773573 -2.651021 -1.336571 37 1 0 -0.383526 -3.455338 -0.583048 38 1 0 -1.026596 1.241768 -1.341650 39 1 0 -2.695070 0.039473 -2.559114 40 1 0 -5.980301 -1.249128 0.920344 41 1 0 -5.093600 -0.310066 -3.178661 42 1 0 -3.674865 1.985498 2.323013 43 1 0 3.095589 -1.143327 3.228598 44 1 0 -3.115178 4.364803 -1.054149 45 1 0 5.135387 -1.024917 2.246364 46 1 0 3.117500 -0.064828 -1.422003 47 1 0 7.289593 -0.391504 1.238419 48 1 0 5.290840 0.562789 -2.449553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531228 4.239656 6.295513 0.000000 5 N 4.975515 3.364562 6.045380 2.987512 0.000000 6 N 2.561245 5.341428 8.682227 3.077976 4.877085 7 N 5.885795 4.488916 6.301657 2.864203 1.349057 8 N 7.045062 4.506191 5.880847 4.817518 2.186425 9 N 9.345236 12.848352 15.737019 9.505879 11.254213 10 C 3.802583 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569807 2.876112 6.369529 2.406340 1.450895 13 C 4.990132 2.363660 4.129343 2.416668 2.826808 14 C 3.953227 4.138761 6.363600 2.816064 5.007971 15 C 1.744557 4.162277 7.820784 2.981269 4.309046 16 C 5.225259 1.351425 3.585384 3.725968 3.282243 17 C 6.219613 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261030 9.942720 4.323630 5.696859 19 C 6.536646 2.337056 2.342687 4.862691 4.317431 20 C 7.373751 4.107473 2.352159 4.144167 4.593009 21 C 5.820248 3.388089 5.775700 4.225231 1.341433 22 C 1.715280 6.012146 10.129819 5.047053 5.833053 23 C 7.480530 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642348 11.096884 5.128687 6.701472 25 C 7.009134 4.999221 6.173569 4.079878 2.086759 26 C 4.698481 8.732790 12.401808 6.498255 7.843908 27 C 4.972886 8.058291 11.025084 4.852167 6.793264 28 C 6.073749 10.007897 13.503532 7.428440 8.888762 29 C 6.290309 9.423196 12.245556 6.034637 7.973717 30 C 6.755955 10.316567 13.431545 7.228125 8.945326 31 C 8.189651 11.715491 14.696642 8.467231 10.207232 32 H 2.789399 2.388164 6.068940 3.304412 4.041782 33 H 3.266431 3.868706 7.410777 2.536666 2.078904 34 H 3.217483 2.282724 6.429196 3.350222 2.061178 35 H 4.400459 4.968942 6.901819 2.509196 5.191927 36 H 4.818614 3.952699 5.428871 3.121366 5.134178 37 H 3.891807 4.676000 7.063259 3.836997 5.915729 38 H 5.159597 4.537282 6.319983 0.973348 2.547325 39 H 6.418940 4.489454 4.494670 2.348243 3.909383 40 H 6.954113 2.580209 2.608369 5.832392 4.986638 41 H 8.326053 5.190393 2.590282 4.773604 5.423576 42 H 5.677803 2.970137 5.834072 4.872682 2.128585 43 H 2.451421 6.819073 11.090082 6.079146 6.630853 44 H 7.964985 5.998319 6.591662 4.683080 3.127525 45 H 4.424148 8.706189 12.639474 6.988178 8.073472 46 H 4.904783 7.434290 10.098649 3.923770 6.121222 47 H 6.774657 10.869784 14.500044 8.468458 9.801771 48 H 7.116452 9.900775 12.364543 6.202449 8.289155 6 7 8 9 10 6 N 0.000000 7 N 5.225426 0.000000 8 N 7.050255 2.253771 0.000000 9 N 7.614865 10.960871 13.052462 0.000000 10 C 3.212904 2.969901 4.411973 10.375043 0.000000 11 C 2.488290 4.469061 5.834435 10.046982 1.555570 12 C 3.591453 2.427744 3.601604 10.460623 1.547727 13 C 4.647700 3.294061 4.151069 11.797951 1.531821 14 C 2.992498 5.403142 6.895997 10.063042 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514791 4.082703 4.243462 12.911770 2.561604 17 C 5.450041 3.618984 4.525407 12.160081 2.551318 18 C 1.380655 6.098936 7.853604 6.862625 4.405108 19 C 6.840176 4.972823 4.702785 14.201570 3.854647 20 C 6.787302 4.587848 4.959861 13.510342 3.842455 21 C 6.101922 2.198886 1.322851 12.518998 3.526183 22 C 2.315797 6.493490 7.948835 7.761805 4.760201 23 C 7.360925 5.157952 5.022131 14.445948 4.320771 24 C 2.460633 6.875636 8.792423 5.387739 5.527062 25 C 6.532788 1.321996 1.355529 12.113449 4.072704 26 C 3.739851 8.073597 9.903221 4.831538 6.815547 27 C 2.842073 6.699845 8.797553 4.832293 5.589354 28 C 4.878060 8.966189 10.884468 3.509093 7.921494 29 C 4.226367 7.747331 9.885619 3.508811 6.890421 30 C 5.071045 8.819336 10.875513 2.595989 7.952710 31 C 6.474993 9.978964 12.060900 1.158047 9.282900 32 H 3.328711 4.933700 5.913548 10.941320 2.140811 33 H 3.035553 2.721109 4.204849 9.490033 2.159684 34 H 3.997282 3.302533 3.914456 11.068186 2.200610 35 H 2.751942 5.337230 7.093676 9.272365 2.809936 36 H 4.032511 5.492109 6.787154 11.025442 2.769146 37 H 3.215178 6.409172 7.848747 10.085272 3.494352 38 H 3.798425 2.055016 4.152597 9.742266 1.936750 39 H 5.212524 3.575990 4.907049 11.446032 2.725052 40 H 7.583228 5.776676 5.184913 15.052245 4.715167 41 H 7.523281 5.202278 5.604322 13.909074 4.717950 42 H 6.401568 3.226319 2.155170 13.074820 3.916614 43 H 3.358697 7.324091 8.676475 7.724951 5.770662 44 H 7.265909 2.101911 2.150991 12.362592 4.910844 45 H 4.092486 8.464449 10.136189 5.635982 7.100399 46 H 2.469776 5.934661 8.094269 5.651522 4.806267 47 H 5.842815 9.923079 11.779221 3.488884 8.902562 48 H 4.861659 7.895871 10.097043 3.487790 7.224940 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840834 4.494067 17 C 3.548587 3.660852 1.395490 3.583350 4.888748 18 C 3.670974 4.425052 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854238 5.829410 20 C 4.723096 4.816309 2.436798 4.643024 6.144930 21 C 4.797914 2.527942 3.431168 6.002953 5.393952 22 C 3.914108 4.506137 6.162236 4.777043 2.434727 23 C 5.056846 5.074201 2.788950 5.161956 6.512713 24 C 4.940059 5.572650 7.019694 5.312340 3.585327 25 C 5.598240 3.473855 4.010416 6.515956 6.180185 26 C 6.159286 6.718074 8.317131 6.569292 4.720258 27 C 5.225252 5.824663 7.024805 5.364697 4.127751 28 C 7.354406 7.857636 9.422493 7.643534 5.971438 29 C 6.588633 7.106388 8.299042 6.631728 5.513395 30 C 7.537524 8.025843 9.413641 7.669413 6.301427 31 C 8.921442 9.363814 10.722224 8.981419 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189733 2.642436 34 H 2.721662 1.089878 2.897595 4.203660 3.033418 35 H 2.160560 4.172268 3.510028 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766343 3.750258 39 H 3.735101 3.917190 2.133568 3.577496 4.908419 40 H 5.159419 5.044435 3.426072 5.645912 6.479875 41 H 5.604075 5.735670 3.423559 5.339432 6.999093 42 H 4.942016 2.860816 3.752145 6.229892 5.528746 43 H 4.948869 5.363848 7.158920 5.825761 3.494292 44 H 6.457709 4.456949 4.797637 7.243134 7.037786 45 H 6.334158 6.888192 8.583656 6.863355 4.839141 46 H 4.580911 5.215596 6.173629 4.623129 3.728001 47 H 8.291590 8.765673 10.410315 8.612300 6.866424 48 H 7.060385 7.543522 8.550316 6.972351 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767528 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402155 4.185295 6.869988 4.129252 4.805080 22 C 6.652195 7.247105 1.368375 8.007811 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910921 7.745815 1.475049 9.258177 9.116980 25 C 4.534315 4.153489 7.384577 5.130854 4.785856 26 C 9.125833 9.106623 2.508050 10.487311 10.473696 27 C 8.099314 7.516239 2.484396 9.395446 8.888560 28 C 10.321826 10.101032 3.778910 11.674713 11.479466 29 C 9.422809 8.687776 3.763815 10.700584 10.047394 30 C 10.454168 9.913477 4.266661 11.770939 11.286171 31 C 11.808168 11.139184 5.704587 13.109486 12.500503 32 H 2.765963 3.846646 4.315004 3.985915 4.811552 33 H 4.123121 4.471001 3.659847 5.449165 5.722602 34 H 2.942018 4.210123 4.680883 4.229875 5.209930 35 H 4.551450 3.774434 4.071500 5.567603 4.933474 36 H 3.381189 2.958792 5.335362 4.156257 3.803236 37 H 4.574385 4.589653 4.290037 5.532069 5.540543 38 H 3.962679 2.851452 4.917952 5.012591 4.165490 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335579 4.693698 7.095108 3.997583 5.204941 43 H 7.567750 8.282185 2.213693 8.914859 9.544958 44 H 5.408563 4.672784 8.125193 5.877513 5.188413 45 H 9.249263 9.498277 2.735438 10.614103 10.840237 46 H 7.330637 6.551152 2.673434 8.581843 7.912473 47 H 11.257847 11.134436 4.655182 12.619676 12.511559 48 H 9.761997 8.771661 4.633878 10.984085 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837811 0.000000 23 C 4.756558 8.826138 0.000000 24 C 7.934556 2.536669 9.768390 0.000000 25 C 2.091530 7.702336 5.217801 8.162958 0.000000 26 C 9.018408 3.022559 11.072188 1.401369 9.328407 27 C 8.100267 3.766763 9.714148 1.400860 7.980578 28 C 10.094729 4.404358 12.174968 2.421965 10.202567 29 C 9.281074 4.948090 10.948982 2.422034 8.982014 30 C 10.212491 5.203010 12.118534 2.791751 10.044347 31 C 11.474837 6.616757 13.395558 4.229693 11.163304 32 H 4.769751 4.230482 4.838647 5.697222 5.924841 33 H 3.245722 3.817287 6.102043 4.692540 3.888683 34 H 2.642745 4.444866 5.188090 5.972077 4.134697 35 H 6.321338 4.870027 5.694112 4.863491 6.510870 36 H 5.984520 5.798457 4.302511 6.375357 6.461747 37 H 6.875138 4.677801 5.930648 5.330818 7.535792 38 H 3.770865 5.622297 5.056985 5.623107 3.250999 39 H 4.680504 7.217185 3.372257 7.354252 4.238036 40 H 4.581416 8.524503 2.163060 9.986849 5.829517 41 H 5.641855 9.388827 2.141541 9.781192 5.300079 42 H 1.081185 6.861984 4.882255 8.273760 3.152447 43 H 7.557577 1.079923 9.796758 2.941683 8.488381 44 H 3.135873 8.551685 5.751254 8.775015 1.080506 45 H 9.163004 2.726936 11.317274 2.161999 9.694913 46 H 7.454893 4.031105 8.803340 2.146696 7.218827 47 H 10.969188 5.068158 13.169612 3.406309 11.139342 48 H 9.610240 5.890339 11.100749 3.406711 9.086176 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805505 6.152556 8.075685 7.531573 8.391765 33 H 5.792724 4.971645 6.892159 6.215963 7.073028 34 H 7.002949 6.439669 8.235328 7.760945 8.568217 35 H 6.183863 4.662493 7.124307 5.845846 6.978326 36 H 7.651081 6.349449 8.708739 7.584991 8.678831 37 H 6.461441 5.534659 7.555077 6.775399 7.690726 38 H 6.962026 5.267230 7.824817 6.357186 7.560724 39 H 8.745056 6.945558 9.631537 8.025166 9.310941 40 H 11.157770 10.230829 12.393537 11.562802 12.578039 41 H 11.162449 9.422362 12.094517 10.502154 11.793643 42 H 9.287851 8.600829 10.443789 9.836326 10.691861 43 H 2.916094 4.304245 4.246767 5.302417 5.276888 44 H 9.947181 8.448641 10.720526 9.341126 10.442373 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398657 3.329166 0.000000 34 H 9.946908 2.562139 1.782539 0.000000 35 H 8.226910 3.061649 4.269607 4.699687 0.000000 36 H 9.963404 2.502391 4.747983 4.521844 1.777480 37 H 9.003328 2.488095 4.909166 4.831488 1.774752 38 H 8.741199 4.038719 2.568015 3.507107 3.450681 39 H 10.467931 4.301058 4.513787 4.670730 3.444616 40 H 13.943079 4.520720 6.127512 4.696260 6.453735 41 H 12.943857 5.785753 6.577199 6.217359 5.484677 42 H 12.000904 4.678424 3.636455 2.534656 6.707182 43 H 6.618952 5.166568 4.632186 5.206707 5.932625 44 H 11.473220 6.864982 4.778306 5.186492 7.124821 45 H 4.587350 6.825795 5.997205 7.006968 6.639280 46 H 4.600700 5.592630 4.468071 5.939790 3.822122 47 H 2.674357 8.951049 7.786858 9.075399 8.139025 48 H 2.673183 8.068005 6.701623 8.300824 6.074237 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801231 0.000000 39 H 3.095566 4.632685 2.389881 0.000000 40 H 4.975494 6.200923 5.988353 4.955792 0.000000 41 H 4.460487 6.230147 4.724755 2.501792 4.297665 42 H 6.205223 6.991481 4.582164 5.346230 4.212520 43 H 6.842708 5.654934 6.600626 8.272143 9.365416 44 H 7.148528 8.296894 3.768046 4.598900 6.604830 45 H 7.950809 6.661150 7.482095 9.248870 11.196746 46 H 5.533379 4.945360 4.345939 5.923670 9.468851 47 H 9.689013 8.460590 8.859083 10.691141 13.301383 48 H 7.840487 7.199140 6.449688 8.003788 11.902852 41 42 43 44 45 41 H 0.000000 42 H 6.127874 0.000000 43 H 10.431208 7.513234 0.000000 44 H 5.502917 4.168881 9.341041 0.000000 45 H 11.600607 9.310694 2.267065 10.392992 0.000000 46 H 8.400485 8.022793 4.774069 7.655274 4.295411 47 H 13.147650 11.271461 4.702736 11.667801 2.461254 48 H 10.446534 10.255992 6.322291 9.330788 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6613760753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2336 1788. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000749 -0.000003135 -0.000001963 2 9 0.000000490 -0.000002433 -0.000000139 3 9 -0.000000307 0.000001259 0.000000612 4 8 -0.000000314 0.000001429 0.000000686 5 7 -0.000000033 -0.000001236 0.000003251 6 7 0.000000034 -0.000000252 -0.000001496 7 7 -0.000000253 0.000000196 0.000003828 8 7 0.000000029 -0.000001300 0.000005320 9 7 -0.000000540 0.000002691 -0.000001080 10 6 -0.000000019 -0.000000030 0.000000242 11 6 0.000000156 -0.000000441 -0.000001540 12 6 0.000000236 -0.000001435 0.000001466 13 6 -0.000000125 0.000000359 0.000000382 14 6 -0.000000040 0.000001031 -0.000002743 15 6 0.000000476 -0.000001043 -0.000001774 16 6 0.000000197 -0.000000862 0.000000114 17 6 -0.000000420 0.000001943 0.000000696 18 6 0.000000217 -0.000001129 -0.000001753 19 6 0.000000118 -0.000000627 0.000000242 20 6 -0.000000496 0.000002271 0.000000743 21 6 0.000000184 -0.000001912 0.000003858 22 6 0.000000678 -0.000002766 -0.000001847 23 6 -0.000000239 0.000000982 0.000000561 24 6 0.000000200 -0.000000294 -0.000001580 25 6 -0.000000499 0.000000223 0.000005342 26 6 0.000000455 -0.000001024 -0.000001917 27 6 -0.000000199 0.000001265 -0.000001194 28 6 0.000000155 -0.000000278 -0.000001811 29 6 -0.000000382 0.000002006 -0.000000972 30 6 -0.000000320 0.000001225 -0.000001265 31 6 -0.000000139 0.000002184 -0.000001315 32 1 0.000000408 -0.000001425 -0.000001934 33 1 0.000000193 -0.000001420 0.000001593 34 1 0.000000463 -0.000002588 0.000001027 35 1 -0.000000263 0.000002010 -0.000002397 36 1 -0.000000135 0.000001473 -0.000002698 37 1 0.000000117 0.000000663 -0.000004032 38 1 -0.000000440 0.000001538 0.000001880 39 1 -0.000000647 0.000002915 0.000000823 40 1 0.000000323 -0.000001610 0.000000067 41 1 -0.000000775 0.000003486 0.000000992 42 1 0.000000447 -0.000003140 0.000003431 43 1 0.000000905 -0.000003733 -0.000002061 44 1 -0.000000576 0.000001014 0.000006223 45 1 0.000000605 -0.000002324 -0.000002401 46 1 -0.000000355 0.000001893 -0.000000746 47 1 0.000000326 -0.000000934 -0.000002176 48 1 -0.000000645 0.000003313 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000533 RMS 0.000000114 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= -1.86D-11 DEPred=-5.98D-12 R= 3.12D+00 Trust test= 3.12D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.17308514D-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: 0.31954 0.68046 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 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2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 -0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 -0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 -0.00000 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0.00000 1.92503 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 -0.00000 0.00000 -0.00000 2.10963 A59 2.25226 0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 0.00000 -0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 -0.00000 0.00000 -0.00000 2.08191 A62 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 -0.00000 -0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 -0.00000 0.00000 2.08539 A65 2.07988 0.00000 -0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 -0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 0.00000 -0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 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-2.94490 D43 1.25786 -0.00000 -0.00000 0.00000 0.00000 1.25786 D44 -0.85342 0.00000 0.00000 0.00000 0.00000 -0.85341 D45 -0.83210 0.00000 -0.00000 0.00000 0.00000 -0.83210 D46 -2.91253 -0.00000 -0.00000 0.00000 0.00000 -2.91252 D47 1.25938 0.00000 0.00000 0.00000 0.00000 1.25938 D48 -3.04268 -0.00000 0.00000 0.00000 0.00000 -3.04268 D49 0.10015 -0.00000 0.00000 0.00000 0.00000 0.10015 D50 1.18218 -0.00000 0.00000 0.00000 0.00000 1.18218 D51 -1.95817 -0.00000 0.00000 0.00000 0.00000 -1.95817 D52 -0.93663 0.00000 0.00000 0.00000 0.00000 -0.93663 D53 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 D54 1.10610 -0.00000 -0.00000 -0.00000 -0.00000 1.10610 D55 -0.99505 -0.00000 -0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08737 -0.00000 -0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 0.00000 -0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 0.00000 -0.00000 -0.00000 -0.00000 3.11899 D59 1.02667 0.00000 -0.00000 -0.00000 -0.00000 1.02667 D60 -3.12888 -0.00000 -0.00000 -0.00000 -0.00000 -3.12888 D61 1.05316 -0.00000 -0.00000 -0.00000 -0.00000 1.05316 D62 -1.03916 -0.00000 -0.00000 -0.00000 -0.00000 -1.03916 D63 1.86192 -0.00000 -0.00000 -0.00000 -0.00000 1.86192 D64 -1.28301 -0.00000 -0.00000 -0.00000 -0.00000 -1.28301 D65 -2.25662 -0.00000 -0.00000 -0.00000 -0.00000 -2.25662 D66 0.88163 -0.00000 -0.00000 -0.00000 -0.00000 0.88163 D67 -0.17297 -0.00000 -0.00000 -0.00000 -0.00000 -0.17297 D68 2.96528 -0.00000 -0.00000 -0.00000 -0.00000 2.96528 D69 0.00760 -0.00000 0.00000 0.00000 0.00000 0.00760 D70 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D71 -3.13517 -0.00000 -0.00000 0.00000 -0.00000 -3.13517 D72 -0.00234 0.00000 -0.00000 0.00000 0.00000 -0.00234 D73 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D74 0.00766 -0.00000 -0.00000 -0.00000 -0.00000 0.00766 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13276 -0.00000 0.00000 0.00000 0.00000 -3.13276 D77 3.13596 0.00000 0.00000 -0.00000 0.00000 3.13596 D78 -0.00401 0.00000 0.00000 -0.00000 0.00000 -0.00401 D79 0.00300 -0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13697 -0.00000 -0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 -0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 -0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00710 -0.00000 -0.00000 0.00000 0.00000 0.00710 D89 -2.95711 -0.00000 -0.00000 0.00000 -0.00000 -2.95711 D90 0.18456 -0.00000 -0.00000 0.00000 -0.00000 0.18455 D91 0.19264 -0.00000 -0.00000 0.00000 -0.00000 0.19264 D92 -2.94888 -0.00000 -0.00000 -0.00000 -0.00000 -2.94889 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 -0.00219 0.00000 -0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 -0.00000 -0.00000 0.02108 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12058 -0.00000 -0.00000 0.00000 -0.00000 -3.12058 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.021706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550568 2.613068 2 9 0 -3.555507 -0.924485 1.740376 3 9 0 -6.938737 -0.986769 -1.491329 4 8 0 -0.783483 0.306932 -1.221747 5 7 0 -2.203940 2.004667 0.784552 6 7 0 1.569242 -1.036891 0.238652 7 7 0 -1.994792 2.742636 -0.325230 8 7 0 -3.829915 3.466265 0.764801 9 7 0 8.696932 0.780184 -1.731236 10 6 0 -1.506684 -0.179443 -0.116632 11 6 0 -0.867547 -1.537790 0.291039 12 6 0 -1.387868 0.834097 1.047017 13 6 0 -2.976268 -0.397499 -0.489793 14 6 0 -0.783496 -2.491111 -0.903671 15 6 0 0.498765 -1.349439 0.899630 16 6 0 -3.934638 -0.764441 0.453133 17 6 0 -3.420281 -0.237476 -1.803048 18 6 0 2.669160 -0.932607 1.066609 19 6 0 -5.270055 -0.968565 0.152859 20 6 0 -4.752034 -0.433276 -2.158133 21 6 0 -3.306794 2.438561 1.412956 22 6 0 2.416284 -1.173658 2.389636 23 6 0 -5.651810 -0.795553 -1.168962 24 6 0 3.973952 -0.574158 0.479411 25 6 0 -2.993644 3.608026 -0.292560 26 6 0 5.158129 -0.666398 1.223088 27 6 0 4.034352 -0.132036 -0.848478 28 6 0 6.375397 -0.316922 0.660535 29 6 0 5.247172 0.218450 -1.422412 30 6 0 6.421054 0.127676 -0.666449 31 6 0 7.681723 0.489099 -1.256165 32 1 0 -1.519436 -1.969352 1.057735 33 1 0 -0.343558 1.144352 1.131944 34 1 0 -1.718976 0.407370 1.993646 35 1 0 -0.125216 -2.073265 -1.666058 36 1 0 -1.773571 -2.651019 -1.336572 37 1 0 -0.383523 -3.455334 -0.583050 38 1 0 -1.026599 1.241772 -1.341649 39 1 0 -2.695069 0.039475 -2.559115 40 1 0 -5.980301 -1.249132 0.920341 41 1 0 -5.093598 -0.310068 -3.178663 42 1 0 -3.674866 1.985497 2.323020 43 1 0 3.095589 -1.143323 3.228598 44 1 0 -3.115189 4.364803 -1.054143 45 1 0 5.135387 -1.024909 2.246367 46 1 0 3.117504 -0.064836 -1.422006 47 1 0 7.289594 -0.391501 1.238422 48 1 0 5.290845 0.562776 -2.449557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531226 4.239655 6.295513 0.000000 5 N 4.975513 3.364560 6.045381 2.987513 0.000000 6 N 2.561245 5.341429 8.682227 3.077977 4.877087 7 N 5.885793 4.488913 6.301654 2.864203 1.349058 8 N 7.045058 4.506188 5.880851 4.817520 2.186425 9 N 9.345236 12.848355 15.737021 9.505883 11.254223 10 C 3.802582 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114779 6.351363 2.387172 3.818180 12 C 3.569805 2.876111 6.369529 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826808 14 C 3.953228 4.138761 6.363598 2.816065 5.007971 15 C 1.744557 4.162278 7.820783 2.981269 4.309046 16 C 5.225258 1.351425 3.585384 3.725968 3.282242 17 C 6.219612 3.611942 3.610837 2.754450 3.633506 18 C 2.535012 6.261031 9.942720 4.323631 5.696862 19 C 6.536645 2.337056 2.342687 4.862691 4.317431 20 C 7.373750 4.107473 2.352159 4.144167 4.593010 21 C 5.820244 3.388088 5.775705 4.225233 1.341433 22 C 1.715279 6.012146 10.129819 5.047053 5.833053 23 C 7.480529 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642350 11.096885 5.128689 6.701477 25 C 7.009132 4.999218 6.173569 4.079880 2.086759 26 C 4.698480 8.732791 12.401809 6.498257 7.843912 27 C 4.972887 8.058294 11.025085 4.852171 6.793274 28 C 6.073749 10.007899 13.503533 7.428442 8.888767 29 C 6.290309 9.423199 12.245558 6.034642 7.973728 30 C 6.755955 10.316570 13.431546 7.228129 8.945335 31 C 8.189651 11.715494 14.696643 8.467236 10.207242 32 H 2.789399 2.388164 6.068939 3.304411 4.041782 33 H 3.266429 3.868707 7.410777 2.536665 2.078904 34 H 3.217479 2.282724 6.429198 3.350222 2.061178 35 H 4.400460 4.968942 6.901816 2.509196 5.191927 36 H 4.818615 3.952698 5.428869 3.121367 5.134179 37 H 3.891809 4.676001 7.063258 3.836997 5.915729 38 H 5.159596 4.537282 6.319982 0.973348 2.547326 39 H 6.418939 4.489454 4.494670 2.348243 3.909385 40 H 6.954113 2.580209 2.608369 5.832392 4.986637 41 H 8.326052 5.190393 2.590282 4.773604 5.423578 42 H 5.677798 2.970138 5.834079 4.872684 2.128585 43 H 2.451421 6.819074 11.090082 6.079146 6.630853 44 H 7.964983 5.998315 6.591660 4.683082 3.127525 45 H 4.424148 8.706190 12.639473 6.988178 8.073472 46 H 4.904784 7.434294 10.098650 3.923775 6.121233 47 H 6.774657 10.869786 14.500044 8.468460 9.801775 48 H 7.116452 9.900779 12.364545 6.202454 8.289168 6 7 8 9 10 6 N 0.000000 7 N 5.225430 0.000000 8 N 7.050258 2.253771 0.000000 9 N 7.614865 10.960886 13.052475 0.000000 10 C 3.212906 2.969900 4.411974 10.375047 0.000000 11 C 2.488290 4.469061 5.834435 10.046982 1.555569 12 C 3.591455 2.427744 3.601604 10.460630 1.547727 13 C 4.647700 3.294059 4.151071 11.797954 1.531821 14 C 2.992497 5.403141 6.895998 10.063039 2.546810 15 C 1.296341 4.946027 6.476623 8.869424 2.534463 16 C 5.514792 4.082700 4.243462 12.911773 2.561604 17 C 5.450041 3.618982 4.525411 12.160084 2.551318 18 C 1.380655 6.098940 7.853607 6.862625 4.405109 19 C 6.840177 4.972819 4.702786 14.201573 3.854647 20 C 6.787301 4.587847 4.959866 13.510345 3.842455 21 C 6.101924 2.198886 1.322851 12.519009 3.526184 22 C 2.315797 6.493492 7.948834 7.761805 4.760201 23 C 7.360925 5.157950 5.022134 14.445951 4.320771 24 C 2.460634 6.875643 8.792429 5.387740 5.527064 25 C 6.532792 1.321996 1.355529 12.113465 4.072705 26 C 3.739851 8.073603 9.903224 4.831538 6.815548 27 C 2.842073 6.699858 8.797564 4.832293 5.589358 28 C 4.878060 8.966197 10.884474 3.509093 7.921495 29 C 4.226367 7.747346 9.885632 3.508811 6.890425 30 C 5.071045 8.819348 10.875523 2.595989 7.952713 31 C 6.474993 9.978977 12.060913 1.158047 9.282903 32 H 3.328711 4.933698 5.913548 10.941320 2.140811 33 H 3.035556 2.721109 4.204849 9.490041 2.159684 34 H 3.997283 3.302533 3.914455 11.068191 2.200611 35 H 2.751941 5.337231 7.093677 9.272363 2.809935 36 H 4.032510 5.492109 6.787155 11.025440 2.769146 37 H 3.215175 6.409172 7.848748 10.085267 3.494352 38 H 3.798427 2.055017 4.152599 9.742274 1.936750 39 H 5.212524 3.575990 4.907054 11.446035 2.725052 40 H 7.583228 5.776672 5.184913 15.052247 4.715167 41 H 7.523281 5.202277 5.604328 13.909076 4.717950 42 H 6.401569 3.226319 2.155170 13.074828 3.916616 43 H 3.358697 7.324093 8.676474 7.724951 5.770662 44 H 7.265914 2.101911 2.150991 12.362610 4.910844 45 H 4.092487 8.464452 10.136188 5.635982 7.100399 46 H 2.469775 5.934676 8.094283 5.651522 4.806271 47 H 5.842815 9.923086 11.779225 3.488884 8.902563 48 H 4.861659 7.895889 10.097060 3.487790 7.224945 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840833 4.494067 17 C 3.548587 3.660853 1.395490 3.583348 4.888747 18 C 3.670974 4.425054 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854237 5.829410 20 C 4.723096 4.816309 2.436797 4.643022 6.144929 21 C 4.797914 2.527942 3.431171 6.002954 5.393952 22 C 3.914108 4.506137 6.162236 4.777044 2.434727 23 C 5.056846 5.074202 2.788950 5.161955 6.512713 24 C 4.940059 5.572654 7.019696 5.312339 3.585327 25 C 5.598240 3.473855 4.010416 6.515956 6.180186 26 C 6.159286 6.718076 8.317132 6.569292 4.720259 27 C 5.225252 5.824670 7.024808 5.364695 4.127751 28 C 7.354406 7.857639 9.422494 7.643533 5.971438 29 C 6.588633 7.106395 8.299045 6.631725 5.513395 30 C 7.537524 8.025849 9.413643 7.669411 6.301427 31 C 8.921442 9.363821 10.722227 8.981416 7.721564 32 H 1.095001 2.806554 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721662 1.089878 2.897597 4.203660 3.033417 35 H 2.160560 4.172268 3.510027 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685903 3.766343 3.750259 39 H 3.735101 3.917191 2.133568 3.577495 4.908418 40 H 5.159418 5.044436 3.426072 5.645911 6.479875 41 H 5.604074 5.735671 3.423559 5.339430 6.999092 42 H 4.942017 2.860816 3.752150 6.229893 5.528746 43 H 4.948869 5.363848 7.158920 5.825761 3.494292 44 H 6.457709 4.456950 4.797636 7.243134 7.037787 45 H 6.334159 6.888192 8.583656 6.863357 4.839141 46 H 4.580911 5.215604 6.173633 4.623125 3.728001 47 H 8.291590 8.765675 10.410316 8.612300 6.866424 48 H 7.060385 7.543531 8.550320 6.972347 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402156 4.185300 6.869989 4.129255 4.805085 22 C 6.652195 7.247104 1.368375 8.007811 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910923 7.745816 1.475049 9.258179 9.116980 25 C 4.534313 4.153490 7.384581 5.130851 4.785857 26 C 9.125834 9.106623 2.508050 10.487312 10.473697 27 C 8.099316 7.516241 2.484396 9.395448 8.888561 28 C 10.321827 10.101033 3.778910 11.674714 11.479467 29 C 9.422812 8.687779 3.763815 10.700587 10.047396 30 C 10.454171 9.913479 4.266661 11.770941 11.286172 31 C 11.808170 11.139186 5.704587 13.109488 12.500505 32 H 2.765963 3.846646 4.315004 3.985915 4.811551 33 H 4.123121 4.471001 3.659850 5.449165 5.722602 34 H 2.942019 4.210125 4.680883 4.229877 5.209932 35 H 4.551449 3.774432 4.071500 5.567602 4.933472 36 H 3.381188 2.958790 5.335361 4.156255 3.803234 37 H 4.574385 4.589651 4.290035 5.532068 5.540542 38 H 3.962678 2.851451 4.917954 5.012590 4.165489 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335583 4.693704 7.095108 3.997588 5.204948 43 H 7.567750 8.282185 2.213694 8.914859 9.544958 44 H 5.408560 4.672784 8.125197 5.877509 5.188412 45 H 9.249263 9.498277 2.735438 10.614102 10.840237 46 H 7.330641 6.551154 2.673434 8.581845 7.912475 47 H 11.257848 11.134437 4.655182 12.619677 12.511560 48 H 9.762000 8.771665 4.633879 10.984088 10.096360 21 22 23 24 25 21 C 0.000000 22 C 6.837810 0.000000 23 C 4.756563 8.826138 0.000000 24 C 7.934560 2.536669 9.768390 0.000000 25 C 2.091530 7.702337 5.217800 8.162965 0.000000 26 C 9.018410 3.022559 11.072188 1.401370 9.328412 27 C 8.100276 3.766763 9.714149 1.400860 7.980591 28 C 10.094733 4.404358 12.174969 2.421965 10.202575 29 C 9.281085 4.948091 10.948984 2.422034 8.982029 30 C 10.212499 5.203010 12.118536 2.791751 10.044360 31 C 11.474846 6.616757 13.395560 4.229693 11.163319 32 H 4.769751 4.230482 4.838646 5.697222 5.924840 33 H 3.245721 3.817288 6.102043 4.692545 3.888683 34 H 2.642745 4.444865 5.188092 5.972079 4.134697 35 H 6.321339 4.870028 5.694110 4.863491 6.510871 36 H 5.984521 5.798457 4.302509 6.375356 6.461748 37 H 6.875139 4.677801 5.930647 5.330815 7.535792 38 H 3.770867 5.622298 5.056984 5.623111 3.251002 39 H 4.680509 7.217184 3.372257 7.354252 4.238039 40 H 4.581418 8.524503 2.163060 9.986850 5.829514 41 H 5.641861 9.388827 2.141541 9.781192 5.300081 42 H 1.081185 6.861982 4.882262 8.273762 3.152447 43 H 7.557576 1.079923 9.796758 2.941683 8.488382 44 H 3.135873 8.551687 5.751252 8.775024 1.080506 45 H 9.163002 2.726935 11.317274 2.161999 9.694915 46 H 7.454904 4.031106 8.803343 2.146696 7.218842 47 H 10.969191 5.068157 13.169612 3.406309 11.139349 48 H 9.610253 5.890339 11.100752 3.406711 9.086195 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805505 6.152556 8.075685 7.531573 8.391765 33 H 5.792727 4.971653 6.892163 6.215971 7.073035 34 H 7.002949 6.439674 8.235330 7.760951 8.568221 35 H 6.183864 4.662490 7.124307 5.845843 6.978325 36 H 7.651081 6.349447 8.708739 7.584988 8.678830 37 H 6.461440 5.534653 7.555074 6.775393 7.690721 38 H 6.962029 5.267238 7.824821 6.357195 7.560730 39 H 8.745057 6.945560 9.631538 8.025168 9.310943 40 H 11.157771 10.230831 12.393539 11.562804 12.578041 41 H 11.162450 9.422363 12.094517 10.502156 11.793644 42 H 9.287851 8.600836 10.443791 9.836335 10.691867 43 H 2.916093 4.304245 4.246767 5.302417 5.276888 44 H 9.947187 8.448656 10.720536 9.341143 10.442388 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398664 3.329166 0.000000 34 H 9.946913 2.562138 1.782539 0.000000 35 H 8.226908 3.061649 4.269608 4.699686 0.000000 36 H 9.963402 2.502391 4.747984 4.521844 1.777480 37 H 9.003323 2.488095 4.909166 4.831488 1.774752 38 H 8.741207 4.038719 2.568015 3.507108 3.450681 39 H 10.467934 4.301058 4.513787 4.670731 3.444613 40 H 13.943081 4.520720 6.127512 4.696262 6.453734 41 H 12.943859 5.785752 6.577199 6.217361 5.484675 42 H 12.000911 4.678424 3.636453 2.534655 6.707183 43 H 6.618952 5.166568 4.632186 5.206706 5.932625 44 H 11.473238 6.864981 4.778306 5.186492 7.124822 45 H 4.587350 6.825795 5.997205 7.006966 6.639282 46 H 4.600700 5.592630 4.468081 5.939797 3.822117 47 H 2.674357 8.951049 7.786861 9.075400 8.139026 48 H 2.673183 8.068005 6.701633 8.300831 6.074233 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801231 0.000000 39 H 3.095565 4.632684 2.389881 0.000000 40 H 4.975493 6.200922 5.988352 4.955792 0.000000 41 H 4.460485 6.230145 4.724754 2.501792 4.297665 42 H 6.205225 6.991482 4.582166 5.346236 4.212525 43 H 6.842708 5.654934 6.600627 8.272143 9.365416 44 H 7.148528 8.296895 3.768048 4.598902 6.604826 45 H 7.950810 6.661151 7.482097 9.248870 11.196746 46 H 5.533376 4.945353 4.345949 5.923672 9.468854 47 H 9.689013 8.460588 8.859087 10.691142 13.301384 48 H 7.840484 7.199133 6.449698 8.003791 11.902855 41 42 43 44 45 41 H 0.000000 42 H 6.127882 0.000000 43 H 10.431208 7.513231 0.000000 44 H 5.502918 4.168881 9.341043 0.000000 45 H 11.600607 9.310691 2.267063 10.392995 0.000000 46 H 8.400486 8.022803 4.774070 7.655291 4.295411 47 H 13.147650 11.271462 4.702735 11.667810 2.461254 48 H 10.446536 10.256003 6.322292 9.330809 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611691819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1395 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000737 -0.000003201 -0.000002004 2 9 0.000000495 -0.000002424 -0.000000151 3 9 -0.000000302 0.000001292 0.000000628 4 8 -0.000000328 0.000001420 0.000000660 5 7 0.000000099 -0.000001141 0.000002979 6 7 0.000000300 -0.000000173 -0.000001522 7 7 -0.000000318 0.000000248 0.000004041 8 7 -0.000000151 -0.000001137 0.000005235 9 7 -0.000000401 0.000002810 -0.000001156 10 6 -0.000000010 0.000000016 0.000000289 11 6 0.000000175 -0.000000416 -0.000001554 12 6 0.000000183 -0.000001363 0.000001481 13 6 -0.000000099 0.000000343 0.000000367 14 6 -0.000000039 0.000001005 -0.000002741 15 6 0.000000164 -0.000001116 -0.000001608 16 6 0.000000170 -0.000000873 0.000000188 17 6 -0.000000456 0.000001922 0.000000636 18 6 0.000000490 -0.000001105 -0.000001643 19 6 0.000000101 -0.000000602 0.000000226 20 6 -0.000000511 0.000002259 0.000000766 21 6 0.000000203 -0.000002073 0.000003938 22 6 0.000000701 -0.000002733 -0.000002083 23 6 -0.000000216 0.000000980 0.000000531 24 6 0.000000075 -0.000000329 -0.000001601 25 6 -0.000000266 0.000000028 0.000005264 26 6 0.000000276 -0.000001144 -0.000002033 27 6 -0.000000199 0.000001296 -0.000000967 28 6 0.000000221 -0.000000321 -0.000001951 29 6 -0.000000313 0.000002113 -0.000000886 30 6 -0.000000046 0.000001321 -0.000001404 31 6 -0.000000637 0.000001985 -0.000001067 32 1 0.000000411 -0.000001428 -0.000001923 33 1 0.000000187 -0.000001445 0.000001595 34 1 0.000000461 -0.000002603 0.000001037 35 1 -0.000000251 0.000002012 -0.000002411 36 1 -0.000000137 0.000001479 -0.000002696 37 1 0.000000115 0.000000661 -0.000004024 38 1 -0.000000425 0.000001546 0.000001886 39 1 -0.000000640 0.000002903 0.000000825 40 1 0.000000323 -0.000001596 0.000000072 41 1 -0.000000768 0.000003484 0.000001005 42 1 0.000000386 -0.000003166 0.000003502 43 1 0.000000880 -0.000003730 -0.000002081 44 1 -0.000000597 0.000001039 0.000006227 45 1 0.000000637 -0.000002382 -0.000002419 46 1 -0.000000341 0.000001951 -0.000000753 47 1 0.000000323 -0.000000984 -0.000002182 48 1 -0.000000665 0.000003374 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000035 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= -1.77D-11 DEPred=-1.02D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.21835922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 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0.00000 2.10963 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 -0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.156516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550582 2.613068 2 9 0 -3.555506 -0.924490 1.740378 3 9 0 -6.938741 -0.986755 -1.491323 4 8 0 -0.783482 0.306923 -1.221748 5 7 0 -2.203931 2.004665 0.784547 6 7 0 1.569241 -1.036897 0.238653 7 7 0 -1.994772 2.742635 -0.325232 8 7 0 -3.829903 3.466266 0.764786 9 7 0 8.696921 0.780210 -1.731234 10 6 0 -1.506683 -0.179449 -0.116631 11 6 0 -0.867549 -1.537796 0.291041 12 6 0 -1.387865 0.834092 1.047017 13 6 0 -2.976268 -0.397501 -0.489791 14 6 0 -0.783500 -2.491119 -0.903668 15 6 0 0.498764 -1.349448 0.899631 16 6 0 -3.934638 -0.764442 0.453136 17 6 0 -3.420282 -0.237474 -1.803045 18 6 0 2.669159 -0.932614 1.066610 19 6 0 -5.270056 -0.968561 0.152863 20 6 0 -4.752037 -0.433269 -2.158128 21 6 0 -3.306789 2.438560 1.412943 22 6 0 2.416284 -1.173669 2.389636 23 6 0 -5.651812 -0.795544 -1.168957 24 6 0 3.973949 -0.574160 0.479412 25 6 0 -2.993623 3.608027 -0.292569 26 6 0 5.158126 -0.666395 1.223088 27 6 0 4.034347 -0.132035 -0.848477 28 6 0 6.375393 -0.316912 0.660536 29 6 0 5.247165 0.218456 -1.422410 30 6 0 6.421048 0.127688 -0.666448 31 6 0 7.681714 0.489119 -1.256164 32 1 0 -1.519438 -1.969357 1.057737 33 1 0 -0.343554 1.144343 1.131946 34 1 0 -1.718977 0.407367 1.993645 35 1 0 -0.125218 -2.073275 -1.666056 36 1 0 -1.773575 -2.651024 -1.336570 37 1 0 -0.383530 -3.455342 -0.583047 38 1 0 -1.026592 1.241765 -1.341648 39 1 0 -2.695070 0.039476 -2.559112 40 1 0 -5.980302 -1.249126 0.920346 41 1 0 -5.093601 -0.310057 -3.178658 42 1 0 -3.674869 1.985496 2.323004 43 1 0 3.095589 -1.143334 3.228598 44 1 0 -3.115160 4.364805 -1.054151 45 1 0 5.135386 -1.024907 2.246367 46 1 0 3.117498 -0.064838 -1.422005 47 1 0 7.289590 -0.391488 1.238422 48 1 0 5.290836 0.562785 -2.449555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531228 4.239656 6.295513 0.000000 5 N 4.975518 3.364567 6.045378 2.987511 0.000000 6 N 2.561245 5.341427 8.682227 3.077974 4.877081 7 N 5.885795 4.488924 6.301662 2.864203 1.349058 8 N 7.045066 4.506197 5.880842 4.817514 2.186425 9 N 9.345236 12.848349 15.737015 9.505873 11.254200 10 C 3.802584 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351365 2.387172 3.818180 12 C 3.569809 2.876113 6.369527 2.406341 1.450895 13 C 4.990133 2.363660 4.129343 2.416668 2.826808 14 C 3.953226 4.138759 6.363602 2.816064 5.007971 15 C 1.744557 4.162277 7.820785 2.981269 4.309046 16 C 5.225260 1.351425 3.585384 3.725968 3.282245 17 C 6.219615 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261029 9.942720 4.323628 5.696856 19 C 6.536647 2.337056 2.342687 4.862691 4.317432 20 C 7.373753 4.107473 2.352159 4.144167 4.593006 21 C 5.820253 3.388094 5.775692 4.225228 1.341433 22 C 1.715280 6.012146 10.129820 5.047053 5.833052 23 C 7.480532 3.588225 1.340398 4.991880 4.852343 24 C 3.981054 7.642347 11.096884 5.128684 6.701466 25 C 7.009136 4.999229 6.173572 4.079876 2.086759 26 C 4.698481 8.732788 12.401808 6.498252 7.843900 27 C 4.972886 8.058289 11.025083 4.852163 6.793259 28 C 6.073749 10.007895 13.503531 7.428435 8.888752 29 C 6.290309 9.423194 12.245554 6.034633 7.973709 30 C 6.755955 10.316565 13.431543 7.228120 8.945316 31 C 8.189651 11.715488 14.696639 8.467226 10.207221 32 H 2.789399 2.388162 6.068942 3.304412 4.041783 33 H 3.266431 3.868707 7.410776 2.536667 2.078904 34 H 3.217487 2.282723 6.429192 3.350222 2.061178 35 H 4.400458 4.968940 6.901822 2.509196 5.191926 36 H 4.818614 3.952696 5.428875 3.121366 5.134178 37 H 3.891806 4.675997 7.063263 3.836997 5.915729 38 H 5.159596 4.537284 6.319985 0.973348 2.547323 39 H 6.418942 4.489454 4.494670 2.348242 3.909379 40 H 6.954114 2.580209 2.608369 5.832392 4.986640 41 H 8.326055 5.190393 2.590282 4.773604 5.423572 42 H 5.677810 2.970138 5.834057 4.872678 2.128585 43 H 2.451421 6.819073 11.090083 6.079146 6.630852 44 H 7.964985 5.998328 6.591668 4.683078 3.127525 45 H 4.424148 8.706188 12.639474 6.988175 8.073463 46 H 4.904783 7.434288 10.098647 3.923768 6.121219 47 H 6.774657 10.869782 14.500043 8.468453 9.801760 48 H 7.116452 9.900772 12.364539 6.202444 8.289148 6 7 8 9 10 6 N 0.000000 7 N 5.225420 0.000000 8 N 7.050251 2.253771 0.000000 9 N 7.614865 10.960852 13.052446 0.000000 10 C 3.212903 2.969902 4.411971 10.375038 0.000000 11 C 2.488290 4.469062 5.834434 10.046982 1.555569 12 C 3.591451 2.427744 3.601604 10.460616 1.547727 13 C 4.647699 3.294066 4.151067 11.797946 1.531821 14 C 2.992499 5.403143 6.895996 10.063044 2.546810 15 C 1.296341 4.946024 6.476623 8.869424 2.534462 16 C 5.514790 4.082710 4.243464 12.911766 2.561604 17 C 5.450041 3.618986 4.525399 12.160076 2.551318 18 C 1.380655 6.098929 7.853601 6.862624 4.405107 19 C 6.840176 4.972829 4.702785 14.201566 3.854647 20 C 6.787302 4.587852 4.959852 13.510338 3.842455 21 C 6.101920 2.198886 1.322851 12.518987 3.526181 22 C 2.315797 6.493485 7.948835 7.761805 4.760201 23 C 7.360925 5.157958 5.022126 14.445944 4.320771 24 C 2.460633 6.875625 8.792417 5.387739 5.527060 25 C 6.532782 1.321996 1.355529 12.113428 4.072705 26 C 3.739851 8.073583 9.903211 4.831538 6.815544 27 C 2.842072 6.699835 8.797546 4.832293 5.589352 28 C 4.878060 8.966172 10.884456 3.509093 7.921490 29 C 4.226367 7.747318 9.885609 3.508811 6.890417 30 C 5.071045 8.819320 10.875501 2.595989 7.952706 31 C 6.474993 9.978946 12.060886 1.158047 9.282895 32 H 3.328711 4.933702 5.913549 10.941320 2.140812 33 H 3.035550 2.721107 4.204850 9.490026 2.159684 34 H 3.997283 3.302533 3.914456 11.068183 2.200610 35 H 2.751942 5.337231 7.093673 9.272366 2.809936 36 H 4.032512 5.492112 6.787152 11.025444 2.769146 37 H 3.215180 6.409173 7.848746 10.085278 3.494352 38 H 3.798420 2.055015 4.152593 9.742254 1.936751 39 H 5.212525 3.575990 4.907039 11.446027 2.725052 40 H 7.583228 5.776683 5.184915 15.052241 4.715167 41 H 7.523282 5.202280 5.604311 13.909070 4.717950 42 H 6.401568 3.226319 2.155170 13.074814 3.916611 43 H 3.358696 7.324087 8.676476 7.724952 5.770662 44 H 7.265903 2.101911 2.150991 12.362566 4.910844 45 H 4.092487 8.464435 10.136179 5.635982 7.100397 46 H 2.469774 5.934655 8.094265 5.651521 4.806265 47 H 5.842815 9.923060 11.779207 3.488884 8.902558 48 H 4.861658 7.895859 10.097033 3.487789 7.224937 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840833 4.494067 17 C 3.548589 3.660851 1.395490 3.583353 4.888749 18 C 3.670975 4.425050 5.880440 4.269870 2.216359 19 C 4.441306 4.372697 2.449608 4.854238 5.829410 20 C 4.723098 4.816307 2.436798 4.643027 6.144931 21 C 4.797913 2.527942 3.431164 6.002951 5.393953 22 C 3.914108 4.506137 6.162236 4.777043 2.434727 23 C 5.056848 5.074200 2.788950 5.161959 6.512714 24 C 4.940059 5.572647 7.019693 5.312341 3.585327 25 C 5.598240 3.473855 4.010419 6.515956 6.180183 26 C 6.159287 6.718069 8.317129 6.569295 4.720259 27 C 5.225251 5.824661 7.024802 5.364697 4.127750 28 C 7.354406 7.857630 9.422490 7.643537 5.971438 29 C 6.588632 7.106384 8.299039 6.631728 5.513394 30 C 7.537523 8.025838 9.413638 7.669415 6.301427 31 C 8.921442 9.363808 10.722220 8.981421 7.721564 32 H 1.095001 2.806555 2.643469 2.158924 2.117174 33 H 2.859294 1.092727 3.455213 4.189733 2.642435 34 H 2.721663 1.089878 2.897593 4.203661 3.033420 35 H 2.160560 4.172268 3.510029 1.090488 2.737887 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449987 2.685906 3.766344 3.750256 39 H 3.735103 3.917188 2.133568 3.577500 4.908420 40 H 5.159419 5.044435 3.426072 5.645912 6.479876 41 H 5.604077 5.735668 3.423559 5.339437 6.999094 42 H 4.942015 2.860816 3.752138 6.229889 5.528748 43 H 4.948869 5.363848 7.158920 5.825760 3.494292 44 H 6.457709 4.456949 4.797641 7.243134 7.037784 45 H 6.334160 6.888187 8.583655 6.863360 4.839142 46 H 4.580909 5.215595 6.173627 4.623126 3.728000 47 H 8.291590 8.765666 10.410312 8.612304 6.866425 48 H 7.060384 7.543518 8.550312 6.972350 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634362 6.767528 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402153 4.185286 6.869986 4.129249 4.805070 22 C 6.652195 7.247105 1.368375 8.007812 8.521453 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910920 7.745814 1.475049 9.258176 9.116979 25 C 4.534321 4.153488 7.384571 5.130859 4.785855 26 C 9.125831 9.106621 2.508050 10.487310 10.473696 27 C 8.099312 7.516237 2.484395 9.395444 8.888558 28 C 10.321823 10.101030 3.778910 11.674711 11.479464 29 C 9.422806 8.687773 3.763815 10.700582 10.047391 30 C 10.454166 9.913474 4.266661 11.770936 11.286168 31 C 11.808164 11.139180 5.704586 13.109483 12.500500 32 H 2.765963 3.846648 4.315004 3.985916 4.811554 33 H 4.123121 4.471001 3.659844 5.449164 5.722601 34 H 2.942016 4.210120 4.680884 4.229873 5.209927 35 H 4.551450 3.774437 4.071500 5.567604 4.933478 36 H 3.381188 2.958795 5.335362 4.156258 3.803240 37 H 4.574384 4.589656 4.290039 5.532069 5.540547 38 H 3.962681 2.851454 4.917947 5.012593 4.165491 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335573 4.693687 7.095110 3.997573 5.204927 43 H 7.567750 8.282186 2.213693 8.914860 9.544959 44 H 5.408570 4.672785 8.125185 5.877521 5.188415 45 H 9.249262 9.498276 2.735438 10.614102 10.840237 46 H 7.330635 6.551150 2.673433 8.581841 7.912471 47 H 11.257845 11.134434 4.655182 12.619674 12.511558 48 H 9.761994 8.771658 4.633878 10.984082 10.096353 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756551 8.826139 0.000000 24 C 7.934552 2.536669 9.768389 0.000000 25 C 2.091530 7.702333 5.217803 8.162947 0.000000 26 C 9.018402 3.022559 11.072187 1.401369 9.328393 27 C 8.100263 3.766763 9.714146 1.400860 7.980568 28 C 10.094722 4.404358 12.174966 2.421965 10.202550 29 C 9.281068 4.948091 10.948979 2.422034 8.982000 30 C 10.212483 5.203010 12.118532 2.791751 10.044330 31 C 11.474827 6.616757 13.395555 4.229693 11.163285 32 H 4.769751 4.230482 4.838649 5.697223 5.924843 33 H 3.245723 3.817285 6.102042 4.692536 3.888682 34 H 2.642746 4.444869 5.188086 5.972077 4.134697 35 H 6.321336 4.870026 5.694115 4.863492 6.510869 36 H 5.984517 5.798457 4.302514 6.375358 6.461748 37 H 6.875137 4.677802 5.930651 5.330821 7.535792 38 H 3.770861 5.622294 5.056987 5.623100 3.250997 39 H 4.680494 7.217185 3.372257 7.354250 4.238032 40 H 4.581414 8.524503 2.163060 9.986848 5.829524 41 H 5.641844 9.388828 2.141541 9.781191 5.300076 42 H 1.081185 6.861990 4.882242 8.273760 3.152447 43 H 7.557580 1.079923 9.796759 2.941683 8.488378 44 H 3.135873 8.551680 5.751260 8.775002 1.080506 45 H 9.162998 2.726935 11.317274 2.161999 9.694899 46 H 7.454891 4.031105 8.803338 2.146696 7.218820 47 H 10.969179 5.068157 13.169610 3.406309 11.139324 48 H 9.610234 5.890339 11.100745 3.406711 9.086163 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805506 6.152555 8.075686 7.531573 8.391765 33 H 5.792717 4.971643 6.892151 6.215959 7.073022 34 H 7.002947 6.439669 8.235326 7.760944 8.568215 35 H 6.183866 4.662492 7.124310 5.845845 6.978327 36 H 7.651084 6.349448 8.708742 7.584990 8.678833 37 H 6.461447 5.534660 7.555083 6.775401 7.690730 38 H 6.962017 5.267224 7.824807 6.357178 7.560714 39 H 8.745055 6.945556 9.631534 8.025162 9.310938 40 H 11.157769 10.230827 12.393536 11.562799 12.578037 41 H 11.162449 9.422360 12.094515 10.502152 11.793641 42 H 9.287850 8.600828 10.443786 9.836324 10.691857 43 H 2.916093 4.304246 4.246767 5.302418 5.276888 44 H 9.947164 8.448629 10.720506 9.341109 10.442353 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398650 3.329165 0.000000 34 H 9.946905 2.562139 1.782539 0.000000 35 H 8.226911 3.061649 4.269608 4.699687 0.000000 36 H 9.963405 2.502392 4.747983 4.521844 1.777480 37 H 9.003333 2.488094 4.909165 4.831489 1.774752 38 H 8.741188 4.038719 2.568015 3.507106 3.450682 39 H 10.467927 4.301060 4.513786 4.670727 3.444620 40 H 13.943076 4.520721 6.127511 4.696258 6.453735 41 H 12.943853 5.785756 6.577198 6.217355 5.484682 42 H 12.000899 4.678423 3.636457 2.534657 6.707179 43 H 6.618952 5.166568 4.632184 5.206711 5.932624 44 H 11.473197 6.864985 4.778305 5.186492 7.124820 45 H 4.587350 6.825797 5.997197 7.006966 6.639283 46 H 4.600700 5.592628 4.468072 5.939792 3.822118 47 H 2.674357 8.951050 7.786848 9.075396 8.139028 48 H 2.673183 8.068004 6.701621 8.300823 6.074235 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801231 0.000000 39 H 3.095570 4.632689 2.389882 0.000000 40 H 4.975494 6.200922 5.988355 4.955792 0.000000 41 H 4.460493 6.230152 4.724756 2.501792 4.297665 42 H 6.205218 6.991479 4.582160 5.346219 4.212512 43 H 6.842708 5.654935 6.600623 8.272144 9.365417 44 H 7.148530 8.296895 3.768044 4.598897 6.604840 45 H 7.950813 6.661158 7.482087 9.248869 11.196746 46 H 5.533376 4.945358 4.345935 5.923668 9.468849 47 H 9.689017 8.460598 8.859072 10.691138 13.301382 48 H 7.840485 7.199141 6.449680 8.003784 11.902849 41 42 43 44 45 41 H 0.000000 42 H 6.127859 0.000000 43 H 10.431209 7.513241 0.000000 44 H 5.502917 4.168881 9.341036 0.000000 45 H 11.600607 9.310693 2.267063 10.392975 0.000000 46 H 8.400483 8.022794 4.774070 7.655265 4.295411 47 H 13.147649 11.271457 4.702735 11.667778 2.461253 48 H 10.446530 10.255989 6.322292 9.330771 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6615806303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1473. 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 3.55D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 494 439. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000779 -0.000003094 -0.000001946 2 9 0.000000480 -0.000002386 -0.000000171 3 9 -0.000000302 0.000001226 0.000000607 4 8 -0.000000334 0.000001471 0.000000696 5 7 0.000000148 -0.000001087 0.000002992 6 7 0.000000047 -0.000000222 -0.000001593 7 7 -0.000000454 0.000000101 0.000004046 8 7 -0.000000132 -0.000001098 0.000005283 9 7 -0.000000417 0.000002675 -0.000001118 10 6 -0.000000056 0.000000003 0.000000290 11 6 0.000000207 -0.000000491 -0.000001581 12 6 0.000000152 -0.000001364 0.000001521 13 6 -0.000000126 0.000000349 0.000000362 14 6 -0.000000052 0.000001028 -0.000002738 15 6 0.000000380 -0.000001066 -0.000001698 16 6 0.000000241 -0.000000881 0.000000120 17 6 -0.000000398 0.000001943 0.000000734 18 6 0.000000276 -0.000001150 -0.000001661 19 6 0.000000135 -0.000000616 0.000000257 20 6 -0.000000482 0.000002250 0.000000737 21 6 0.000000335 -0.000002087 0.000003974 22 6 0.000000662 -0.000002759 -0.000001890 23 6 -0.000000257 0.000000997 0.000000550 24 6 0.000000129 -0.000000289 -0.000001571 25 6 -0.000000316 0.000000080 0.000005217 26 6 0.000000469 -0.000001096 -0.000001941 27 6 -0.000000184 0.000001367 -0.000001176 28 6 0.000000226 -0.000000280 -0.000002090 29 6 -0.000000199 0.000002097 -0.000000844 30 6 -0.000000049 0.000001280 -0.000001351 31 6 -0.000000682 0.000002068 -0.000001088 32 1 0.000000414 -0.000001417 -0.000001945 33 1 0.000000166 -0.000001420 0.000001577 34 1 0.000000491 -0.000002591 0.000001022 35 1 -0.000000262 0.000002012 -0.000002404 36 1 -0.000000141 0.000001474 -0.000002698 37 1 0.000000119 0.000000662 -0.000004029 38 1 -0.000000437 0.000001514 0.000001861 39 1 -0.000000657 0.000002903 0.000000817 40 1 0.000000313 -0.000001610 0.000000064 41 1 -0.000000774 0.000003467 0.000000985 42 1 0.000000426 -0.000003135 0.000003488 43 1 0.000000895 -0.000003753 -0.000002050 44 1 -0.000000622 0.000001027 0.000006219 45 1 0.000000617 -0.000002389 -0.000002404 46 1 -0.000000378 0.000001954 -0.000000743 47 1 0.000000287 -0.000001012 -0.000002185 48 1 -0.000000682 0.000003345 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001708 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 0.000000073 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=-2.16D-12 R= 4.43D+00 Trust test= 4.43D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.03036978D-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= 1.59817045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.02108 D103 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000192 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.626134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550533 2.613069 2 9 0 -3.555512 -0.924471 1.740372 3 9 0 -6.938725 -0.986813 -1.491350 4 8 0 -0.783487 0.306959 -1.221743 5 7 0 -2.203965 2.004673 0.784563 6 7 0 1.569248 -1.036874 0.238650 7 7 0 -1.994843 2.742638 -0.325226 8 7 0 -3.829946 3.466266 0.764841 9 7 0 8.696957 0.780115 -1.731243 10 6 0 -1.506687 -0.179425 -0.116631 11 6 0 -0.867542 -1.537769 0.291037 12 6 0 -1.387878 0.834111 1.047021 13 6 0 -2.976268 -0.397493 -0.489797 14 6 0 -0.783487 -2.491088 -0.903675 15 6 0 0.498768 -1.349414 0.899629 16 6 0 -3.934639 -0.764438 0.453127 17 6 0 -3.420276 -0.237484 -1.803056 18 6 0 2.669165 -0.932590 1.066609 19 6 0 -5.270052 -0.968578 0.152847 20 6 0 -4.752025 -0.433301 -2.158146 21 6 0 -3.306806 2.438566 1.412989 22 6 0 2.416285 -1.173630 2.389637 23 6 0 -5.651802 -0.795580 -1.168977 24 6 0 3.973961 -0.574155 0.479410 25 6 0 -2.993698 3.608025 -0.292539 26 6 0 5.158136 -0.666412 1.223085 27 6 0 4.034365 -0.132032 -0.848479 28 6 0 6.375410 -0.316953 0.660531 29 6 0 5.247190 0.218437 -1.422414 30 6 0 6.421071 0.127645 -0.666452 31 6 0 7.681743 0.489048 -1.256171 32 1 0 -1.519430 -1.969336 1.057731 33 1 0 -0.343572 1.144378 1.131944 34 1 0 -1.718977 0.407379 1.993650 35 1 0 -0.125211 -2.073235 -1.666064 36 1 0 -1.773561 -2.651002 -1.336575 37 1 0 -0.383505 -3.455308 -0.583058 38 1 0 -1.026620 1.241794 -1.341649 39 1 0 -2.695062 0.039468 -2.559121 40 1 0 -5.980299 -1.249148 0.920327 41 1 0 -5.093584 -0.310104 -3.178680 42 1 0 -3.674857 1.985506 2.323064 43 1 0 3.095590 -1.143292 3.228600 44 1 0 -3.115262 4.364797 -1.054123 45 1 0 5.135391 -1.024925 2.246363 46 1 0 3.117517 -0.064819 -1.422006 47 1 0 7.289606 -0.391547 1.238416 48 1 0 5.290866 0.562763 -2.449559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445129 0.000000 3 F 8.740838 4.679108 0.000000 4 O 4.531221 4.239654 6.295513 0.000000 5 N 4.975503 3.364541 6.045389 2.987517 0.000000 6 N 2.561245 5.341438 8.682224 3.077986 4.877106 7 N 5.885792 4.488883 6.301636 2.864203 1.349057 8 N 7.045043 4.506167 5.880886 4.817535 2.186425 9 N 9.345235 12.848374 15.737031 9.505908 11.254285 10 C 3.802578 2.863781 5.661163 1.407430 2.463460 11 C 2.834448 3.114785 6.351355 2.387172 3.818179 12 C 3.569796 2.876106 6.369537 2.406340 1.450895 13 C 4.990127 2.363659 4.129343 2.416668 2.826809 14 C 3.953232 4.138768 6.363581 2.816067 5.007972 15 C 1.744558 4.162285 7.820778 2.981270 4.309050 16 C 5.225257 1.351425 3.585384 3.725968 3.282234 17 C 6.219606 3.611941 3.610837 2.754450 3.633518 18 C 2.535012 6.261040 9.942718 4.323638 5.696882 19 C 6.536643 2.337056 2.342688 4.862691 4.317428 20 C 7.373743 4.107473 2.352159 4.144168 4.593024 21 C 5.820226 3.388076 5.775747 4.225246 1.341433 22 C 1.715279 6.012153 10.129816 5.047054 5.833060 23 C 7.480524 3.588225 1.340398 4.991880 4.852352 24 C 3.981054 7.642362 11.096887 5.128703 6.701510 25 C 7.009125 4.999188 6.173567 4.079888 2.086759 26 C 4.698480 8.732803 12.401809 6.498271 7.843949 27 C 4.972887 8.058309 11.025091 4.852189 6.793312 28 C 6.073748 10.007914 13.503536 7.428461 8.888813 29 C 6.290310 9.423216 12.245566 6.034664 7.973775 30 C 6.755954 10.316586 13.431553 7.228150 8.945385 31 C 8.189650 11.715512 14.696652 8.467259 10.207299 32 H 2.789400 2.388173 6.068931 3.304411 4.041777 33 H 3.266426 3.868705 7.410782 2.536660 2.078904 34 H 3.217463 2.282725 6.429212 3.350221 2.061178 35 H 4.400466 4.968946 6.901797 2.509197 5.191929 36 H 4.818617 3.952703 5.428849 3.121373 5.134179 37 H 3.891815 4.676012 7.063241 3.836998 5.915729 38 H 5.159596 4.537274 6.319975 0.973348 2.547333 39 H 6.418931 4.489453 4.494670 2.348244 3.909403 40 H 6.954112 2.580210 2.608369 5.832391 4.986631 41 H 8.326044 5.190393 2.590282 4.773605 5.423596 42 H 5.677773 2.970141 5.834147 4.872699 2.128585 43 H 2.451421 6.819081 11.090081 6.079146 6.630858 44 H 7.964979 5.998281 6.591644 4.683089 3.127525 45 H 4.424146 8.706199 12.639471 6.988190 8.073504 46 H 4.904785 7.434309 10.098657 3.923793 6.121267 47 H 6.774656 10.869800 14.500047 8.468478 9.801823 48 H 7.116453 9.900797 12.364556 6.202478 8.289219 6 7 8 9 10 6 N 0.000000 7 N 5.225458 0.000000 8 N 7.050279 2.253771 0.000000 9 N 7.614865 10.960975 13.052553 0.000000 10 C 3.212914 2.969892 4.411982 10.375068 0.000000 11 C 2.488290 4.469057 5.834440 10.046982 1.555569 12 C 3.591468 2.427744 3.601604 10.460668 1.547727 13 C 4.647705 3.294040 4.151086 11.797972 1.531821 14 C 2.992492 5.403136 6.896008 10.063024 2.546810 15 C 1.296341 4.946034 6.476627 8.869424 2.534464 16 C 5.514797 4.082673 4.243463 12.911790 2.561604 17 C 5.450040 3.618973 4.525448 12.160099 2.551318 18 C 1.380655 6.098973 7.853625 6.862624 4.405116 19 C 6.840179 4.972793 4.702796 14.201587 3.854647 20 C 6.787298 4.587835 4.959909 13.510357 3.842455 21 C 6.101939 2.198886 1.322852 12.519065 3.526195 22 C 2.315797 6.493511 7.948836 7.761804 4.760202 23 C 7.360924 5.157931 5.022165 14.445963 4.320771 24 C 2.460634 6.875694 8.792464 5.387739 5.527076 25 C 6.532819 1.321996 1.355529 12.113561 4.072705 26 C 3.739850 8.073661 9.903263 4.831537 6.815560 27 C 2.842075 6.699915 8.797609 4.832293 5.589374 28 C 4.878059 8.966267 10.884526 3.509091 7.921511 29 C 4.226369 7.747416 9.885690 3.508811 6.890443 30 C 5.071045 8.819423 10.875584 2.595988 7.952731 31 C 6.474993 9.979061 12.060983 1.158047 9.282923 32 H 3.328710 4.933689 5.913546 10.941317 2.140810 33 H 3.035575 2.721116 4.204845 9.490084 2.159683 34 H 3.997288 3.302533 3.914454 11.068218 2.200612 35 H 2.751940 5.337228 7.093689 9.272352 2.809934 36 H 4.032507 5.492099 6.787167 11.025429 2.769148 37 H 3.215163 6.409167 7.848755 10.085234 3.494352 38 H 3.798447 2.055020 4.152615 9.742324 1.936749 39 H 5.212521 3.575992 4.907099 11.446050 2.725052 40 H 7.583232 5.776644 5.184913 15.052262 4.715167 41 H 7.523275 5.202271 5.604383 13.909087 4.717950 42 H 6.401578 3.226319 2.155171 13.074868 3.916631 43 H 3.358697 7.324113 8.676472 7.724950 5.770663 44 H 7.265944 2.101911 2.150991 12.362725 4.910841 45 H 4.092485 8.464505 10.136220 5.635980 7.100409 46 H 2.469779 5.934725 8.094324 5.651522 4.806287 47 H 5.842814 9.923159 11.779279 3.488882 8.902579 48 H 4.861661 7.895961 10.097123 3.487790 7.224965 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521241 2.530146 0.000000 14 C 1.530758 3.902238 3.059857 0.000000 15 C 1.507537 2.889454 3.861675 2.489880 0.000000 16 C 3.167237 3.064973 1.393638 3.840832 4.494069 17 C 3.548579 3.660860 1.395490 3.583333 4.888742 18 C 3.670975 4.425067 5.880446 4.269865 2.216359 19 C 4.441303 4.372701 2.449607 4.854230 5.829409 20 C 4.723087 4.816317 2.436797 4.643003 6.144923 21 C 4.797920 2.527942 3.431193 6.002964 5.393953 22 C 3.914108 4.506141 6.162236 4.777043 2.434727 23 C 5.056839 5.074208 2.788950 5.161940 6.512709 24 C 4.940060 5.572676 7.019705 5.312331 3.585328 25 C 5.598240 3.473855 4.010410 6.515957 6.180193 26 C 6.159284 6.718101 8.317140 6.569280 4.720257 27 C 5.225255 5.824695 7.024820 5.364689 4.127753 28 C 7.354405 7.857669 9.422506 7.643520 5.971437 29 C 6.588636 7.106426 8.299060 6.631717 5.513397 30 C 7.537524 8.025881 9.413658 7.669399 6.301427 31 C 8.921442 9.363856 10.722243 8.981402 7.721564 32 H 1.095001 2.806553 2.643466 2.158924 2.117173 33 H 2.859298 1.092727 3.455213 4.189736 2.642444 34 H 2.721660 1.089878 2.897604 4.203659 3.033413 35 H 2.160560 4.172268 3.510020 1.090488 2.737890 36 H 2.170087 4.239847 2.691067 1.092347 3.443576 37 H 2.162241 4.697344 4.010156 1.092017 2.722417 38 H 3.227528 2.449992 2.685897 3.766343 3.750266 39 H 3.735091 3.917199 2.133568 3.577476 4.908411 40 H 5.159418 5.044437 3.426072 5.645907 6.479876 41 H 5.604063 5.735681 3.423559 5.339408 6.999083 42 H 4.942025 2.860815 3.752185 6.229909 5.528744 43 H 4.948869 5.363851 7.158921 5.825761 3.494292 44 H 6.457708 4.456950 4.797623 7.243133 7.037796 45 H 6.334155 6.888213 8.583662 6.863344 4.839138 46 H 4.580916 5.215626 6.173645 4.623124 3.728005 47 H 8.291587 8.765706 10.410328 8.612285 6.866423 48 H 7.060389 7.543562 8.550337 6.972340 6.151234 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634369 6.767528 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402168 4.185339 6.870000 4.129277 4.805131 22 C 6.652198 7.247102 1.368375 8.007813 8.521448 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910932 7.745820 1.475049 9.258185 9.116982 25 C 4.534294 4.153501 7.384611 5.130834 4.785867 26 C 9.125843 9.106627 2.508050 10.487318 10.473699 27 C 8.099329 7.516249 2.484396 9.395459 8.888568 28 C 10.321839 10.101041 3.778909 11.674722 11.479472 29 C 9.422827 8.687791 3.763815 10.700599 10.047405 30 C 10.454185 9.913490 4.266661 11.770952 11.286181 31 C 11.808186 11.139199 5.704586 13.109501 12.500515 32 H 2.765964 3.846638 4.315003 3.985913 4.811542 33 H 4.123121 4.471003 3.659870 5.449167 5.722606 34 H 2.942027 4.210135 4.680888 4.229888 5.209945 35 H 4.551445 3.774414 4.071500 5.567593 4.933450 36 H 3.381185 2.958774 5.335359 4.156246 3.803213 37 H 4.574386 4.589636 4.290024 5.532063 5.540523 38 H 3.962671 2.851446 4.917975 5.012583 4.165483 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153590 3.872209 8.656491 1.082680 3.413394 41 H 3.839217 2.167389 8.869625 3.400558 1.083203 42 H 3.335617 4.693757 7.095109 3.997637 5.205012 43 H 7.567754 8.282183 2.213693 8.914861 9.544955 44 H 5.408533 4.672785 8.125233 5.877482 5.188410 45 H 9.249269 9.498278 2.735437 10.614105 10.840236 46 H 7.330654 6.551163 2.673434 8.581856 7.912482 47 H 11.257859 11.134444 4.655182 12.619685 12.511564 48 H 9.762017 8.771679 4.633879 10.984103 10.096372 21 22 23 24 25 21 C 0.000000 22 C 6.837805 0.000000 23 C 4.756601 8.826136 0.000000 24 C 7.934584 2.536669 9.768394 0.000000 25 C 2.091530 7.702350 5.217796 8.163014 0.000000 26 C 9.018437 3.022558 11.072191 1.401370 9.328468 27 C 8.100309 3.766762 9.714157 1.400860 7.980649 28 C 10.094770 4.404358 12.174974 2.421965 10.202645 29 C 9.281128 4.948090 10.948994 2.422034 8.982101 30 C 10.212543 5.203009 12.118545 2.791751 10.044437 31 C 11.474897 6.616756 13.395570 4.229692 11.163407 32 H 4.769751 4.230482 4.838639 5.697221 5.924833 33 H 3.245715 3.817298 6.102047 4.692574 3.888685 34 H 2.642743 4.444861 5.188105 5.972091 4.134696 35 H 6.321350 4.870031 5.694094 4.863488 6.510875 36 H 5.984535 5.798456 4.302492 6.375351 6.461747 37 H 6.875147 4.677798 5.930633 5.330796 7.535793 38 H 3.770882 5.622309 5.056977 5.623143 3.251012 39 H 4.680551 7.217180 3.372257 7.354255 4.238062 40 H 4.581432 8.524506 2.163060 9.986857 5.829491 41 H 5.641914 9.388821 2.141541 9.781192 5.300101 42 H 1.081185 6.861967 4.882325 8.273774 3.152447 43 H 7.557568 1.079923 9.796757 2.941683 8.488395 44 H 3.135873 8.551706 5.751236 8.775081 1.080506 45 H 9.163022 2.726935 11.317273 2.161999 9.694964 46 H 7.454935 4.031105 8.803351 2.146696 7.218893 47 H 10.969228 5.068157 13.169617 3.406308 11.139422 48 H 9.610301 5.890339 11.100764 3.406711 9.086273 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721611 3.722274 2.455584 2.455182 1.437941 32 H 6.805501 6.152557 8.075681 7.531574 8.391763 33 H 5.792760 4.971683 6.892201 6.216006 7.073074 34 H 7.002963 6.439689 8.235348 7.760971 8.568242 35 H 6.183858 4.662488 7.124300 5.845838 6.978317 36 H 7.651071 6.349445 8.708728 7.584984 8.678821 37 H 6.461415 5.534635 7.555046 6.775370 7.690693 38 H 6.962063 5.267274 7.824861 6.357237 7.560775 39 H 8.745060 6.945567 9.631545 8.025179 9.310953 40 H 11.157777 10.230842 12.393548 11.562817 12.578052 41 H 11.162449 9.422367 12.094520 10.502163 11.793650 42 H 9.287863 8.600858 10.443811 9.836364 10.691895 43 H 2.916093 4.304244 4.246767 5.302416 5.276887 44 H 9.947254 8.448723 10.720619 9.341228 10.442480 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800989 0.000000 33 H 8.398705 3.329169 0.000000 34 H 9.946937 2.562135 1.782539 0.000000 35 H 8.226898 3.061649 4.269609 4.699685 0.000000 36 H 9.963391 2.502390 4.747986 4.521844 1.777480 37 H 9.003292 2.488097 4.909169 4.831486 1.774751 38 H 8.741254 4.038718 2.568016 3.507111 3.450681 39 H 10.467946 4.301049 4.513789 4.670741 3.444590 40 H 13.943094 4.520719 6.127515 4.696272 6.453727 41 H 12.943867 5.785741 6.577204 6.217375 5.484648 42 H 12.000945 4.678430 3.636443 2.534653 6.707197 43 H 6.618951 5.166568 4.632196 5.206701 5.932629 44 H 11.473342 6.864973 4.778310 5.186491 7.124825 45 H 4.587349 6.825789 5.997236 7.006976 6.639275 46 H 4.600699 5.592634 4.468104 5.939810 3.822118 47 H 2.674357 8.951043 7.786900 9.075419 8.139016 48 H 2.673182 8.068007 6.701667 8.300852 6.074228 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801231 0.000000 39 H 3.095548 4.632665 2.389879 0.000000 40 H 4.975485 6.200920 5.988344 4.955792 0.000000 41 H 4.460461 6.230121 4.724750 2.501792 4.297665 42 H 6.205247 6.991494 4.582182 5.346287 4.212566 43 H 6.842707 5.654931 6.600638 8.272139 9.365420 44 H 7.148523 8.296893 3.768056 4.598919 6.604791 45 H 7.950798 6.661126 7.482127 9.248871 11.196750 46 H 5.533379 4.945342 4.345982 5.923680 9.468866 47 H 9.688999 8.460557 8.859128 10.691148 13.301392 48 H 7.840481 7.199112 6.449742 8.003805 11.902870 41 42 43 44 45 41 H 0.000000 42 H 6.127951 0.000000 43 H 10.431203 7.513210 0.000000 44 H 5.502926 4.168881 9.341062 0.000000 45 H 11.600603 9.310695 2.267066 10.393055 0.000000 46 H 8.400491 8.022825 4.774068 7.655349 4.295411 47 H 13.147652 11.271481 4.702736 11.667897 2.461253 48 H 10.446546 10.256038 6.322290 9.330900 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617383 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6598900653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000736 -0.000003193 -0.000002011 2 9 0.000000516 -0.000002465 -0.000000147 3 9 -0.000000304 0.000001349 0.000000650 4 8 -0.000000279 0.000001321 0.000000633 5 7 0.000000046 -0.000001260 0.000003099 6 7 0.000000333 -0.000000154 -0.000001541 7 7 -0.000000169 0.000000415 0.000003976 8 7 0.000000022 -0.000001271 0.000005217 9 7 -0.000000524 0.000002823 -0.000001127 10 6 -0.000000011 0.000000101 0.000000279 11 6 0.000000157 -0.000000321 -0.000001449 12 6 0.000000217 -0.000001441 0.000001335 13 6 -0.000000125 0.000000389 0.000000396 14 6 0.000000011 0.000000989 -0.000002744 15 6 0.000000170 -0.000001219 -0.000001664 16 6 0.000000088 -0.000000787 0.000000252 17 6 -0.000000495 0.000001891 0.000000539 18 6 0.000000509 -0.000001039 -0.000001688 19 6 0.000000086 -0.000000619 0.000000185 20 6 -0.000000536 0.000002270 0.000000804 21 6 -0.000000099 -0.000002024 0.000003904 22 6 0.000000729 -0.000002828 -0.000002054 23 6 -0.000000178 0.000000907 0.000000538 24 6 0.000000072 -0.000000315 -0.000001670 25 6 -0.000000406 0.000000051 0.000005278 26 6 0.000000132 -0.000001184 -0.000002045 27 6 -0.000000262 0.000001207 -0.000000802 28 6 0.000000166 -0.000000439 -0.000001551 29 6 -0.000000661 0.000002087 -0.000001063 30 6 -0.000000202 0.000001292 -0.000001377 31 6 0.000000005 0.000002133 -0.000001317 32 1 0.000000404 -0.000001463 -0.000001885 33 1 0.000000281 -0.000001497 0.000001628 34 1 0.000000431 -0.000002587 0.000001012 35 1 -0.000000245 0.000002007 -0.000002405 36 1 -0.000000106 0.000001477 -0.000002680 37 1 0.000000113 0.000000674 -0.000004017 38 1 -0.000000429 0.000001577 0.000001918 39 1 -0.000000613 0.000002933 0.000000859 40 1 0.000000329 -0.000001585 0.000000076 41 1 -0.000000763 0.000003504 0.000001017 42 1 0.000000413 -0.000003138 0.000003454 43 1 0.000000850 -0.000003684 -0.000002085 44 1 -0.000000558 0.000001035 0.000006245 45 1 0.000000669 -0.000002327 -0.000002463 46 1 -0.000000298 0.000001945 -0.000000766 47 1 0.000000399 -0.000000937 -0.000002179 48 1 -0.000000624 0.000003399 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001711 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 0.000000091 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= 4.46D-11 DEPred=-2.63D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.40912006D-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= 1.59817049D-03 Quartic linear search produced a step of -0.83467. Iteration 1 RMS(Cart)= 0.00003447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 0.00000 -0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 0.00000 -0.00000 1.92839 A15 1.94104 0.00000 -0.00000 0.00000 -0.00000 1.94104 A16 1.94882 -0.00000 -0.00000 0.00000 -0.00000 1.94882 A17 1.85776 0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 -0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 0.00000 0.00000 -0.00000 0.00000 1.89916 A35 1.89555 0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11382 0.00000 -0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 -0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 -0.00000 -0.00000 0.00000 0.00000 2.06345 A44 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 -0.00000 -0.00000 0.00000 0.00000 2.11465 A50 2.12639 0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 -0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 -0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92504 A55 2.13964 0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 -0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 -0.00000 0.00000 0.00000 1.92125 A58 2.10963 -0.00000 -0.00000 -0.00000 -0.00000 2.10963 A59 2.25226 -0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08540 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A65 2.07988 0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 -0.00000 -0.00000 0.00000 0.00000 2.12475 A68 2.15754 0.00000 0.00000 -0.00000 0.00000 2.15754 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 -0.00000 -0.00000 0.00000 -0.00000 2.10050 A75 2.08683 -0.00000 -0.00000 0.00000 -0.00000 2.08683 A76 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A77 2.09384 -0.00000 -0.00000 0.00000 -0.00000 2.09384 A78 2.08717 -0.00000 -0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 -0.00000 -0.00000 0.00000 -0.00000 2.09285 A81 2.10049 -0.00000 -0.00000 0.00000 -0.00000 2.10049 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 0.00000 -0.00000 0.00000 0.00000 2.09169 A84 3.14173 0.00000 0.00000 -0.00000 0.00000 3.14173 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 -3.13838 0.00000 0.00000 -0.00000 0.00000 -3.13837 D3 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12661 -0.00000 -0.00000 0.00001 0.00000 3.12661 D5 -2.90020 0.00000 0.00002 0.00001 0.00002 -2.90018 D6 -0.82133 0.00000 0.00002 0.00001 0.00002 -0.82131 D7 1.30075 -0.00000 0.00001 0.00001 0.00002 1.30077 D8 3.02896 0.00000 -0.00001 -0.00001 -0.00002 3.02894 D9 0.01402 -0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01986 -0.00000 -0.00002 -0.00001 -0.00003 -1.01989 D11 1.05749 -0.00000 -0.00002 -0.00001 -0.00003 1.05747 D12 3.12684 -0.00000 -0.00002 -0.00001 -0.00003 3.12682 D13 1.96650 -0.00000 -0.00003 -0.00002 -0.00005 1.96645 D14 -2.23933 -0.00000 -0.00003 -0.00003 -0.00005 -2.23938 D15 -0.16998 -0.00000 -0.00003 -0.00003 -0.00005 -0.17003 D16 -0.01983 0.00000 -0.00000 -0.00000 -0.00000 -0.01984 D17 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D18 -3.01907 0.00000 0.00001 0.00001 0.00002 -3.01905 D19 0.12971 0.00000 0.00001 0.00002 0.00003 0.12973 D20 -0.00439 -0.00000 -0.00000 0.00000 0.00000 -0.00439 D21 3.14033 -0.00000 -0.00001 0.00000 -0.00000 3.14033 D22 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 D23 -3.13489 0.00000 0.00001 -0.00001 -0.00000 -3.13489 D24 -0.00406 0.00000 -0.00000 0.00000 0.00000 -0.00406 D25 3.13231 -0.00000 -0.00000 -0.00000 -0.00000 3.13231 D26 0.01600 -0.00000 0.00000 0.00001 0.00001 0.01601 D27 -3.13318 0.00000 -0.00000 -0.00000 -0.00000 -3.13318 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 -0.92888 0.00000 0.00000 0.00000 0.00001 -0.92887 D31 1.22447 -0.00000 0.00000 0.00000 0.00001 1.22447 D32 -3.00921 -0.00000 0.00000 0.00000 0.00001 -3.00920 D33 -2.99496 -0.00000 0.00000 0.00000 0.00001 -2.99496 D34 -0.84161 -0.00000 0.00000 0.00000 0.00001 -0.84161 D35 1.20789 -0.00000 0.00000 0.00000 0.00001 1.20790 D36 1.16506 0.00000 0.00000 0.00000 0.00001 1.16507 D37 -2.96478 0.00000 0.00000 0.00000 0.00001 -2.96477 D38 -0.91527 0.00000 0.00000 0.00000 0.00001 -0.91526 D39 1.29054 0.00000 -0.00001 0.00000 -0.00001 1.29053 D40 -0.78988 -0.00000 -0.00001 0.00000 -0.00001 -0.78989 D41 -2.90116 -0.00000 -0.00001 0.00000 -0.00001 -2.90117 D42 -2.94489 -0.00000 -0.00001 0.00000 -0.00001 -2.94490 D43 1.25787 -0.00000 -0.00001 0.00000 -0.00001 1.25786 D44 -0.85341 -0.00000 -0.00001 0.00000 -0.00001 -0.85341 D45 -0.83209 0.00000 -0.00001 -0.00000 -0.00001 -0.83210 D46 -2.91252 -0.00000 -0.00001 0.00000 -0.00001 -2.91252 D47 1.25939 -0.00000 -0.00001 0.00000 -0.00001 1.25938 D48 -3.04267 0.00000 -0.00001 -0.00000 -0.00001 -3.04268 D49 0.10016 -0.00000 -0.00001 -0.00000 -0.00002 0.10015 D50 1.18219 -0.00000 -0.00001 -0.00000 -0.00001 1.18218 D51 -1.95816 -0.00000 -0.00001 -0.00000 -0.00002 -1.95818 D52 -0.93662 0.00000 -0.00001 -0.00000 -0.00001 -0.93663 D53 2.20621 -0.00000 -0.00001 -0.00000 -0.00002 2.20620 D54 1.10609 -0.00000 0.00000 0.00001 0.00001 1.10610 D55 -0.99505 -0.00000 0.00000 0.00001 0.00001 -0.99504 D56 -3.08737 -0.00000 0.00000 0.00001 0.00001 -3.08736 D57 -1.06305 0.00000 0.00001 0.00000 0.00001 -1.06304 D58 3.11899 0.00000 0.00001 0.00000 0.00001 3.11899 D59 1.02667 0.00000 0.00001 0.00000 0.00001 1.02668 D60 -3.12888 0.00000 0.00000 0.00000 0.00001 -3.12887 D61 1.05315 0.00000 0.00000 0.00000 0.00001 1.05316 D62 -1.03916 0.00000 0.00001 0.00000 0.00001 -1.03915 D63 1.86191 -0.00000 0.00001 -0.00000 0.00001 1.86192 D64 -1.28303 0.00000 0.00002 -0.00000 0.00002 -1.28301 D65 -2.25663 -0.00000 0.00001 -0.00000 0.00001 -2.25662 D66 0.88162 0.00000 0.00002 -0.00000 0.00002 0.88163 D67 -0.17298 -0.00000 0.00001 -0.00000 0.00001 -0.17297 D68 2.96527 0.00000 0.00002 -0.00000 0.00002 2.96528 D69 0.00761 -0.00000 -0.00000 0.00000 -0.00000 0.00761 D70 3.14044 -0.00000 -0.00001 0.00000 -0.00000 3.14044 D71 -3.13517 -0.00000 0.00000 0.00000 0.00000 -3.13517 D72 -0.00234 -0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14046 0.00000 0.00001 -0.00000 0.00000 3.14047 D74 0.00766 0.00000 0.00000 -0.00000 0.00000 0.00766 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 -0.00000 -0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 -0.00000 -0.00000 -0.00000 -0.00000 3.13595 D78 -0.00401 0.00000 -0.00000 -0.00000 -0.00000 -0.00401 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 0.00000 0.00000 -0.00000 0.00000 -3.13697 D81 0.00140 -0.00000 -0.00000 0.00000 0.00000 0.00140 D82 -3.13967 -0.00000 -0.00000 0.00000 0.00000 -3.13967 D83 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D84 -0.00701 0.00000 0.00000 -0.00000 0.00000 -0.00701 D85 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 0.00000 0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D88 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00710 D89 -2.95709 -0.00000 -0.00002 -0.00003 -0.00005 -2.95714 D90 0.18456 -0.00000 -0.00001 -0.00003 -0.00005 0.18452 D91 0.19265 -0.00000 -0.00001 -0.00004 -0.00005 0.19260 D92 -2.94888 -0.00000 -0.00001 -0.00004 -0.00005 -2.94892 D93 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 D94 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00069 D99 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 0.00000 0.00000 -0.00001 -0.00000 0.02107 D103 0.00804 0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 -0.00000 -0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 -0.00000 -0.00000 0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 -0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 -0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 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 0.000184 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.769815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550575 2.613062 2 9 0 -3.555499 -0.924497 1.740376 3 9 0 -6.938740 -0.986771 -1.491319 4 8 0 -0.783488 0.306941 -1.221749 5 7 0 -2.203937 2.004669 0.784559 6 7 0 1.569243 -1.036883 0.238649 7 7 0 -1.994785 2.742646 -0.325217 8 7 0 -3.829928 3.466250 0.764797 9 7 0 8.696940 0.780165 -1.731233 10 6 0 -1.506685 -0.179438 -0.116633 11 6 0 -0.867546 -1.537786 0.291032 12 6 0 -1.387865 0.834098 1.047019 13 6 0 -2.976270 -0.397495 -0.489791 14 6 0 -0.783493 -2.491102 -0.903683 15 6 0 0.498765 -1.349437 0.899624 16 6 0 -3.934635 -0.764446 0.453135 17 6 0 -3.420288 -0.237462 -1.803043 18 6 0 2.669161 -0.932604 1.066608 19 6 0 -5.270053 -0.968573 0.152864 20 6 0 -4.752041 -0.433264 -2.158125 21 6 0 -3.306805 2.438547 1.412951 22 6 0 2.416283 -1.173665 2.389632 23 6 0 -5.651813 -0.795552 -1.168954 24 6 0 3.973954 -0.574156 0.479412 25 6 0 -2.993648 3.608025 -0.292555 26 6 0 5.158125 -0.666365 1.223101 27 6 0 4.034360 -0.132067 -0.848488 28 6 0 6.375395 -0.316893 0.660548 29 6 0 5.247182 0.218414 -1.422422 30 6 0 6.421058 0.127670 -0.666448 31 6 0 7.681728 0.489086 -1.256164 32 1 0 -1.519435 -1.969352 1.057725 33 1 0 -0.343556 1.144353 1.131942 34 1 0 -1.718969 0.407369 1.993648 35 1 0 -0.125209 -2.073253 -1.666066 36 1 0 -1.773567 -2.651004 -1.336589 37 1 0 -0.383524 -3.455327 -0.583066 38 1 0 -1.026598 1.241783 -1.341644 39 1 0 -2.695079 0.039497 -2.559111 40 1 0 -5.980296 -1.249148 0.920346 41 1 0 -5.093609 -0.310049 -3.178654 42 1 0 -3.674881 1.985475 2.323009 43 1 0 3.095587 -1.143339 3.228596 44 1 0 -3.115191 4.364805 -1.054135 45 1 0 5.135379 -1.024847 2.246389 46 1 0 3.117515 -0.064890 -1.422025 47 1 0 7.289588 -0.391450 1.238443 48 1 0 5.290860 0.562713 -2.449576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445115 0.000000 3 F 8.740837 4.679108 0.000000 4 O 4.531230 4.239655 6.295513 0.000000 5 N 4.975513 3.364569 6.045386 2.987512 0.000000 6 N 2.561245 5.341423 8.682227 3.077981 4.877084 7 N 5.885793 4.488925 6.301670 2.864205 1.349058 8 N 7.045061 4.506188 5.880830 4.817510 2.186425 9 N 9.345236 12.848354 15.737029 9.505894 11.254232 10 C 3.802583 2.863780 5.661163 1.407430 2.463460 11 C 2.834448 3.114774 6.351361 2.387172 3.818180 12 C 3.569805 2.876115 6.369531 2.406340 1.450895 13 C 4.990129 2.363659 4.129343 2.416668 2.826810 14 C 3.953227 4.138758 6.363598 2.816063 5.007971 15 C 1.744558 4.162271 7.820781 2.981272 4.309045 16 C 5.225252 1.351425 3.585384 3.725968 3.282249 17 C 6.219613 3.611941 3.610837 2.754449 3.633503 18 C 2.535012 6.261024 9.942720 4.323636 5.696860 19 C 6.536638 2.337056 2.342687 4.862691 4.317438 20 C 7.373749 4.107473 2.352159 4.144167 4.593010 21 C 5.820246 3.388085 5.775685 4.225224 1.341433 22 C 1.715279 6.012137 10.129815 5.047059 5.833053 23 C 7.480524 3.588225 1.340397 4.991880 4.852349 24 C 3.981054 7.642345 11.096887 5.128697 6.701477 25 C 7.009133 4.999224 6.173567 4.079872 2.086759 26 C 4.698480 8.732780 12.401809 6.498259 7.843896 27 C 4.972888 8.058296 11.025093 4.852186 6.793294 28 C 6.073749 10.007891 13.503535 7.428446 8.888756 29 C 6.290311 9.423202 12.245567 6.034657 7.973748 30 C 6.755956 10.316567 13.431552 7.228138 8.945339 31 C 8.189651 11.715492 14.696650 8.467245 10.207249 32 H 2.789399 2.388157 6.068933 3.304411 4.041783 33 H 3.266432 3.868710 7.410778 2.536663 2.078903 34 H 3.217476 2.282730 6.429201 3.350222 2.061178 35 H 4.400457 4.968941 6.901824 2.509198 5.191929 36 H 4.818616 3.952698 5.428870 3.121359 5.134178 37 H 3.891809 4.675992 7.063253 3.836997 5.915730 38 H 5.159596 4.537285 6.319990 0.973348 2.547324 39 H 6.418943 4.489454 4.494670 2.348243 3.909380 40 H 6.954104 2.580210 2.608369 5.832392 4.986647 41 H 8.326052 5.190393 2.590282 4.773604 5.423576 42 H 5.677801 2.970126 5.834048 4.872673 2.128585 43 H 2.451420 6.819064 11.090078 6.079153 6.630855 44 H 7.964984 5.998323 6.591663 4.683075 3.127526 45 H 4.424146 8.706175 12.639472 6.988177 8.073443 46 H 4.904786 7.434301 10.098660 3.923798 6.121270 47 H 6.774656 10.869774 14.500045 8.468462 9.801756 48 H 7.116454 9.900786 12.364557 6.202473 8.289201 6 7 8 9 10 6 N 0.000000 7 N 5.225426 0.000000 8 N 7.050255 2.253771 0.000000 9 N 7.614864 10.960893 13.052496 0.000000 10 C 3.212906 2.969904 4.411964 10.375053 0.000000 11 C 2.488290 4.469063 5.834427 10.046981 1.555570 12 C 3.591451 2.427743 3.601603 10.460635 1.547727 13 C 4.647701 3.294068 4.151054 11.797961 1.531821 14 C 2.992498 5.403144 6.895987 10.063033 2.546810 15 C 1.296341 4.946026 6.476620 8.869424 2.534463 16 C 5.514789 4.082714 4.243453 12.911776 2.561604 17 C 5.450045 3.618989 4.525384 12.160095 2.551318 18 C 1.380655 6.098937 7.853609 6.862625 4.405111 19 C 6.840175 4.972835 4.702773 14.201577 3.854647 20 C 6.787305 4.587856 4.959837 13.510357 3.842455 21 C 6.101921 2.198886 1.322851 12.519026 3.526174 22 C 2.315797 6.493490 7.948840 7.761806 4.760202 23 C 7.360926 5.157964 5.022113 14.445959 4.320771 24 C 2.460634 6.875641 8.792434 5.387739 5.527067 25 C 6.532788 1.321996 1.355529 12.113481 4.072700 26 C 3.739853 8.073584 9.903214 4.831537 6.815546 27 C 2.842070 6.699879 8.797591 4.832293 5.589368 28 C 4.878062 8.966182 10.884469 3.509091 7.921495 29 C 4.226365 7.747367 9.885661 3.508811 6.890434 30 C 5.071045 8.819351 10.875537 2.595988 7.952718 31 C 6.474992 9.978983 12.060929 1.158047 9.282908 32 H 3.328711 4.933702 5.913540 10.941318 2.140811 33 H 3.035549 2.721104 4.204854 9.490045 2.159683 34 H 3.997277 3.302533 3.914457 11.068192 2.200612 35 H 2.751939 5.337235 7.093669 9.272354 2.809938 36 H 4.032510 5.492110 6.787138 11.025433 2.769144 37 H 3.215180 6.409174 7.848736 10.085262 3.494352 38 H 3.798425 2.055018 4.152590 9.742282 1.936751 39 H 5.212532 3.575991 4.907024 11.446050 2.725052 40 H 7.583225 5.776690 5.184906 15.052250 4.715167 41 H 7.523286 5.202284 5.604296 13.909091 4.717950 42 H 6.401566 3.226319 2.155171 13.074847 3.916603 43 H 3.358697 7.324094 8.676484 7.724955 5.770664 44 H 7.265910 2.101911 2.150991 12.362627 4.910840 45 H 4.092492 8.464419 10.136163 5.635980 7.100394 46 H 2.469769 5.934717 8.094326 5.651522 4.806287 47 H 5.842818 9.923062 11.779211 3.488882 8.902561 48 H 4.861655 7.895925 10.097103 3.487790 7.224958 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521242 2.530145 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889451 3.861675 2.489880 0.000000 16 C 3.167233 3.064976 1.393638 3.840832 4.494063 17 C 3.548589 3.660852 1.395490 3.583354 4.888750 18 C 3.670975 4.425052 5.880442 4.269869 2.216359 19 C 4.441302 4.372701 2.449608 4.854235 5.829406 20 C 4.723096 4.816309 2.436798 4.643026 6.144930 21 C 4.797906 2.527942 3.431153 6.002943 5.393949 22 C 3.914108 4.506136 6.162235 4.777042 2.434727 23 C 5.056845 5.074203 2.788950 5.161956 6.512712 24 C 4.940060 5.572653 7.019698 5.312338 3.585328 25 C 5.598236 3.473854 4.010410 6.515950 6.180183 26 C 6.159289 6.718064 8.317131 6.569300 4.720260 27 C 5.225250 5.824684 7.024816 5.364681 4.127750 28 C 7.354408 7.857631 9.422495 7.643539 5.971439 29 C 6.588631 7.106409 8.299054 6.631712 5.513394 30 C 7.537523 8.025852 9.413648 7.669407 6.301427 31 C 8.921441 9.363825 10.722232 8.981411 7.721564 32 H 1.095001 2.806556 2.643465 2.158924 2.117173 33 H 2.859294 1.092727 3.455212 4.189731 2.642435 34 H 2.721663 1.089878 2.897599 4.203662 3.033415 35 H 2.160560 4.172268 3.510033 1.090488 2.737886 36 H 2.170087 4.239845 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722421 38 H 3.227527 2.449985 2.685908 3.766343 3.750258 39 H 3.735105 3.917189 2.133568 3.577503 4.908424 40 H 5.159415 5.044440 3.426073 5.645909 6.479870 41 H 5.604075 5.735670 3.423559 5.339436 6.999094 42 H 4.942007 2.860815 3.752126 6.229880 5.528742 43 H 4.948868 5.363850 7.158920 5.825758 3.494291 44 H 6.457705 4.456949 4.797633 7.243128 7.037785 45 H 6.334164 6.888170 8.583652 6.863374 4.839144 46 H 4.580906 5.215632 6.173646 4.623100 3.727998 47 H 8.291592 8.765660 10.410315 8.612310 6.866426 48 H 7.060381 7.543553 8.550332 6.972326 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634361 6.767533 0.000000 19 C 1.383897 2.789575 7.991704 0.000000 20 C 2.756177 1.392117 8.106940 2.428078 0.000000 21 C 3.402143 4.185274 6.869991 4.129240 4.805058 22 C 6.652190 7.247107 1.368375 8.007806 8.521453 23 C 2.362380 2.386051 8.617141 1.386679 1.385388 24 C 7.910921 7.745823 1.475049 9.258178 9.116986 25 C 4.534315 4.153476 7.384581 5.130854 4.785845 26 C 9.125829 9.106628 2.508050 10.487308 10.473701 27 C 8.099322 7.516253 2.484396 9.395454 8.888572 28 C 10.321824 10.101039 3.778910 11.674712 11.479473 29 C 9.422818 8.687792 3.763815 10.700593 10.047408 30 C 10.454172 9.913489 4.266661 11.770943 11.286182 31 C 11.808173 11.139197 5.704587 13.109491 12.500516 32 H 2.765957 3.846645 4.315004 3.985908 4.811548 33 H 4.123123 4.470999 3.659847 5.449167 5.722601 34 H 2.942024 4.210125 4.680878 4.229881 5.209933 35 H 4.551452 3.774445 4.071497 5.567607 4.933484 36 H 3.381188 2.958792 5.335361 4.156256 3.803236 37 H 4.574378 4.589655 4.290039 5.532061 5.540543 38 H 3.962684 2.851457 4.917954 5.012598 4.165495 39 H 3.355063 1.083638 6.547204 3.873177 2.148345 40 H 2.153590 3.872209 8.656482 1.082680 3.413394 41 H 3.839217 2.167389 8.869634 3.400558 1.083203 42 H 3.335561 4.693674 7.095111 3.997562 5.204915 43 H 7.567745 8.282188 2.213694 8.914853 9.544959 44 H 5.408564 4.672773 8.125197 5.877516 5.188404 45 H 9.249255 9.498279 2.735438 10.614095 10.840239 46 H 7.330650 6.551170 2.673433 8.581854 7.912488 47 H 11.257842 11.134441 4.655182 12.619672 12.511565 48 H 9.762010 8.771680 4.633879 10.984098 10.096374 21 22 23 24 25 21 C 0.000000 22 C 6.837815 0.000000 23 C 4.756541 8.826136 0.000000 24 C 7.934565 2.536669 9.768393 0.000000 25 C 2.091530 7.702339 5.217797 8.162967 0.000000 26 C 9.018401 3.022557 11.072189 1.401370 9.328398 27 C 8.100300 3.766766 9.714157 1.400860 7.980616 28 C 10.094729 4.404357 12.174971 2.421965 10.202566 29 C 9.281111 4.948094 10.948993 2.422034 8.982056 30 C 10.212511 5.203011 12.118542 2.791751 10.044369 31 C 11.474861 6.616758 13.395567 4.229693 11.163331 32 H 4.769743 4.230481 4.838641 5.697222 5.924837 33 H 3.245728 3.817290 6.102044 4.692542 3.888683 34 H 2.642747 4.444860 5.188094 5.972075 4.134697 35 H 6.321332 4.870024 5.694119 4.863487 6.510867 36 H 5.984506 5.798456 4.302510 6.375355 6.461737 37 H 6.875129 4.677802 5.930643 5.330818 7.535786 38 H 3.770859 5.622298 5.056992 5.623113 3.250995 39 H 4.680483 7.217191 3.372256 7.354263 4.238019 40 H 4.581408 8.524496 2.163060 9.986847 5.829521 41 H 5.641833 9.388829 2.141541 9.781201 5.300066 42 H 1.081185 6.861988 4.882231 8.273768 3.152448 43 H 7.557585 1.079923 9.796755 2.941685 8.488388 44 H 3.135873 8.551689 5.751253 8.775025 1.080506 45 H 9.162979 2.726930 11.317272 2.161999 9.694886 46 H 7.454943 4.031109 8.803353 2.146696 7.218886 47 H 10.969178 5.068155 13.169613 3.406309 11.139330 48 H 9.610292 5.890343 11.100764 3.406712 9.086238 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407681 1.400228 1.399184 0.000000 31 C 3.721611 3.722274 2.455584 2.455183 1.437942 32 H 6.805508 6.152553 8.075687 7.531570 8.391764 33 H 5.792711 4.971669 6.892152 6.215986 7.073037 34 H 7.002933 6.439684 8.235317 7.760960 8.568220 35 H 6.183869 4.662473 7.124310 5.845826 6.978318 36 H 7.651088 6.349433 8.708743 7.584974 8.678824 37 H 6.461456 5.534637 7.555086 6.775377 7.690719 38 H 6.962021 5.267254 7.824816 6.357211 7.560736 39 H 8.745066 6.945575 9.631548 8.025184 9.310957 40 H 11.157765 10.230834 12.393534 11.562809 12.578041 41 H 11.162457 9.422376 12.094526 10.502170 11.793656 42 H 9.287844 8.600859 10.443790 9.836360 10.691880 43 H 2.916090 4.304251 4.246766 5.302423 5.276891 44 H 9.947172 8.448682 10.720525 9.341171 10.442398 45 H 1.084503 3.404051 2.133948 3.875354 3.386131 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398667 3.329168 0.000000 34 H 9.946912 2.562142 1.782539 0.000000 35 H 8.226900 3.061649 4.269603 4.699688 0.000000 36 H 9.963395 2.502393 4.747979 4.521847 1.777479 37 H 9.003319 2.488093 4.909165 4.831489 1.774752 38 H 8.741213 4.038718 2.568008 3.507106 3.450684 39 H 10.467948 4.301059 4.513783 4.670731 3.444630 40 H 13.943083 4.520713 6.127516 4.696267 6.453737 41 H 12.943872 5.785750 6.577197 6.217361 5.484688 42 H 12.000927 4.678413 3.636462 2.534657 6.707173 43 H 6.618955 5.166567 4.632191 5.206702 5.932621 44 H 11.473250 6.864979 4.778306 5.186493 7.124819 45 H 4.587349 6.825801 5.997178 7.006940 6.639295 46 H 4.600700 5.592624 4.468112 5.939818 3.822086 47 H 2.674356 8.951051 7.786842 9.075381 8.139033 48 H 2.673183 8.068000 6.701657 8.300848 6.074208 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963809 4.801232 0.000000 39 H 3.095567 4.632691 2.389885 0.000000 40 H 4.975493 6.200913 5.988360 4.955792 0.000000 41 H 4.460488 6.230148 4.724761 2.501791 4.297665 42 H 6.205207 6.991468 4.582157 5.346208 4.212503 43 H 6.842706 5.654933 6.600629 8.272150 9.365408 44 H 7.148518 8.296889 3.768043 4.598884 6.604836 45 H 7.950827 6.661181 7.482082 9.248877 11.196737 46 H 5.533351 4.945320 4.345979 5.923691 9.468862 47 H 9.689022 8.460608 8.859077 10.691151 13.301377 48 H 7.840461 7.199107 6.449723 8.003810 11.902864 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.431210 7.513242 0.000000 44 H 5.502906 4.168881 9.341049 0.000000 45 H 11.600612 9.310671 2.267051 10.392964 0.000000 46 H 8.400500 8.022838 4.774077 7.655336 4.295411 47 H 13.147658 11.271452 4.702732 11.667789 2.461253 48 H 10.446552 10.256039 6.322300 9.330855 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6613788432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-100102.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000000 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2402 727. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000613 -0.000003349 -0.000002137 2 9 0.000000476 -0.000002440 -0.000000099 3 9 -0.000000370 0.000001294 0.000000611 4 8 -0.000000210 0.000001404 0.000000625 5 7 -0.000000427 -0.000001270 0.000002787 6 7 0.000000290 -0.000000484 -0.000001392 7 7 -0.000000320 -0.000000116 0.000003593 8 7 -0.000000372 -0.000001683 0.000004919 9 7 -0.000000619 0.000002755 -0.000001076 10 6 0.000000157 -0.000000021 0.000000447 11 6 0.000000121 -0.000000299 -0.000001505 12 6 0.000000360 -0.000001321 0.000001468 13 6 -0.000000225 0.000000512 0.000000155 14 6 -0.000000030 0.000000944 -0.000002804 15 6 0.000000281 -0.000000857 -0.000001622 16 6 0.000000233 -0.000000814 0.000000361 17 6 -0.000000457 0.000001849 0.000000593 18 6 0.000000376 -0.000001068 -0.000001751 19 6 -0.000000085 -0.000000615 0.000000017 20 6 -0.000000558 0.000002226 0.000000754 21 6 0.000000649 -0.000001639 0.000004285 22 6 0.000000789 -0.000002622 -0.000001921 23 6 -0.000000052 0.000000993 0.000000666 24 6 0.000000168 -0.000000368 -0.000001605 25 6 -0.000000036 0.000000506 0.000005881 26 6 0.000000289 -0.000001123 -0.000002105 27 6 -0.000000256 0.000001324 -0.000001007 28 6 -0.000000005 -0.000000474 -0.000001585 29 6 -0.000000575 0.000002044 -0.000000902 30 6 -0.000000162 0.000001326 -0.000001427 31 6 0.000000006 0.000002164 -0.000001370 32 1 0.000000436 -0.000001506 -0.000001882 33 1 0.000000180 -0.000001380 0.000001717 34 1 0.000000386 -0.000002684 0.000000965 35 1 -0.000000271 0.000002025 -0.000002386 36 1 -0.000000134 0.000001467 -0.000002686 37 1 0.000000122 0.000000674 -0.000004043 38 1 -0.000000516 0.000001583 0.000001857 39 1 -0.000000585 0.000002932 0.000000879 40 1 0.000000378 -0.000001599 0.000000124 41 1 -0.000000772 0.000003498 0.000001013 42 1 0.000000306 -0.000003143 0.000003387 43 1 0.000000917 -0.000003673 -0.000002094 44 1 -0.000000610 0.000001012 0.000006208 45 1 0.000000652 -0.000002375 -0.000002402 46 1 -0.000000286 0.000001952 -0.000000762 47 1 0.000000399 -0.000000964 -0.000002154 48 1 -0.000000647 0.000003402 -0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 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 0.000000370 RMS 0.000000078 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= 2.18D-11 DEPred=-3.77D-11 R=-5.79D-01 Trust test=-5.79D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-9.43108703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62442 0.37558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 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 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 0.00000 1.94104 A16 1.94882 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 -0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 -0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 0.00000 1.89555 A36 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0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 -0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000050 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.602815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550574 2.613068 2 9 0 -3.555508 -0.924495 1.740374 3 9 0 -6.938737 -0.986760 -1.491334 4 8 0 -0.783481 0.306932 -1.221743 5 7 0 -2.203937 2.004664 0.784556 6 7 0 1.569242 -1.036895 0.238652 7 7 0 -1.994781 2.742637 -0.325221 8 7 0 -3.829912 3.466262 0.764799 9 7 0 8.696926 0.780190 -1.731241 10 6 0 -1.506683 -0.179445 -0.116629 11 6 0 -0.867548 -1.537792 0.291040 12 6 0 -1.387868 0.834092 1.047022 13 6 0 -2.976268 -0.397498 -0.489792 14 6 0 -0.783497 -2.491112 -0.903672 15 6 0 0.498765 -1.349444 0.899630 16 6 0 -3.934638 -0.764444 0.453132 17 6 0 -3.420280 -0.237468 -1.803047 18 6 0 2.669160 -0.932610 1.066609 19 6 0 -5.270056 -0.968566 0.152855 20 6 0 -4.752033 -0.433266 -2.158133 21 6 0 -3.306796 2.438556 1.412954 22 6 0 2.416284 -1.173662 2.389635 23 6 0 -5.651809 -0.795547 -1.168964 24 6 0 3.973951 -0.574159 0.479410 25 6 0 -2.993633 3.608028 -0.292555 26 6 0 5.158125 -0.666376 1.223093 27 6 0 4.034352 -0.132058 -0.848486 28 6 0 6.375393 -0.316899 0.660539 29 6 0 5.247171 0.218429 -1.422421 30 6 0 6.421051 0.127678 -0.666452 31 6 0 7.681718 0.489103 -1.256170 32 1 0 -1.519437 -1.969356 1.057735 33 1 0 -0.343559 1.144345 1.131954 34 1 0 -1.718981 0.407364 1.993648 35 1 0 -0.125217 -2.073265 -1.666058 36 1 0 -1.773572 -2.651018 -1.336574 37 1 0 -0.383525 -3.455336 -0.583053 38 1 0 -1.026594 1.241773 -1.341642 39 1 0 -2.695067 0.039486 -2.559111 40 1 0 -5.980302 -1.249136 0.920336 41 1 0 -5.093596 -0.310051 -3.178663 42 1 0 -3.674875 1.985489 2.323014 43 1 0 3.095589 -1.143327 3.228598 44 1 0 -3.115172 4.364808 -1.054136 45 1 0 5.135383 -1.024869 2.246378 46 1 0 3.117505 -0.064874 -1.422019 47 1 0 7.289588 -0.391460 1.238431 48 1 0 5.290845 0.562739 -2.449572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531224 4.239656 6.295513 0.000000 5 N 4.975512 3.364566 6.045379 2.987511 0.000000 6 N 2.561245 5.341429 8.682227 3.077975 4.877087 7 N 5.885789 4.488921 6.301660 2.864203 1.349057 8 N 7.045060 4.506195 5.880844 4.817516 2.186425 9 N 9.345237 12.848355 15.737014 9.505876 11.254217 10 C 3.802582 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387172 3.818179 12 C 3.569804 2.876113 6.369528 2.406341 1.450895 13 C 4.990132 2.363660 4.129343 2.416669 2.826808 14 C 3.953228 4.138757 6.363599 2.816065 5.007971 15 C 1.744557 4.162278 7.820784 2.981268 4.309046 16 C 5.225260 1.351425 3.585384 3.725969 3.282244 17 C 6.219614 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261032 9.942720 4.323627 5.696860 19 C 6.536648 2.337056 2.342687 4.862691 4.317432 20 C 7.373752 4.107473 2.352159 4.144168 4.593007 21 C 5.820247 3.388093 5.775696 4.225229 1.341433 22 C 1.715280 6.012148 10.129820 5.047049 5.833050 23 C 7.480532 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642350 11.096883 5.128684 6.701474 25 C 7.009130 4.999227 6.173571 4.079876 2.086759 26 C 4.698481 8.732789 12.401807 6.498249 7.843898 27 C 4.972887 8.058295 11.025082 4.852169 6.793280 28 C 6.073749 10.007898 13.503530 7.428434 8.888754 29 C 6.290310 9.423201 12.245553 6.034639 7.973732 30 C 6.755956 10.316570 13.431542 7.228123 8.945330 31 C 8.189651 11.715494 14.696638 8.467229 10.207236 32 H 2.789400 2.388162 6.068942 3.304412 4.041782 33 H 3.266424 3.868707 7.410777 2.536667 2.078904 34 H 3.217483 2.282724 6.429193 3.350222 2.061178 35 H 4.400459 4.968939 6.901817 2.509197 5.191926 36 H 4.818615 3.952694 5.428870 3.121368 5.134178 37 H 3.891809 4.675996 7.063260 3.836997 5.915729 38 H 5.159592 4.537284 6.319984 0.973348 2.547324 39 H 6.418940 4.489454 4.494670 2.348243 3.909379 40 H 6.954115 2.580209 2.608369 5.832392 4.986640 41 H 8.326054 5.190393 2.590282 4.773604 5.423573 42 H 5.677804 2.970139 5.834064 4.872680 2.128586 43 H 2.451421 6.819075 11.090084 6.079142 6.630850 44 H 7.964979 5.998325 6.591666 4.683079 3.127525 45 H 4.424148 8.706187 12.639474 6.988169 8.073451 46 H 4.904784 7.434298 10.098647 3.923779 6.121251 47 H 6.774657 10.869783 14.500042 8.468450 9.801757 48 H 7.116453 9.900781 12.364539 6.202454 8.289179 6 7 8 9 10 6 N 0.000000 7 N 5.225426 0.000000 8 N 7.050257 2.253771 0.000000 9 N 7.614865 10.960871 13.052467 0.000000 10 C 3.212905 2.969901 4.411971 10.375043 0.000000 11 C 2.488290 4.469061 5.834434 10.046981 1.555569 12 C 3.591456 2.427744 3.601604 10.460628 1.547726 13 C 4.647700 3.294063 4.151067 11.797949 1.531821 14 C 2.992497 5.403143 6.895996 10.063038 2.546810 15 C 1.296341 4.946024 6.476623 8.869424 2.534462 16 C 5.514792 4.082707 4.243463 12.911770 2.561604 17 C 5.450041 3.618984 4.525401 12.160077 2.551318 18 C 1.380655 6.098932 7.853604 6.862625 4.405108 19 C 6.840177 4.972827 4.702785 14.201569 3.854647 20 C 6.787302 4.587850 4.959855 13.510338 3.842455 21 C 6.101925 2.198886 1.322852 12.519005 3.526181 22 C 2.315797 6.493484 7.948833 7.761806 4.760199 23 C 7.360925 5.157955 5.022128 14.445945 4.320771 24 C 2.460633 6.875633 8.792425 5.387740 5.527062 25 C 6.532788 1.321996 1.355529 12.113450 4.072704 26 C 3.739852 8.073581 9.903209 4.831538 6.815543 27 C 2.842071 6.699860 8.797570 4.832293 5.589359 28 C 4.878060 8.966175 10.884458 3.509093 7.921490 29 C 4.226365 7.747345 9.885636 3.508811 6.890424 30 C 5.071045 8.819335 10.875517 2.595989 7.952710 31 C 6.474993 9.978964 12.060905 1.158047 9.282900 32 H 3.328711 4.933700 5.913548 10.941319 2.140812 33 H 3.035556 2.721108 4.204850 9.490040 2.159684 34 H 3.997287 3.302533 3.914455 11.068194 2.200610 35 H 2.751940 5.337231 7.093674 9.272360 2.809935 36 H 4.032510 5.492112 6.787152 11.025438 2.769146 37 H 3.215176 6.409172 7.848746 10.085267 3.494352 38 H 3.798423 2.055016 4.152594 9.742264 1.936750 39 H 5.212524 3.575988 4.907041 11.446027 2.725052 40 H 7.583228 5.776681 5.184916 15.052244 4.715167 41 H 7.523281 5.202278 5.604314 13.909068 4.717950 42 H 6.401572 3.226319 2.155171 13.074831 3.916612 43 H 3.358696 7.324084 8.676473 7.724954 5.770660 44 H 7.265908 2.101911 2.150991 12.362590 4.910844 45 H 4.092489 8.464423 10.136166 5.635982 7.100393 46 H 2.469771 5.934691 8.094301 5.651521 4.806276 47 H 5.842816 9.923058 11.779203 3.488885 8.902557 48 H 4.861656 7.895895 10.097071 3.487790 7.224946 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840832 4.494068 17 C 3.548589 3.660851 1.395490 3.583352 4.888748 18 C 3.670975 4.425053 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854236 5.829411 20 C 4.723098 4.816307 2.436797 4.643025 6.144930 21 C 4.797913 2.527942 3.431165 6.002951 5.393953 22 C 3.914108 4.506136 6.162235 4.777044 2.434727 23 C 5.056847 5.074200 2.788950 5.161956 6.512714 24 C 4.940059 5.572653 7.019694 5.312339 3.585327 25 C 5.598240 3.473855 4.010417 6.515955 6.180184 26 C 6.159288 6.718068 8.317128 6.569298 4.720260 27 C 5.225249 5.824678 7.024807 5.364686 4.127749 28 C 7.354407 7.857632 9.422490 7.643538 5.971439 29 C 6.588630 7.106401 8.299043 6.631718 5.513394 30 C 7.537523 8.025848 9.413640 7.669410 6.301427 31 C 8.921441 9.363819 10.722223 8.981415 7.721564 32 H 1.095001 2.806554 2.643470 2.158924 2.117174 33 H 2.859294 1.092727 3.455213 4.189734 2.642436 34 H 2.721662 1.089878 2.897594 4.203660 3.033421 35 H 2.160560 4.172268 3.510027 1.090488 2.737887 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722418 38 H 3.227527 2.449987 2.685905 3.766344 3.750256 39 H 3.735104 3.917188 2.133568 3.577500 4.908419 40 H 5.159418 5.044436 3.426072 5.645909 6.479876 41 H 5.604077 5.735669 3.423559 5.339435 6.999093 42 H 4.942015 2.860816 3.752141 6.229890 5.528749 43 H 4.948869 5.363846 7.158919 5.825761 3.494292 44 H 6.457709 4.456949 4.797639 7.243134 7.037784 45 H 6.334162 6.888178 8.583653 6.863369 4.839143 46 H 4.580907 5.215620 6.173634 4.623109 3.727998 47 H 8.291591 8.765664 10.410311 8.612308 6.866426 48 H 7.060381 7.543541 8.550318 6.972335 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767527 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402154 4.185289 6.869990 4.129251 4.805073 22 C 6.652196 7.247104 1.368375 8.007812 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910922 7.745813 1.475049 9.258178 9.116978 25 C 4.534319 4.153487 7.384575 5.130857 4.785854 26 C 9.125832 9.106619 2.508050 10.487311 10.473694 27 C 8.099316 7.516238 2.484395 9.395447 8.888558 28 C 10.321825 10.101028 3.778910 11.674712 11.479463 29 C 9.422811 8.687775 3.763815 10.700585 10.047391 30 C 10.454169 9.913474 4.266661 11.770938 11.286167 31 C 11.808168 11.139180 5.704587 13.109485 12.500499 32 H 2.765964 3.846649 4.315004 3.985917 4.811555 33 H 4.123121 4.471001 3.659848 5.449165 5.722602 34 H 2.942017 4.210121 4.680888 4.229874 5.209928 35 H 4.551447 3.774435 4.071500 5.567601 4.933474 36 H 3.381186 2.958795 5.335362 4.156254 3.803238 37 H 4.574383 4.589655 4.290037 5.532067 5.540546 38 H 3.962681 2.851452 4.917948 5.012593 4.165490 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413395 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335576 4.693691 7.095113 3.997578 5.204932 43 H 7.567751 8.282184 2.213693 8.914861 9.544958 44 H 5.408567 4.672783 8.125189 5.877518 5.188413 45 H 9.249261 9.498274 2.735438 10.614102 10.840235 46 H 7.330642 6.551153 2.673434 8.581845 7.912472 47 H 11.257845 11.134431 4.655182 12.619674 12.511556 48 H 9.762000 8.771660 4.633878 10.984086 10.096354 21 22 23 24 25 21 C 0.000000 22 C 6.837811 0.000000 23 C 4.756554 8.826139 0.000000 24 C 7.934559 2.536669 9.768389 0.000000 25 C 2.091530 7.702331 5.217802 8.162956 0.000000 26 C 9.018400 3.022558 11.072186 1.401369 9.328391 27 C 8.100285 3.766764 9.714147 1.400860 7.980593 28 C 10.094723 4.404358 12.174966 2.421965 10.202553 29 C 9.281092 4.948092 10.948980 2.422034 8.982028 30 C 10.212497 5.203011 12.118532 2.791751 10.044347 31 C 11.474843 6.616758 13.395555 4.229693 11.163305 32 H 4.769750 4.230482 4.838649 5.697222 5.924841 33 H 3.245723 3.817283 6.102043 4.692543 3.888683 34 H 2.642745 4.444869 5.188088 5.972083 4.134696 35 H 6.321336 4.870027 5.694111 4.863490 6.510869 36 H 5.984517 5.798457 4.302510 6.375356 6.461748 37 H 6.875137 4.677803 5.930648 5.330816 7.535792 38 H 3.770863 5.622292 5.056986 5.623104 3.250998 39 H 4.680497 7.217183 3.372257 7.354249 4.238031 40 H 4.581416 8.524505 2.163060 9.986850 5.829523 41 H 5.641847 9.388827 2.141541 9.781189 5.300076 42 H 1.081185 6.861988 4.882248 8.273766 3.152447 43 H 7.557577 1.079923 9.796759 2.941684 8.488375 44 H 3.135873 8.551679 5.751258 8.775011 1.080506 45 H 9.162985 2.726933 11.317273 2.161999 9.694886 46 H 7.454923 4.031108 8.803340 2.146696 7.218858 47 H 10.969175 5.068156 13.169609 3.406309 11.139320 48 H 9.610266 5.890341 11.100747 3.406711 9.086203 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152553 8.075687 7.531571 8.391765 33 H 5.792715 4.971664 6.892154 6.215980 7.073035 34 H 7.002947 6.439685 8.235328 7.760960 8.568225 35 H 6.183869 4.662480 7.124311 5.845834 6.978323 36 H 7.651086 6.349439 8.708743 7.584981 8.678828 37 H 6.461451 5.534643 7.555083 6.775384 7.690722 38 H 6.962015 5.267237 7.824807 6.357192 7.560721 39 H 8.745052 6.945556 9.631532 8.025163 9.310937 40 H 11.157770 10.230830 12.393537 11.562803 12.578039 41 H 11.162447 9.422359 12.094513 10.502150 11.793639 42 H 9.287847 8.600848 10.443787 9.836345 10.691870 43 H 2.916091 4.304248 4.246767 5.302420 5.276890 44 H 9.947162 8.448656 10.720509 9.341139 10.442371 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398663 3.329163 0.000000 34 H 9.946916 2.562137 1.782539 0.000000 35 H 8.226906 3.061650 4.269609 4.699687 0.000000 36 H 9.963400 2.502392 4.747984 4.521843 1.777480 37 H 9.003324 2.488095 4.909165 4.831488 1.774752 38 H 8.741197 4.038719 2.568016 3.507107 3.450682 39 H 10.467926 4.301062 4.513786 4.670728 3.444618 40 H 13.943079 4.520721 6.127512 4.696259 6.453732 41 H 12.943851 5.785757 6.577198 6.217356 5.484678 42 H 12.000914 4.678423 3.636456 2.534656 6.707179 43 H 6.618954 5.166568 4.632181 5.206709 5.932625 44 H 11.473219 6.864983 4.778306 5.186492 7.124820 45 H 4.587350 6.825800 5.997185 7.006958 6.639292 46 H 4.600700 5.592625 4.468104 5.939814 3.822098 47 H 2.674358 8.951051 7.786846 9.075395 8.139033 48 H 2.673183 8.068001 6.701649 8.300843 6.074219 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801232 0.000000 39 H 3.095572 4.632690 2.389880 0.000000 40 H 4.975490 6.200920 5.988355 4.955792 0.000000 41 H 4.460491 6.230151 4.724755 2.501792 4.297665 42 H 6.205218 6.991479 4.582162 5.346223 4.212517 43 H 6.842708 5.654936 6.600620 8.272141 9.365418 44 H 7.148530 8.296894 3.768045 4.598896 6.604837 45 H 7.950821 6.661170 7.482080 9.248866 11.196747 46 H 5.533360 4.945332 4.345958 5.923670 9.468854 47 H 9.689020 8.460603 8.859069 10.691135 13.301382 48 H 7.840471 7.199117 6.449700 8.003785 11.902853 41 42 43 44 45 41 H 0.000000 42 H 6.127865 0.000000 43 H 10.431208 7.513238 0.000000 44 H 5.502916 4.168881 9.341033 0.000000 45 H 11.600606 9.310680 2.267057 10.392962 0.000000 46 H 8.400482 8.022823 4.774073 7.655305 4.295411 47 H 13.147646 11.271453 4.702733 11.667775 2.461253 48 H 10.446528 10.256019 6.322296 9.330814 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6614303823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= 0.000000 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 240. 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 3.77D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2823 2483. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 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 0.000000844 -0.000003152 -0.000001895 2 9 0.000000467 -0.000002383 -0.000000224 3 9 -0.000000280 0.000001247 0.000000630 4 8 -0.000000383 0.000001405 0.000000695 5 7 0.000000134 -0.000001134 0.000003195 6 7 0.000000165 -0.000000087 -0.000001654 7 7 -0.000000228 0.000000342 0.000003895 8 7 -0.000000037 -0.000001319 0.000005304 9 7 -0.000000441 0.000002712 -0.000001104 10 6 0.000000052 -0.000000043 0.000000170 11 6 0.000000179 -0.000000604 -0.000001683 12 6 0.000000187 -0.000001389 0.000001537 13 6 -0.000000076 0.000000315 0.000000450 14 6 -0.000000082 0.000001028 -0.000002770 15 6 0.000000324 -0.000001029 -0.000001595 16 6 0.000000171 -0.000000998 0.000000216 17 6 -0.000000457 0.000001986 0.000000654 18 6 0.000000239 -0.000001204 -0.000001635 19 6 0.000000206 -0.000000585 0.000000295 20 6 -0.000000503 0.000002268 0.000000752 21 6 0.000000020 -0.000001908 0.000003896 22 6 0.000000658 -0.000002734 -0.000001912 23 6 -0.000000293 0.000001030 0.000000486 24 6 0.000000186 -0.000000305 -0.000001534 25 6 -0.000000410 0.000000100 0.000005293 26 6 0.000000370 -0.000001102 -0.000001958 27 6 -0.000000181 0.000001322 -0.000001114 28 6 0.000000221 -0.000000286 -0.000001914 29 6 -0.000000277 0.000002121 -0.000000942 30 6 -0.000000228 0.000001248 -0.000001323 31 6 -0.000000450 0.000002117 -0.000001195 32 1 0.000000402 -0.000001409 -0.000001964 33 1 0.000000178 -0.000001377 0.000001570 34 1 0.000000461 -0.000002618 0.000001077 35 1 -0.000000265 0.000002018 -0.000002387 36 1 -0.000000150 0.000001483 -0.000002691 37 1 0.000000114 0.000000670 -0.000004011 38 1 -0.000000417 0.000001546 0.000001893 39 1 -0.000000631 0.000002884 0.000000799 40 1 0.000000313 -0.000001608 0.000000056 41 1 -0.000000772 0.000003473 0.000000998 42 1 0.000000448 -0.000003167 0.000003422 43 1 0.000000881 -0.000003781 -0.000002080 44 1 -0.000000589 0.000001008 0.000006205 45 1 0.000000627 -0.000002379 -0.000002442 46 1 -0.000000378 0.000001927 -0.000000760 47 1 0.000000328 -0.000000981 -0.000002201 48 1 -0.000000647 0.000003327 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000042 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= -7.59D-11 DEPred=-1.60D-11 R= 4.74D+00 Trust test= 4.74D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.22660162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 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0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000269 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.472437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550567 2.613064 2 9 0 -3.555506 -0.924504 1.740368 3 9 0 -6.938729 -0.986755 -1.491345 4 8 0 -0.783479 0.306959 -1.221730 5 7 0 -2.203947 2.004665 0.784584 6 7 0 1.569245 -1.036884 0.238649 7 7 0 -1.994789 2.742655 -0.325183 8 7 0 -3.829957 3.466225 0.764812 9 7 0 8.696941 0.780145 -1.731253 10 6 0 -1.506682 -0.179431 -0.116623 11 6 0 -0.867544 -1.537782 0.291033 12 6 0 -1.387871 0.834095 1.047038 13 6 0 -2.976264 -0.397486 -0.489792 14 6 0 -0.783492 -2.491090 -0.903687 15 6 0 0.498768 -1.349435 0.899625 16 6 0 -3.934635 -0.764445 0.453127 17 6 0 -3.420275 -0.237446 -1.803046 18 6 0 2.669164 -0.932604 1.066607 19 6 0 -5.270051 -0.968569 0.152847 20 6 0 -4.752027 -0.433245 -2.158135 21 6 0 -3.306830 2.438522 1.412963 22 6 0 2.416285 -1.173660 2.389632 23 6 0 -5.651804 -0.795539 -1.168972 24 6 0 3.973957 -0.574160 0.479408 25 6 0 -2.993665 3.608017 -0.292530 26 6 0 5.158123 -0.666313 1.223112 27 6 0 4.034368 -0.132130 -0.848511 28 6 0 6.375392 -0.316847 0.660555 29 6 0 5.247190 0.218344 -1.422450 30 6 0 6.421060 0.127656 -0.666461 31 6 0 7.681730 0.489068 -1.256181 32 1 0 -1.519433 -1.969352 1.057724 33 1 0 -0.343563 1.144355 1.131965 34 1 0 -1.718975 0.407358 1.993663 35 1 0 -0.125215 -2.073234 -1.666072 36 1 0 -1.773567 -2.650997 -1.336588 37 1 0 -0.383515 -3.455315 -0.583077 38 1 0 -1.026595 1.241799 -1.341622 39 1 0 -2.695063 0.039518 -2.559108 40 1 0 -5.980299 -1.249149 0.920323 41 1 0 -5.093589 -0.310024 -3.178665 42 1 0 -3.674912 1.985437 2.323013 43 1 0 3.095590 -1.143336 3.228596 44 1 0 -3.115208 4.364803 -1.054104 45 1 0 5.135373 -1.024745 2.246418 46 1 0 3.117528 -0.064995 -1.422060 47 1 0 7.289580 -0.391359 1.238463 48 1 0 5.290871 0.562597 -2.449620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740844 4.679108 0.000000 4 O 4.531218 4.239654 6.295514 0.000000 5 N 4.975503 3.364561 6.045379 2.987513 0.000000 6 N 2.561245 5.341429 8.682225 3.077976 4.877094 7 N 5.885780 4.488919 6.301665 2.864207 1.349058 8 N 7.045054 4.506166 5.880794 4.817503 2.186425 9 N 9.345238 12.848363 15.737016 9.505886 11.254254 10 C 3.802577 2.863779 5.661163 1.407430 2.463459 11 C 2.834449 3.114775 6.351361 2.387171 3.818180 12 C 3.569795 2.876112 6.369530 2.406340 1.450895 13 C 4.990129 2.363659 4.129343 2.416668 2.826807 14 C 3.953233 4.138754 6.363593 2.816067 5.007971 15 C 1.744558 4.162277 7.820782 2.981266 4.309048 16 C 5.225258 1.351425 3.585383 3.725968 3.282243 17 C 6.219611 3.611941 3.610837 2.754451 3.633503 18 C 2.535012 6.261033 9.942719 4.323627 5.696867 19 C 6.536646 2.337056 2.342687 4.862691 4.317431 20 C 7.373750 4.107473 2.352159 4.144168 4.593007 21 C 5.820241 3.388064 5.775657 4.225219 1.341434 22 C 1.715279 6.012147 10.129818 5.047045 5.833051 23 C 7.480530 3.588225 1.340397 4.991881 4.852344 24 C 3.981055 7.642353 11.096883 5.128687 6.701490 25 C 7.009122 4.999209 6.173542 4.079868 2.086760 26 C 4.698480 8.732785 12.401806 6.498241 7.843883 27 C 4.972889 8.058309 11.025085 4.852190 6.793340 28 C 6.073750 10.007896 13.503528 7.428429 8.888749 29 C 6.290312 9.423214 12.245555 6.034658 7.973793 30 C 6.755957 10.316576 13.431542 7.228130 8.945359 31 C 8.189653 11.715501 14.696638 8.467237 10.207270 32 H 2.789403 2.388159 6.068939 3.304411 4.041779 33 H 3.266420 3.868709 7.410777 2.536659 2.078903 34 H 3.217468 2.282731 6.429205 3.350222 2.061179 35 H 4.400466 4.968935 6.901807 2.509197 5.191927 36 H 4.818619 3.952688 5.428863 3.121373 5.134179 37 H 3.891817 4.675995 7.063255 3.836998 5.915729 38 H 5.159585 4.537282 6.319984 0.973348 2.547327 39 H 6.418939 4.489454 4.494670 2.348246 3.909383 40 H 6.954115 2.580211 2.608368 5.832392 4.986639 41 H 8.326052 5.190393 2.590282 4.773605 5.423574 42 H 5.677798 2.970100 5.834017 4.872667 2.128585 43 H 2.451418 6.819075 11.090082 6.079139 6.630852 44 H 7.964972 5.998309 6.591636 4.683071 3.127526 45 H 4.424147 8.706177 12.639473 6.988154 8.073408 46 H 4.904787 7.434319 10.098651 3.923817 6.121345 47 H 6.774657 10.869776 14.500039 8.468440 9.801734 48 H 7.116456 9.900801 12.364543 6.202483 8.289266 6 7 8 9 10 6 N 0.000000 7 N 5.225434 0.000000 8 N 7.050264 2.253771 0.000000 9 N 7.614864 10.960911 13.052530 0.000000 10 C 3.212908 2.969904 4.411954 10.375054 0.000000 11 C 2.488290 4.469064 5.834418 10.046979 1.555570 12 C 3.591461 2.427743 3.601603 10.460652 1.547727 13 C 4.647700 3.294067 4.151034 11.797956 1.531820 14 C 2.992494 5.403147 6.895973 10.063024 2.546810 15 C 1.296341 4.946026 6.476621 8.869424 2.534462 16 C 5.514792 4.082709 4.243427 12.911777 2.561603 17 C 5.450040 3.618990 4.525363 12.160081 2.551318 18 C 1.380656 6.098939 7.853620 6.862625 4.405110 19 C 6.840176 4.972830 4.702741 14.201574 3.854646 20 C 6.787300 4.587855 4.959808 13.510340 3.842454 21 C 6.101932 2.198886 1.322851 12.519059 3.526166 22 C 2.315796 6.493483 7.948844 7.761809 4.760198 23 C 7.360924 5.157960 5.022079 14.445948 4.320771 24 C 2.460633 6.875649 8.792453 5.387740 5.527067 25 C 6.532795 1.321996 1.355530 12.113507 4.072693 26 C 3.739857 8.073563 9.903206 4.831537 6.815539 27 C 2.842064 6.699925 8.797647 4.832293 5.589377 28 C 4.878064 8.966167 10.884468 3.509092 7.921489 29 C 4.226360 7.747412 9.885719 3.508812 6.890442 30 C 5.071044 8.819365 10.875566 2.595989 7.952718 31 C 6.474991 9.978999 12.060962 1.158047 9.282909 32 H 3.328711 4.933701 5.913528 10.941317 2.140811 33 H 3.035565 2.721101 4.204858 9.490067 2.159683 34 H 3.997287 3.302533 3.914459 11.068210 2.200613 35 H 2.751941 5.337235 7.093653 9.272349 2.809935 36 H 4.032509 5.492118 6.787122 11.025426 2.769148 37 H 3.215169 6.409176 7.848724 10.085241 3.494352 38 H 3.798427 2.055022 4.152586 9.742283 1.936751 39 H 5.212525 3.575997 4.907010 11.446031 2.725054 40 H 7.583228 5.776683 5.184872 15.052251 4.715167 41 H 7.523279 5.202285 5.604269 13.909068 4.717950 42 H 6.401578 3.226319 2.155171 13.074883 3.916594 43 H 3.358697 7.324085 8.676490 7.724961 5.770660 44 H 7.265916 2.101911 2.150991 12.362652 4.910834 45 H 4.092500 8.464375 10.136129 5.635979 7.100382 46 H 2.469758 5.934798 8.094410 5.651522 4.806307 47 H 5.842821 9.923031 11.779194 3.488882 8.902551 48 H 4.861649 7.895995 10.097185 3.487791 7.224972 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521242 2.530145 0.000000 14 C 1.530757 3.902238 3.059859 0.000000 15 C 1.507536 2.889453 3.861675 2.489880 0.000000 16 C 3.167234 3.064975 1.393638 3.840827 4.494067 17 C 3.548588 3.660853 1.395491 3.583348 4.888747 18 C 3.670975 4.425058 5.880441 4.269868 2.216360 19 C 4.441303 4.372700 2.449608 4.854230 5.829409 20 C 4.723096 4.816309 2.436798 4.643020 6.144929 21 C 4.797899 2.527942 3.431136 6.002931 5.393951 22 C 3.914108 4.506134 6.162234 4.777044 2.434726 23 C 5.056845 5.074203 2.788950 5.161950 6.512713 24 C 4.940059 5.572663 7.019696 5.312334 3.585328 25 C 5.598230 3.473854 4.010396 6.515941 6.180182 26 C 6.159293 6.718054 8.317124 6.569313 4.720264 27 C 5.225243 5.824721 7.024818 5.364654 4.127746 28 C 7.354410 7.857626 9.422488 7.643547 5.971441 29 C 6.588624 7.106444 8.299054 6.631687 5.513391 30 C 7.537521 8.025867 9.413644 7.669399 6.301426 31 C 8.921439 9.363841 10.722228 8.981402 7.721564 32 H 1.095001 2.806553 2.643468 2.158924 2.117174 33 H 2.859297 1.092727 3.455212 4.189735 2.642440 34 H 2.721664 1.089878 2.897603 4.203662 3.033418 35 H 2.160560 4.172269 3.510021 1.090488 2.737890 36 H 2.170087 4.239847 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722417 38 H 3.227527 2.449988 2.685905 3.766345 3.750256 39 H 3.735104 3.917192 2.133569 3.577499 4.908419 40 H 5.159416 5.044438 3.426073 5.645904 6.479875 41 H 5.604074 5.735671 3.423559 5.339430 6.999091 42 H 4.941997 2.860815 3.752107 6.229864 5.528744 43 H 4.948868 5.363846 7.158918 5.825760 3.494291 44 H 6.457700 4.456948 4.797619 7.243120 7.037783 45 H 6.334173 6.888143 8.583645 6.863403 4.839152 46 H 4.580894 5.215691 6.173652 4.623052 3.727991 47 H 8.291597 8.765645 10.410306 8.612327 6.866430 48 H 7.060372 7.543602 8.550335 6.972288 6.151225 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634365 6.767527 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756177 1.392117 8.106935 2.428078 0.000000 21 C 3.402120 4.185258 6.870004 4.129213 4.805037 22 C 6.652195 7.247102 1.368375 8.007811 8.521450 23 C 2.362380 2.386051 8.617140 1.386679 1.385388 24 C 7.910924 7.745814 1.475049 9.258179 9.116978 25 C 4.534297 4.153462 7.384587 5.130832 4.785826 26 C 9.125829 9.106616 2.508051 10.487308 10.473692 27 C 8.099327 7.516245 2.484396 9.395455 8.888562 28 C 10.321823 10.101026 3.778910 11.674710 11.479461 29 C 9.422822 8.687781 3.763815 10.700592 10.047394 30 C 10.454174 9.913476 4.266662 11.770941 11.286168 31 C 11.808174 11.139183 5.704587 13.109489 12.500500 32 H 2.765961 3.846648 4.315005 3.985913 4.811553 33 H 4.123123 4.470998 3.659857 5.449166 5.722599 34 H 2.942028 4.210130 4.680886 4.229885 5.209938 35 H 4.551441 3.774427 4.071502 5.567593 4.933466 36 H 3.381180 2.958794 5.335361 4.156247 3.803234 37 H 4.574380 4.589653 4.290032 5.532063 5.540543 38 H 3.962680 2.851453 4.917950 5.012593 4.165491 39 H 3.355064 1.083638 6.547195 3.873177 2.148344 40 H 2.153590 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335533 4.693657 7.095127 3.997530 5.204891 43 H 7.567751 8.282183 2.213694 8.914860 9.544956 44 H 5.408547 4.672759 8.125201 5.877494 5.188384 45 H 9.249254 9.498269 2.735440 10.614097 10.840233 46 H 7.330659 6.551165 2.673433 8.581857 7.912478 47 H 11.257840 11.134427 4.655183 12.619670 12.511552 48 H 9.762016 8.771670 4.633879 10.984097 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837821 0.000000 23 C 4.756515 8.826138 0.000000 24 C 7.934585 2.536670 9.768389 0.000000 25 C 2.091530 7.702337 5.217774 8.162980 0.000000 26 C 9.018396 3.022555 11.072185 1.401370 9.328382 27 C 8.100353 3.766769 9.714152 1.400860 7.980669 28 C 10.094732 4.404357 12.174964 2.421965 10.202557 29 C 9.281164 4.948097 10.948985 2.422034 8.982109 30 C 10.212539 5.203013 12.118534 2.791751 10.044391 31 C 11.474892 6.616761 13.395557 4.229693 11.163356 32 H 4.769731 4.230483 4.838646 5.697222 5.924829 33 H 3.245733 3.817287 6.102043 4.692557 3.888684 34 H 2.642749 4.444861 5.188099 5.972086 4.134698 35 H 6.321319 4.870030 5.694102 4.863488 6.510856 36 H 5.984491 5.798457 4.302504 6.375353 6.461730 37 H 6.875119 4.677802 5.930645 5.330805 7.535779 38 H 3.770856 5.622289 5.056987 5.623111 3.250992 39 H 4.680473 7.217182 3.372256 7.354251 4.238010 40 H 4.581380 8.524505 2.163059 9.986852 5.829499 41 H 5.641813 9.388824 2.141541 9.781188 5.300047 42 H 1.081185 6.861999 4.882201 8.273791 3.152448 43 H 7.557593 1.079923 9.796758 2.941688 8.488387 44 H 3.135873 8.551685 5.751230 8.775036 1.080506 45 H 9.162951 2.726926 11.317271 2.161999 9.694844 46 H 7.455021 4.031114 8.803348 2.146695 7.218971 47 H 10.969166 5.068154 13.169606 3.406309 11.139303 48 H 9.610365 5.890348 11.100754 3.406712 9.086318 26 27 28 29 30 26 C 0.000000 27 C 2.416567 0.000000 28 C 1.385764 2.791378 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407681 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455584 2.455183 1.437942 32 H 6.805513 6.152546 8.075691 7.531564 8.391763 33 H 5.792699 4.971718 6.892147 6.216031 7.073057 34 H 7.002927 6.439717 8.235316 7.760992 8.568235 35 H 6.183887 4.662448 7.124323 5.845803 6.978313 36 H 7.651101 6.349411 8.708752 7.584953 8.678819 37 H 6.461470 5.534591 7.555092 6.775334 7.690700 38 H 6.962003 5.267276 7.824801 6.357229 7.560736 39 H 8.745051 6.945564 9.631531 8.025170 9.310939 40 H 11.157769 10.230839 12.393537 11.562812 12.578043 41 H 11.162445 9.422360 12.094510 10.502150 11.793637 42 H 9.287845 8.600911 10.443797 9.836413 10.691911 43 H 2.916086 4.304260 4.246767 5.302433 5.276897 44 H 9.947152 8.448735 10.720512 9.341225 10.442418 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800989 0.000000 33 H 8.398688 3.329167 0.000000 34 H 9.946930 2.562138 1.782539 0.000000 35 H 8.226894 3.061650 4.269609 4.699688 0.000000 36 H 9.963388 2.502390 4.747985 4.521846 1.777479 37 H 9.003299 2.488096 4.909167 4.831489 1.774752 38 H 8.741214 4.038718 2.568008 3.507108 3.450682 39 H 10.467930 4.301062 4.513783 4.670737 3.444612 40 H 13.943084 4.520718 6.127515 4.696271 6.453725 41 H 12.943850 5.785754 6.577195 6.217366 5.484669 42 H 12.000962 4.678398 3.636469 2.534659 6.707158 43 H 6.618962 5.166568 4.632187 5.206702 5.932627 44 H 11.473274 6.864971 4.778305 5.186494 7.124807 45 H 4.587348 6.825813 5.997144 7.006917 6.639329 46 H 4.600700 5.592612 4.468190 5.939869 3.822034 47 H 2.674356 8.951058 7.786824 9.075370 8.139055 48 H 2.673183 8.067991 6.701719 8.300892 6.074170 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963818 4.801231 0.000000 39 H 3.095574 4.632689 2.389883 0.000000 40 H 4.975482 6.200917 5.988355 4.955792 0.000000 41 H 4.460488 6.230147 4.724756 2.501790 4.297664 42 H 6.205185 6.991455 4.582154 5.346196 4.212469 43 H 6.842707 5.654933 6.600619 8.272141 9.365419 44 H 7.148513 8.296882 3.768039 4.598875 6.604814 45 H 7.950854 6.661219 7.482053 9.248863 11.196743 46 H 5.533310 4.945246 4.346026 5.923683 9.468867 47 H 9.689039 8.460627 8.859053 10.691132 13.301380 48 H 7.840428 7.199045 6.449757 8.003796 11.902866 41 42 43 44 45 41 H 0.000000 42 H 6.127826 0.000000 43 H 10.431206 7.513255 0.000000 44 H 5.502886 4.168881 9.341045 0.000000 45 H 11.600604 9.310650 2.267037 10.392919 0.000000 46 H 8.400484 8.022911 4.774087 7.655423 4.295411 47 H 13.147643 11.271447 4.702729 11.667757 2.461251 48 H 10.446530 10.256110 6.322311 9.330938 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894095 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6621097172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2400. 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 4.22D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2310 1082. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000463 -0.000003562 -0.000002339 2 9 0.000000393 -0.000002438 -0.000000105 3 9 -0.000000462 0.000001286 0.000000587 4 8 -0.000000427 0.000001364 0.000000466 5 7 -0.000000614 -0.000001288 0.000002765 6 7 0.000000298 -0.000000675 -0.000001214 7 7 -0.000000458 -0.000000607 0.000003305 8 7 -0.000000677 -0.000001842 0.000004407 9 7 -0.000000595 0.000002713 -0.000001097 10 6 0.000000425 -0.000000090 0.000000649 11 6 0.000000086 -0.000000156 -0.000001360 12 6 0.000000405 -0.000001085 0.000001305 13 6 -0.000000458 0.000000407 -0.000000112 14 6 -0.000000010 0.000000774 -0.000002853 15 6 0.000000357 -0.000000650 -0.000001613 16 6 0.000000395 -0.000000815 0.000000499 17 6 -0.000000458 0.000001967 0.000000699 18 6 0.000000109 -0.000001065 -0.000001870 19 6 -0.000000228 -0.000000590 -0.000000125 20 6 -0.000000605 0.000002194 0.000000785 21 6 0.000001232 -0.000001565 0.000004405 22 6 0.000000952 -0.000002496 -0.000001727 23 6 0.000000136 0.000000979 0.000000670 24 6 0.000000241 -0.000000415 -0.000001626 25 6 0.000000101 0.000001007 0.000006591 26 6 0.000000508 -0.000001032 -0.000002119 27 6 -0.000000329 0.000001382 -0.000001186 28 6 -0.000000095 -0.000000489 -0.000001715 29 6 -0.000000373 0.000002019 -0.000000656 30 6 0.000000057 0.000001335 -0.000001531 31 6 -0.000000328 0.000002177 -0.000001214 32 1 0.000000505 -0.000001513 -0.000001903 33 1 0.000000150 -0.000001411 0.000001763 34 1 0.000000324 -0.000002664 0.000000905 35 1 -0.000000246 0.000002046 -0.000002370 36 1 -0.000000131 0.000001488 -0.000002690 37 1 0.000000100 0.000000684 -0.000004067 38 1 -0.000000433 0.000001640 0.000001926 39 1 -0.000000538 0.000002917 0.000000947 40 1 0.000000419 -0.000001608 0.000000176 41 1 -0.000000782 0.000003488 0.000001010 42 1 0.000000209 -0.000003121 0.000003441 43 1 0.000000988 -0.000003635 -0.000002134 44 1 -0.000000617 0.000000973 0.000006196 45 1 0.000000610 -0.000002439 -0.000002365 46 1 -0.000000276 0.000001973 -0.000000726 47 1 0.000000364 -0.000000994 -0.000002171 48 1 -0.000000685 0.000003428 -0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006591 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 0.000000707 RMS 0.000000118 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= 4.46D-11 DEPred=-2.47D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.75789684D-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: 0.29792 0.70208 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 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 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 -0.00000 -0.00000 1.88193 A21 1.92745 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 -0.00000 0.00000 1.89919 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 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0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 0.00000 -0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 0.00000 -0.00000 0.00000 2.10250 A77 2.09384 -0.00000 -0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 -0.00000 -0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09170 -0.00000 -0.00000 0.00000 -0.00000 2.09169 A84 3.14173 0.00000 0.00000 -0.00000 0.00000 3.14173 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 -3.13837 0.00000 0.00000 -0.00000 -0.00000 -3.13837 D3 -0.00612 -0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D4 3.12662 -0.00000 -0.00001 0.00000 -0.00001 3.12661 D5 -2.90018 0.00000 0.00000 0.00000 0.00000 -2.90018 D6 -0.82132 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13231 D26 0.01601 -0.00000 -0.00001 -0.00000 -0.00001 0.01601 D27 -3.13318 -0.00000 -0.00000 0.00000 0.00000 -3.13318 D28 -0.00733 0.00000 0.00001 0.00000 0.00001 -0.00732 D29 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92888 0.00000 0.00000 -0.00000 0.00000 -0.92888 D31 1.22447 0.00000 0.00000 -0.00000 0.00000 1.22447 D32 -3.00921 0.00000 0.00000 -0.00000 0.00000 -3.00921 D33 -2.99496 -0.00000 0.00000 -0.00000 -0.00000 -2.99496 D34 -0.84162 -0.00000 0.00000 -0.00000 -0.00000 -0.84162 D35 1.20789 -0.00000 0.00000 -0.00000 -0.00000 1.20789 D36 1.16506 0.00000 0.00000 -0.00000 0.00000 1.16506 D37 -2.96478 -0.00000 0.00000 -0.00000 0.00000 -2.96478 D38 -0.91527 0.00000 0.00000 -0.00000 0.00000 -0.91527 D39 1.29054 -0.00000 -0.00000 -0.00000 -0.00000 1.29053 D40 -0.78989 -0.00000 -0.00001 -0.00000 -0.00001 -0.78989 D41 -2.90116 -0.00000 -0.00001 -0.00000 -0.00001 -2.90117 D42 -2.94490 -0.00000 -0.00000 -0.00000 -0.00000 -2.94490 D43 1.25787 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0.00000 -0.00000 0.00300 D80 -3.13697 -0.00000 -0.00000 0.00000 -0.00000 -3.13697 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 -0.00000 -0.00000 0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D86 -3.12665 0.00000 0.00001 -0.00000 0.00000 -3.12664 D87 3.13890 0.00000 -0.00000 0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95719 0.00000 0.00004 -0.00000 0.00004 -2.95715 D90 0.18447 0.00000 0.00004 -0.00000 0.00004 0.18451 D91 0.19255 0.00000 0.00005 -0.00000 0.00004 0.19259 D92 -2.94897 0.00000 0.00005 -0.00001 0.00004 -2.94893 D93 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14104 D94 -0.00141 -0.00000 0.00000 -0.00000 0.00000 -0.00141 D95 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 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 -0.00070 D99 -0.00206 -0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 -0.00000 0.00000 3.14039 D101 -3.13348 0.00000 0.00000 -0.00000 0.00000 -3.13348 D102 0.02107 0.00000 0.00001 -0.00000 0.00000 0.02107 D103 0.00804 -0.00000 0.00000 -0.00000 0.00000 0.00804 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12059 D105 3.13519 -0.00000 -0.00000 0.00000 -0.00000 3.13519 D106 -0.00353 -0.00000 -0.00000 0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12438 0.00000 -0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01067 D113 0.00105 0.00000 0.00000 -0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 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 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.823453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550567 2.613066 2 9 0 -3.555508 -0.924502 1.740371 3 9 0 -6.938733 -0.986767 -1.491340 4 8 0 -0.783482 0.306947 -1.221737 5 7 0 -2.203948 2.004666 0.784567 6 7 0 1.569245 -1.036886 0.238651 7 7 0 -1.994792 2.742645 -0.325207 8 7 0 -3.829934 3.466251 0.764808 9 7 0 8.696938 0.780159 -1.731247 10 6 0 -1.506684 -0.179437 -0.116626 11 6 0 -0.867545 -1.537784 0.291037 12 6 0 -1.387874 0.834096 1.047029 13 6 0 -2.976267 -0.397494 -0.489792 14 6 0 -0.783493 -2.491100 -0.903678 15 6 0 0.498767 -1.349435 0.899628 16 6 0 -3.934637 -0.764448 0.453129 17 6 0 -3.420279 -0.237460 -1.803047 18 6 0 2.669163 -0.932604 1.066609 19 6 0 -5.270054 -0.968574 0.152851 20 6 0 -4.752031 -0.433261 -2.158135 21 6 0 -3.306813 2.438546 1.412960 22 6 0 2.416286 -1.173657 2.389634 23 6 0 -5.651807 -0.795550 -1.168969 24 6 0 3.973955 -0.574158 0.479409 25 6 0 -2.993651 3.608027 -0.292542 26 6 0 5.158126 -0.666355 1.223100 27 6 0 4.034361 -0.132084 -0.848496 28 6 0 6.375396 -0.316885 0.660544 29 6 0 5.247182 0.218395 -1.422432 30 6 0 6.421059 0.127664 -0.666456 31 6 0 7.681728 0.489080 -1.256175 32 1 0 -1.519433 -1.969352 1.057731 33 1 0 -0.343566 1.144354 1.131961 34 1 0 -1.718985 0.407363 1.993654 35 1 0 -0.125214 -2.073248 -1.666063 36 1 0 -1.773567 -2.651006 -1.336580 37 1 0 -0.383518 -3.455323 -0.583062 38 1 0 -1.026598 1.241788 -1.341633 39 1 0 -2.695066 0.039500 -2.559109 40 1 0 -5.980300 -1.249150 0.920329 41 1 0 -5.093593 -0.310044 -3.178665 42 1 0 -3.674893 1.985472 2.323017 43 1 0 3.095591 -1.143327 3.228597 44 1 0 -3.115193 4.364809 -1.054121 45 1 0 5.135381 -1.024826 2.246392 46 1 0 3.117517 -0.064916 -1.422035 47 1 0 7.289588 -0.391431 1.238442 48 1 0 5.290860 0.562683 -2.449590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531222 4.239656 6.295513 0.000000 5 N 4.975511 3.364566 6.045380 2.987512 0.000000 6 N 2.561245 5.341431 8.682227 3.077978 4.877094 7 N 5.885788 4.488922 6.301661 2.864204 1.349058 8 N 7.045060 4.506190 5.880834 4.817513 2.186425 9 N 9.345237 12.848363 15.737019 9.505887 11.254245 10 C 3.802581 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351363 2.387172 3.818180 12 C 3.569803 2.876114 6.369529 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826808 14 C 3.953230 4.138755 6.363595 2.816066 5.007971 15 C 1.744557 4.162278 7.820784 2.981268 4.309048 16 C 5.225260 1.351425 3.585384 3.725968 3.282245 17 C 6.219613 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261034 9.942721 4.323630 5.696868 19 C 6.536648 2.337056 2.342687 4.862691 4.317433 20 C 7.373752 4.107473 2.352159 4.144167 4.593007 21 C 5.820247 3.388088 5.775688 4.225227 1.341433 22 C 1.715279 6.012150 10.129821 5.047050 5.833056 23 C 7.480531 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642355 11.096885 5.128690 6.701488 25 C 7.009129 4.999225 6.173566 4.079875 2.086759 26 C 4.698480 8.732791 12.401808 6.498251 7.843902 27 C 4.972888 8.058305 11.025086 4.852183 6.793312 28 C 6.073749 10.007901 13.503532 7.428438 8.888763 29 C 6.290311 9.423211 12.245558 6.034653 7.973766 30 C 6.755956 10.316577 13.431545 7.228132 8.945353 31 C 8.189652 11.715501 14.696642 8.467239 10.207262 32 H 2.789400 2.388160 6.068941 3.304411 4.041781 33 H 3.266424 3.868708 7.410777 2.536666 2.078904 34 H 3.217481 2.282726 6.429195 3.350222 2.061178 35 H 4.400461 4.968937 6.901812 2.509197 5.191927 36 H 4.818616 3.952690 5.428865 3.121369 5.134177 37 H 3.891812 4.675994 7.063256 3.836998 5.915729 38 H 5.159590 4.537284 6.319985 0.973348 2.547324 39 H 6.418939 4.489454 4.494670 2.348243 3.909379 40 H 6.954116 2.580209 2.608369 5.832392 4.986641 41 H 8.326054 5.190393 2.590282 4.773604 5.423573 42 H 5.677805 2.970132 5.834053 4.872677 2.128586 43 H 2.451420 6.819078 11.090085 6.079143 6.630856 44 H 7.964979 5.998323 6.591661 4.683077 3.127525 45 H 4.424147 8.706186 12.639474 6.988167 8.073444 46 H 4.904786 7.434310 10.098652 3.923799 6.121295 47 H 6.774656 10.869784 14.500043 8.468452 9.801760 48 H 7.116454 9.900794 12.364545 6.202472 8.289223 6 7 8 9 10 6 N 0.000000 7 N 5.225433 0.000000 8 N 7.050264 2.253771 0.000000 9 N 7.614864 10.960903 13.052506 0.000000 10 C 3.212908 2.969902 4.411968 10.375053 0.000000 11 C 2.488290 4.469063 5.834431 10.046981 1.555569 12 C 3.591462 2.427744 3.601604 10.460648 1.547727 13 C 4.647702 3.294064 4.151060 11.797957 1.531821 14 C 2.992495 5.403144 6.895990 10.063030 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514793 4.082709 4.243456 12.911777 2.561604 17 C 5.450042 3.618985 4.525392 12.160084 2.551318 18 C 1.380655 6.098941 7.853616 6.862625 4.405111 19 C 6.840178 4.972828 4.702776 14.201575 3.854647 20 C 6.787302 4.587851 4.959844 13.510343 3.842455 21 C 6.101932 2.198886 1.322851 12.519038 3.526178 22 C 2.315797 6.493489 7.948841 7.761807 4.760201 23 C 7.360925 5.157957 5.022117 14.445950 4.320771 24 C 2.460633 6.875648 8.792443 5.387740 5.527067 25 C 6.532795 1.321996 1.355529 12.113488 4.072702 26 C 3.739853 8.073585 9.903217 4.831537 6.815545 27 C 2.842069 6.699895 8.797608 4.832293 5.589370 28 C 4.878061 8.966185 10.884473 3.509092 7.921494 29 C 4.226364 7.747383 9.885678 3.508811 6.890436 30 C 5.071045 8.819360 10.875548 2.595989 7.952718 31 C 6.474992 9.978992 12.060940 1.158047 9.282909 32 H 3.328711 4.933700 5.913544 10.941318 2.140811 33 H 3.035565 2.721107 4.204851 9.490064 2.159684 34 H 3.997292 3.302533 3.914456 11.068211 2.200611 35 H 2.751940 5.337232 7.093669 9.272353 2.809935 36 H 4.032509 5.492112 6.787144 11.025431 2.769146 37 H 3.215172 6.409173 7.848741 10.085252 3.494352 38 H 3.798427 2.055017 4.152592 9.742282 1.936750 39 H 5.212525 3.575989 4.907033 11.446033 2.725052 40 H 7.583229 5.776683 5.184907 15.052251 4.715167 41 H 7.523281 5.202279 5.604303 13.909073 4.717950 42 H 6.401578 3.226319 2.155171 13.074862 3.916608 43 H 3.358696 7.324091 8.676484 7.724956 5.770662 44 H 7.265915 2.101911 2.150991 12.362631 4.910842 45 H 4.092493 8.464415 10.136160 5.635981 7.100392 46 H 2.469767 5.934740 8.094350 5.651522 4.806292 47 H 5.842818 9.923061 11.779211 3.488884 8.902559 48 H 4.861654 7.895946 10.097126 3.487790 7.224961 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507537 2.889455 3.861676 2.489880 0.000000 16 C 3.167235 3.064974 1.393639 3.840828 4.494068 17 C 3.548589 3.660851 1.395490 3.583350 4.888748 18 C 3.670975 4.425061 5.880443 4.269868 2.216360 19 C 4.441304 4.372698 2.449608 4.854232 5.829410 20 C 4.723097 4.816308 2.436798 4.643022 6.144930 21 C 4.797910 2.527942 3.431159 6.002946 5.393955 22 C 3.914108 4.506140 6.162236 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161952 6.512714 24 C 4.940059 5.572664 7.019698 5.312335 3.585327 25 C 5.598238 3.473855 4.010413 6.515953 6.180185 26 C 6.159289 6.718071 8.317130 6.569301 4.720261 27 C 5.225248 5.824702 7.024815 5.364673 4.127749 28 C 7.354408 7.857639 9.422493 7.643539 5.971439 29 C 6.588629 7.106427 8.299052 6.631705 5.513393 30 C 7.537523 8.025865 9.413646 7.669404 6.301427 31 C 8.921441 9.363838 10.722230 8.981408 7.721564 32 H 1.095001 2.806553 2.643469 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189736 2.642439 34 H 2.721663 1.089878 2.897596 4.203661 3.033423 35 H 2.160560 4.172269 3.510024 1.090488 2.737888 36 H 2.170087 4.239846 2.691069 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722419 38 H 3.227527 2.449987 2.685905 3.766345 3.750256 39 H 3.735103 3.917189 2.133568 3.577499 4.908419 40 H 5.159417 5.044437 3.426072 5.645905 6.479876 41 H 5.604076 5.735669 3.423559 5.339432 6.999093 42 H 4.942012 2.860816 3.752133 6.229884 5.528750 43 H 4.948869 5.363852 7.158921 5.825760 3.494291 44 H 6.457707 4.456949 4.797635 7.243131 7.037786 45 H 6.334166 6.888172 8.583652 6.863379 4.839146 46 H 4.580903 5.215654 6.173645 4.623088 3.727997 47 H 8.291593 8.765666 10.410313 8.612312 6.866427 48 H 7.060379 7.543573 8.550330 6.972316 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767529 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402148 4.185282 6.870000 4.129244 4.805065 22 C 6.652197 7.247105 1.368375 8.007814 8.521453 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910925 7.745816 1.475049 9.258181 9.116980 25 C 4.534316 4.153482 7.384585 5.130854 4.785849 26 C 9.125833 9.106621 2.508050 10.487312 10.473695 27 C 8.099324 7.516244 2.484396 9.395454 8.888563 28 C 10.321827 10.101031 3.778910 11.674714 11.479465 29 C 9.422819 8.687782 3.763815 10.700592 10.047396 30 C 10.454175 9.913479 4.266661 11.770943 11.286171 31 C 11.808175 11.139186 5.704587 13.109491 12.500504 32 H 2.765963 3.846649 4.315004 3.985915 4.811554 33 H 4.123122 4.471000 3.659858 5.449165 5.722601 34 H 2.942019 4.210123 4.680894 4.229876 5.209930 35 H 4.551444 3.774432 4.071499 5.567597 4.933470 36 H 3.381181 2.958793 5.335361 4.156249 3.803234 37 H 4.574380 4.589653 4.290033 5.532063 5.540543 38 H 3.962681 2.851453 4.917952 5.012593 4.165491 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335567 4.693683 7.095123 3.997568 5.204923 43 H 7.567753 8.282185 2.213694 8.914862 9.544959 44 H 5.408565 4.672778 8.125199 5.877514 5.188407 45 H 9.249260 9.498274 2.735439 10.614101 10.840236 46 H 7.330653 6.551162 2.673434 8.581853 7.912478 47 H 11.257846 11.134433 4.655182 12.619675 12.511557 48 H 9.762011 8.771669 4.633879 10.984095 10.096361 21 22 23 24 25 21 C 0.000000 22 C 6.837819 0.000000 23 C 4.756546 8.826140 0.000000 24 C 7.934576 2.536670 9.768391 0.000000 25 C 2.091530 7.702337 5.217797 8.162973 0.000000 26 C 9.018407 3.022557 11.072188 1.401369 9.328397 27 C 8.100319 3.766766 9.714152 1.400860 7.980632 28 C 10.094736 4.404357 12.174968 2.421965 10.202566 29 C 9.281129 4.948094 10.948986 2.422034 8.982071 30 C 10.212524 5.203011 12.118536 2.791751 10.044377 31 C 11.474874 6.616759 13.395560 4.229693 11.163339 32 H 4.769746 4.230482 4.838648 5.697222 5.924839 33 H 3.245725 3.817289 6.102043 4.692558 3.888683 34 H 2.642746 4.444872 5.188090 5.972092 4.134697 35 H 6.321333 4.870028 5.694106 4.863487 6.510867 36 H 5.984510 5.798457 4.302506 6.375353 6.461743 37 H 6.875133 4.677802 5.930645 5.330809 7.535789 38 H 3.770861 5.622293 5.056986 5.623112 3.250997 39 H 4.680491 7.217183 3.372257 7.354252 4.238026 40 H 4.581410 8.524506 2.163060 9.986853 5.829519 41 H 5.641840 9.388827 2.141541 9.781191 5.300070 42 H 1.081185 6.861996 4.882237 8.273782 3.152447 43 H 7.557588 1.079923 9.796760 2.941685 8.488384 44 H 3.135873 8.551685 5.751253 8.775029 1.080506 45 H 9.162979 2.726930 11.317273 2.161999 9.694879 46 H 7.454968 4.031110 8.803347 2.146696 7.218909 47 H 10.969182 5.068155 13.169610 3.406309 11.139326 48 H 9.610314 5.890343 11.100754 3.406712 9.086259 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805509 6.152551 8.075687 7.531569 8.391764 33 H 5.792719 4.971695 6.892162 6.216011 7.073055 34 H 7.002948 6.439705 8.235333 7.760981 8.568239 35 H 6.183874 4.662467 7.124313 5.845821 6.978317 36 H 7.651090 6.349428 8.708744 7.584969 8.678823 37 H 6.461454 5.534621 7.555082 6.775362 7.690709 38 H 6.962017 5.267259 7.824812 6.357215 7.560736 39 H 8.745054 6.945562 9.631535 8.025170 9.310942 40 H 11.157771 10.230837 12.393540 11.562810 12.578044 41 H 11.162448 9.422362 12.094515 10.502154 11.793642 42 H 9.287854 8.600880 10.443800 9.836380 10.691896 43 H 2.916089 4.304252 4.246766 5.302424 5.276892 44 H 9.947168 8.448696 10.720523 9.341185 10.442403 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398685 3.329164 0.000000 34 H 9.946932 2.562137 1.782539 0.000000 35 H 8.226899 3.061649 4.269611 4.699688 0.000000 36 H 9.963393 2.502391 4.747985 4.521843 1.777480 37 H 9.003309 2.488095 4.909168 4.831489 1.774752 38 H 8.741213 4.038719 2.568014 3.507107 3.450683 39 H 10.467932 4.301062 4.513785 4.670729 3.444616 40 H 13.943085 4.520719 6.127513 4.696261 6.453728 41 H 12.943855 5.785756 6.577198 6.217358 5.484674 42 H 12.000943 4.678417 3.636459 2.534657 6.707175 43 H 6.618956 5.166568 4.632188 5.206714 5.932625 44 H 11.473256 6.864981 4.778306 5.186493 7.124818 45 H 4.587349 6.825803 5.997179 7.006951 6.639304 46 H 4.600700 5.592622 4.468146 5.939842 3.822074 47 H 2.674357 8.951052 7.786849 9.075395 8.139038 48 H 2.673183 8.067998 6.701687 8.300871 6.074199 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963816 4.801232 0.000000 39 H 3.095572 4.632689 2.389881 0.000000 40 H 4.975484 6.200916 5.988356 4.955792 0.000000 41 H 4.460488 6.230148 4.724756 2.501792 4.297665 42 H 6.205209 6.991473 4.582160 5.346216 4.212507 43 H 6.842707 5.654934 6.600623 8.272142 9.365420 44 H 7.148525 8.296892 3.768044 4.598891 6.604833 45 H 7.950831 6.661184 7.482075 9.248867 11.196746 46 H 5.533342 4.945299 4.345990 5.923679 9.468862 47 H 9.689025 8.460607 8.859071 10.691137 13.301383 48 H 7.840454 7.199087 6.449731 8.003794 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127855 0.000000 43 H 10.431209 7.513249 0.000000 44 H 5.502909 4.168881 9.341043 0.000000 45 H 11.600606 9.310676 2.267049 10.392955 0.000000 46 H 8.400486 8.022863 4.774079 7.655358 4.295411 47 H 13.147647 11.271460 4.702731 11.667782 2.461252 48 H 10.446534 10.256063 6.322301 9.330875 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610303939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1096. 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 1096. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2356 2249. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000817 -0.000003155 -0.000001980 2 9 0.000000447 -0.000002427 -0.000000207 3 9 -0.000000403 0.000001282 0.000000587 4 8 -0.000000346 0.000001471 0.000000736 5 7 -0.000000199 -0.000001051 0.000003038 6 7 0.000000047 -0.000000273 -0.000001646 7 7 -0.000000227 0.000000158 0.000004122 8 7 -0.000000278 -0.000001286 0.000005390 9 7 -0.000000567 0.000002750 -0.000001082 10 6 -0.000000134 -0.000000038 0.000000250 11 6 0.000000105 -0.000000395 -0.000001556 12 6 0.000000227 -0.000001342 0.000001464 13 6 -0.000000320 0.000000328 0.000000347 14 6 -0.000000034 0.000001024 -0.000002764 15 6 0.000000336 -0.000001074 -0.000001695 16 6 0.000000403 -0.000000759 -0.000000003 17 6 -0.000000262 0.000001915 0.000000938 18 6 0.000000343 -0.000001118 -0.000001647 19 6 0.000000172 -0.000000622 0.000000330 20 6 -0.000000437 0.000002303 0.000000658 21 6 0.000000439 -0.000002179 0.000003957 22 6 0.000000639 -0.000002784 -0.000001807 23 6 -0.000000271 0.000000926 0.000000611 24 6 0.000000231 -0.000000284 -0.000001615 25 6 -0.000000199 0.000000132 0.000005113 26 6 0.000000344 -0.000001115 -0.000001943 27 6 -0.000000241 0.000001283 -0.000001083 28 6 0.000000163 -0.000000363 -0.000001711 29 6 -0.000000464 0.000002076 -0.000001005 30 6 -0.000000297 0.000001257 -0.000001299 31 6 -0.000000033 0.000002154 -0.000001345 32 1 0.000000456 -0.000001431 -0.000001942 33 1 0.000000179 -0.000001440 0.000001615 34 1 0.000000474 -0.000002585 0.000000981 35 1 -0.000000269 0.000001994 -0.000002390 36 1 -0.000000084 0.000001480 -0.000002666 37 1 0.000000126 0.000000661 -0.000004031 38 1 -0.000000389 0.000001515 0.000001854 39 1 -0.000000670 0.000002897 0.000000824 40 1 0.000000302 -0.000001605 0.000000070 41 1 -0.000000804 0.000003484 0.000000965 42 1 0.000000400 -0.000003109 0.000003383 43 1 0.000000884 -0.000003715 -0.000002093 44 1 -0.000000610 0.000001075 0.000006200 45 1 0.000000627 -0.000002328 -0.000002442 46 1 -0.000000354 0.000001910 -0.000000756 47 1 0.000000363 -0.000000933 -0.000002181 48 1 -0.000000633 0.000003337 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001708 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 0.000000076 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= 3.23D-11 DEPred=-6.82D-11 R=-4.73D-01 Trust test=-4.73D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.16119803D-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: 0.58807 0.41193 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 -0.00000 0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 -0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 0.00000 -0.00000 0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91335 0.00000 -0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 0.00000 1.88193 A21 1.92746 0.00000 -0.00000 0.00000 -0.00000 1.92746 A22 1.89919 0.00000 -0.00000 0.00000 0.00000 1.89919 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 -0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 0.00000 -0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 -0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91863 0.00000 -0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 0.00000 -0.00000 1.89555 A36 1.98878 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0.00000 1.92503 A55 2.13964 0.00000 -0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 0.00000 1.92125 A58 2.10963 0.00000 -0.00000 0.00000 -0.00000 2.10963 A59 2.25226 -0.00000 0.00000 -0.00000 0.00000 2.25226 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 0.00000 0.00000 -0.00000 0.00000 2.08191 A62 2.13463 -0.00000 -0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08540 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A65 2.07988 0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 0.00000 -0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 0.00000 -0.00000 -0.00000 -0.00000 2.07695 A72 2.10572 0.00000 0.00000 -0.00000 0.00000 2.10572 A73 2.07696 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.649103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550566 2.613066 2 9 0 -3.555512 -0.924509 1.740367 3 9 0 -6.938730 -0.986757 -1.491352 4 8 0 -0.783479 0.306951 -1.221730 5 7 0 -2.203949 2.004662 0.784577 6 7 0 1.569245 -1.036891 0.238650 7 7 0 -1.994789 2.742647 -0.325192 8 7 0 -3.829937 3.466246 0.764817 9 7 0 8.696934 0.780160 -1.731255 10 6 0 -1.506684 -0.179437 -0.116623 11 6 0 -0.867545 -1.537786 0.291037 12 6 0 -1.387876 0.834092 1.047036 13 6 0 -2.976266 -0.397492 -0.489793 14 6 0 -0.783493 -2.491098 -0.903680 15 6 0 0.498767 -1.349438 0.899628 16 6 0 -3.934638 -0.764449 0.453125 17 6 0 -3.420274 -0.237453 -1.803047 18 6 0 2.669163 -0.932606 1.066608 19 6 0 -5.270054 -0.968572 0.152843 20 6 0 -4.752026 -0.433251 -2.158140 21 6 0 -3.306818 2.438538 1.412967 22 6 0 2.416286 -1.173656 2.389634 23 6 0 -5.651805 -0.795542 -1.168977 24 6 0 3.973955 -0.574160 0.479407 25 6 0 -2.993650 3.608028 -0.292529 26 6 0 5.158123 -0.666325 1.223107 27 6 0 4.034364 -0.132118 -0.848508 28 6 0 6.375392 -0.316855 0.660550 29 6 0 5.247184 0.218360 -1.422447 30 6 0 6.421057 0.127661 -0.666461 31 6 0 7.681725 0.489079 -1.256182 32 1 0 -1.519433 -1.969355 1.057730 33 1 0 -0.343568 1.144349 1.131972 34 1 0 -1.718988 0.407355 1.993659 35 1 0 -0.125215 -2.073244 -1.666066 36 1 0 -1.773568 -2.651006 -1.336581 37 1 0 -0.383516 -3.455322 -0.583067 38 1 0 -1.026594 1.241792 -1.341624 39 1 0 -2.695060 0.039510 -2.559108 40 1 0 -5.980302 -1.249150 0.920319 41 1 0 -5.093586 -0.310029 -3.178670 42 1 0 -3.674900 1.985460 2.323020 43 1 0 3.095590 -1.143326 3.228597 44 1 0 -3.115188 4.364813 -1.054104 45 1 0 5.135376 -1.024768 2.246409 46 1 0 3.117522 -0.064974 -1.422054 47 1 0 7.289581 -0.391376 1.238455 48 1 0 5.290864 0.562624 -2.449613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445130 0.000000 3 F 8.740849 4.679107 0.000000 4 O 4.531217 4.239655 6.295513 0.000000 5 N 4.975505 3.364566 6.045378 2.987512 0.000000 6 N 2.561245 5.341434 8.682227 3.077975 4.877096 7 N 5.885780 4.488922 6.301661 2.864205 1.349057 8 N 7.045055 4.506188 5.880827 4.817512 2.186425 9 N 9.345238 12.848365 15.737012 9.505881 11.254247 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351364 2.387171 3.818180 12 C 3.569797 2.876114 6.369528 2.406340 1.450895 13 C 4.990131 2.363659 4.129343 2.416669 2.826807 14 C 3.953232 4.138753 6.363595 2.816067 5.007971 15 C 1.744557 4.162281 7.820785 2.981265 4.309048 16 C 5.225262 1.351425 3.585384 3.725968 3.282244 17 C 6.219612 3.611942 3.610837 2.754450 3.633501 18 C 2.535012 6.261038 9.942721 4.323625 5.696868 19 C 6.536651 2.337056 2.342688 4.862691 4.317431 20 C 7.373753 4.107473 2.352159 4.144168 4.593005 21 C 5.820243 3.388085 5.775682 4.225226 1.341433 22 C 1.715279 6.012153 10.129822 5.047043 5.833051 23 C 7.480534 3.588225 1.340398 4.991880 4.852343 24 C 3.981055 7.642358 11.096884 5.128685 6.701489 25 C 7.009122 4.999224 6.173563 4.079875 2.086759 26 C 4.698481 8.732791 12.401807 6.498240 7.843888 27 C 4.972889 8.058311 11.025083 4.852184 6.793331 28 C 6.073749 10.007901 13.503529 7.428428 8.888752 29 C 6.290312 9.423216 12.245553 6.034653 7.973782 30 C 6.755957 10.316579 13.431541 7.228126 8.945355 31 C 8.189653 11.715504 14.696636 8.467234 10.207264 32 H 2.789401 2.388161 6.068945 3.304412 4.041780 33 H 3.266415 3.868708 7.410776 2.536665 2.078904 34 H 3.217478 2.282726 6.429195 3.350222 2.061178 35 H 4.400464 4.968935 6.901809 2.509198 5.191927 36 H 4.818618 3.952686 5.428866 3.121374 5.134178 37 H 3.891815 4.675994 7.063258 3.836998 5.915729 38 H 5.159584 4.537284 6.319984 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348243 3.909378 40 H 6.954121 2.580209 2.608369 5.832392 4.986639 41 H 8.326055 5.190393 2.590282 4.773604 5.423571 42 H 5.677802 2.970127 5.834045 4.872675 2.128586 43 H 2.451420 6.819081 11.090086 6.079136 6.630851 44 H 7.964971 5.998323 6.591658 4.683078 3.127525 45 H 4.424147 8.706185 12.639475 6.988155 8.073418 46 H 4.904787 7.434318 10.098648 3.923808 6.121329 47 H 6.774656 10.869783 14.500040 8.468440 9.801740 48 H 7.116455 9.900801 12.364538 6.202476 8.289250 6 7 8 9 10 6 N 0.000000 7 N 5.225434 0.000000 8 N 7.050266 2.253771 0.000000 9 N 7.614864 10.960899 13.052507 0.000000 10 C 3.212909 2.969903 4.411966 10.375051 0.000000 11 C 2.488290 4.469063 5.834429 10.046980 1.555570 12 C 3.591465 2.427744 3.601603 10.460650 1.547727 13 C 4.647701 3.294066 4.151057 11.797953 1.531821 14 C 2.992493 5.403145 6.895988 10.063027 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534462 16 C 5.514794 4.082709 4.243453 12.911776 2.561604 17 C 5.450040 3.618986 4.525388 12.160076 2.551318 18 C 1.380655 6.098937 7.853615 6.862625 4.405110 19 C 6.840179 4.972829 4.702771 14.201572 3.854647 20 C 6.787300 4.587851 4.959839 13.510334 3.842455 21 C 6.101935 2.198886 1.322851 12.519042 3.526177 22 C 2.315796 6.493481 7.948838 7.761809 4.760198 23 C 7.360925 5.157957 5.022111 14.445944 4.320771 24 C 2.460633 6.875645 8.792444 5.387740 5.527066 25 C 6.532796 1.321996 1.355529 12.113485 4.072702 26 C 3.739855 8.073566 9.903201 4.831538 6.815540 27 C 2.842066 6.699912 8.797629 4.832293 5.589374 28 C 4.878063 8.966168 10.884460 3.509093 7.921489 29 C 4.226362 7.747397 9.885697 3.508812 6.890439 30 C 5.071044 8.819358 10.875550 2.595989 7.952717 31 C 6.474992 9.978990 12.060942 1.158047 9.282907 32 H 3.328710 4.933700 5.913542 10.941318 2.140811 33 H 3.035569 2.721106 4.204852 9.490067 2.159684 34 H 3.997296 3.302533 3.914456 11.068216 2.200611 35 H 2.751939 5.337233 7.093667 9.272351 2.809935 36 H 4.032508 5.492116 6.787142 11.025429 2.769147 37 H 3.215168 6.409175 7.848739 10.085248 3.494352 38 H 3.798426 2.055018 4.152592 9.742276 1.936751 39 H 5.212522 3.575991 4.907030 11.446023 2.725052 40 H 7.583231 5.776683 5.184902 15.052250 4.715167 41 H 7.523279 5.202279 5.604298 13.909061 4.717950 42 H 6.401583 3.226319 2.155171 13.074869 3.916606 43 H 3.358696 7.324081 8.676479 7.724959 5.770659 44 H 7.265916 2.101911 2.150991 12.362626 4.910842 45 H 4.092497 8.464384 10.136131 5.635981 7.100384 46 H 2.469762 5.934776 8.094388 5.651522 4.806301 47 H 5.842820 9.923035 11.779188 3.488884 8.902552 48 H 4.861651 7.895973 10.097157 3.487790 7.224967 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393638 3.840827 4.494069 17 C 3.548589 3.660851 1.395490 3.583350 4.888747 18 C 3.670975 4.425061 5.880442 4.269868 2.216360 19 C 4.441305 4.372698 2.449608 4.854231 5.829412 20 C 4.723098 4.816307 2.436798 4.643022 6.144930 21 C 4.797909 2.527942 3.431156 6.002944 5.393955 22 C 3.914108 4.506136 6.162235 4.777045 2.434727 23 C 5.056847 5.074200 2.788950 5.161952 6.512715 24 C 4.940059 5.572666 7.019696 5.312334 3.585328 25 C 5.598238 3.473855 4.010412 6.515953 6.180184 26 C 6.159292 6.718061 8.317126 6.569309 4.720263 27 C 5.225244 5.824717 7.024815 5.364660 4.127747 28 C 7.354410 7.857631 9.422489 7.643545 5.971441 29 C 6.588626 7.106440 8.299051 6.631693 5.513392 30 C 7.537522 8.025868 9.413643 7.669402 6.301427 31 C 8.921440 9.363841 10.722226 8.981405 7.721564 32 H 1.095001 2.806552 2.643471 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189736 2.642439 34 H 2.721663 1.089878 2.897596 4.203660 3.033424 35 H 2.160560 4.172270 3.510021 1.090488 2.737888 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722418 38 H 3.227527 2.449988 2.685905 3.766346 3.750254 39 H 3.735104 3.917189 2.133568 3.577500 4.908417 40 H 5.159418 5.044436 3.426072 5.645904 6.479879 41 H 5.604077 5.735669 3.423559 5.339433 6.999093 42 H 4.942009 2.860816 3.752129 6.229880 5.528751 43 H 4.948869 5.363847 7.158920 5.825762 3.494291 44 H 6.457707 4.456949 4.797635 7.243132 7.037784 45 H 6.334171 6.888154 8.583647 6.863395 4.839150 46 H 4.580897 5.215682 6.173648 4.623063 3.727993 47 H 8.291596 8.765653 10.410307 8.612323 6.866429 48 H 7.060374 7.543594 8.550330 6.972298 6.151226 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634367 6.767526 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402143 4.185278 6.870001 4.129238 4.805060 22 C 6.652199 7.247102 1.368375 8.007816 8.521451 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910926 7.745812 1.475049 9.258181 9.116976 25 C 4.534314 4.153480 7.384582 5.130851 4.785846 26 C 9.125832 9.106615 2.508051 10.487311 10.473691 27 C 8.099326 7.516241 2.484396 9.395454 8.888558 28 C 10.321826 10.101024 3.778910 11.674712 11.479459 29 C 9.422820 8.687776 3.763815 10.700591 10.047390 30 C 10.454174 9.913473 4.266662 11.770942 11.286165 31 C 11.808174 11.139179 5.704588 13.109489 12.500496 32 H 2.765965 3.846652 4.315005 3.985919 4.811558 33 H 4.123121 4.471000 3.659858 5.449165 5.722601 34 H 2.942019 4.210122 4.680896 4.229876 5.209930 35 H 4.551441 3.774428 4.071500 5.567593 4.933466 36 H 3.381179 2.958796 5.335361 4.156247 3.803236 37 H 4.574381 4.589655 4.290032 5.532065 5.540545 38 H 3.962681 2.851452 4.917947 5.012593 4.165490 39 H 3.355063 1.083638 6.547191 3.873177 2.148345 40 H 2.153590 3.872209 8.656492 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335561 4.693677 7.095126 3.997560 5.204916 43 H 7.567755 8.282182 2.213694 8.914865 9.544958 44 H 5.408564 4.672777 8.125195 5.877513 5.188405 45 H 9.249259 9.498269 2.735439 10.614101 10.840233 46 H 7.330657 6.551159 2.673433 8.581855 7.912474 47 H 11.257843 11.134426 4.655182 12.619673 12.511551 48 H 9.762013 8.771664 4.633879 10.984094 10.096353 21 22 23 24 25 21 C 0.000000 22 C 6.837817 0.000000 23 C 4.756540 8.826141 0.000000 24 C 7.934579 2.536670 9.768389 0.000000 25 C 2.091530 7.702331 5.217794 8.162971 0.000000 26 C 9.018394 3.022556 11.072186 1.401369 9.328378 27 C 8.100339 3.766768 9.714149 1.400860 7.980650 28 C 10.094726 4.404357 12.174964 2.421965 10.202549 29 C 9.281148 4.948096 10.948982 2.422034 8.982088 30 C 10.212528 5.203013 12.118532 2.791752 10.044375 31 C 11.474878 6.616760 13.395554 4.229694 11.163337 32 H 4.769744 4.230483 4.838652 5.697222 5.924838 33 H 3.245726 3.817283 6.102042 4.692560 3.888682 34 H 2.642746 4.444872 5.188090 5.972096 4.134697 35 H 6.321330 4.870029 5.694103 4.863487 6.510866 36 H 5.984507 5.798458 4.302506 6.375352 6.461745 37 H 6.875131 4.677803 5.930647 5.330807 7.535789 38 H 3.770861 5.622286 5.056986 5.623107 3.250997 39 H 4.680487 7.217179 3.372257 7.354246 4.238025 40 H 4.581404 8.524510 2.163060 9.986854 5.829517 41 H 5.641834 9.388825 2.141541 9.781186 5.300067 42 H 1.081185 6.861997 4.882230 8.273787 3.152447 43 H 7.557585 1.079923 9.796761 2.941686 8.488376 44 H 3.135873 8.551677 5.751251 8.775026 1.080506 45 H 9.162955 2.726927 11.317273 2.161999 9.694847 46 H 7.455002 4.031113 8.803344 2.146696 7.218947 47 H 10.969163 5.068154 13.169607 3.406309 11.139299 48 H 9.610343 5.890346 11.100749 3.406712 9.086289 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805512 6.152548 8.075690 7.531566 8.391764 33 H 5.792706 4.971715 6.892153 6.216029 7.073059 34 H 7.002942 6.439721 8.235329 7.760995 8.568244 35 H 6.183882 4.662453 7.124320 5.845809 6.978315 36 H 7.651098 6.349416 8.708750 7.584958 8.678821 37 H 6.461465 5.534601 7.555091 6.775344 7.690705 38 H 6.962003 5.267266 7.824799 6.357220 7.560730 39 H 8.745046 6.945557 9.631526 8.025162 9.310933 40 H 11.157772 10.230838 12.393540 11.562811 12.578044 41 H 11.162442 9.422355 12.094507 10.502145 11.793633 42 H 9.287845 8.600900 10.443794 9.836400 10.691902 43 H 2.916087 4.304256 4.246765 5.302429 5.276895 44 H 9.947146 8.448713 10.720502 9.341200 10.442399 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398689 3.329162 0.000000 34 H 9.946937 2.562135 1.782539 0.000000 35 H 8.226897 3.061650 4.269613 4.699688 0.000000 36 H 9.963391 2.502391 4.747986 4.521842 1.777479 37 H 9.003305 2.488096 4.909168 4.831488 1.774752 38 H 8.741208 4.038719 2.568014 3.507107 3.450683 39 H 10.467923 4.301064 4.513785 4.670729 3.444613 40 H 13.943084 4.520723 6.127513 4.696261 6.453725 41 H 12.943845 5.785760 6.577197 6.217358 5.484670 42 H 12.000950 4.678414 3.636460 2.534657 6.707171 43 H 6.618959 5.166568 4.632181 5.206712 5.932627 44 H 11.473252 6.864981 4.778305 5.186492 7.124817 45 H 4.587349 6.825810 5.997154 7.006937 6.639320 46 H 4.600700 5.592616 4.468182 5.939867 3.822046 47 H 2.674358 8.951056 7.786832 9.075386 8.139050 48 H 2.673183 8.067993 6.701714 8.300891 6.074180 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963820 4.801233 0.000000 39 H 3.095577 4.632690 2.389880 0.000000 40 H 4.975481 6.200918 5.988355 4.955792 0.000000 41 H 4.460491 6.230151 4.724755 2.501792 4.297665 42 H 6.205204 6.991470 4.582159 5.346212 4.212499 43 H 6.842708 5.654936 6.600614 8.272138 9.365425 44 H 7.148528 8.296892 3.768044 4.598890 6.604832 45 H 7.950847 6.661208 7.482055 9.248860 11.196748 46 H 5.533320 4.945263 4.346011 5.923675 9.468865 47 H 9.689035 8.460623 8.859053 10.691127 13.301383 48 H 7.840436 7.199060 6.449743 8.003787 11.902863 41 42 43 44 45 41 H 0.000000 42 H 6.127849 0.000000 43 H 10.431206 7.513249 0.000000 44 H 5.502907 4.168881 9.341033 0.000000 45 H 11.600603 9.310655 2.267041 10.392920 0.000000 46 H 8.400479 8.022896 4.774084 7.655396 4.295411 47 H 13.147640 11.271446 4.702728 11.667750 2.461252 48 H 10.446523 10.256091 6.322306 9.330906 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612812055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000664 -0.000003213 -0.000001971 2 9 0.000000504 -0.000002412 -0.000000072 3 9 -0.000000236 0.000001273 0.000000647 4 8 -0.000000381 0.000001366 0.000000640 5 7 0.000000054 -0.000001226 0.000003030 6 7 0.000000197 -0.000000240 -0.000001437 7 7 -0.000000310 0.000000119 0.000003793 8 7 -0.000000063 -0.000001276 0.000005122 9 7 -0.000000433 0.000002742 -0.000001135 10 6 0.000000181 0.000000005 0.000000337 11 6 0.000000238 -0.000000483 -0.000001533 12 6 0.000000191 -0.000001350 0.000001447 13 6 0.000000022 0.000000408 0.000000314 14 6 -0.000000053 0.000001008 -0.000002763 15 6 0.000000372 -0.000000984 -0.000001693 16 6 0.000000066 -0.000000970 0.000000309 17 6 -0.000000590 0.000001956 0.000000466 18 6 0.000000277 -0.000001159 -0.000001836 19 6 -0.000000019 -0.000000598 0.000000098 20 6 -0.000000553 0.000002226 0.000000857 21 6 0.000000213 -0.000001884 0.000003989 22 6 0.000000752 -0.000002666 -0.000001953 23 6 -0.000000142 0.000001030 0.000000504 24 6 0.000000130 -0.000000319 -0.000001580 25 6 -0.000000385 0.000000249 0.000005527 26 6 0.000000338 -0.000001133 -0.000002026 27 6 -0.000000245 0.000001320 -0.000000995 28 6 0.000000196 -0.000000346 -0.000001857 29 6 -0.000000384 0.000002124 -0.000000914 30 6 -0.000000106 0.000001265 -0.000001328 31 6 -0.000000462 0.000002107 -0.000001172 32 1 0.000000386 -0.000001446 -0.000001949 33 1 0.000000172 -0.000001410 0.000001599 34 1 0.000000437 -0.000002626 0.000001053 35 1 -0.000000256 0.000002020 -0.000002397 36 1 -0.000000166 0.000001473 -0.000002705 37 1 0.000000113 0.000000676 -0.000004022 38 1 -0.000000431 0.000001575 0.000001909 39 1 -0.000000611 0.000002894 0.000000840 40 1 0.000000359 -0.000001597 0.000000084 41 1 -0.000000750 0.000003473 0.000001031 42 1 0.000000397 -0.000003162 0.000003482 43 1 0.000000918 -0.000003730 -0.000002048 44 1 -0.000000586 0.000000990 0.000006219 45 1 0.000000632 -0.000002412 -0.000002438 46 1 -0.000000334 0.000001963 -0.000000740 47 1 0.000000334 -0.000001006 -0.000002210 48 1 -0.000000649 0.000003386 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000039 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= -7.05D-11 DEPred=-2.65D-11 R= 2.66D+00 Trust test= 2.66D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.68517818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62876 0.37124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.607587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550561 2.613067 2 9 0 -3.555512 -0.924508 1.740367 3 9 0 -6.938729 -0.986763 -1.491352 4 8 0 -0.783480 0.306952 -1.221731 5 7 0 -2.203951 2.004663 0.784575 6 7 0 1.569246 -1.036889 0.238650 7 7 0 -1.994794 2.742647 -0.325195 8 7 0 -3.829938 3.466248 0.764819 9 7 0 8.696937 0.780153 -1.731255 10 6 0 -1.506684 -0.179436 -0.116623 11 6 0 -0.867544 -1.537784 0.291037 12 6 0 -1.387877 0.834093 1.047035 13 6 0 -2.976266 -0.397493 -0.489793 14 6 0 -0.783492 -2.491097 -0.903680 15 6 0 0.498767 -1.349435 0.899628 16 6 0 -3.934638 -0.764449 0.453125 17 6 0 -3.420275 -0.237455 -1.803048 18 6 0 2.669164 -0.932603 1.066608 19 6 0 -5.270054 -0.968574 0.152843 20 6 0 -4.752026 -0.433255 -2.158140 21 6 0 -3.306818 2.438541 1.412969 22 6 0 2.416286 -1.173652 2.389634 23 6 0 -5.651804 -0.795546 -1.168977 24 6 0 3.973956 -0.574160 0.479407 25 6 0 -2.993654 3.608028 -0.292529 26 6 0 5.158124 -0.666333 1.223105 27 6 0 4.034364 -0.132111 -0.848506 28 6 0 6.375394 -0.316865 0.660548 29 6 0 5.247185 0.218366 -1.422444 30 6 0 6.421059 0.127659 -0.666461 31 6 0 7.681728 0.489075 -1.256181 32 1 0 -1.519432 -1.969353 1.057730 33 1 0 -0.343570 1.144352 1.131971 34 1 0 -1.718989 0.407357 1.993658 35 1 0 -0.125215 -2.073242 -1.666066 36 1 0 -1.773567 -2.651005 -1.336581 37 1 0 -0.383514 -3.455320 -0.583067 38 1 0 -1.026597 1.241793 -1.341624 39 1 0 -2.695061 0.039508 -2.559109 40 1 0 -5.980302 -1.249153 0.920319 41 1 0 -5.093586 -0.310034 -3.178671 42 1 0 -3.674899 1.985464 2.323023 43 1 0 3.095590 -1.143319 3.228598 44 1 0 -3.115194 4.364813 -1.054105 45 1 0 5.135377 -1.024782 2.246405 46 1 0 3.117522 -0.064961 -1.422050 47 1 0 7.289584 -0.391392 1.238451 48 1 0 5.290865 0.562635 -2.449609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445130 0.000000 3 F 8.740848 4.679107 0.000000 4 O 4.531216 4.239656 6.295513 0.000000 5 N 4.975504 3.364565 6.045378 2.987512 0.000000 6 N 2.561245 5.341434 8.682227 3.077977 4.877098 7 N 5.885780 4.488921 6.301660 2.864204 1.349057 8 N 7.045053 4.506190 5.880833 4.817514 2.186425 9 N 9.345238 12.848367 15.737014 9.505885 11.254253 10 C 3.802577 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351364 2.387171 3.818180 12 C 3.569796 2.876113 6.369528 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416668 2.826808 14 C 3.953232 4.138753 6.363594 2.816067 5.007971 15 C 1.744557 4.162281 7.820785 2.981265 4.309049 16 C 5.225261 1.351425 3.585384 3.725968 3.282244 17 C 6.219612 3.611942 3.610837 2.754450 3.633501 18 C 2.535012 6.261038 9.942721 4.323626 5.696870 19 C 6.536650 2.337056 2.342687 4.862691 4.317431 20 C 7.373752 4.107473 2.352159 4.144167 4.593006 21 C 5.820241 3.388088 5.775688 4.225227 1.341433 22 C 1.715279 6.012153 10.129822 5.047044 5.833052 23 C 7.480533 3.588225 1.340398 4.991880 4.852343 24 C 3.981055 7.642359 11.096884 5.128687 6.701492 25 C 7.009121 4.999224 6.173565 4.079876 2.086759 26 C 4.698480 8.732793 12.401807 6.498243 7.843895 27 C 4.972889 8.058311 11.025084 4.852185 6.793331 28 C 6.073749 10.007903 13.503530 7.428432 8.888759 29 C 6.290312 9.423217 12.245554 6.034655 7.973784 30 C 6.755957 10.316581 13.431542 7.228129 8.945359 31 C 8.189653 11.715506 14.696638 8.467237 10.207269 32 H 2.789402 2.388161 6.068944 3.304412 4.041780 33 H 3.266414 3.868708 7.410776 2.536665 2.078904 34 H 3.217476 2.282726 6.429195 3.350222 2.061178 35 H 4.400464 4.968935 6.901807 2.509198 5.191927 36 H 4.818618 3.952686 5.428864 3.121374 5.134178 37 H 3.891817 4.675994 7.063257 3.836998 5.915729 38 H 5.159583 4.537284 6.319983 0.973348 2.547324 39 H 6.418936 4.489454 4.494670 2.348243 3.909379 40 H 6.954120 2.580209 2.608369 5.832392 4.986639 41 H 8.326054 5.190393 2.590282 4.773604 5.423572 42 H 5.677800 2.970131 5.834054 4.872677 2.128586 43 H 2.451420 6.819081 11.090086 6.079136 6.630851 44 H 7.964970 5.998322 6.591659 4.683078 3.127525 45 H 4.424147 8.706186 12.639475 6.988158 8.073427 46 H 4.904787 7.434318 10.098650 3.923808 6.121325 47 H 6.774656 10.869785 14.500041 8.468444 9.801749 48 H 7.116455 9.900801 12.364540 6.202477 8.289250 6 7 8 9 10 6 N 0.000000 7 N 5.225437 0.000000 8 N 7.050268 2.253771 0.000000 9 N 7.614864 10.960908 13.052513 0.000000 10 C 3.212910 2.969902 4.411968 10.375053 0.000000 11 C 2.488290 4.469063 5.834431 10.046980 1.555570 12 C 3.591467 2.427744 3.601604 10.460654 1.547727 13 C 4.647702 3.294064 4.151061 11.797956 1.531821 14 C 2.992493 5.403144 6.895991 10.063026 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534462 16 C 5.514795 4.082707 4.243456 12.911778 2.561604 17 C 5.450040 3.618985 4.525393 12.160078 2.551318 18 C 1.380655 6.098941 7.853617 6.862625 4.405111 19 C 6.840179 4.972827 4.702776 14.201574 3.854647 20 C 6.787301 4.587850 4.959845 13.510337 3.842455 21 C 6.101937 2.198886 1.322851 12.519047 3.526179 22 C 2.315796 6.493482 7.948837 7.761808 4.760198 23 C 7.360925 5.157955 5.022117 14.445947 4.320771 24 C 2.460633 6.875650 8.792447 5.387740 5.527067 25 C 6.532799 1.321996 1.355529 12.113494 4.072703 26 C 3.739855 8.073575 9.903208 4.831538 6.815542 27 C 2.842067 6.699913 8.797628 4.832293 5.589375 28 C 4.878062 8.966178 10.884467 3.509093 7.921492 29 C 4.226363 7.747400 9.885698 3.508812 6.890440 30 C 5.071044 8.819365 10.875554 2.595989 7.952719 31 C 6.474992 9.978998 12.060948 1.158047 9.282910 32 H 3.328710 4.933700 5.913544 10.941318 2.140811 33 H 3.035571 2.721106 4.204851 9.490072 2.159684 34 H 3.997297 3.302533 3.914456 11.068219 2.200611 35 H 2.751939 5.337232 7.093668 9.272351 2.809934 36 H 4.032508 5.492114 6.787145 11.025428 2.769147 37 H 3.215167 6.409174 7.848741 10.085245 3.494352 38 H 3.798428 2.055018 4.152593 9.742281 1.936751 39 H 5.212523 3.575990 4.907035 11.446026 2.725052 40 H 7.583231 5.776681 5.184906 15.052252 4.715167 41 H 7.523279 5.202278 5.604304 13.909064 4.717950 42 H 6.401584 3.226319 2.155171 13.074872 3.916608 43 H 3.358696 7.324082 8.676478 7.724958 5.770659 44 H 7.265919 2.101911 2.150991 12.362636 4.910842 45 H 4.092495 8.464395 10.136140 5.635981 7.100386 46 H 2.469763 5.934773 8.094384 5.651522 4.806301 47 H 5.842819 9.923047 11.779197 3.488884 8.902555 48 H 4.861652 7.895974 10.097156 3.487790 7.224967 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059859 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840827 4.494069 17 C 3.548589 3.660851 1.395490 3.583349 4.888747 18 C 3.670975 4.425063 5.880443 4.269867 2.216360 19 C 4.441305 4.372698 2.449608 4.854230 5.829412 20 C 4.723098 4.816307 2.436798 4.643021 6.144930 21 C 4.797910 2.527942 3.431160 6.002946 5.393956 22 C 3.914108 4.506137 6.162235 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161951 6.512715 24 C 4.940059 5.572669 7.019697 5.312334 3.585327 25 C 5.598239 3.473855 4.010413 6.515953 6.180185 26 C 6.159291 6.718066 8.317127 6.569306 4.720262 27 C 5.225245 5.824717 7.024816 5.364662 4.127747 28 C 7.354409 7.857637 9.422491 7.643542 5.971440 29 C 6.588627 7.106441 8.299053 6.631695 5.513392 30 C 7.537522 8.025871 9.413645 7.669401 6.301427 31 C 8.921440 9.363844 10.722229 8.981404 7.721564 32 H 1.095001 2.806552 2.643471 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189737 2.642440 34 H 2.721663 1.089878 2.897596 4.203660 3.033425 35 H 2.160560 4.172270 3.510021 1.090488 2.737889 36 H 2.170087 4.239846 2.691069 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722418 38 H 3.227527 2.449988 2.685905 3.766346 3.750255 39 H 3.735103 3.917189 2.133568 3.577499 4.908417 40 H 5.159418 5.044436 3.426072 5.645904 6.479878 41 H 5.604076 5.735669 3.423559 5.339431 6.999092 42 H 4.942012 2.860816 3.752134 6.229883 5.528751 43 H 4.948869 5.363847 7.158920 5.825762 3.494291 44 H 6.457708 4.456949 4.797635 7.243132 7.037785 45 H 6.334169 6.888160 8.583649 6.863390 4.839148 46 H 4.580899 5.215679 6.173649 4.623068 3.727994 47 H 8.291595 8.765659 10.410309 8.612319 6.866428 48 H 7.060375 7.543593 8.550332 6.972301 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634368 6.767526 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402147 4.185283 6.870002 4.129243 4.805066 22 C 6.652199 7.247102 1.368375 8.007816 8.521451 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910927 7.745813 1.475049 9.258182 9.116977 25 C 4.534315 4.153482 7.384585 5.130852 4.785848 26 C 9.125833 9.106617 2.508050 10.487312 10.473692 27 C 8.099327 7.516242 2.484396 9.395455 8.888559 28 C 10.321827 10.101026 3.778910 11.674714 11.479461 29 C 9.422822 8.687778 3.763815 10.700592 10.047392 30 C 10.454176 9.913475 4.266662 11.770943 11.286167 31 C 11.808176 11.139182 5.704587 13.109490 12.500498 32 H 2.765965 3.846651 4.315005 3.985918 4.811557 33 H 4.123121 4.471000 3.659860 5.449165 5.722601 34 H 2.942019 4.210123 4.680898 4.229876 5.209930 35 H 4.551441 3.774427 4.071500 5.567593 4.933465 36 H 3.381178 2.958794 5.335360 4.156246 3.803235 37 H 4.574381 4.589654 4.290031 5.532064 5.540544 38 H 3.962681 2.851452 4.917949 5.012593 4.165490 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656492 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335567 4.693684 7.095127 3.997568 5.204923 43 H 7.567754 8.282182 2.213694 8.914865 9.544958 44 H 5.408564 4.672778 8.125198 5.877513 5.188407 45 H 9.249260 9.498270 2.735439 10.614102 10.840233 46 H 7.330657 6.551161 2.673434 8.581855 7.912475 47 H 11.257845 11.134428 4.655182 12.619675 12.511553 48 H 9.762014 8.771666 4.633879 10.984095 10.096356 21 22 23 24 25 21 C 0.000000 22 C 6.837816 0.000000 23 C 4.756546 8.826140 0.000000 24 C 7.934581 2.536670 9.768390 0.000000 25 C 2.091530 7.702331 5.217796 8.162976 0.000000 26 C 9.018400 3.022556 11.072186 1.401369 9.328386 27 C 8.100338 3.766768 9.714150 1.400860 7.980651 28 C 10.094732 4.404357 12.174966 2.421965 10.202558 29 C 9.281148 4.948095 10.948983 2.422034 8.982090 30 C 10.212531 5.203012 12.118534 2.791752 10.044382 31 C 11.474882 6.616760 13.395556 4.229694 11.163345 32 H 4.769746 4.230483 4.838651 5.697222 5.924839 33 H 3.245724 3.817284 6.102043 4.692563 3.888682 34 H 2.642746 4.444872 5.188090 5.972098 4.134697 35 H 6.321332 4.870030 5.694102 4.863487 6.510866 36 H 5.984510 5.798458 4.302504 6.375352 6.461745 37 H 6.875133 4.677803 5.930646 5.330805 7.535790 38 H 3.770862 5.622286 5.056986 5.623110 3.250997 39 H 4.680492 7.217179 3.372257 7.354247 4.238027 40 H 4.581409 8.524510 2.163060 9.986855 5.829518 41 H 5.641840 9.388825 2.141541 9.781187 5.300070 42 H 1.081185 6.861995 4.882237 8.273788 3.152447 43 H 7.557583 1.079923 9.796761 2.941686 8.488376 44 H 3.135873 8.551678 5.751252 8.775031 1.080506 45 H 9.162962 2.726928 11.317273 2.161999 9.694857 46 H 7.454998 4.031112 8.803345 2.146696 7.218943 47 H 10.969170 5.068154 13.169608 3.406309 11.139310 48 H 9.610342 5.890345 11.100751 3.406712 9.086290 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805511 6.152549 8.075689 7.531566 8.391764 33 H 5.792713 4.971715 6.892159 6.216030 7.073063 34 H 7.002946 6.439720 8.235333 7.760996 8.568247 35 H 6.183880 4.662456 7.124318 5.845811 6.978315 36 H 7.651095 6.349418 8.708748 7.584960 8.678820 37 H 6.461460 5.534603 7.555086 6.775345 7.690703 38 H 6.962008 5.267267 7.824805 6.357222 7.560735 39 H 8.745048 6.945558 9.631528 8.025165 9.310936 40 H 11.157773 10.230839 12.393541 11.562812 12.578046 41 H 11.162443 9.422357 12.094509 10.502147 11.793635 42 H 9.287849 8.600899 10.443798 9.836399 10.691904 43 H 2.916087 4.304255 4.246765 5.302427 5.276894 44 H 9.947156 8.448715 10.720513 9.341204 10.442407 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398694 3.329163 0.000000 34 H 9.946940 2.562135 1.782539 0.000000 35 H 8.226897 3.061650 4.269613 4.699688 0.000000 36 H 9.963391 2.502390 4.747986 4.521841 1.777480 37 H 9.003303 2.488096 4.909168 4.831488 1.774752 38 H 8.741213 4.038719 2.568014 3.507107 3.450682 39 H 10.467926 4.301064 4.513785 4.670729 3.444611 40 H 13.943086 4.520722 6.127513 4.696261 6.453724 41 H 12.943847 5.785759 6.577197 6.217358 5.484669 42 H 12.000952 4.678417 3.636458 2.534657 6.707174 43 H 6.618958 5.166569 4.632181 5.206712 5.932628 44 H 11.473261 6.864981 4.778305 5.186492 7.124818 45 H 4.587349 6.825808 5.997163 7.006942 6.639316 46 H 4.600700 5.592617 4.468178 5.939865 3.822052 47 H 2.674358 8.951055 7.786840 9.075391 8.139047 48 H 2.673183 8.067994 6.701713 8.300890 6.074183 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963819 4.801232 0.000000 39 H 3.095575 4.632689 2.389880 0.000000 40 H 4.975481 6.200917 5.988355 4.955792 0.000000 41 H 4.460490 6.230149 4.724755 2.501792 4.297665 42 H 6.205208 6.991473 4.582160 5.346217 4.212506 43 H 6.842709 5.654936 6.600615 8.272138 9.365424 44 H 7.148528 8.296893 3.768045 4.598892 6.604832 45 H 7.950842 6.661200 7.482061 9.248861 11.196748 46 H 5.533325 4.945269 4.346009 5.923676 9.468865 47 H 9.689032 8.460616 8.859060 10.691130 13.301384 48 H 7.840440 7.199063 6.449744 8.003790 11.902864 41 42 43 44 45 41 H 0.000000 42 H 6.127856 0.000000 43 H 10.431206 7.513246 0.000000 44 H 5.502909 4.168881 9.341034 0.000000 45 H 11.600603 9.310661 2.267043 10.392932 0.000000 46 H 8.400481 8.022892 4.774082 7.655393 4.295411 47 H 13.147642 11.271451 4.702729 11.667763 2.461252 48 H 10.446526 10.256089 6.322304 9.330906 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610685570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 820 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2631 2174. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 2 cycles NFock= 2 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 0.000000638 -0.000003211 -0.000001940 2 9 0.000000531 -0.000002435 -0.000000056 3 9 -0.000000205 0.000001307 0.000000665 4 8 -0.000000354 0.000001334 0.000000656 5 7 0.000000109 -0.000001252 0.000003071 6 7 0.000000254 -0.000000233 -0.000001395 7 7 -0.000000230 0.000000268 0.000003837 8 7 -0.000000016 -0.000001292 0.000005132 9 7 -0.000000461 0.000002782 -0.000001130 10 6 0.000000201 0.000000025 0.000000308 11 6 0.000000234 -0.000000474 -0.000001519 12 6 0.000000204 -0.000001395 0.000001443 13 6 0.000000096 0.000000415 0.000000333 14 6 -0.000000031 0.000001015 -0.000002758 15 6 0.000000334 -0.000001019 -0.000001726 16 6 -0.000000048 -0.000000943 0.000000351 17 6 -0.000000654 0.000001944 0.000000374 18 6 0.000000308 -0.000001075 -0.000001902 19 6 -0.000000020 -0.000000595 0.000000072 20 6 -0.000000580 0.000002228 0.000000909 21 6 0.000000037 -0.000001867 0.000003933 22 6 0.000000783 -0.000002722 -0.000002013 23 6 -0.000000138 0.000000995 0.000000474 24 6 0.000000109 -0.000000316 -0.000001577 25 6 -0.000000447 0.000000155 0.000005482 26 6 0.000000235 -0.000001097 -0.000002044 27 6 -0.000000246 0.000001229 -0.000000912 28 6 0.000000186 -0.000000352 -0.000001713 29 6 -0.000000502 0.000002081 -0.000001003 30 6 -0.000000162 0.000001268 -0.000001319 31 6 -0.000000278 0.000002108 -0.000001241 32 1 0.000000383 -0.000001445 -0.000001927 33 1 0.000000198 -0.000001431 0.000001596 34 1 0.000000432 -0.000002617 0.000001052 35 1 -0.000000253 0.000002016 -0.000002401 36 1 -0.000000161 0.000001478 -0.000002699 37 1 0.000000110 0.000000674 -0.000004019 38 1 -0.000000443 0.000001592 0.000001902 39 1 -0.000000593 0.000002903 0.000000850 40 1 0.000000361 -0.000001592 0.000000081 41 1 -0.000000739 0.000003482 0.000001038 42 1 0.000000407 -0.000003179 0.000003480 43 1 0.000000904 -0.000003737 -0.000002037 44 1 -0.000000566 0.000001003 0.000006229 45 1 0.000000646 -0.000002354 -0.000002431 46 1 -0.000000306 0.000001926 -0.000000758 47 1 0.000000356 -0.000000947 -0.000002192 48 1 -0.000000625 0.000003356 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000065 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 2.46D-11 DEPred=-4.61D-12 R=-5.33D+00 Trust test=-5.33D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-7.17568643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45400 0.54600 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 -0.00000 3.29674 R2 3.24141 0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64408 0.00000 -0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 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1.92503 A55 2.13964 -0.00000 -0.00000 0.00000 0.00000 2.13964 A56 2.21848 0.00000 0.00000 -0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 -0.00000 -0.00000 0.00000 -0.00000 2.10963 A59 2.25226 0.00000 0.00000 -0.00000 0.00000 2.25226 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 -0.00000 0.00000 0.00000 2.13463 A63 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 0.00000 -0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 -0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07695 -0.00000 -0.00000 -0.00000 -0.00000 2.07695 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 0.00000 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1.05316 -0.00000 0.00000 0.00000 0.00000 1.05316 D62 -1.03916 -0.00000 0.00000 0.00000 0.00000 -1.03916 D63 1.86191 -0.00000 0.00000 -0.00000 0.00000 1.86191 D64 -1.28302 -0.00000 0.00000 0.00000 0.00000 -1.28302 D65 -2.25663 -0.00000 0.00000 -0.00000 -0.00000 -2.25663 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 2.96527 0.00000 0.00000 0.00000 0.00000 2.96527 D69 0.00760 -0.00000 -0.00000 -0.00000 -0.00000 0.00760 D70 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D71 -3.13517 0.00000 0.00000 0.00000 0.00000 -3.13517 D72 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D74 0.00766 0.00000 0.00000 0.00000 0.00000 0.00766 D75 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D76 -3.13276 -0.00000 -0.00000 0.00000 -0.00000 -3.13276 D77 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D78 -0.00401 -0.00000 0.00000 -0.00000 0.00000 -0.00401 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13697 0.00000 -0.00000 0.00000 0.00000 -3.13697 D81 0.00140 -0.00000 -0.00000 0.00000 0.00000 0.00140 D82 -3.13967 -0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 0.00000 0.00000 -0.00000 0.00000 -0.00701 D85 0.00516 0.00000 -0.00000 0.00000 -0.00000 0.00516 D86 -3.12664 0.00000 -0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95717 -0.00000 -0.00000 -0.00000 -0.00001 -2.95717 D90 0.18449 -0.00000 -0.00000 -0.00000 -0.00001 0.18449 D91 0.19258 -0.00000 -0.00000 -0.00000 -0.00001 0.19257 D92 -2.94895 -0.00000 -0.00000 -0.00000 -0.00001 -2.94895 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 -0.00219 0.00000 0.00000 -0.00000 0.00000 -0.00219 D96 3.13855 -0.00000 -0.00000 0.00000 -0.00000 3.13855 D97 3.14004 -0.00000 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3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 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 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.474988D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550566 2.613066 2 9 0 -3.555512 -0.924512 1.740367 3 9 0 -6.938731 -0.986755 -1.491349 4 8 0 -0.783480 0.306948 -1.221732 5 7 0 -2.203947 2.004661 0.784574 6 7 0 1.569245 -1.036893 0.238650 7 7 0 -1.994786 2.742645 -0.325195 8 7 0 -3.829931 3.466251 0.764817 9 7 0 8.696933 0.780165 -1.731253 10 6 0 -1.506684 -0.179439 -0.116624 11 6 0 -0.867545 -1.537788 0.291037 12 6 0 -1.387876 0.834090 1.047035 13 6 0 -2.976266 -0.397494 -0.489793 14 6 0 -0.783493 -2.491100 -0.903681 15 6 0 0.498767 -1.349440 0.899627 16 6 0 -3.934639 -0.764451 0.453125 17 6 0 -3.420276 -0.237453 -1.803047 18 6 0 2.669163 -0.932606 1.066607 19 6 0 -5.270055 -0.968573 0.152844 20 6 0 -4.752028 -0.433250 -2.158138 21 6 0 -3.306814 2.438541 1.412967 22 6 0 2.416285 -1.173656 2.389634 23 6 0 -5.651806 -0.795542 -1.168975 24 6 0 3.973954 -0.574161 0.479407 25 6 0 -2.993644 3.608030 -0.292529 26 6 0 5.158122 -0.666325 1.223107 27 6 0 4.034363 -0.132118 -0.848508 28 6 0 6.375391 -0.316854 0.660551 29 6 0 5.247183 0.218361 -1.422446 30 6 0 6.421056 0.127664 -0.666460 31 6 0 7.681724 0.489083 -1.256180 32 1 0 -1.519433 -1.969357 1.057729 33 1 0 -0.343568 1.144346 1.131972 34 1 0 -1.718990 0.407354 1.993657 35 1 0 -0.125215 -2.073246 -1.666066 36 1 0 -1.773568 -2.651007 -1.336583 37 1 0 -0.383517 -3.455324 -0.583069 38 1 0 -1.026594 1.241790 -1.341624 39 1 0 -2.695062 0.039510 -2.559108 40 1 0 -5.980303 -1.249151 0.920320 41 1 0 -5.093588 -0.310027 -3.178668 42 1 0 -3.674897 1.985464 2.323020 43 1 0 3.095589 -1.143323 3.228597 44 1 0 -3.115181 4.364816 -1.054104 45 1 0 5.135375 -1.024769 2.246409 46 1 0 3.117522 -0.064975 -1.422054 47 1 0 7.289580 -0.391374 1.238456 48 1 0 5.290863 0.562625 -2.449612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445129 0.000000 3 F 8.740848 4.679107 0.000000 4 O 4.531217 4.239656 6.295513 0.000000 5 N 4.975504 3.364569 6.045377 2.987511 0.000000 6 N 2.561245 5.341434 8.682227 3.077976 4.877096 7 N 5.885779 4.488926 6.301661 2.864204 1.349057 8 N 7.045053 4.506196 5.880833 4.817513 2.186425 9 N 9.345238 12.848365 15.737013 9.505881 11.254243 10 C 3.802577 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351365 2.387171 3.818180 12 C 3.569796 2.876114 6.369527 2.406341 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953233 4.138753 6.363597 2.816067 5.007971 15 C 1.744557 4.162281 7.820786 2.981265 4.309048 16 C 5.225261 1.351425 3.585384 3.725969 3.282245 17 C 6.219612 3.611942 3.610836 2.754450 3.633499 18 C 2.535012 6.261037 9.942721 4.323625 5.696866 19 C 6.536650 2.337056 2.342687 4.862691 4.317432 20 C 7.373752 4.107473 2.352158 4.144167 4.593004 21 C 5.820242 3.388092 5.775685 4.225226 1.341433 22 C 1.715280 6.012152 10.129822 5.047043 5.833049 23 C 7.480533 3.588225 1.340397 4.991880 4.852342 24 C 3.981055 7.642357 11.096884 5.128685 6.701487 25 C 7.009121 4.999230 6.173567 4.079875 2.086759 26 C 4.698480 8.732790 12.401807 6.498240 7.843886 27 C 4.972889 8.058310 11.025083 4.852184 6.793328 28 C 6.073749 10.007900 13.503529 7.428428 8.888749 29 C 6.290312 9.423215 12.245553 6.034653 7.973779 30 C 6.755957 10.316579 13.431541 7.228126 8.945351 31 C 8.189653 11.715503 14.696637 8.467233 10.207260 32 H 2.789402 2.388161 6.068945 3.304412 4.041781 33 H 3.266413 3.868708 7.410775 2.536667 2.078904 34 H 3.217478 2.282725 6.429192 3.350222 2.061178 35 H 4.400464 4.968935 6.901811 2.509197 5.191926 36 H 4.818619 3.952686 5.428867 3.121372 5.134178 37 H 3.891817 4.675993 7.063260 3.836998 5.915729 38 H 5.159582 4.537285 6.319984 0.973348 2.547323 39 H 6.418937 4.489454 4.494670 2.348243 3.909376 40 H 6.954119 2.580209 2.608369 5.832392 4.986640 41 H 8.326054 5.190393 2.590281 4.773604 5.423569 42 H 5.677802 2.970134 5.834048 4.872676 2.128586 43 H 2.451420 6.819080 11.090086 6.079136 6.630848 44 H 7.964969 5.998329 6.591664 4.683078 3.127525 45 H 4.424147 8.706184 12.639475 6.988155 8.073417 46 H 4.904787 7.434318 10.098649 3.923808 6.121327 47 H 6.774656 10.869782 14.500040 8.468440 9.801738 48 H 7.116455 9.900800 12.364539 6.202475 8.289247 6 7 8 9 10 6 N 0.000000 7 N 5.225433 0.000000 8 N 7.050266 2.253771 0.000000 9 N 7.614864 10.960894 13.052499 0.000000 10 C 3.212908 2.969903 4.411969 10.375050 0.000000 11 C 2.488290 4.469063 5.834432 10.046980 1.555570 12 C 3.591466 2.427744 3.601604 10.460649 1.547727 13 C 4.647702 3.294066 4.151062 11.797953 1.531822 14 C 2.992493 5.403144 6.895991 10.063028 2.546810 15 C 1.296341 4.946024 6.476625 8.869424 2.534462 16 C 5.514794 4.082711 4.243460 12.911776 2.561605 17 C 5.450041 3.618985 4.525391 12.160076 2.551318 18 C 1.380655 6.098935 7.853613 6.862625 4.405109 19 C 6.840179 4.972830 4.702779 14.201572 3.854648 20 C 6.787302 4.587851 4.959843 13.510335 3.842455 21 C 6.101935 2.198886 1.322851 12.519036 3.526179 22 C 2.315796 6.493478 7.948834 7.761808 4.760197 23 C 7.360926 5.157957 5.022117 14.445945 4.320771 24 C 2.460633 6.875642 8.792440 5.387740 5.527065 25 C 6.532795 1.321996 1.355529 12.113478 4.072704 26 C 3.739855 8.073563 9.903196 4.831538 6.815539 27 C 2.842066 6.699908 8.797624 4.832293 5.589373 28 C 4.878063 8.966164 10.884454 3.509093 7.921488 29 C 4.226362 7.747393 9.885692 3.508812 6.890438 30 C 5.071044 8.819354 10.875544 2.595989 7.952716 31 C 6.474992 9.978985 12.060935 1.158047 9.282906 32 H 3.328710 4.933701 5.913546 10.941318 2.140811 33 H 3.035569 2.721106 4.204851 9.490066 2.159685 34 H 3.997297 3.302533 3.914456 11.068216 2.200610 35 H 2.751939 5.337231 7.093668 9.272352 2.809934 36 H 4.032508 5.492115 6.787146 11.025430 2.769147 37 H 3.215169 6.409174 7.848742 10.085250 3.494352 38 H 3.798426 2.055016 4.152591 9.742273 1.936751 39 H 5.212523 3.575989 4.907031 11.446024 2.725052 40 H 7.583231 5.776685 5.184910 15.052249 4.715167 41 H 7.523280 5.202278 5.604301 13.909062 4.717951 42 H 6.401583 3.226319 2.155171 13.074864 3.916608 43 H 3.358696 7.324078 8.676475 7.724958 5.770658 44 H 7.265914 2.101911 2.150991 12.362617 4.910844 45 H 4.092496 8.464381 10.136127 5.635981 7.100383 46 H 2.469762 5.934773 8.094384 5.651521 4.806301 47 H 5.842820 9.923031 11.779181 3.488885 8.902551 48 H 4.861651 7.895969 10.097152 3.487790 7.224966 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840828 4.494069 17 C 3.548590 3.660850 1.395491 3.583351 4.888748 18 C 3.670975 4.425060 5.880442 4.269868 2.216360 19 C 4.441306 4.372697 2.449608 4.854232 5.829412 20 C 4.723099 4.816306 2.436798 4.643024 6.144931 21 C 4.797911 2.527942 3.431159 6.002947 5.393956 22 C 3.914108 4.506135 6.162234 4.777046 2.434727 23 C 5.056848 5.074199 2.788950 5.161953 6.512715 24 C 4.940059 5.572665 7.019696 5.312335 3.585327 25 C 5.598240 3.473855 4.010416 6.515954 6.180184 26 C 6.159291 6.718060 8.317125 6.569310 4.720262 27 C 5.225244 5.824716 7.024815 5.364661 4.127747 28 C 7.354410 7.857630 9.422488 7.643546 5.971440 29 C 6.588626 7.106439 8.299051 6.631694 5.513391 30 C 7.537522 8.025866 9.413643 7.669402 6.301427 31 C 8.921440 9.363839 10.722226 8.981406 7.721564 32 H 1.095001 2.806552 2.643471 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189736 2.642438 34 H 2.721664 1.089878 2.897594 4.203661 3.033425 35 H 2.160560 4.172269 3.510022 1.090488 2.737889 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449987 2.685906 3.766346 3.750254 39 H 3.735105 3.917188 2.133568 3.577501 4.908418 40 H 5.159418 5.044436 3.426072 5.645905 6.479878 41 H 5.604078 5.735667 3.423559 5.339435 6.999093 42 H 4.942013 2.860816 3.752132 6.229883 5.528752 43 H 4.948869 5.363845 7.158919 5.825763 3.494291 44 H 6.457709 4.456949 4.797639 7.243133 7.037784 45 H 6.334171 6.888153 8.583647 6.863395 4.839149 46 H 4.580897 5.215681 6.173648 4.623063 3.727993 47 H 8.291596 8.765651 10.410307 8.612324 6.866429 48 H 7.060374 7.543592 8.550330 6.972298 6.151226 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767527 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402149 4.185280 6.870000 4.129243 4.805062 22 C 6.652198 7.247102 1.368375 8.007815 8.521451 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910926 7.745812 1.475049 9.258181 9.116977 25 C 4.534320 4.153483 7.384579 5.130857 4.785849 26 C 9.125831 9.106616 2.508050 10.487311 10.473691 27 C 8.099326 7.516241 2.484395 9.395454 8.888559 28 C 10.321825 10.101025 3.778910 11.674712 11.479460 29 C 9.422820 8.687777 3.763815 10.700591 10.047391 30 C 10.454174 9.913474 4.266662 11.770942 11.286165 31 C 11.808173 11.139180 5.704587 13.109489 12.500497 32 H 2.765965 3.846652 4.315005 3.985919 4.811558 33 H 4.123121 4.471000 3.659856 5.449164 5.722600 34 H 2.942017 4.210121 4.680897 4.229874 5.209927 35 H 4.551442 3.774430 4.071500 5.567595 4.933468 36 H 3.381180 2.958797 5.335361 4.156248 3.803238 37 H 4.574381 4.589656 4.290033 5.532066 5.540547 38 H 3.962682 2.851453 4.917946 5.012594 4.165490 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656492 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335566 4.693679 7.095125 3.997565 5.204918 43 H 7.567754 8.282182 2.213694 8.914864 9.544958 44 H 5.408569 4.672780 8.125191 5.877519 5.188409 45 H 9.249258 9.498269 2.735439 10.614101 10.840233 46 H 7.330657 6.551160 2.673433 8.581855 7.912475 47 H 11.257842 11.134426 4.655182 12.619673 12.511552 48 H 9.762013 8.771665 4.633878 10.984094 10.096355 21 22 23 24 25 21 C 0.000000 22 C 6.837814 0.000000 23 C 4.756544 8.826140 0.000000 24 C 7.934576 2.536670 9.768389 0.000000 25 C 2.091530 7.702327 5.217799 8.162967 0.000000 26 C 9.018391 3.022555 11.072186 1.401369 9.328373 27 C 8.100336 3.766768 9.714149 1.400860 7.980645 28 C 10.094722 4.404357 12.174965 2.421965 10.202543 29 C 9.281144 4.948095 10.948982 2.422034 8.982082 30 C 10.212523 5.203012 12.118532 2.791752 10.044369 31 C 11.474873 6.616760 13.395555 4.229694 11.163330 32 H 4.769747 4.230483 4.838652 5.697222 5.924841 33 H 3.245724 3.817281 6.102042 4.692558 3.888682 34 H 2.642746 4.444872 5.188087 5.972097 4.134697 35 H 6.321332 4.870030 5.694105 4.863487 6.510866 36 H 5.984510 5.798459 4.302507 6.375353 6.461747 37 H 6.875134 4.677805 5.930649 5.330808 7.535791 38 H 3.770860 5.622284 5.056986 5.623106 3.250996 39 H 4.680488 7.217179 3.372257 7.354246 4.238026 40 H 4.581410 8.524509 2.163060 9.986854 5.829523 41 H 5.641835 9.388825 2.141541 9.781187 5.300070 42 H 1.081185 6.861995 4.882232 8.273785 3.152447 43 H 7.557581 1.079923 9.796760 2.941686 8.488372 44 H 3.135873 8.551673 5.751256 8.775021 1.080506 45 H 9.162952 2.726927 11.317272 2.161999 9.694843 46 H 7.455000 4.031113 8.803345 2.146696 7.218943 47 H 10.969158 5.068154 13.169607 3.406309 11.139293 48 H 9.610339 5.890346 11.100750 3.406712 9.086284 26 27 28 29 30 26 C 0.000000 27 C 2.416567 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805512 6.152548 8.075690 7.531566 8.391764 33 H 5.792704 4.971714 6.892151 6.216027 7.073057 34 H 7.002942 6.439721 8.235329 7.760995 8.568244 35 H 6.183883 4.662454 7.124320 5.845809 6.978316 36 H 7.651098 6.349416 8.708751 7.584959 8.678821 37 H 6.461466 5.534602 7.555092 6.775345 7.690707 38 H 6.962001 5.267265 7.824797 6.357218 7.560729 39 H 8.745047 6.945557 9.631527 8.025163 9.310934 40 H 11.157772 10.230838 12.393539 11.562811 12.578044 41 H 11.162443 9.422357 12.094508 10.502146 11.793634 42 H 9.287843 8.600898 10.443791 9.836396 10.691899 43 H 2.916086 4.304256 4.246765 5.302428 5.276894 44 H 9.947141 8.448708 10.720496 9.341194 10.442392 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398688 3.329162 0.000000 34 H 9.946937 2.562136 1.782539 0.000000 35 H 8.226897 3.061650 4.269613 4.699688 0.000000 36 H 9.963392 2.502391 4.747986 4.521841 1.777480 37 H 9.003307 2.488096 4.909167 4.831489 1.774752 38 H 8.741206 4.038719 2.568014 3.507106 3.450682 39 H 10.467924 4.301064 4.513785 4.670727 3.444614 40 H 13.943084 4.520723 6.127512 4.696259 6.453726 41 H 12.943846 5.785760 6.577197 6.217355 5.484673 42 H 12.000945 4.678418 3.636459 2.534657 6.707174 43 H 6.618958 5.166569 4.632178 5.206712 5.932628 44 H 11.473243 6.864983 4.778305 5.186492 7.124818 45 H 4.587349 6.825810 5.997153 7.006937 6.639320 46 H 4.600700 5.592616 4.468182 5.939867 3.822046 47 H 2.674358 8.951057 7.786830 9.075386 8.139050 48 H 2.673183 8.067993 6.701713 8.300891 6.074180 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963819 4.801232 0.000000 39 H 3.095577 4.632691 2.389880 0.000000 40 H 4.975483 6.200918 5.988356 4.955792 0.000000 41 H 4.460493 6.230152 4.724755 2.501792 4.297665 42 H 6.205208 6.991474 4.582159 5.346212 4.212505 43 H 6.842709 5.654938 6.600612 8.272138 9.365423 44 H 7.148530 8.296894 3.768044 4.598892 6.604839 45 H 7.950847 6.661209 7.482054 9.248860 11.196747 46 H 5.533320 4.945264 4.346010 5.923676 9.468865 47 H 9.689036 8.460624 8.859051 10.691128 13.301383 48 H 7.840437 7.199061 6.449742 8.003789 11.902863 41 42 43 44 45 41 H 0.000000 42 H 6.127850 0.000000 43 H 10.431206 7.513246 0.000000 44 H 5.502911 4.168881 9.341028 0.000000 45 H 11.600604 9.310653 2.267040 10.392915 0.000000 46 H 8.400481 8.022895 4.774083 7.655391 4.295411 47 H 13.147641 11.271442 4.702728 11.667743 2.461252 48 H 10.446525 10.256088 6.322305 9.330899 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611831138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3416 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3065 365. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000811 -0.000003145 -0.000001995 2 9 0.000000481 -0.000002401 -0.000000189 3 9 -0.000000351 0.000001254 0.000000607 4 8 -0.000000345 0.000001433 0.000000697 5 7 -0.000000008 -0.000001111 0.000003116 6 7 0.000000082 -0.000000237 -0.000001625 7 7 -0.000000306 0.000000164 0.000003961 8 7 -0.000000104 -0.000001263 0.000005290 9 7 -0.000000463 0.000002722 -0.000001116 10 6 -0.000000063 -0.000000010 0.000000272 11 6 0.000000185 -0.000000475 -0.000001570 12 6 0.000000183 -0.000001395 0.000001474 13 6 -0.000000173 0.000000340 0.000000350 14 6 -0.000000047 0.000001038 -0.000002751 15 6 0.000000295 -0.000001055 -0.000001647 16 6 0.000000247 -0.000000848 0.000000092 17 6 -0.000000358 0.000001931 0.000000788 18 6 0.000000276 -0.000001155 -0.000001663 19 6 0.000000158 -0.000000610 0.000000285 20 6 -0.000000487 0.000002265 0.000000728 21 6 0.000000264 -0.000002024 0.000003947 22 6 0.000000676 -0.000002746 -0.000001830 23 6 -0.000000250 0.000000974 0.000000556 24 6 0.000000188 -0.000000295 -0.000001574 25 6 -0.000000345 0.000000145 0.000005265 26 6 0.000000445 -0.000001145 -0.000001957 27 6 -0.000000187 0.000001378 -0.000001130 28 6 0.000000212 -0.000000330 -0.000002018 29 6 -0.000000232 0.000002141 -0.000000876 30 6 -0.000000111 0.000001279 -0.000001356 31 6 -0.000000566 0.000002070 -0.000001118 32 1 0.000000435 -0.000001431 -0.000001944 33 1 0.000000187 -0.000001414 0.000001598 34 1 0.000000473 -0.000002579 0.000001011 35 1 -0.000000267 0.000001999 -0.000002398 36 1 -0.000000120 0.000001483 -0.000002682 37 1 0.000000118 0.000000659 -0.000004026 38 1 -0.000000412 0.000001535 0.000001865 39 1 -0.000000649 0.000002898 0.000000828 40 1 0.000000314 -0.000001605 0.000000071 41 1 -0.000000780 0.000003475 0.000000973 42 1 0.000000437 -0.000003127 0.000003428 43 1 0.000000879 -0.000003739 -0.000002076 44 1 -0.000000598 0.000001037 0.000006202 45 1 0.000000625 -0.000002408 -0.000002429 46 1 -0.000000383 0.000001971 -0.000000750 47 1 0.000000309 -0.000001015 -0.000002195 48 1 -0.000000673 0.000003374 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001709 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 0.000000046 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= -2.27D-12 DEPred=-6.47D-12 R= 3.51D-01 Trust test= 3.51D-01 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.21223947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55472 0.44528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63710 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 -0.00000 0.00000 1.56114 A2 1.87579 0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 -0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 -0.00000 0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 -0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 -0.00000 0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 0.00000 -0.00000 2.09232 A45 2.00345 0.00000 0.00000 -0.00000 0.00000 2.00345 A46 2.07640 0.00000 -0.00000 0.00000 0.00000 2.07640 A47 2.20331 -0.00000 -0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 -0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 -0.00000 0.00000 0.00000 2.06687 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 -0.00000 0.00000 0.00000 2.09167 A54 1.92503 0.00000 0.00000 -0.00000 0.00000 1.92503 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 -0.00000 -0.00000 2.10963 A59 2.25226 0.00000 -0.00000 0.00000 0.00000 2.25226 A60 2.06664 0.00000 0.00000 -0.00000 0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 -0.00000 -0.00000 0.00000 -0.00000 2.13463 A63 2.11791 -0.00000 -0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A65 2.07988 -0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 -0.00000 0.00000 2.12475 A68 2.15754 0.00000 -0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 -0.00000 0.00000 -0.00000 2.09990 A71 2.07695 0.00000 0.00000 -0.00000 0.00000 2.07695 A72 2.10572 -0.00000 -0.00000 0.00000 -0.00000 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-3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.576058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550560 2.613067 2 9 0 -3.555513 -0.924510 1.740367 3 9 0 -6.938729 -0.986762 -1.491354 4 8 0 -0.783480 0.306953 -1.221729 5 7 0 -2.203952 2.004663 0.784577 6 7 0 1.569246 -1.036890 0.238650 7 7 0 -1.994794 2.742647 -0.325192 8 7 0 -3.829939 3.466248 0.764820 9 7 0 8.696937 0.780152 -1.731256 10 6 0 -1.506684 -0.179436 -0.116622 11 6 0 -0.867544 -1.537784 0.291037 12 6 0 -1.387878 0.834093 1.047037 13 6 0 -2.976266 -0.397493 -0.489793 14 6 0 -0.783492 -2.491096 -0.903681 15 6 0 0.498768 -1.349435 0.899628 16 6 0 -3.934639 -0.764450 0.453124 17 6 0 -3.420274 -0.237453 -1.803048 18 6 0 2.669164 -0.932603 1.066607 19 6 0 -5.270054 -0.968575 0.152841 20 6 0 -4.752025 -0.433253 -2.158141 21 6 0 -3.306819 2.438540 1.412970 22 6 0 2.416286 -1.173650 2.389634 23 6 0 -5.651804 -0.795546 -1.168978 24 6 0 3.973956 -0.574160 0.479407 25 6 0 -2.993654 3.608029 -0.292527 26 6 0 5.158124 -0.666328 1.223106 27 6 0 4.034365 -0.132116 -0.848508 28 6 0 6.375393 -0.316861 0.660549 29 6 0 5.247186 0.218360 -1.422446 30 6 0 6.421059 0.127658 -0.666462 31 6 0 7.681728 0.489073 -1.256182 32 1 0 -1.519432 -1.969354 1.057730 33 1 0 -0.343571 1.144351 1.131974 34 1 0 -1.718991 0.407356 1.993659 35 1 0 -0.125215 -2.073241 -1.666066 36 1 0 -1.773566 -2.651004 -1.336582 37 1 0 -0.383514 -3.455319 -0.583069 38 1 0 -1.026596 1.241794 -1.341622 39 1 0 -2.695060 0.039510 -2.559108 40 1 0 -5.980302 -1.249154 0.920317 41 1 0 -5.093585 -0.310032 -3.178671 42 1 0 -3.674901 1.985462 2.323023 43 1 0 3.095591 -1.143318 3.228598 44 1 0 -3.115193 4.364814 -1.054102 45 1 0 5.135376 -1.024774 2.246407 46 1 0 3.117524 -0.064970 -1.422053 47 1 0 7.289583 -0.391384 1.238453 48 1 0 5.290866 0.562624 -2.449612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445130 0.000000 3 F 8.740849 4.679107 0.000000 4 O 4.531215 4.239656 6.295513 0.000000 5 N 4.975503 3.364566 6.045378 2.987512 0.000000 6 N 2.561245 5.341435 8.682227 3.077977 4.877100 7 N 5.885778 4.488922 6.301660 2.864204 1.349057 8 N 7.045052 4.506191 5.880832 4.817514 2.186425 9 N 9.345238 12.848368 15.737013 9.505885 11.254254 10 C 3.802576 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387171 3.818180 12 C 3.569795 2.876114 6.369528 2.406341 1.450895 13 C 4.990130 2.363660 4.129343 2.416668 2.826807 14 C 3.953233 4.138753 6.363594 2.816067 5.007971 15 C 1.744557 4.162282 7.820785 2.981265 4.309049 16 C 5.225262 1.351425 3.585384 3.725969 3.282244 17 C 6.219612 3.611942 3.610836 2.754450 3.633501 18 C 2.535012 6.261039 9.942721 4.323625 5.696870 19 C 6.536651 2.337056 2.342687 4.862691 4.317431 20 C 7.373752 4.107473 2.352158 4.144167 4.593005 21 C 5.820240 3.388088 5.775686 4.225227 1.341433 22 C 1.715280 6.012154 10.129822 5.047042 5.833051 23 C 7.480534 3.588225 1.340397 4.991880 4.852342 24 C 3.981055 7.642360 11.096884 5.128686 6.701493 25 C 7.009120 4.999225 6.173565 4.079876 2.086759 26 C 4.698480 8.732793 12.401807 6.498242 7.843894 27 C 4.972889 8.058313 11.025083 4.852186 6.793335 28 C 6.073749 10.007904 13.503529 7.428430 8.888758 29 C 6.290312 9.423218 12.245554 6.034655 7.973788 30 C 6.755957 10.316582 13.431542 7.228129 8.945361 31 C 8.189653 11.715507 14.696637 8.467237 10.207271 32 H 2.789402 2.388162 6.068945 3.304412 4.041781 33 H 3.266412 3.868708 7.410776 2.536666 2.078904 34 H 3.217476 2.282725 6.429194 3.350222 2.061178 35 H 4.400465 4.968935 6.901807 2.509197 5.191926 36 H 4.818619 3.952686 5.428864 3.121374 5.134177 37 H 3.891818 4.675994 7.063257 3.836998 5.915729 38 H 5.159581 4.537284 6.319984 0.973348 2.547324 39 H 6.418936 4.489454 4.494670 2.348243 3.909379 40 H 6.954120 2.580209 2.608369 5.832392 4.986639 41 H 8.326054 5.190393 2.590282 4.773604 5.423571 42 H 5.677800 2.970131 5.834051 4.872677 2.128586 43 H 2.451420 6.819082 11.090086 6.079135 6.630850 44 H 7.964969 5.998324 6.591660 4.683078 3.127525 45 H 4.424147 8.706186 12.639475 6.988156 8.073424 46 H 4.904787 7.434321 10.098649 3.923810 6.121332 47 H 6.774656 10.869786 14.500041 8.468442 9.801747 48 H 7.116455 9.900803 12.364540 6.202478 8.289255 6 7 8 9 10 6 N 0.000000 7 N 5.225437 0.000000 8 N 7.050270 2.253771 0.000000 9 N 7.614864 10.960909 13.052515 0.000000 10 C 3.212910 2.969902 4.411968 10.375054 0.000000 11 C 2.488290 4.469063 5.834431 10.046980 1.555570 12 C 3.591469 2.427744 3.601604 10.460656 1.547727 13 C 4.647702 3.294064 4.151061 11.797955 1.531821 14 C 2.992492 5.403144 6.895990 10.063025 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534462 16 C 5.514795 4.082708 4.243456 12.911778 2.561604 17 C 5.450040 3.618985 4.525392 12.160078 2.551318 18 C 1.380655 6.098940 7.853617 6.862625 4.405110 19 C 6.840179 4.972828 4.702776 14.201575 3.854648 20 C 6.787301 4.587850 4.959844 13.510336 3.842455 21 C 6.101938 2.198886 1.322851 12.519049 3.526179 22 C 2.315796 6.493481 7.948836 7.761808 4.760197 23 C 7.360925 5.157956 5.022116 14.445946 4.320771 24 C 2.460633 6.875650 8.792448 5.387740 5.527067 25 C 6.532799 1.321996 1.355529 12.113494 4.072703 26 C 3.739855 8.073572 9.903206 4.831538 6.815541 27 C 2.842066 6.699917 8.797633 4.832293 5.589376 28 C 4.878063 8.966176 10.884466 3.509093 7.921491 29 C 4.226362 7.747404 9.885703 3.508811 6.890441 30 C 5.071044 8.819366 10.875556 2.595989 7.952719 31 C 6.474992 9.978998 12.060949 1.158047 9.282910 32 H 3.328710 4.933700 5.913544 10.941318 2.140811 33 H 3.035574 2.721106 4.204851 9.490074 2.159684 34 H 3.997300 3.302533 3.914456 11.068222 2.200611 35 H 2.751938 5.337232 7.093668 9.272350 2.809934 36 H 4.032507 5.492114 6.787144 11.025427 2.769147 37 H 3.215166 6.409174 7.848741 10.085244 3.494352 38 H 3.798428 2.055017 4.152593 9.742281 1.936751 39 H 5.212522 3.575989 4.907034 11.446025 2.725052 40 H 7.583232 5.776681 5.184906 15.052252 4.715167 41 H 7.523279 5.202278 5.604303 13.909062 4.717950 42 H 6.401586 3.226319 2.155171 13.074875 3.916608 43 H 3.358696 7.324081 8.676477 7.724958 5.770658 44 H 7.265919 2.101911 2.150991 12.362636 4.910843 45 H 4.092496 8.464391 10.136136 5.635981 7.100385 46 H 2.469763 5.934780 8.094391 5.651521 4.806303 47 H 5.842820 9.923043 11.779194 3.488885 8.902554 48 H 4.861652 7.895980 10.097163 3.487790 7.224969 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902238 3.059859 0.000000 15 C 1.507536 2.889456 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840827 4.494070 17 C 3.548589 3.660851 1.395491 3.583349 4.888747 18 C 3.670975 4.425064 5.880442 4.269867 2.216360 19 C 4.441305 4.372698 2.449608 4.854230 5.829412 20 C 4.723098 4.816307 2.436798 4.643021 6.144930 21 C 4.797911 2.527942 3.431159 6.002946 5.393956 22 C 3.914108 4.506136 6.162235 4.777046 2.434727 23 C 5.056847 5.074200 2.788950 5.161951 6.512715 24 C 4.940059 5.572670 7.019697 5.312333 3.585327 25 C 5.598239 3.473855 4.010414 6.515953 6.180185 26 C 6.159291 6.718066 8.317127 6.569307 4.720262 27 C 5.225245 5.824721 7.024817 5.364660 4.127747 28 C 7.354409 7.857637 9.422490 7.643543 5.971440 29 C 6.588626 7.106444 8.299053 6.631692 5.513392 30 C 7.537522 8.025873 9.413645 7.669400 6.301427 31 C 8.921440 9.363846 10.722229 8.981404 7.721564 32 H 1.095001 2.806552 2.643471 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189737 2.642440 34 H 2.721663 1.089878 2.897595 4.203660 3.033426 35 H 2.160560 4.172270 3.510020 1.090488 2.737889 36 H 2.170087 4.239846 2.691068 1.092347 3.443576 37 H 2.162241 4.697345 4.010158 1.092017 2.722418 38 H 3.227527 2.449987 2.685905 3.766346 3.750254 39 H 3.735103 3.917189 2.133568 3.577499 4.908417 40 H 5.159418 5.044436 3.426072 5.645904 6.479879 41 H 5.604077 5.735668 3.423559 5.339431 6.999092 42 H 4.942012 2.860816 3.752133 6.229883 5.528752 43 H 4.948869 5.363846 7.158919 5.825763 3.494291 44 H 6.457708 4.456949 4.797636 7.243132 7.037785 45 H 6.334170 6.888158 8.583648 6.863393 4.839149 46 H 4.580898 5.215685 6.173650 4.623064 3.727994 47 H 8.291595 8.765658 10.410309 8.612321 6.866428 48 H 7.060375 7.543598 8.550332 6.972298 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634368 6.767526 0.000000 19 C 1.383897 2.789575 7.991711 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402147 4.185282 6.870003 4.129242 4.805064 22 C 6.652199 7.247102 1.368375 8.007816 8.521451 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910927 7.745813 1.475049 9.258182 9.116977 25 C 4.534316 4.153482 7.384584 5.130853 4.785849 26 C 9.125833 9.106616 2.508050 10.487312 10.473691 27 C 8.099328 7.516242 2.484396 9.395456 8.888559 28 C 10.321827 10.101025 3.778910 11.674714 11.479460 29 C 9.422823 8.687778 3.763815 10.700593 10.047391 30 C 10.454176 9.913474 4.266662 11.770944 11.286166 31 C 11.808176 11.139181 5.704587 13.109491 12.500497 32 H 2.765965 3.846652 4.315005 3.985919 4.811558 33 H 4.123121 4.471000 3.659861 5.449165 5.722601 34 H 2.942018 4.210122 4.680899 4.229875 5.209929 35 H 4.551440 3.774426 4.071500 5.567592 4.933464 36 H 3.381178 2.958794 5.335360 4.156245 3.803235 37 H 4.574381 4.589654 4.290031 5.532065 5.540544 38 H 3.962681 2.851452 4.917948 5.012593 4.165490 39 H 3.355063 1.083638 6.547191 3.873177 2.148345 40 H 2.153589 3.872209 8.656493 1.082680 3.413394 41 H 3.839217 2.167389 8.869625 3.400558 1.083203 42 H 3.335566 4.693682 7.095128 3.997566 5.204921 43 H 7.567755 8.282182 2.213694 8.914865 9.544957 44 H 5.408565 4.672779 8.125197 5.877514 5.188407 45 H 9.249260 9.498269 2.735439 10.614102 10.840233 46 H 7.330659 6.551161 2.673433 8.581856 7.912475 47 H 11.257845 11.134427 4.655182 12.619675 12.511552 48 H 9.762015 8.771666 4.633878 10.984096 10.096355 21 22 23 24 25 21 C 0.000000 22 C 6.837816 0.000000 23 C 4.756545 8.826141 0.000000 24 C 7.934582 2.536670 9.768390 0.000000 25 C 2.091530 7.702330 5.217796 8.162976 0.000000 26 C 9.018399 3.022555 11.072186 1.401369 9.328384 27 C 8.100343 3.766768 9.714150 1.400860 7.980655 28 C 10.094732 4.404357 12.174965 2.421965 10.202556 29 C 9.281153 4.948095 10.948983 2.422034 8.982094 30 C 10.212533 5.203012 12.118533 2.791752 10.044383 31 C 11.474884 6.616760 13.395556 4.229694 11.163346 32 H 4.769746 4.230483 4.838652 5.697222 5.924839 33 H 3.245724 3.817283 6.102042 4.692565 3.888682 34 H 2.642746 4.444873 5.188089 5.972100 4.134697 35 H 6.321331 4.870030 5.694101 4.863486 6.510866 36 H 5.984509 5.798458 4.302504 6.375352 6.461745 37 H 6.875133 4.677804 5.930646 5.330804 7.535790 38 H 3.770861 5.622284 5.056986 5.623110 3.250997 39 H 4.680491 7.217178 3.372257 7.354246 4.238027 40 H 4.581408 8.524511 2.163060 9.986855 5.829518 41 H 5.641839 9.388824 2.141541 9.781186 5.300070 42 H 1.081185 6.861996 4.882235 8.273790 3.152447 43 H 7.557583 1.079923 9.796761 2.941686 8.488374 44 H 3.135873 8.551676 5.751252 8.775030 1.080506 45 H 9.162959 2.726927 11.317273 2.161999 9.694853 46 H 7.455005 4.031113 8.803346 2.146696 7.218950 47 H 10.969169 5.068154 13.169608 3.406309 11.139307 48 H 9.610348 5.890345 11.100751 3.406712 9.086296 26 27 28 29 30 26 C 0.000000 27 C 2.416567 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805511 6.152548 8.075689 7.531566 8.391764 33 H 5.792712 4.971720 6.892159 6.216034 7.073065 34 H 7.002947 6.439725 8.235334 7.761000 8.568249 35 H 6.183881 4.662453 7.124319 5.845808 6.978314 36 H 7.651096 6.349416 8.708749 7.584958 8.678820 37 H 6.461462 5.534599 7.555087 6.775342 7.690702 38 H 6.962006 5.267269 7.824803 6.357224 7.560735 39 H 8.745047 6.945557 9.631527 8.025164 9.310935 40 H 11.157773 10.230840 12.393541 11.562813 12.578046 41 H 11.162443 9.422356 12.094508 10.502146 11.793634 42 H 9.287849 8.600903 10.443799 9.836404 10.691907 43 H 2.916087 4.304255 4.246765 5.302428 5.276894 44 H 9.947153 8.448718 10.720510 9.341207 10.442407 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398696 3.329163 0.000000 34 H 9.946943 2.562135 1.782539 0.000000 35 H 8.226896 3.061650 4.269614 4.699688 0.000000 36 H 9.963390 2.502390 4.747986 4.521841 1.777480 37 H 9.003302 2.488096 4.909168 4.831489 1.774752 38 H 8.741213 4.038719 2.568014 3.507107 3.450682 39 H 10.467924 4.301064 4.513785 4.670729 3.444610 40 H 13.943086 4.520723 6.127512 4.696260 6.453723 41 H 12.943846 5.785759 6.577197 6.217357 5.484668 42 H 12.000955 4.678417 3.636458 2.534657 6.707173 43 H 6.618958 5.166569 4.632180 5.206713 5.932628 44 H 11.473261 6.864982 4.778305 5.186492 7.124817 45 H 4.587349 6.825808 5.997160 7.006942 6.639319 46 H 4.600700 5.592617 4.468186 5.939870 3.822047 47 H 2.674358 8.951056 7.786839 9.075391 8.139048 48 H 2.673183 8.067994 6.701719 8.300895 6.074180 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963820 4.801232 0.000000 39 H 3.095575 4.632689 2.389880 0.000000 40 H 4.975480 6.200917 5.988355 4.955792 0.000000 41 H 4.460490 6.230149 4.724755 2.501792 4.297665 42 H 6.205207 6.991473 4.582160 5.346216 4.212505 43 H 6.842709 5.654938 6.600613 8.272137 9.365425 44 H 7.148529 8.296893 3.768045 4.598892 6.604833 45 H 7.950844 6.661204 7.482058 9.248860 11.196748 46 H 5.533321 4.945263 4.346013 5.923676 9.468866 47 H 9.689033 8.460618 8.859057 10.691128 13.301385 48 H 7.840437 7.199058 6.449747 8.003789 11.902865 41 42 43 44 45 41 H 0.000000 42 H 6.127854 0.000000 43 H 10.431206 7.513247 0.000000 44 H 5.502910 4.168881 9.341031 0.000000 45 H 11.600603 9.310659 2.267041 10.392926 0.000000 46 H 8.400480 8.022899 4.774083 7.655399 4.295411 47 H 13.147641 11.271451 4.702728 11.667759 2.461252 48 H 10.446525 10.256096 6.322305 9.330912 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610501824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 357. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3485. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000770 -0.000003167 -0.000001999 2 9 0.000000498 -0.000002426 -0.000000149 3 9 -0.000000316 0.000001297 0.000000633 4 8 -0.000000355 0.000001400 0.000000674 5 7 -0.000000043 -0.000001156 0.000003083 6 7 0.000000108 -0.000000206 -0.000001579 7 7 -0.000000280 0.000000154 0.000003914 8 7 -0.000000053 -0.000001217 0.000005331 9 7 -0.000000442 0.000002805 -0.000001127 10 6 0.000000014 -0.000000000 0.000000278 11 6 0.000000186 -0.000000450 -0.000001541 12 6 0.000000194 -0.000001396 0.000001449 13 6 -0.000000121 0.000000351 0.000000357 14 6 -0.000000040 0.000001019 -0.000002755 15 6 0.000000304 -0.000001090 -0.000001666 16 6 0.000000183 -0.000000870 0.000000148 17 6 -0.000000437 0.000001922 0.000000674 18 6 0.000000313 -0.000001129 -0.000001697 19 6 0.000000103 -0.000000602 0.000000228 20 6 -0.000000502 0.000002269 0.000000768 21 6 0.000000204 -0.000002013 0.000003929 22 6 0.000000687 -0.000002766 -0.000001870 23 6 -0.000000222 0.000000975 0.000000543 24 6 0.000000149 -0.000000317 -0.000001593 25 6 -0.000000341 0.000000145 0.000005292 26 6 0.000000430 -0.000001137 -0.000001957 27 6 -0.000000193 0.000001329 -0.000001123 28 6 0.000000212 -0.000000267 -0.000002043 29 6 -0.000000190 0.000002107 -0.000000840 30 6 -0.000000045 0.000001323 -0.000001394 31 6 -0.000000676 0.000001971 -0.000001060 32 1 0.000000421 -0.000001432 -0.000001938 33 1 0.000000191 -0.000001433 0.000001601 34 1 0.000000458 -0.000002590 0.000001020 35 1 -0.000000261 0.000002001 -0.000002394 36 1 -0.000000123 0.000001479 -0.000002688 37 1 0.000000114 0.000000664 -0.000004023 38 1 -0.000000417 0.000001548 0.000001882 39 1 -0.000000633 0.000002898 0.000000832 40 1 0.000000326 -0.000001595 0.000000074 41 1 -0.000000773 0.000003485 0.000000994 42 1 0.000000427 -0.000003126 0.000003435 43 1 0.000000892 -0.000003727 -0.000002065 44 1 -0.000000585 0.000001038 0.000006211 45 1 0.000000620 -0.000002385 -0.000002418 46 1 -0.000000374 0.000001938 -0.000000753 47 1 0.000000299 -0.000000980 -0.000002180 48 1 -0.000000681 0.000003357 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001709 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 0.000000046 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= -1.55D-11 DEPred=-2.58D-12 R= 6.00D+00 Trust test= 6.00D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.69754491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63710 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 -0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89919 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 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0.00000 0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95717 -0.00000 0.00000 -0.00001 -0.00001 -2.95718 D90 0.18449 -0.00000 0.00000 -0.00001 -0.00001 0.18448 D91 0.19257 -0.00000 0.00000 -0.00001 -0.00001 0.19257 D92 -2.94895 0.00000 0.00000 -0.00000 -0.00000 -2.94896 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 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02107 0.00000 0.00000 0.00000 0.00000 0.02107 D103 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D104 -3.12059 -0.00000 0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 0.00000 0.00000 3.12438 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 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 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000092 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.570393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757908 -1.550582 2.613062 2 9 0 -3.555507 -0.924517 1.740369 3 9 0 -6.938741 -0.986738 -1.491333 4 8 0 -0.783481 0.306933 -1.221740 5 7 0 -2.203934 2.004657 0.784565 6 7 0 1.569242 -1.036903 0.238648 7 7 0 -1.994769 2.742638 -0.325206 8 7 0 -3.829901 3.466264 0.764813 9 7 0 8.696922 0.780201 -1.731241 10 6 0 -1.506683 -0.179449 -0.116629 11 6 0 -0.867548 -1.537800 0.291032 12 6 0 -1.387869 0.834081 1.047027 13 6 0 -2.976268 -0.397499 -0.489793 14 6 0 -0.783497 -2.491112 -0.903686 15 6 0 0.498764 -1.349453 0.899624 16 6 0 -3.934638 -0.764452 0.453129 17 6 0 -3.420283 -0.237454 -1.803045 18 6 0 2.669158 -0.932615 1.066607 19 6 0 -5.270057 -0.968567 0.152853 20 6 0 -4.752037 -0.433244 -2.158130 21 6 0 -3.306792 2.438550 1.412961 22 6 0 2.416280 -1.173667 2.389632 23 6 0 -5.651813 -0.795533 -1.168964 24 6 0 3.973949 -0.574162 0.479409 25 6 0 -2.993617 3.608033 -0.292538 26 6 0 5.158116 -0.666317 1.223111 27 6 0 4.034358 -0.132120 -0.848507 28 6 0 6.375383 -0.316837 0.660557 29 6 0 5.247177 0.218368 -1.422442 30 6 0 6.421049 0.127680 -0.666454 31 6 0 7.681715 0.489109 -1.256171 32 1 0 -1.519437 -1.969368 1.057724 33 1 0 -0.343559 1.144332 1.131964 34 1 0 -1.718985 0.407349 1.993650 35 1 0 -0.125216 -2.073259 -1.666070 36 1 0 -1.773571 -2.651016 -1.336589 37 1 0 -0.383523 -3.455337 -0.583073 38 1 0 -1.026590 1.241776 -1.341632 39 1 0 -2.695070 0.039507 -2.559108 40 1 0 -5.980302 -1.249143 0.920332 41 1 0 -5.093602 -0.310017 -3.178659 42 1 0 -3.674877 1.985478 2.323017 43 1 0 3.095584 -1.143334 3.228596 44 1 0 -3.115149 4.364819 -1.054113 45 1 0 5.135369 -1.024760 2.246413 46 1 0 3.117517 -0.064983 -1.422055 47 1 0 7.289572 -0.391349 1.238465 48 1 0 5.290856 0.562632 -2.449608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445120 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531220 4.239657 6.295513 0.000000 5 N 4.975504 3.364577 6.045375 2.987509 0.000000 6 N 2.561245 5.341427 8.682230 3.077976 4.877086 7 N 5.885779 4.488934 6.301663 2.864201 1.349057 8 N 7.045052 4.506214 5.880842 4.817514 2.186425 9 N 9.345238 12.848352 15.737013 9.505873 11.254209 10 C 3.802577 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114774 6.351368 2.387171 3.818181 12 C 3.569796 2.876117 6.369524 2.406341 1.450895 13 C 4.990129 2.363660 4.129343 2.416669 2.826808 14 C 3.953232 4.138754 6.363608 2.816064 5.007971 15 C 1.744558 4.162275 7.820787 2.981267 4.309045 16 C 5.225256 1.351425 3.585384 3.725969 3.282248 17 C 6.219613 3.611942 3.610836 2.754450 3.633496 18 C 2.535012 6.261029 9.942722 4.323625 5.696854 19 C 6.536645 2.337056 2.342687 4.862692 4.317434 20 C 7.373752 4.107473 2.352158 4.144167 4.593000 21 C 5.820241 3.388108 5.775688 4.225227 1.341433 22 C 1.715280 6.012142 10.129820 5.047045 5.833041 23 C 7.480531 3.588225 1.340398 4.991880 4.852340 24 C 3.981055 7.642348 11.096885 5.128682 6.701468 25 C 7.009120 4.999244 6.173575 4.079875 2.086759 26 C 4.698481 8.732780 12.401807 6.498238 7.843864 27 C 4.972889 8.058301 11.025085 4.852179 6.793307 28 C 6.073750 10.007889 13.503529 7.428424 8.888723 29 C 6.290311 9.423206 12.245555 6.034647 7.973754 30 C 6.755957 10.316568 13.431542 7.228121 8.945324 31 C 8.189652 11.715491 14.696637 8.467226 10.207229 32 H 2.789401 2.388157 6.068946 3.304411 4.041785 33 H 3.266412 3.868708 7.410774 2.536669 2.078904 34 H 3.217478 2.282724 6.429186 3.350222 2.061178 35 H 4.400463 4.968936 6.901824 2.509195 5.191924 36 H 4.818619 3.952691 5.428881 3.121367 5.134179 37 H 3.891816 4.675993 7.063271 3.836996 5.915730 38 H 5.159584 4.537288 6.319985 0.973348 2.547320 39 H 6.418940 4.489454 4.494670 2.348242 3.909370 40 H 6.954112 2.580209 2.608369 5.832392 4.986643 41 H 8.326056 5.190393 2.590281 4.773604 5.423563 42 H 5.677801 2.970151 5.834050 4.872677 2.128586 43 H 2.451420 6.819069 11.090082 6.079138 6.630839 44 H 7.964968 5.998344 6.591675 4.683077 3.127525 45 H 4.424148 8.706173 12.639475 6.988153 8.073397 46 H 4.904787 7.434311 10.098652 3.923804 6.121309 47 H 6.774657 10.869770 14.500040 8.468435 9.801710 48 H 7.116455 9.900791 12.364541 6.202468 8.289221 6 7 8 9 10 6 N 0.000000 7 N 5.225422 0.000000 8 N 7.050255 2.253771 0.000000 9 N 7.614864 10.960855 13.052452 0.000000 10 C 3.212906 2.969903 4.411973 10.375040 0.000000 11 C 2.488290 4.469063 5.834437 10.046980 1.555570 12 C 3.591457 2.427744 3.601604 10.460625 1.547727 13 C 4.647701 3.294069 4.151071 11.797947 1.531822 14 C 2.992495 5.403143 6.895999 10.063035 2.546810 15 C 1.296341 4.946021 6.476623 8.869424 2.534462 16 C 5.514792 4.082717 4.243474 12.911767 2.561605 17 C 5.450044 3.618984 4.525396 12.160075 2.551318 18 C 1.380655 6.098921 7.853597 6.862625 4.405106 19 C 6.840178 4.972836 4.702794 14.201567 3.854648 20 C 6.787305 4.587850 4.959848 13.510336 3.842455 21 C 6.101925 2.198886 1.322852 12.518997 3.526182 22 C 2.315796 6.493469 7.948822 7.761808 4.760195 23 C 7.360928 5.157960 5.022127 14.445943 4.320771 24 C 2.460633 6.875621 8.792416 5.387740 5.527060 25 C 6.532784 1.321996 1.355529 12.113431 4.072707 26 C 3.739856 8.073539 9.903167 4.831538 6.815533 27 C 2.842065 6.699884 8.797598 4.832292 5.589367 28 C 4.878063 8.966135 10.884418 3.509093 7.921481 29 C 4.226362 7.747364 9.885659 3.508811 6.890431 30 C 5.071045 8.819322 10.875506 2.595988 7.952708 31 C 6.474992 9.978949 12.060892 1.158047 9.282897 32 H 3.328711 4.933704 5.913555 10.941318 2.140812 33 H 3.035557 2.721107 4.204848 9.490038 2.159685 34 H 3.997291 3.302533 3.914456 11.068196 2.200610 35 H 2.751940 5.337229 7.093673 9.272357 2.809935 36 H 4.032509 5.492115 6.787157 11.025435 2.769147 37 H 3.215173 6.409173 7.848750 10.085264 3.494352 38 H 3.798421 2.055013 4.152591 9.742255 1.936751 39 H 5.212528 3.575983 4.907031 11.446024 2.725052 40 H 7.583229 5.776691 5.184928 15.052242 4.715167 41 H 7.523286 5.202275 5.604303 13.909067 4.717951 42 H 6.401575 3.226319 2.155171 13.074827 3.916611 43 H 3.358696 7.324068 8.676460 7.724957 5.770656 44 H 7.265903 2.101911 2.150991 12.362565 4.910847 45 H 4.092497 8.464360 10.136099 5.635981 7.100379 46 H 2.469761 5.934752 8.094363 5.651521 4.806295 47 H 5.842821 9.923000 11.779143 3.488885 8.902544 48 H 4.861650 7.895938 10.097118 3.487789 7.224958 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521245 2.530142 0.000000 14 C 1.530758 3.902238 3.059864 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840833 4.494067 17 C 3.548593 3.660847 1.395491 3.583359 4.888751 18 C 3.670975 4.425050 5.880440 4.269871 2.216360 19 C 4.441306 4.372696 2.449608 4.854239 5.829411 20 C 4.723102 4.816303 2.436798 4.643034 6.144934 21 C 4.797915 2.527943 3.431165 6.002953 5.393954 22 C 3.914108 4.506128 6.162232 4.777047 2.434727 23 C 5.056851 5.074197 2.788950 5.161963 6.512716 24 C 4.940059 5.572651 7.019693 5.312339 3.585327 25 C 5.598242 3.473855 4.010424 6.515958 6.180181 26 C 6.159292 6.718044 8.317122 6.569315 4.720263 27 C 5.225243 5.824701 7.024812 5.364664 4.127746 28 C 7.354411 7.857612 9.422484 7.643552 5.971441 29 C 6.588625 7.106421 8.299047 6.631698 5.513391 30 C 7.537522 8.025846 9.413639 7.669408 6.301427 31 C 8.921440 9.363817 10.722220 8.981412 7.721564 32 H 1.095001 2.806555 2.643470 2.158924 2.117174 33 H 2.859294 1.092727 3.455213 4.189733 2.642433 34 H 2.721664 1.089878 2.897590 4.203662 3.033424 35 H 2.160560 4.172267 3.510028 1.090488 2.737888 36 H 2.170087 4.239846 2.691075 1.092347 3.443576 37 H 2.162241 4.697344 4.010162 1.092017 2.722419 38 H 3.227527 2.449986 2.685908 3.766344 3.750253 39 H 3.735108 3.917184 2.133568 3.577509 4.908422 40 H 5.159419 5.044435 3.426072 5.645912 6.479876 41 H 5.604082 5.735664 3.423559 5.339446 6.999098 42 H 4.942018 2.860816 3.752137 6.229891 5.528751 43 H 4.948869 5.363838 7.158916 5.825764 3.494292 44 H 6.457711 4.456949 4.797647 7.243136 7.037781 45 H 6.334172 6.888139 8.583644 6.863402 4.839150 46 H 4.580895 5.215667 6.173646 4.623064 3.727992 47 H 8.291597 8.765632 10.410302 8.612331 6.866429 48 H 7.060373 7.543574 8.550326 6.972302 6.151225 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634362 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106938 2.428077 0.000000 21 C 3.402159 4.185280 6.869985 4.129252 4.805062 22 C 6.652192 7.247103 1.368375 8.007810 8.521452 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910920 7.745814 1.475049 9.258177 9.116979 25 C 4.534332 4.153486 7.384564 5.130869 4.785853 26 C 9.125825 9.106617 2.508051 10.487307 10.473693 27 C 8.099321 7.516243 2.484395 9.395451 8.888562 28 C 10.321818 10.101025 3.778910 11.674708 11.479462 29 C 9.422815 8.687778 3.763815 10.700588 10.047394 30 C 10.454167 9.913474 4.266662 11.770938 11.286168 31 C 11.808166 11.139179 5.704587 13.109483 12.500498 32 H 2.765963 3.846653 4.315005 3.985918 4.811559 33 H 4.123121 4.470999 3.659842 5.449163 5.722599 34 H 2.942013 4.210116 4.680889 4.229868 5.209921 35 H 4.551448 3.774441 4.071501 5.567604 4.933482 36 H 3.381187 2.958804 5.335363 4.156259 3.803249 37 H 4.574384 4.589663 4.290039 5.532072 5.540556 38 H 3.962684 2.851454 4.917941 5.012596 4.165491 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869631 3.400558 1.083203 42 H 3.335576 4.693679 7.095112 3.997573 5.204917 43 H 7.567747 8.282183 2.213694 8.914857 9.544957 44 H 5.408582 4.672785 8.125175 5.877534 5.188416 45 H 9.249252 9.498270 2.735440 10.614096 10.840235 46 H 7.330653 6.551163 2.673433 8.581853 7.912478 47 H 11.257835 11.134426 4.655183 12.619668 12.511553 48 H 9.762007 8.771666 4.633878 10.984091 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837803 0.000000 23 C 4.756548 8.826138 0.000000 24 C 7.934554 2.536670 9.768389 0.000000 25 C 2.091530 7.702317 5.217807 8.162943 0.000000 26 C 9.018366 3.022556 11.072185 1.401370 9.328345 27 C 8.100313 3.766768 9.714150 1.400860 7.980619 28 C 10.094692 4.404357 12.174964 2.421965 10.202508 29 C 9.281116 4.948096 10.948983 2.422034 8.982049 30 C 10.212491 5.203012 12.118532 2.791752 10.044332 31 C 11.474836 6.616759 13.395554 4.229693 11.163287 32 H 4.769756 4.230483 4.838652 5.697223 5.924847 33 H 3.245722 3.817271 6.102041 4.692539 3.888681 34 H 2.642746 4.444866 5.188081 5.972085 4.134697 35 H 6.321335 4.870030 5.694117 4.863490 6.510868 36 H 5.984519 5.798460 4.302520 6.375356 6.461753 37 H 6.875140 4.677808 5.930658 5.330816 7.535794 38 H 3.770859 5.622282 5.056988 5.623097 3.250995 39 H 4.680485 7.217182 3.372257 7.354250 4.238024 40 H 4.581421 8.524502 2.163060 9.986849 5.829537 41 H 5.641833 9.388828 2.141541 9.781192 5.300071 42 H 1.081185 6.861984 4.882235 8.273765 3.152447 43 H 7.557568 1.079923 9.796757 2.941686 8.488359 44 H 3.135873 8.551662 5.751268 8.774995 1.080506 45 H 9.162928 2.726927 11.317272 2.161999 9.694816 46 H 7.454981 4.031113 8.803346 2.146695 7.218921 47 H 10.969126 5.068154 13.169606 3.406309 11.139255 48 H 9.610311 5.890346 11.100750 3.406711 9.086249 26 27 28 29 30 26 C 0.000000 27 C 2.416567 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790976 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399184 0.000000 31 C 3.721612 3.722274 2.455585 2.455182 1.437942 32 H 6.805514 6.152547 8.075692 7.531566 8.391765 33 H 5.792684 4.971695 6.892128 6.216005 7.073033 34 H 7.002929 6.439708 8.235314 7.760980 8.568227 35 H 6.183887 4.662456 7.124325 5.845812 6.978320 36 H 7.651103 6.349418 8.708757 7.584962 8.678826 37 H 6.461478 5.534610 7.555105 6.775355 7.690719 38 H 6.961991 5.267253 7.824784 6.357204 7.560714 39 H 8.745050 6.945561 9.631529 8.025166 9.310937 40 H 11.157766 10.230834 12.393533 11.562806 12.578038 41 H 11.162448 9.422362 12.094513 10.502152 11.793639 42 H 9.287819 8.600877 10.443762 9.836370 10.691869 43 H 2.916086 4.304256 4.246765 5.302428 5.276894 44 H 9.947110 8.448680 10.720458 9.341157 10.442351 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398662 3.329163 0.000000 34 H 9.946918 2.562140 1.782539 0.000000 35 H 8.226902 3.061649 4.269609 4.699688 0.000000 36 H 9.963397 2.502391 4.747984 4.521843 1.777480 37 H 9.003321 2.488095 4.909165 4.831490 1.774752 38 H 8.741189 4.038719 2.568016 3.507105 3.450680 39 H 10.467925 4.301065 4.513785 4.670723 3.444626 40 H 13.943077 4.520721 6.127511 4.696254 6.453734 41 H 12.943851 5.785761 6.577196 6.217349 5.484688 42 H 12.000911 4.678428 3.636456 2.534657 6.707179 43 H 6.618958 5.166569 4.632169 5.206706 5.932628 44 H 11.473196 6.864989 4.778304 5.186492 7.124819 45 H 4.587349 6.825812 5.997134 7.006925 6.639325 46 H 4.600699 5.592614 4.468165 5.939857 3.822046 47 H 2.674357 8.951059 7.786806 9.075370 8.139056 48 H 2.673182 8.067992 6.701691 8.300875 6.074183 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963816 4.801231 0.000000 39 H 3.095582 4.632699 2.389880 0.000000 40 H 4.975493 6.200924 5.988358 4.955792 0.000000 41 H 4.460505 6.230164 4.724755 2.501792 4.297665 42 H 6.205220 6.991482 4.582158 5.346210 4.212515 43 H 6.842711 5.654942 6.600610 8.272140 9.365414 44 H 7.148536 8.296897 3.768043 4.598891 6.604855 45 H 7.950853 6.661221 7.482045 9.248864 11.196740 46 H 5.533319 4.945268 4.346000 5.923680 9.468862 47 H 9.689043 8.460639 8.859038 10.691131 13.301375 48 H 7.840439 7.199070 6.449726 8.003791 11.902859 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.431208 7.513233 0.000000 44 H 5.502914 4.168881 9.341015 0.000000 45 H 11.600608 9.310630 2.267040 10.392887 0.000000 46 H 8.400487 8.022878 4.774084 7.655368 4.295411 47 H 13.147646 11.271411 4.702727 11.667702 2.461252 48 H 10.446531 10.256062 6.322306 9.330861 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598212 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6615144620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 366. 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 3.33D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003145 -0.000001995 2 9 0.000000487 -0.000002392 -0.000000185 3 9 -0.000000370 0.000001228 0.000000589 4 8 -0.000000307 0.000001458 0.000000683 5 7 0.000000049 -0.000001065 0.000003270 6 7 0.000000090 -0.000000176 -0.000001668 7 7 -0.000000356 0.000000241 0.000003968 8 7 -0.000000125 -0.000001396 0.000005305 9 7 -0.000000581 0.000002645 -0.000001063 10 6 -0.000000198 -0.000000044 0.000000198 11 6 0.000000202 -0.000000494 -0.000001639 12 6 0.000000165 -0.000001445 0.000001536 13 6 -0.000000169 0.000000284 0.000000312 14 6 -0.000000067 0.000001087 -0.000002726 15 6 0.000000333 -0.000001046 -0.000001557 16 6 0.000000283 -0.000000863 0.000000009 17 6 -0.000000221 0.000001924 0.000000938 18 6 0.000000290 -0.000001204 -0.000001590 19 6 0.000000221 -0.000000607 0.000000374 20 6 -0.000000492 0.000002265 0.000000638 21 6 0.000000241 -0.000001994 0.000003895 22 6 0.000000595 -0.000002709 -0.000001884 23 6 -0.000000296 0.000001007 0.000000587 24 6 0.000000245 -0.000000299 -0.000001556 25 6 -0.000000277 0.000000211 0.000005184 26 6 0.000000411 -0.000001107 -0.000001961 27 6 -0.000000185 0.000001373 -0.000001160 28 6 0.000000125 -0.000000409 -0.000001800 29 6 -0.000000460 0.000002131 -0.000000995 30 6 -0.000000299 0.000001210 -0.000001282 31 6 -0.000000067 0.000002272 -0.000001341 32 1 0.000000428 -0.000001430 -0.000001921 33 1 0.000000185 -0.000001397 0.000001572 34 1 0.000000490 -0.000002564 0.000001049 35 1 -0.000000275 0.000001992 -0.000002394 36 1 -0.000000147 0.000001492 -0.000002699 37 1 0.000000108 0.000000644 -0.000004026 38 1 -0.000000416 0.000001506 0.000001867 39 1 -0.000000692 0.000002896 0.000000790 40 1 0.000000290 -0.000001608 0.000000052 41 1 -0.000000788 0.000003474 0.000000953 42 1 0.000000457 -0.000003132 0.000003419 43 1 0.000000871 -0.000003768 -0.000002082 44 1 -0.000000618 0.000001036 0.000006209 45 1 0.000000630 -0.000002402 -0.000002422 46 1 -0.000000362 0.000001962 -0.000000746 47 1 0.000000348 -0.000001014 -0.000002174 48 1 -0.000000654 0.000003372 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000058 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= 2.55D-11 DEPred=-6.57D-12 R=-3.88D+00 Trust test=-3.88D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-5.56126444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817047D-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 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 -0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 -0.00000 0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25226 0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08540 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 -0.00000 0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A84 3.14173 -0.00000 0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 -0.00000 0.00000 -0.00001 -0.00001 -3.13837 D3 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90018 -0.00000 0.00000 -0.00001 -0.00001 -2.90018 D6 -0.82131 -0.00000 0.00000 -0.00001 -0.00001 -0.82132 D7 1.30076 0.00000 0.00000 -0.00000 -0.00000 1.30076 D8 3.02896 -0.00000 0.00000 -0.00000 -0.00000 3.02896 D9 0.01402 -0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01989 0.00000 0.00000 0.00001 0.00001 -1.01988 D11 1.05747 0.00000 0.00000 0.00001 0.00001 1.05748 D12 3.12682 0.00000 0.00000 0.00000 0.00000 3.12682 D13 1.96647 -0.00000 0.00000 0.00000 0.00000 1.96648 D14 -2.23936 -0.00000 0.00000 0.00000 0.00000 -2.23936 D15 -0.17001 -0.00000 0.00000 0.00000 0.00000 -0.17001 D16 -0.01983 0.00000 0.00000 0.00000 0.00000 -0.01983 D17 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D18 -3.01907 0.00000 0.00000 0.00000 0.00000 -3.01906 D19 0.12971 0.00000 0.00000 0.00000 0.00000 0.12971 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D21 3.14032 0.00000 0.00000 0.00001 0.00001 3.14033 D22 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D24 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D25 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D26 0.01601 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D27 -3.13318 0.00000 0.00000 0.00000 0.00000 -3.13318 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13961 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92888 -0.00000 0.00000 -0.00001 -0.00001 -0.92888 D31 1.22447 -0.00000 0.00000 -0.00000 -0.00000 1.22446 D32 -3.00921 0.00000 0.00000 -0.00000 -0.00000 -3.00921 D33 -2.99496 -0.00000 0.00000 -0.00001 -0.00001 -2.99497 D34 -0.84162 -0.00000 0.00000 -0.00000 -0.00000 -0.84162 D35 1.20789 0.00000 0.00000 -0.00000 -0.00000 1.20789 D36 1.16506 -0.00000 0.00000 -0.00001 -0.00001 1.16506 D37 -2.96477 -0.00000 0.00000 -0.00001 -0.00001 -2.96478 D38 -0.91527 -0.00000 0.00000 -0.00001 -0.00001 -0.91527 D39 1.29053 0.00000 0.00000 0.00001 0.00001 1.29053 D40 -0.78990 0.00000 0.00000 0.00001 0.00001 -0.78989 D41 -2.90117 0.00000 0.00000 0.00001 0.00001 -2.90117 D42 -2.94490 0.00000 0.00000 0.00001 0.00001 -2.94490 D43 1.25785 0.00000 0.00000 0.00001 0.00001 1.25786 D44 -0.85342 0.00000 0.00000 0.00001 0.00001 -0.85342 D45 -0.83210 -0.00000 0.00000 0.00001 0.00001 -0.83210 D46 -2.91253 -0.00000 0.00000 0.00001 0.00001 -2.91252 D47 1.25938 -0.00000 0.00000 0.00001 0.00001 1.25938 D48 -3.04268 -0.00000 0.00000 0.00000 0.00000 -3.04268 D49 0.10014 0.00000 0.00000 0.00001 0.00001 0.10015 D50 1.18218 0.00000 0.00000 0.00000 0.00000 1.18218 D51 -1.95818 0.00000 0.00000 0.00001 0.00001 -1.95817 D52 -0.93663 -0.00000 0.00000 0.00000 0.00000 -0.93663 D53 2.20619 0.00000 0.00000 0.00001 0.00001 2.20620 D54 1.10610 0.00000 0.00000 0.00000 0.00000 1.10610 D55 -0.99505 0.00000 0.00000 0.00000 0.00000 -0.99505 D56 -3.08737 0.00000 0.00000 0.00000 0.00000 -3.08737 D57 -1.06305 -0.00000 0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 -0.00000 0.00000 -0.00000 -0.00000 3.11899 D59 1.02667 -0.00000 0.00000 -0.00000 -0.00000 1.02667 D60 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D61 1.05316 -0.00000 0.00000 -0.00000 -0.00000 1.05316 D62 -1.03916 -0.00000 0.00000 -0.00000 -0.00000 -1.03916 D63 1.86191 0.00000 0.00000 -0.00000 -0.00000 1.86191 D64 -1.28302 -0.00000 0.00000 -0.00001 -0.00001 -1.28303 D65 -2.25663 0.00000 0.00000 -0.00000 -0.00000 -2.25663 D66 0.88163 -0.00000 0.00000 -0.00001 -0.00001 0.88162 D67 -0.17298 0.00000 0.00000 -0.00000 -0.00000 -0.17298 D68 2.96528 -0.00000 0.00000 -0.00001 -0.00001 2.96527 D69 0.00760 0.00000 0.00000 0.00000 0.00000 0.00760 D70 3.14043 0.00000 0.00000 0.00000 0.00000 3.14044 D71 -3.13517 0.00000 0.00000 -0.00000 -0.00000 -3.13517 D72 -0.00234 0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D74 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00766 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13276 D77 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12664 -0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95718 0.00000 0.00000 0.00002 0.00002 -2.95716 D90 0.18448 0.00000 0.00000 0.00002 0.00002 0.18451 D91 0.19257 0.00000 0.00000 0.00002 0.00002 0.19259 D92 -2.94896 0.00000 0.00000 0.00002 0.00002 -2.94894 D93 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02107 -0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00804 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12059 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000127 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.050507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550553 2.613067 2 9 0 -3.555512 -0.924505 1.740367 3 9 0 -6.938729 -0.986774 -1.491353 4 8 0 -0.783482 0.306955 -1.221733 5 7 0 -2.203956 2.004665 0.784574 6 7 0 1.569247 -1.036886 0.238650 7 7 0 -1.994805 2.742646 -0.325199 8 7 0 -3.829940 3.466254 0.764826 9 7 0 8.696943 0.780143 -1.731253 10 6 0 -1.506685 -0.179434 -0.116624 11 6 0 -0.867544 -1.537781 0.291037 12 6 0 -1.387880 0.834096 1.047034 13 6 0 -2.976267 -0.397494 -0.489794 14 6 0 -0.783491 -2.491094 -0.903680 15 6 0 0.498768 -1.349430 0.899628 16 6 0 -3.934639 -0.764450 0.453124 17 6 0 -3.420275 -0.237460 -1.803049 18 6 0 2.669164 -0.932600 1.066608 19 6 0 -5.270054 -0.968578 0.152842 20 6 0 -4.752026 -0.433263 -2.158142 21 6 0 -3.306817 2.438547 1.412974 22 6 0 2.416286 -1.173644 2.389635 23 6 0 -5.651804 -0.795554 -1.168978 24 6 0 3.973958 -0.574159 0.479407 25 6 0 -2.993661 3.608031 -0.292528 26 6 0 5.158127 -0.666345 1.223102 27 6 0 4.034366 -0.132100 -0.848503 28 6 0 6.375397 -0.316879 0.660546 29 6 0 5.247188 0.218374 -1.422440 30 6 0 6.421062 0.127655 -0.666460 31 6 0 7.681732 0.489068 -1.256180 32 1 0 -1.519431 -1.969351 1.057730 33 1 0 -0.343573 1.144357 1.131969 34 1 0 -1.718991 0.407360 1.993657 35 1 0 -0.125213 -2.073239 -1.666066 36 1 0 -1.773565 -2.651002 -1.336581 37 1 0 -0.383513 -3.455317 -0.583067 38 1 0 -1.026601 1.241794 -1.341627 39 1 0 -2.695061 0.039502 -2.559110 40 1 0 -5.980301 -1.249156 0.920319 41 1 0 -5.093586 -0.310046 -3.178673 42 1 0 -3.674893 1.985472 2.323032 43 1 0 3.095590 -1.143310 3.228598 44 1 0 -3.115205 4.364814 -1.054104 45 1 0 5.135379 -1.024804 2.246399 46 1 0 3.117524 -0.064941 -1.422045 47 1 0 7.289588 -0.391417 1.238446 48 1 0 5.290867 0.562650 -2.449602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445130 0.000000 3 F 8.740847 4.679107 0.000000 4 O 4.531216 4.239656 6.295513 0.000000 5 N 4.975503 3.364563 6.045380 2.987513 0.000000 6 N 2.561245 5.341436 8.682227 3.077980 4.877102 7 N 5.885781 4.488916 6.301656 2.864204 1.349057 8 N 7.045050 4.506191 5.880847 4.817519 2.186425 9 N 9.345237 12.848371 15.737019 9.505892 11.254263 10 C 3.802576 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114778 6.351363 2.387171 3.818180 12 C 3.569796 2.876112 6.369529 2.406341 1.450895 13 C 4.990129 2.363660 4.129343 2.416668 2.826808 14 C 3.953233 4.138755 6.363591 2.816067 5.007971 15 C 1.744557 4.162282 7.820784 2.981266 4.309050 16 C 5.225261 1.351425 3.585384 3.725968 3.282243 17 C 6.219610 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261040 9.942721 4.323629 5.696874 19 C 6.536649 2.337056 2.342687 4.862691 4.317431 20 C 7.373750 4.107473 2.352159 4.144167 4.593008 21 C 5.820237 3.388090 5.775701 4.225232 1.341433 22 C 1.715280 6.012154 10.129821 5.047045 5.833053 23 C 7.480532 3.588225 1.340398 4.991880 4.852344 24 C 3.981055 7.642361 11.096886 5.128691 6.701499 25 C 7.009121 4.999222 6.173570 4.079880 2.086759 26 C 4.698480 8.732796 12.401809 6.498250 7.843907 27 C 4.972889 8.058313 11.025087 4.852189 6.793333 28 C 6.073749 10.007906 13.503532 7.428438 8.888771 29 C 6.290311 9.423219 12.245558 6.034659 7.973788 30 C 6.755956 10.316584 13.431546 7.228135 8.945368 31 C 8.189652 11.715509 14.696642 8.467243 10.207279 32 H 2.789401 2.388164 6.068943 3.304411 4.041781 33 H 3.266414 3.868707 7.410777 2.536666 2.078903 34 H 3.217475 2.282725 6.429196 3.350222 2.061178 35 H 4.400465 4.968936 6.901806 2.509198 5.191927 36 H 4.818619 3.952688 5.428861 3.121372 5.134177 37 H 3.891819 4.675996 7.063253 3.836998 5.915730 38 H 5.159583 4.537283 6.319983 0.973348 2.547325 39 H 6.418935 4.489454 4.494670 2.348243 3.909382 40 H 6.954118 2.580209 2.608369 5.832392 4.986638 41 H 8.326052 5.190393 2.590282 4.773604 5.423575 42 H 5.677795 2.970137 5.834072 4.872682 2.128586 43 H 2.451420 6.819082 11.090086 6.079138 6.630852 44 H 7.964971 5.998320 6.591662 4.683082 3.127525 45 H 4.424146 8.706189 12.639475 6.988164 8.073442 46 H 4.904787 7.434320 10.098653 3.923809 6.121322 47 H 6.774656 10.869789 14.500043 8.468451 9.801764 48 H 7.116455 9.900804 12.364545 6.202481 8.289251 6 7 8 9 10 6 N 0.000000 7 N 5.225442 0.000000 8 N 7.050273 2.253771 0.000000 9 N 7.614865 10.960924 13.052524 0.000000 10 C 3.212911 2.969901 4.411973 10.375058 0.000000 11 C 2.488290 4.469062 5.834435 10.046981 1.555569 12 C 3.591470 2.427744 3.601604 10.460661 1.547727 13 C 4.647703 3.294061 4.151069 11.797960 1.531821 14 C 2.992492 5.403143 6.895996 10.063025 2.546810 15 C 1.296341 4.946027 6.476626 8.869424 2.534463 16 C 5.514796 4.082703 4.243462 12.911782 2.561604 17 C 5.450041 3.618983 4.525406 12.160084 2.551318 18 C 1.380655 6.098948 7.853619 6.862625 4.405112 19 C 6.840180 4.972822 4.702784 14.201579 3.854647 20 C 6.787301 4.587847 4.959860 13.510342 3.842455 21 C 6.101940 2.198886 1.322852 12.519054 3.526183 22 C 2.315797 6.493487 7.948836 7.761807 4.760198 23 C 7.360926 5.157951 5.022130 14.445951 4.320771 24 C 2.460633 6.875661 8.792452 5.387740 5.527070 25 C 6.532804 1.321996 1.355529 12.113509 4.072705 26 C 3.739854 8.073592 9.903218 4.831538 6.815546 27 C 2.842068 6.699919 8.797630 4.832293 5.589377 28 C 4.878062 8.966195 10.884478 3.509093 7.921496 29 C 4.226364 7.747409 9.885702 3.508811 6.890443 30 C 5.071045 8.819379 10.875563 2.595989 7.952723 31 C 6.474993 9.979013 12.060957 1.158047 9.282914 32 H 3.328710 4.933699 5.913547 10.941317 2.140811 33 H 3.035576 2.721108 4.204848 9.490080 2.159685 34 H 3.997299 3.302533 3.914455 11.068224 2.200611 35 H 2.751938 5.337231 7.093674 9.272350 2.809934 36 H 4.032507 5.492110 6.787150 11.025428 2.769146 37 H 3.215166 6.409173 7.848746 10.085243 3.494352 38 H 3.798432 2.055018 4.152598 9.742291 1.936750 39 H 5.212523 3.575990 4.907049 11.446032 2.725052 40 H 7.583232 5.776675 5.184913 15.052255 4.715167 41 H 7.523279 5.202277 5.604321 13.909069 4.717950 42 H 6.401586 3.226319 2.155170 13.074875 3.916614 43 H 3.358696 7.324087 8.676475 7.724956 5.770659 44 H 7.265925 2.101911 2.150991 12.362655 4.910845 45 H 4.092494 8.464414 10.136153 5.635981 7.100391 46 H 2.469766 5.934771 8.094380 5.651521 4.806302 47 H 5.842818 9.923068 11.779212 3.488885 8.902560 48 H 4.861654 7.895979 10.097157 3.487790 7.224970 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059858 0.000000 15 C 1.507537 2.889456 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840827 4.494069 17 C 3.548587 3.660852 1.395490 3.583345 4.888746 18 C 3.670975 4.425066 5.880444 4.269867 2.216360 19 C 4.441305 4.372698 2.449608 4.854230 5.829412 20 C 4.723096 4.816308 2.436797 4.643018 6.144929 21 C 4.797914 2.527942 3.431169 6.002951 5.393956 22 C 3.914108 4.506138 6.162235 4.777046 2.434727 23 C 5.056846 5.074201 2.788950 5.161949 6.512714 24 C 4.940059 5.572673 7.019700 5.312333 3.585328 25 C 5.598241 3.473855 4.010417 6.515956 6.180187 26 C 6.159290 6.718075 8.317130 6.569302 4.720261 27 C 5.225247 5.824719 7.024819 5.364666 4.127748 28 C 7.354409 7.857645 9.422494 7.643539 5.971440 29 C 6.588629 7.106444 8.299056 6.631698 5.513393 30 C 7.537523 8.025877 9.413649 7.669400 6.301427 31 C 8.921441 9.363851 10.722233 8.981404 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859297 1.092727 3.455213 4.189737 2.642441 34 H 2.721663 1.089878 2.897596 4.203660 3.033424 35 H 2.160560 4.172270 3.510020 1.090488 2.737889 36 H 2.170087 4.239845 2.691066 1.092347 3.443577 37 H 2.162241 4.697345 4.010156 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766345 3.750256 39 H 3.735101 3.917190 2.133568 3.577494 4.908416 40 H 5.159418 5.044436 3.426072 5.645904 6.479878 41 H 5.604075 5.735670 3.423559 5.339427 6.999091 42 H 4.942016 2.860816 3.752145 6.229889 5.528752 43 H 4.948869 5.363848 7.158920 5.825763 3.494292 44 H 6.457710 4.456950 4.797638 7.243134 7.037788 45 H 6.334167 6.888171 8.583651 6.863383 4.839146 46 H 4.580902 5.215676 6.173651 4.623076 3.727997 47 H 8.291594 8.765670 10.410313 8.612314 6.866427 48 H 7.060378 7.543594 8.550335 6.972306 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634369 6.767527 0.000000 19 C 1.383897 2.789575 7.991711 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402155 4.185295 6.870004 4.129253 4.805080 22 C 6.652199 7.247102 1.368375 8.007816 8.521451 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910929 7.745815 1.475049 9.258183 9.116979 25 C 4.534316 4.153490 7.384590 5.130854 4.785856 26 C 9.125836 9.106619 2.508050 10.487314 10.473694 27 C 8.099329 7.516245 2.484396 9.395457 8.888562 28 C 10.321830 10.101030 3.778910 11.674716 11.479464 29 C 9.422825 8.687783 3.763815 10.700596 10.047396 30 C 10.454179 9.913479 4.266662 11.770947 11.286171 31 C 11.808179 11.139186 5.704587 13.109494 12.500503 32 H 2.765965 3.846650 4.315004 3.985918 4.811555 33 H 4.123121 4.471001 3.659865 5.449165 5.722602 34 H 2.942019 4.210123 4.680899 4.229876 5.209931 35 H 4.551441 3.774425 4.071499 5.567593 4.933463 36 H 3.381178 2.958789 5.335360 4.156245 3.803230 37 H 4.574380 4.589650 4.290031 5.532063 5.540539 38 H 3.962680 2.851452 4.917954 5.012592 4.165490 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656493 1.082680 3.413395 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335580 4.693698 7.095126 3.997583 5.204941 43 H 7.567755 8.282182 2.213694 8.914865 9.544957 44 H 5.408563 4.672784 8.125204 5.877513 5.188413 45 H 9.249262 9.498272 2.735439 10.614103 10.840234 46 H 7.330659 6.551163 2.673434 8.581858 7.912478 47 H 11.257848 11.134431 4.655182 12.619677 12.511556 48 H 9.762017 8.771671 4.633879 10.984099 10.096361 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756559 8.826140 0.000000 24 C 7.934584 2.536670 9.768392 0.000000 25 C 2.091530 7.702333 5.217801 8.162984 0.000000 26 C 9.018408 3.022556 11.072188 1.401370 9.328401 27 C 8.100338 3.766767 9.714153 1.400860 7.980655 28 C 10.094740 4.404357 12.174968 2.421965 10.202574 29 C 9.281150 4.948094 10.948987 2.422034 8.982097 30 C 10.212537 5.203012 12.118537 2.791751 10.044395 31 C 11.474888 6.616759 13.395561 4.229693 11.163359 32 H 4.769749 4.230483 4.838650 5.697222 5.924841 33 H 3.245721 3.817286 6.102043 4.692569 3.888682 34 H 2.642745 4.444872 5.188090 5.972101 4.134696 35 H 6.321337 4.870030 5.694101 4.863486 6.510870 36 H 5.984515 5.798459 4.302501 6.375352 6.461747 37 H 6.875138 4.677805 5.930643 5.330804 7.535793 38 H 3.770866 5.622289 5.056985 5.623117 3.251001 39 H 4.680504 7.217179 3.372257 7.354249 4.238037 40 H 4.581417 8.524510 2.163060 9.986856 5.829518 41 H 5.641855 9.388824 2.141541 9.781189 5.300080 42 H 1.081185 6.861990 4.882255 8.273789 3.152447 43 H 7.557579 1.079923 9.796761 2.941685 8.488377 44 H 3.135873 8.551681 5.751254 8.775041 1.080506 45 H 9.162972 2.726929 11.317273 2.161999 9.694875 46 H 7.454994 4.031111 8.803348 2.146696 7.218941 47 H 10.969181 5.068154 13.169611 3.406309 11.139330 48 H 9.610341 5.890344 11.100756 3.406712 9.086293 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805509 6.152550 8.075687 7.531568 8.391764 33 H 5.792724 4.971716 6.892170 6.216032 7.073070 34 H 7.002953 6.439721 8.235340 7.760997 8.568251 35 H 6.183876 4.662460 7.124314 5.845814 6.978314 36 H 7.651091 6.349421 8.708744 7.584963 8.678820 37 H 6.461454 5.534607 7.555079 6.775348 7.690701 38 H 6.962018 5.267271 7.824815 6.357228 7.560744 39 H 8.745050 6.945561 9.631532 8.025169 9.310940 40 H 11.157774 10.230841 12.393543 11.562815 12.578048 41 H 11.162445 9.422360 12.094512 10.502152 11.793639 42 H 9.287853 8.600897 10.443803 9.836398 10.691906 43 H 2.916088 4.304253 4.246765 5.302425 5.276892 44 H 9.947173 8.448721 10.720532 9.341213 10.442423 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149173 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398701 3.329164 0.000000 34 H 9.946945 2.562136 1.782539 0.000000 35 H 8.226896 3.061649 4.269614 4.699688 0.000000 36 H 9.963390 2.502390 4.747986 4.521841 1.777479 37 H 9.003301 2.488095 4.909170 4.831489 1.774752 38 H 8.741222 4.038719 2.568015 3.507107 3.450682 39 H 10.467931 4.301061 4.513786 4.670730 3.444607 40 H 13.943089 4.520722 6.127512 4.696261 6.453724 41 H 12.943852 5.785757 6.577199 6.217359 5.484665 42 H 12.000955 4.678422 3.636454 2.534655 6.707180 43 H 6.618956 5.166569 4.632183 5.206712 5.932628 44 H 11.473278 6.864982 4.778306 5.186492 7.124821 45 H 4.587349 6.825804 5.997177 7.006951 6.639309 46 H 4.600700 5.592621 4.468174 5.939862 3.822061 47 H 2.674358 8.951053 7.786853 9.075400 8.139041 48 H 2.673183 8.067997 6.701713 8.300890 6.074189 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801232 0.000000 39 H 3.095568 4.632684 2.389881 0.000000 40 H 4.975480 6.200916 5.988354 4.955792 0.000000 41 H 4.460484 6.230143 4.724755 2.501792 4.297665 42 H 6.205216 6.991479 4.582164 5.346230 4.212520 43 H 6.842709 5.654938 6.600617 8.272137 9.365424 44 H 7.148529 8.296895 3.768048 4.598901 6.604830 45 H 7.950835 6.661189 7.482072 9.248862 11.196748 46 H 5.533332 4.945279 4.346009 5.923678 9.468868 47 H 9.689026 8.460607 8.859072 10.691134 13.301386 48 H 7.840445 7.199070 6.449748 8.003795 11.902868 41 42 43 44 45 41 H 0.000000 42 H 6.127874 0.000000 43 H 10.431206 7.513240 0.000000 44 H 5.502917 4.168881 9.341036 0.000000 45 H 11.600604 9.310668 2.267046 10.392952 0.000000 46 H 8.400484 8.022887 4.774080 7.655392 4.295411 47 H 13.147644 11.271458 4.702729 11.667786 2.461252 48 H 10.446531 10.256087 6.322302 9.330912 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617384 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6605597169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000684 -0.000003093 -0.000001884 2 9 0.000000547 -0.000002462 -0.000000102 3 9 -0.000000198 0.000001348 0.000000677 4 8 -0.000000318 0.000001411 0.000000705 5 7 0.000000270 -0.000001218 0.000002830 6 7 0.000000109 -0.000000167 -0.000001453 7 7 -0.000000313 0.000000383 0.000004211 8 7 0.000000007 -0.000000790 0.000005441 9 7 -0.000000457 0.000002869 -0.000001120 10 6 0.000000024 0.000000131 0.000000295 11 6 0.000000206 -0.000000422 -0.000001471 12 6 0.000000170 -0.000001430 0.000001429 13 6 0.000000057 0.000000412 0.000000485 14 6 0.000000012 0.000001020 -0.000002728 15 6 0.000000381 -0.000001237 -0.000001856 16 6 0.000000016 -0.000000843 0.000000242 17 6 -0.000000624 0.000001908 0.000000410 18 6 0.000000423 -0.000001027 -0.000001843 19 6 0.000000047 -0.000000618 0.000000165 20 6 -0.000000525 0.000002269 0.000000867 21 6 -0.000000070 -0.000002200 0.000003853 22 6 0.000000711 -0.000002873 -0.000002023 23 6 -0.000000221 0.000000921 0.000000448 24 6 0.000000081 -0.000000289 -0.000001615 25 6 -0.000000389 -0.000000282 0.000005007 26 6 0.000000219 -0.000001169 -0.000002004 27 6 -0.000000248 0.000001223 -0.000000890 28 6 0.000000278 -0.000000290 -0.000001854 29 6 -0.000000403 0.000002094 -0.000000988 30 6 -0.000000193 0.000001303 -0.000001283 31 6 -0.000000336 0.000001957 -0.000001209 32 1 0.000000371 -0.000001429 -0.000001916 33 1 0.000000201 -0.000001507 0.000001577 34 1 0.000000472 -0.000002589 0.000001032 35 1 -0.000000249 0.000002004 -0.000002411 36 1 -0.000000123 0.000001461 -0.000002688 37 1 0.000000120 0.000000673 -0.000004019 38 1 -0.000000436 0.000001531 0.000001883 39 1 -0.000000625 0.000002918 0.000000831 40 1 0.000000325 -0.000001586 0.000000060 41 1 -0.000000747 0.000003491 0.000001044 42 1 0.000000406 -0.000003170 0.000003552 43 1 0.000000894 -0.000003713 -0.000002019 44 1 -0.000000578 0.000001055 0.000006256 45 1 0.000000644 -0.000002328 -0.000002442 46 1 -0.000000333 0.000001918 -0.000000753 47 1 0.000000344 -0.000000931 -0.000002192 48 1 -0.000000633 0.000003363 -0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006256 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000084 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= -1.46D-11 DEPred=-1.05D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.44470332D-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= 1.59817045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 -0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 0.00000 0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 -0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 -0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92504 A55 2.13964 0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21849 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 -0.00000 0.00000 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0.00000 3.13406 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00517 -0.00000 0.00000 -0.00001 -0.00001 0.00516 D86 -3.12664 0.00000 0.00000 -0.00001 -0.00001 -3.12665 D87 3.13890 -0.00000 0.00000 -0.00001 -0.00001 3.13890 D88 0.00709 -0.00000 0.00000 -0.00001 -0.00001 0.00709 D89 -2.95716 -0.00000 0.00000 -0.00009 -0.00009 -2.95724 D90 0.18451 -0.00000 0.00000 -0.00009 -0.00009 0.18442 D91 0.19259 -0.00000 0.00000 -0.00009 -0.00009 0.19250 D92 -2.94894 -0.00000 0.00000 -0.00009 -0.00009 -2.94902 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00069 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 0.00000 0.00000 0.00000 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0.00000 3.13411 D120 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000371 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.907854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757905 -1.550588 2.613059 2 9 0 -3.555505 -0.924526 1.740364 3 9 0 -6.938738 -0.986711 -1.491340 4 8 0 -0.783475 0.306943 -1.221730 5 7 0 -2.203927 2.004652 0.784588 6 7 0 1.569241 -1.036909 0.238644 7 7 0 -1.994757 2.742646 -0.325173 8 7 0 -3.829916 3.466236 0.764824 9 7 0 8.696919 0.780200 -1.731248 10 6 0 -1.506681 -0.179447 -0.116625 11 6 0 -0.867548 -1.537803 0.291025 12 6 0 -1.387863 0.834073 1.047040 13 6 0 -2.976265 -0.397490 -0.489793 14 6 0 -0.783498 -2.491106 -0.903699 15 6 0 0.498763 -1.349462 0.899618 16 6 0 -3.934637 -0.764449 0.453125 17 6 0 -3.420278 -0.237433 -1.803044 18 6 0 2.669158 -0.932620 1.066604 19 6 0 -5.270055 -0.968559 0.152847 20 6 0 -4.752033 -0.433216 -2.158132 21 6 0 -3.306805 2.438521 1.412969 22 6 0 2.416277 -1.173674 2.389629 23 6 0 -5.651810 -0.795512 -1.168969 24 6 0 3.973948 -0.574165 0.479406 25 6 0 -2.993622 3.608022 -0.292517 26 6 0 5.158107 -0.666246 1.223131 27 6 0 4.034365 -0.132196 -0.848533 28 6 0 6.375373 -0.316767 0.660576 29 6 0 5.247184 0.218290 -1.422471 30 6 0 6.421046 0.127675 -0.666460 31 6 0 7.681712 0.489105 -1.256178 32 1 0 -1.519439 -1.969375 1.057714 33 1 0 -0.343552 1.144323 1.131972 34 1 0 -1.718974 0.407336 1.993662 35 1 0 -0.125220 -2.073248 -1.666082 36 1 0 -1.773573 -2.651009 -1.336601 37 1 0 -0.383522 -3.455332 -0.583093 38 1 0 -1.026583 1.241786 -1.341617 39 1 0 -2.695066 0.039533 -2.559105 40 1 0 -5.980303 -1.249140 0.920322 41 1 0 -5.093596 -0.309980 -3.178659 42 1 0 -3.674894 1.985436 2.323017 43 1 0 3.095579 -1.143346 3.228595 44 1 0 -3.115152 4.364814 -1.054086 45 1 0 5.135354 -1.024626 2.246456 46 1 0 3.117531 -0.065116 -1.422098 47 1 0 7.289555 -0.391220 1.238502 48 1 0 5.290869 0.562496 -2.449656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445116 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531211 4.239654 6.295514 0.000000 5 N 4.975489 3.364573 6.045373 2.987510 0.000000 6 N 2.561245 5.341425 8.682228 3.077971 4.877084 7 N 5.885763 4.488934 6.301666 2.864204 1.349058 8 N 7.045040 4.506193 5.880799 4.817503 2.186426 9 N 9.345240 12.848349 15.737004 9.505864 11.254206 10 C 3.802571 2.863779 5.661163 1.407430 2.463459 11 C 2.834449 3.114771 6.351368 2.387171 3.818180 12 C 3.569782 2.876116 6.369525 2.406339 1.450895 13 C 4.990125 2.363659 4.129343 2.416669 2.826807 14 C 3.953237 4.138752 6.363608 2.816065 5.007971 15 C 1.744558 4.162273 7.820786 2.981263 4.309043 16 C 5.225254 1.351425 3.585383 3.725968 3.282247 17 C 6.219610 3.611941 3.610836 2.754451 3.633495 18 C 2.535013 6.261026 9.942719 4.323616 5.696846 19 C 6.536644 2.337056 2.342687 4.862692 4.317432 20 C 7.373750 4.107473 2.352158 4.144169 4.592999 21 C 5.820229 3.388085 5.775653 4.225217 1.341434 22 C 1.715279 6.012138 10.129817 5.047034 5.833027 23 C 7.480530 3.588225 1.340397 4.991881 4.852339 24 C 3.981056 7.642345 11.096881 5.128673 6.701461 25 C 7.009106 4.999230 6.173548 4.079866 2.086759 26 C 4.698481 8.732770 12.401803 6.498218 7.843823 27 C 4.972890 8.058307 11.025081 4.852185 6.793342 28 C 6.073751 10.007880 13.503523 7.428405 8.888687 29 C 6.290314 9.423210 12.245549 6.034650 7.973785 30 C 6.755959 10.316565 13.431535 7.228111 8.945320 31 C 8.189654 11.715488 14.696629 8.467217 10.207227 32 H 2.789405 2.388155 6.068946 3.304411 4.041783 33 H 3.266400 3.868710 7.410772 2.536661 2.078903 34 H 3.217460 2.282731 6.429195 3.350222 2.061179 35 H 4.400469 4.968932 6.901821 2.509194 5.191924 36 H 4.818622 3.952687 5.428883 3.121373 5.134182 37 H 3.891824 4.675993 7.063275 3.836995 5.915729 38 H 5.159575 4.537286 6.319984 0.973348 2.547322 39 H 6.418938 4.489454 4.494669 2.348246 3.909372 40 H 6.954112 2.580211 2.608368 5.832393 4.986642 41 H 8.326054 5.190393 2.590281 4.773606 5.423562 42 H 5.677790 2.970121 5.834009 4.872666 2.128585 43 H 2.451417 6.819064 11.090079 6.079127 6.630824 44 H 7.964955 5.998332 6.591648 4.683070 3.127526 45 H 4.424149 8.706158 12.639473 6.988128 8.073329 46 H 4.904788 7.434323 10.098648 3.923828 6.121383 47 H 6.774658 10.869756 14.500033 8.468411 9.801655 48 H 7.116457 9.900800 12.364534 6.202481 8.289278 6 7 8 9 10 6 N 0.000000 7 N 5.225419 0.000000 8 N 7.050254 2.253771 0.000000 9 N 7.614864 10.960847 13.052462 0.000000 10 C 3.212904 2.969905 4.411959 10.375036 0.000000 11 C 2.488289 4.469065 5.834425 10.046978 1.555570 12 C 3.591454 2.427743 3.601604 10.460622 1.547727 13 C 4.647699 3.294072 4.151044 11.797940 1.531821 14 C 2.992494 5.403147 6.895981 10.063030 2.546810 15 C 1.296341 4.946019 6.476618 8.869423 2.534460 16 C 5.514790 4.082719 4.243445 12.911763 2.561603 17 C 5.450042 3.618988 4.525363 12.160065 2.551318 18 C 1.380656 6.098911 7.853595 6.862626 4.405102 19 C 6.840176 4.972838 4.702757 14.201561 3.854647 20 C 6.787303 4.587853 4.959808 13.510326 3.842454 21 C 6.101924 2.198886 1.322851 12.519006 3.526169 22 C 2.315796 6.493453 7.948817 7.761811 4.760189 23 C 7.360926 5.157963 5.022086 14.445935 4.320771 24 C 2.460633 6.875611 8.792417 5.387741 5.527056 25 C 6.532781 1.321996 1.355530 12.113433 4.072696 26 C 3.739861 8.073491 9.903131 4.831538 6.815520 27 C 2.842058 6.699921 8.797645 4.832293 5.589375 28 C 4.878067 8.966091 10.884388 3.509093 7.921469 29 C 4.226356 7.747396 9.885704 3.508812 6.890436 30 C 5.071044 8.819314 10.875513 2.595989 7.952704 31 C 6.474991 9.978942 12.060901 1.158047 9.282893 32 H 3.328711 4.933704 5.913540 10.941318 2.140812 33 H 3.035554 2.721100 4.204856 9.490033 2.159683 34 H 3.997285 3.302533 3.914459 11.068189 2.200613 35 H 2.751941 5.337231 7.093656 9.272354 2.809934 36 H 4.032508 5.492123 6.787137 11.025431 2.769149 37 H 3.215168 6.409175 7.848734 10.085257 3.494352 38 H 3.798418 2.055018 4.152583 9.742246 1.936751 39 H 5.212527 3.575990 4.907004 11.446015 2.725054 40 H 7.583228 5.776693 5.184893 15.052239 4.715167 41 H 7.523283 5.202279 5.604262 13.909054 4.717950 42 H 6.401573 3.226319 2.155171 13.074839 3.916596 43 H 3.358696 7.324051 8.676456 7.724965 5.770649 44 H 7.265900 2.101911 2.150991 12.362566 4.910838 45 H 4.092508 8.464284 10.136032 5.635979 7.100360 46 H 2.469746 5.934835 8.094449 5.651522 4.806315 47 H 5.842826 9.922935 11.779090 3.488884 8.902526 48 H 4.861643 7.896001 10.097193 3.487790 7.224970 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521245 2.530143 0.000000 14 C 1.530757 3.902238 3.059865 0.000000 15 C 1.507536 2.889449 3.861675 2.489879 0.000000 16 C 3.167236 3.064974 1.393639 3.840832 4.494066 17 C 3.548594 3.660849 1.395491 3.583361 4.888750 18 C 3.670975 4.425043 5.880436 4.269872 2.216360 19 C 4.441306 4.372697 2.449608 4.854239 5.829410 20 C 4.723103 4.816304 2.436798 4.643036 6.144933 21 C 4.797904 2.527943 3.431139 6.002937 5.393949 22 C 3.914107 4.506116 6.162227 4.777049 2.434726 23 C 5.056851 5.074198 2.788950 5.161964 6.512716 24 C 4.940058 5.572644 7.019688 5.312338 3.585328 25 C 5.598233 3.473854 4.010404 6.515946 6.180176 26 C 6.159298 6.718012 8.317111 6.569337 4.720267 27 C 5.225235 5.824726 7.024814 5.364635 4.127742 28 C 7.354414 7.857584 9.422473 7.643569 5.971444 29 C 6.588617 7.106442 8.299047 6.631672 5.513387 30 C 7.537520 8.025842 9.413632 7.669404 6.301426 31 C 8.921438 9.363814 10.722214 8.981408 7.721563 32 H 1.095001 2.806554 2.643471 2.158924 2.117174 33 H 2.859293 1.092727 3.455211 4.189731 2.642431 34 H 2.721665 1.089878 2.897598 4.203663 3.033418 35 H 2.160561 4.172267 3.510025 1.090488 2.737890 36 H 2.170087 4.239848 2.691078 1.092347 3.443576 37 H 2.162241 4.697343 4.010164 1.092017 2.722417 38 H 3.227527 2.449987 2.685906 3.766344 3.750251 39 H 3.735111 3.917187 2.133569 3.577512 4.908423 40 H 5.159419 5.044437 3.426073 5.645912 6.479876 41 H 5.604082 5.735664 3.423559 5.339448 6.999097 42 H 4.942003 2.860815 3.752108 6.229871 5.528745 43 H 4.948867 5.363825 7.158910 5.825766 3.494290 44 H 6.457703 4.456948 4.797631 7.243125 7.037776 45 H 6.334185 6.888086 8.583631 6.863443 4.839160 46 H 4.580879 5.215722 6.173655 4.623007 3.727983 47 H 8.291604 8.765591 10.410288 8.612359 6.866434 48 H 7.060361 7.543613 8.550330 6.972260 6.151220 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634360 6.767525 0.000000 19 C 1.383897 2.789575 7.991705 0.000000 20 C 2.756177 1.392117 8.106935 2.428077 0.000000 21 C 3.402130 4.185253 6.869985 4.129219 4.805030 22 C 6.652189 7.247098 1.368375 8.007807 8.521448 23 C 2.362380 2.386051 8.617139 1.386679 1.385388 24 C 7.910917 7.745808 1.475049 9.258174 9.116974 25 C 4.534313 4.153462 7.384558 5.130847 4.785826 26 C 9.125817 9.106607 2.508052 10.487300 10.473686 27 C 8.099324 7.516241 2.484395 9.395451 8.888557 28 C 10.321810 10.101015 3.778911 11.674700 11.479453 29 C 9.422816 8.687774 3.763815 10.700586 10.047387 30 C 10.454163 9.913465 4.266662 11.770932 11.286159 31 C 11.808161 11.139170 5.704588 13.109478 12.500488 32 H 2.765963 3.846654 4.315007 3.985917 4.811559 33 H 4.123121 4.470996 3.659834 5.449164 5.722596 34 H 2.942022 4.210123 4.680878 4.229878 5.209929 35 H 4.551444 3.774438 4.071505 5.567600 4.933479 36 H 3.381186 2.958810 5.335364 4.156258 3.803254 37 H 4.574386 4.589667 4.290039 5.532075 5.540561 38 H 3.962683 2.851452 4.917933 5.012595 4.165490 39 H 3.355064 1.083638 6.547193 3.873177 2.148344 40 H 2.153590 3.872209 8.656486 1.082680 3.413394 41 H 3.839216 2.167389 8.869627 3.400558 1.083203 42 H 3.335541 4.693650 7.095112 3.997532 5.204882 43 H 7.567742 8.282177 2.213695 8.914853 9.544952 44 H 5.408566 4.672763 8.125169 5.877513 5.188389 45 H 9.249241 9.498261 2.735442 10.614089 10.840230 46 H 7.330661 6.551165 2.673432 8.581857 7.912476 47 H 11.257823 11.134414 4.655184 12.619658 12.511543 48 H 9.762012 8.771663 4.633878 10.984092 10.096351 21 22 23 24 25 21 C 0.000000 22 C 6.837799 0.000000 23 C 4.756513 8.826135 0.000000 24 C 7.934557 2.536671 9.768386 0.000000 25 C 2.091530 7.702307 5.217781 8.162940 0.000000 26 C 9.018334 3.022553 11.072179 1.401370 9.328302 27 C 8.100356 3.766773 9.714148 1.400860 7.980663 28 C 10.094666 4.404357 12.174957 2.421966 10.202471 29 C 9.281157 4.948101 10.948978 2.422034 8.982090 30 C 10.212499 5.203015 12.118525 2.791752 10.044333 31 C 11.474846 6.616763 13.395546 4.229694 11.163290 32 H 4.769740 4.230485 4.838653 5.697223 5.924836 33 H 3.245732 3.817260 6.102040 4.692532 3.888682 34 H 2.642750 4.444849 5.188090 5.972075 4.134698 35 H 6.321320 4.870034 5.694113 4.863491 6.510855 36 H 5.984501 5.798461 4.302522 6.375356 6.461741 37 H 6.875125 4.677811 5.930662 5.330814 7.535783 38 H 3.770853 5.622271 5.056987 5.623088 3.250988 39 H 4.680464 7.217179 3.372256 7.354245 4.238003 40 H 4.581390 8.524501 2.163059 9.986847 5.829516 41 H 5.641801 9.388823 2.141541 9.781186 5.300042 42 H 1.081185 6.861981 4.882196 8.273769 3.152448 43 H 7.557565 1.079923 9.796753 2.941690 8.488350 44 H 3.135873 8.551651 5.751243 8.774991 1.080506 45 H 9.162868 2.726920 11.317267 2.161999 9.694744 46 H 7.455059 4.031119 8.803346 2.146695 7.219009 47 H 10.969080 5.068152 13.169597 3.406309 11.139195 48 H 9.610377 5.890352 11.100747 3.406712 9.086323 26 27 28 29 30 26 C 0.000000 27 C 2.416567 0.000000 28 C 1.385764 2.791378 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407681 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455584 2.455183 1.437942 32 H 6.805522 6.152540 8.075698 7.531559 8.391764 33 H 5.792643 4.971726 6.892094 6.216031 7.073028 34 H 7.002894 6.439727 8.235284 7.760996 8.568220 35 H 6.183910 4.662426 7.124344 5.845786 6.978317 36 H 7.651124 6.349392 8.708773 7.584937 8.678823 37 H 6.461509 5.534566 7.555129 6.775316 7.690712 38 H 6.961961 5.267272 7.824757 6.357218 7.560705 39 H 8.745042 6.945559 9.631519 8.025161 9.310928 40 H 11.157761 10.230836 12.393528 11.562806 12.578035 41 H 11.162441 9.422355 12.094504 10.502142 11.793629 42 H 9.287791 8.600917 10.443741 9.836409 10.691878 43 H 2.916081 4.304267 4.246765 5.302440 5.276901 44 H 9.947065 8.448725 10.720417 9.341200 10.442350 45 H 1.084503 3.404051 2.133946 3.875354 3.386130 46 H 3.394487 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084098 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398657 3.329164 0.000000 34 H 9.946911 2.562141 1.782539 0.000000 35 H 8.226899 3.061650 4.269606 4.699688 0.000000 36 H 9.963393 2.502389 4.747984 4.521847 1.777479 37 H 9.003313 2.488097 4.909162 4.831491 1.774751 38 H 8.741180 4.038719 2.568009 3.507107 3.450679 39 H 10.467916 4.301068 4.513782 4.670730 3.444625 40 H 13.943074 4.520721 6.127513 4.696264 6.453731 41 H 12.943839 5.785762 6.577192 6.217356 5.484685 42 H 12.000923 4.678409 3.636468 2.534660 6.707161 43 H 6.618966 5.166569 4.632157 5.206687 5.932632 44 H 11.473197 6.864980 4.778303 5.186494 7.124807 45 H 4.587348 6.825829 5.997069 7.006871 6.639368 46 H 4.600700 5.592599 4.468234 5.939900 3.821983 47 H 2.674357 8.951069 7.786756 9.075326 8.139085 48 H 2.673183 8.067981 6.701738 8.300907 6.074138 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963821 4.801230 0.000000 39 H 3.095591 4.632703 2.389880 0.000000 40 H 4.975492 6.200927 5.988358 4.955792 0.000000 41 H 4.460510 6.230169 4.724754 2.501790 4.297664 42 H 6.205195 6.991464 4.582151 5.346187 4.212475 43 H 6.842711 5.654944 6.600599 8.272136 9.365412 44 H 7.148526 8.296886 3.768036 4.598871 6.604836 45 H 7.950893 6.661282 7.482002 9.248856 11.196735 46 H 5.533268 4.945186 4.346050 5.923683 9.468866 47 H 9.689070 8.460680 8.858999 10.691118 13.301368 48 H 7.840399 7.199008 6.449759 8.003788 11.902861 41 42 43 44 45 41 H 0.000000 42 H 6.127812 0.000000 43 H 10.431203 7.513232 0.000000 44 H 5.502885 4.168881 9.341005 0.000000 45 H 11.600604 9.310576 2.267020 10.392810 0.000000 46 H 8.400481 8.022948 4.774097 7.655459 4.295411 47 H 13.147636 11.271371 4.702723 11.667637 2.461251 48 H 10.446520 10.256124 6.322320 9.330940 4.959496 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598213 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6630775854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= 0.000000 0.000000 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3065 365. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000549 -0.000003636 -0.000002471 2 9 0.000000351 -0.000002348 -0.000000219 3 9 -0.000000576 0.000001173 0.000000543 4 8 -0.000000457 0.000001337 0.000000351 5 7 -0.000000761 -0.000001011 0.000003084 6 7 0.000000352 -0.000000579 -0.000001269 7 7 -0.000000559 -0.000000781 0.000003081 8 7 -0.000000884 -0.000002395 0.000004257 9 7 -0.000000687 0.000002509 -0.000001042 10 6 0.000000379 -0.000000226 0.000000584 11 6 0.000000142 -0.000000287 -0.000001520 12 6 0.000000322 -0.000001024 0.000001413 13 6 -0.000000537 0.000000274 -0.000000259 14 6 -0.000000098 0.000000806 -0.000002861 15 6 0.000000313 -0.000000479 -0.000001326 16 6 0.000000499 -0.000000989 0.000000513 17 6 -0.000000218 0.000001992 0.000000966 18 6 -0.000000024 -0.000001210 -0.000001783 19 6 -0.000000083 -0.000000563 0.000000005 20 6 -0.000000661 0.000002152 0.000000639 21 6 0.000001504 -0.000001444 0.000004516 22 6 0.000000938 -0.000002344 -0.000001630 23 6 0.000000129 0.000001151 0.000000724 24 6 0.000000375 -0.000000459 -0.000001517 25 6 0.000000384 0.000001467 0.000006799 26 6 0.000000625 -0.000000950 -0.000002139 27 6 -0.000000229 0.000001490 -0.000001384 28 6 -0.000000257 -0.000000550 -0.000001661 29 6 -0.000000358 0.000002033 -0.000000644 30 6 -0.000000097 0.000001247 -0.000001580 31 6 -0.000000170 0.000002470 -0.000001307 32 1 0.000000521 -0.000001520 -0.000001902 33 1 0.000000148 -0.000001310 0.000001759 34 1 0.000000325 -0.000002659 0.000000957 35 1 -0.000000270 0.000002045 -0.000002341 36 1 -0.000000182 0.000001514 -0.000002725 37 1 0.000000071 0.000000670 -0.000004068 38 1 -0.000000426 0.000001631 0.000001953 39 1 -0.000000556 0.000002907 0.000000910 40 1 0.000000403 -0.000001623 0.000000173 41 1 -0.000000792 0.000003479 0.000000961 42 1 0.000000238 -0.000003068 0.000003317 43 1 0.000000992 -0.000003703 -0.000002165 44 1 -0.000000681 0.000000960 0.000006133 45 1 0.000000609 -0.000002498 -0.000002330 46 1 -0.000000292 0.000001992 -0.000000749 47 1 0.000000380 -0.000001051 -0.000002149 48 1 -0.000000694 0.000003413 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006799 RMS 0.000001745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000985 RMS 0.000000165 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= 6.78D-11 DEPred=-4.91D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.63336878D-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: 0.29601 0.70399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.115339D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757908 -1.550579 2.613062 2 9 0 -3.555508 -0.924520 1.740367 3 9 0 -6.938739 -0.986739 -1.491338 4 8 0 -0.783481 0.306938 -1.221738 5 7 0 -2.203937 2.004657 0.784570 6 7 0 1.569242 -1.036902 0.238647 7 7 0 -1.994773 2.742639 -0.325200 8 7 0 -3.829906 3.466262 0.764820 9 7 0 8.696925 0.780193 -1.731244 10 6 0 -1.506684 -0.179448 -0.116628 11 6 0 -0.867548 -1.537798 0.291031 12 6 0 -1.387871 0.834081 1.047030 13 6 0 -2.976268 -0.397498 -0.489793 14 6 0 -0.783496 -2.491109 -0.903688 15 6 0 0.498764 -1.349452 0.899623 16 6 0 -3.934639 -0.764453 0.453127 17 6 0 -3.420281 -0.237451 -1.803046 18 6 0 2.669159 -0.932614 1.066606 19 6 0 -5.270057 -0.968569 0.152849 20 6 0 -4.752035 -0.433242 -2.158133 21 6 0 -3.306796 2.438547 1.412968 22 6 0 2.416280 -1.173665 2.389632 23 6 0 -5.651811 -0.795533 -1.168968 24 6 0 3.973950 -0.574163 0.479408 25 6 0 -2.993623 3.608033 -0.292530 26 6 0 5.158115 -0.666305 1.223114 27 6 0 4.034361 -0.132134 -0.848512 28 6 0 6.375383 -0.316827 0.660560 29 6 0 5.247180 0.218352 -1.422448 30 6 0 6.421050 0.127676 -0.666456 31 6 0 7.681717 0.489103 -1.256173 32 1 0 -1.519436 -1.969368 1.057723 33 1 0 -0.343561 1.144333 1.131967 34 1 0 -1.718987 0.407347 1.993653 35 1 0 -0.125216 -2.073255 -1.666072 36 1 0 -1.773571 -2.651013 -1.336591 37 1 0 -0.383522 -3.455334 -0.583076 38 1 0 -1.026591 1.241780 -1.341629 39 1 0 -2.695068 0.039511 -2.559107 40 1 0 -5.980303 -1.249147 0.920328 41 1 0 -5.093599 -0.310014 -3.178661 42 1 0 -3.674879 1.985473 2.323023 43 1 0 3.095584 -1.143332 3.228596 44 1 0 -3.115156 4.364820 -1.054104 45 1 0 5.135367 -1.024737 2.246421 46 1 0 3.117522 -0.065007 -1.422064 47 1 0 7.289570 -0.391330 1.238471 48 1 0 5.290861 0.562604 -2.449618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445121 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531218 4.239657 6.295513 0.000000 5 N 4.975501 3.364576 6.045375 2.987510 0.000000 6 N 2.561245 5.341429 8.682230 3.077976 4.877089 7 N 5.885776 4.488933 6.301661 2.864202 1.349057 8 N 7.045050 4.506212 5.880843 4.817515 2.186425 9 N 9.345238 12.848355 15.737013 9.505875 11.254217 10 C 3.802576 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114774 6.351368 2.387171 3.818181 12 C 3.569794 2.876116 6.369524 2.406341 1.450895 13 C 4.990128 2.363660 4.129343 2.416669 2.826808 14 C 3.953233 4.138753 6.363606 2.816064 5.007971 15 C 1.744557 4.162276 7.820787 2.981266 4.309045 16 C 5.225257 1.351425 3.585384 3.725969 3.282248 17 C 6.219612 3.611942 3.610836 2.754450 3.633496 18 C 2.535013 6.261030 9.942722 4.323624 5.696855 19 C 6.536646 2.337056 2.342687 4.862691 4.317434 20 C 7.373752 4.107473 2.352158 4.144167 4.593000 21 C 5.820238 3.388107 5.775689 4.225227 1.341433 22 C 1.715280 6.012144 10.129820 5.047043 5.833040 23 C 7.480531 3.588225 1.340398 4.991880 4.852341 24 C 3.981055 7.642350 11.096885 5.128682 6.701472 25 C 7.009117 4.999242 6.173574 4.079875 2.086759 26 C 4.698481 8.732781 12.401807 6.498236 7.843862 27 C 4.972889 8.058305 11.025085 4.852183 6.793320 28 C 6.073749 10.007890 13.503529 7.428422 8.888723 29 C 6.290312 9.423210 12.245555 6.034651 7.973767 30 C 6.755957 10.316571 13.431542 7.228122 8.945330 31 C 8.189653 11.715495 14.696637 8.467228 10.207237 32 H 2.789402 2.388158 6.068947 3.304411 4.041785 33 H 3.266409 3.868708 7.410774 2.536668 2.078904 34 H 3.217476 2.282725 6.429187 3.350222 2.061178 35 H 4.400464 4.968935 6.901822 2.509195 5.191925 36 H 4.818619 3.952689 5.428878 3.121368 5.134179 37 H 3.891819 4.675992 7.063269 3.836996 5.915730 38 H 5.159582 4.537287 6.319985 0.973348 2.547321 39 H 6.418938 4.489454 4.494670 2.348242 3.909371 40 H 6.954114 2.580209 2.608369 5.832392 4.986643 41 H 8.326055 5.190393 2.590282 4.773604 5.423564 42 H 5.677799 2.970151 5.834053 4.872678 2.128586 43 H 2.451420 6.819071 11.090083 6.079136 6.630838 44 H 7.964966 5.998341 6.591672 4.683078 3.127525 45 H 4.424148 8.706172 12.639475 6.988150 8.073389 46 H 4.904787 7.434316 10.098652 3.923811 6.121328 47 H 6.774656 10.869771 14.500040 8.468433 9.801706 48 H 7.116455 9.900796 12.364542 6.202474 8.289239 6 7 8 9 10 6 N 0.000000 7 N 5.225425 0.000000 8 N 7.050258 2.253771 0.000000 9 N 7.614864 10.960865 13.052463 0.000000 10 C 3.212907 2.969903 4.411973 10.375043 0.000000 11 C 2.488290 4.469063 5.834437 10.046980 1.555570 12 C 3.591459 2.427744 3.601604 10.460631 1.547727 13 C 4.647701 3.294068 4.151071 11.797948 1.531822 14 C 2.992495 5.403143 6.895998 10.063034 2.546810 15 C 1.296341 4.946021 6.476623 8.869424 2.534462 16 C 5.514792 4.082715 4.243474 12.911770 2.561604 17 C 5.450044 3.618983 4.525397 12.160075 2.551318 18 C 1.380655 6.098924 7.853599 6.862625 4.405106 19 C 6.840179 4.972834 4.702793 14.201568 3.854648 20 C 6.787305 4.587848 4.959849 13.510336 3.842455 21 C 6.101928 2.198886 1.322852 12.519006 3.526182 22 C 2.315796 6.493469 7.948822 7.761808 4.760194 23 C 7.360928 5.157958 5.022128 14.445944 4.320771 24 C 2.460633 6.875626 8.792421 5.387740 5.527061 25 C 6.532787 1.321996 1.355529 12.113442 4.072706 26 C 3.739857 8.073537 9.903164 4.831538 6.815532 27 C 2.842065 6.699899 8.797613 4.832293 5.589371 28 C 4.878064 8.966135 10.884418 3.509093 7.921481 29 C 4.226361 7.747379 9.885674 3.508811 6.890435 30 C 5.071045 8.819330 10.875514 2.595989 7.952710 31 C 6.474992 9.978958 12.060902 1.158047 9.282900 32 H 3.328711 4.933703 5.913554 10.941319 2.140812 33 H 3.035560 2.721107 4.204849 9.490045 2.159685 34 H 3.997293 3.302533 3.914456 11.068201 2.200610 35 H 2.751939 5.337229 7.093673 9.272356 2.809935 36 H 4.032508 5.492114 6.787156 11.025434 2.769146 37 H 3.215172 6.409173 7.848749 10.085261 3.494352 38 H 3.798423 2.055014 4.152592 9.742259 1.936751 39 H 5.212527 3.575983 4.907033 11.446024 2.725052 40 H 7.583230 5.776689 5.184927 15.052244 4.715167 41 H 7.523285 5.202274 5.604304 13.909066 4.717951 42 H 6.401577 3.226319 2.155171 13.074835 3.916612 43 H 3.358696 7.324068 8.676460 7.724958 5.770655 44 H 7.265907 2.101911 2.150991 12.362577 4.910847 45 H 4.092499 8.464352 10.136090 5.635981 7.100376 46 H 2.469759 5.934775 8.094385 5.651521 4.806302 47 H 5.842821 9.922997 11.779138 3.488885 8.902543 48 H 4.861650 7.895960 10.097140 3.487789 7.224964 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521245 2.530142 0.000000 14 C 1.530758 3.902238 3.059863 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840831 4.494067 17 C 3.548593 3.660848 1.395491 3.583358 4.888750 18 C 3.670975 4.425052 5.880440 4.269870 2.216360 19 C 4.441306 4.372696 2.449608 4.854238 5.829411 20 C 4.723102 4.816304 2.436798 4.643032 6.144933 21 C 4.797915 2.527943 3.431166 6.002952 5.393954 22 C 3.914108 4.506128 6.162232 4.777047 2.434727 23 C 5.056850 5.074197 2.788950 5.161961 6.512716 24 C 4.940059 5.572654 7.019694 5.312338 3.585327 25 C 5.598242 3.473855 4.010423 6.515957 6.180182 26 C 6.159293 6.718043 8.317121 6.569318 4.720264 27 C 5.225243 5.824710 7.024815 5.364658 4.127746 28 C 7.354411 7.857612 9.422484 7.643554 5.971441 29 C 6.588624 7.106430 8.299049 6.631693 5.513391 30 C 7.537522 8.025852 9.413640 7.669407 6.301427 31 C 8.921440 9.363823 10.722222 8.981411 7.721564 32 H 1.095001 2.806555 2.643471 2.158924 2.117174 33 H 2.859294 1.092727 3.455213 4.189734 2.642434 34 H 2.721664 1.089878 2.897591 4.203662 3.033424 35 H 2.160560 4.172268 3.510027 1.090488 2.737888 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010161 1.092017 2.722419 38 H 3.227527 2.449986 2.685907 3.766344 3.750253 39 H 3.735108 3.917185 2.133568 3.577508 4.908421 40 H 5.159419 5.044435 3.426072 5.645910 6.479877 41 H 5.604082 5.735664 3.423559 5.339444 6.999097 42 H 4.942018 2.860816 3.752138 6.229891 5.528751 43 H 4.948868 5.363838 7.158916 5.825765 3.494291 44 H 6.457711 4.456949 4.797646 7.243136 7.037782 45 H 6.334174 6.888132 8.583642 6.863408 4.839151 46 H 4.580894 5.215683 6.173650 4.623054 3.727991 47 H 8.291598 8.765630 10.410301 8.612335 6.866430 48 H 7.060372 7.543587 8.550330 6.972294 6.151225 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767528 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402159 4.185282 6.869987 4.129253 4.805064 22 C 6.652193 7.247102 1.368375 8.007811 8.521451 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910921 7.745813 1.475049 9.258178 9.116979 25 C 4.534330 4.153486 7.384566 5.130867 4.785853 26 C 9.125825 9.106615 2.508051 10.487307 10.473692 27 C 8.099324 7.516244 2.484396 9.395453 8.888562 28 C 10.321819 10.101024 3.778910 11.674708 11.479461 29 C 9.422817 8.687779 3.763815 10.700590 10.047393 30 C 10.454169 9.913474 4.266662 11.770939 11.286167 31 C 11.808168 11.139179 5.704587 13.109485 12.500498 32 H 2.765964 3.846653 4.315005 3.985918 4.811559 33 H 4.123121 4.470999 3.659844 5.449163 5.722599 34 H 2.942014 4.210117 4.680890 4.229870 5.209922 35 H 4.551446 3.774439 4.071501 5.567602 4.933479 36 H 3.381185 2.958803 5.335363 4.156256 3.803247 37 H 4.574383 4.589662 4.290039 5.532070 5.540555 38 H 3.962683 2.851453 4.917941 5.012595 4.165490 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335578 4.693682 7.095114 3.997575 5.204921 43 H 7.567748 8.282182 2.213694 8.914858 9.544957 44 H 5.408580 4.672784 8.125178 5.877531 5.188415 45 H 9.249251 9.498269 2.735440 10.614096 10.840234 46 H 7.330657 6.551164 2.673433 8.581856 7.912479 47 H 11.257835 11.134425 4.655183 12.619667 12.511552 48 H 9.762011 8.771667 4.633878 10.984094 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837803 0.000000 23 C 4.756549 8.826138 0.000000 24 C 7.934558 2.536670 9.768390 0.000000 25 C 2.091530 7.702316 5.217806 8.162948 0.000000 26 C 9.018363 3.022555 11.072185 1.401369 9.328343 27 C 8.100326 3.766769 9.714151 1.400860 7.980634 28 C 10.094691 4.404356 12.174963 2.421965 10.202508 29 C 9.281129 4.948096 10.948983 2.422034 8.982065 30 C 10.212498 5.203013 12.118532 2.791752 10.044341 31 C 11.474844 6.616760 13.395554 4.229694 11.163297 32 H 4.769755 4.230483 4.838653 5.697222 5.924846 33 H 3.245722 3.817271 6.102041 4.692544 3.888681 34 H 2.642746 4.444866 5.188082 5.972088 4.134697 35 H 6.321336 4.870030 5.694114 4.863489 6.510868 36 H 5.984519 5.798460 4.302517 6.375355 6.461752 37 H 6.875140 4.677809 5.930656 5.330815 7.535794 38 H 3.770860 5.622281 5.056987 5.623098 3.250996 39 H 4.680487 7.217181 3.372257 7.354249 4.238025 40 H 4.581421 8.524504 2.163060 9.986850 5.829535 41 H 5.641835 9.388827 2.141541 9.781191 5.300070 42 H 1.081185 6.861983 4.882238 8.273769 3.152447 43 H 7.557568 1.079923 9.796757 2.941686 8.488359 44 H 3.135873 8.551662 5.751265 8.775001 1.080506 45 H 9.162919 2.726925 11.317271 2.161999 9.694807 46 H 7.455001 4.031114 8.803348 2.146695 7.218944 47 H 10.969121 5.068153 13.169605 3.406309 11.139251 48 H 9.610330 5.890347 11.100752 3.406712 9.086272 26 27 28 29 30 26 C 0.000000 27 C 2.416567 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790976 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805514 6.152546 8.075692 7.531565 8.391765 33 H 5.792682 4.971707 6.892128 6.216017 7.073039 34 H 7.002927 6.439717 8.235313 7.760989 8.568232 35 H 6.183890 4.662450 7.124328 5.845807 6.978319 36 H 7.651106 6.349413 8.708759 7.584957 8.678825 37 H 6.461482 5.534601 7.555108 6.775347 7.690717 38 H 6.961989 5.267261 7.824783 6.357212 7.560718 39 H 8.745048 6.945561 9.631528 8.025166 9.310936 40 H 11.157766 10.230836 12.393534 11.562808 12.578040 41 H 11.162447 9.422361 12.094512 10.502151 11.793638 42 H 9.287816 8.600889 10.443761 9.836383 10.691875 43 H 2.916084 4.304258 4.246764 5.302430 5.276895 44 H 9.947108 8.448696 10.720458 9.341175 10.442361 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398668 3.329163 0.000000 34 H 9.946923 2.562139 1.782539 0.000000 35 H 8.226901 3.061650 4.269609 4.699688 0.000000 36 H 9.963396 2.502391 4.747984 4.521843 1.777480 37 H 9.003318 2.488095 4.909165 4.831490 1.774752 38 H 8.741193 4.038719 2.568015 3.507106 3.450681 39 H 10.467925 4.301066 4.513784 4.670724 3.444624 40 H 13.943079 4.520722 6.127511 4.696255 6.453732 41 H 12.943850 5.785762 6.577196 6.217350 5.484685 42 H 12.000919 4.678428 3.636456 2.534656 6.707179 43 H 6.618959 5.166569 4.632168 5.206705 5.932628 44 H 11.473207 6.864988 4.778304 5.186492 7.124819 45 H 4.587349 6.825814 5.997126 7.006919 6.639331 46 H 4.600699 5.592612 4.468185 5.939870 3.822035 47 H 2.674358 8.951060 7.786803 9.075367 8.139060 48 H 2.673183 8.067991 6.701707 8.300887 6.074174 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963816 4.801231 0.000000 39 H 3.095581 4.632698 2.389879 0.000000 40 H 4.975490 6.200922 5.988357 4.955792 0.000000 41 H 4.460503 6.230162 4.724755 2.501792 4.297665 42 H 6.205219 6.991482 4.582159 5.346213 4.212517 43 H 6.842711 5.654943 6.600609 8.272139 9.365416 44 H 7.148535 8.296897 3.768044 4.598891 6.604852 45 H 7.950859 6.661231 7.482040 9.248861 11.196740 46 H 5.533310 4.945253 4.346014 5.923681 9.468865 47 H 9.689047 8.460644 8.859035 10.691129 13.301376 48 H 7.840431 7.199058 6.449738 8.003792 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127850 0.000000 43 H 10.431207 7.513232 0.000000 44 H 5.502913 4.168881 9.341014 0.000000 45 H 11.600607 9.310621 2.267035 10.392878 0.000000 46 H 8.400486 8.022896 4.774086 7.655393 4.295411 47 H 13.147644 11.271406 4.702725 11.667699 2.461251 48 H 10.446530 10.256079 6.322308 9.330886 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598212 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6614049643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2821 2508. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000870 -0.000003157 -0.000001980 2 9 0.000000494 -0.000002395 -0.000000159 3 9 -0.000000332 0.000001238 0.000000607 4 8 -0.000000326 0.000001431 0.000000693 5 7 0.000000041 -0.000001160 0.000003266 6 7 0.000000089 -0.000000174 -0.000001664 7 7 -0.000000265 0.000000240 0.000003897 8 7 -0.000000049 -0.000001418 0.000005282 9 7 -0.000000527 0.000002692 -0.000001087 10 6 -0.000000105 -0.000000025 0.000000210 11 6 0.000000195 -0.000000482 -0.000001629 12 6 0.000000192 -0.000001451 0.000001493 13 6 -0.000000124 0.000000322 0.000000344 14 6 -0.000000064 0.000001064 -0.000002742 15 6 0.000000302 -0.000001045 -0.000001595 16 6 0.000000212 -0.000000884 0.000000063 17 6 -0.000000331 0.000001927 0.000000807 18 6 0.000000315 -0.000001195 -0.000001599 19 6 0.000000181 -0.000000603 0.000000306 20 6 -0.000000494 0.000002256 0.000000704 21 6 0.000000158 -0.000001900 0.000003901 22 6 0.000000614 -0.000002724 -0.000001858 23 6 -0.000000270 0.000001012 0.000000573 24 6 0.000000220 -0.000000298 -0.000001567 25 6 -0.000000401 0.000000234 0.000005274 26 6 0.000000400 -0.000001114 -0.000001967 27 6 -0.000000187 0.000001353 -0.000001126 28 6 0.000000171 -0.000000360 -0.000001880 29 6 -0.000000355 0.000002128 -0.000000959 30 6 -0.000000221 0.000001243 -0.000001319 31 6 -0.000000297 0.000002169 -0.000001237 32 1 0.000000420 -0.000001431 -0.000001922 33 1 0.000000191 -0.000001392 0.000001582 34 1 0.000000471 -0.000002577 0.000001045 35 1 -0.000000272 0.000001997 -0.000002391 36 1 -0.000000141 0.000001487 -0.000002695 37 1 0.000000111 0.000000651 -0.000004021 38 1 -0.000000421 0.000001528 0.000001873 39 1 -0.000000667 0.000002894 0.000000808 40 1 0.000000307 -0.000001604 0.000000058 41 1 -0.000000779 0.000003475 0.000000970 42 1 0.000000459 -0.000003135 0.000003401 43 1 0.000000869 -0.000003757 -0.000002088 44 1 -0.000000597 0.000001015 0.000006213 45 1 0.000000633 -0.000002390 -0.000002421 46 1 -0.000000369 0.000001952 -0.000000760 47 1 0.000000331 -0.000000997 -0.000002183 48 1 -0.000000654 0.000003358 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001709 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 0.000000036 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= -7.41D-11 DEPred=-1.12D-10 R= 6.65D-01 Trust test= 6.65D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.25223097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.96953 0.03047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 -0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 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3.13855 D97 3.14004 0.00000 -0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02107 -0.00000 -0.00000 -0.00000 -0.00000 0.02107 D103 0.00804 -0.00000 -0.00000 -0.00000 -0.00000 0.00804 D104 -3.12059 0.00000 -0.00000 0.00000 0.00000 -3.12059 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 -0.00000 0.00000 0.00000 -3.13947 D111 3.12438 -0.00000 0.00000 -0.00000 -0.00000 3.12438 D112 -0.01067 -0.00000 0.00000 -0.00000 -0.00000 -0.01067 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 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13411 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.936797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550561 2.613064 2 9 0 -3.555511 -0.924512 1.740366 3 9 0 -6.938731 -0.986760 -1.491352 4 8 0 -0.783481 0.306955 -1.221731 5 7 0 -2.203952 2.004662 0.784580 6 7 0 1.569246 -1.036891 0.238647 7 7 0 -1.994797 2.742646 -0.325190 8 7 0 -3.829935 3.466250 0.764832 9 7 0 8.696939 0.780153 -1.731252 10 6 0 -1.506684 -0.179436 -0.116625 11 6 0 -0.867544 -1.537785 0.291033 12 6 0 -1.387877 0.834091 1.047036 13 6 0 -2.976267 -0.397493 -0.489794 14 6 0 -0.783492 -2.491094 -0.903688 15 6 0 0.498767 -1.349437 0.899624 16 6 0 -3.934638 -0.764451 0.453123 17 6 0 -3.420276 -0.237452 -1.803049 18 6 0 2.669163 -0.932604 1.066606 19 6 0 -5.270054 -0.968575 0.152842 20 6 0 -4.752027 -0.433251 -2.158140 21 6 0 -3.306815 2.438540 1.412978 22 6 0 2.416284 -1.173651 2.389633 23 6 0 -5.651805 -0.795544 -1.168978 24 6 0 3.973956 -0.574161 0.479406 25 6 0 -2.993654 3.608031 -0.292519 26 6 0 5.158121 -0.666311 1.223112 27 6 0 4.034369 -0.132135 -0.848514 28 6 0 6.375391 -0.316844 0.660556 29 6 0 5.247190 0.218341 -1.422452 30 6 0 6.421060 0.127657 -0.666460 31 6 0 7.681729 0.489074 -1.256180 32 1 0 -1.519432 -1.969357 1.057724 33 1 0 -0.343570 1.144350 1.131972 34 1 0 -1.718988 0.407353 1.993658 35 1 0 -0.125214 -2.073238 -1.666072 36 1 0 -1.773566 -2.651000 -1.336589 37 1 0 -0.383515 -3.455318 -0.583078 38 1 0 -1.026598 1.241795 -1.341623 39 1 0 -2.695062 0.039511 -2.559109 40 1 0 -5.980302 -1.249154 0.920318 41 1 0 -5.093588 -0.310029 -3.178670 42 1 0 -3.674893 1.985463 2.323033 43 1 0 3.095588 -1.143320 3.228596 44 1 0 -3.115196 4.364817 -1.054093 45 1 0 5.135371 -1.024742 2.246419 46 1 0 3.117530 -0.065003 -1.422065 47 1 0 7.289578 -0.391352 1.238466 48 1 0 5.290872 0.562591 -2.449622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531215 4.239656 6.295513 0.000000 5 N 4.975499 3.364565 6.045378 2.987512 0.000000 6 N 2.561245 5.341435 8.682228 3.077979 4.877100 7 N 5.885776 4.488919 6.301658 2.864204 1.349057 8 N 7.045047 4.506192 5.880840 4.817516 2.186425 9 N 9.345238 12.848368 15.737017 9.505887 11.254255 10 C 3.802575 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387171 3.818180 12 C 3.569792 2.876113 6.369528 2.406340 1.450895 13 C 4.990128 2.363660 4.129343 2.416668 2.826808 14 C 3.953235 4.138755 6.363595 2.816066 5.007971 15 C 1.744557 4.162281 7.820785 2.981265 4.309048 16 C 5.225259 1.351425 3.585384 3.725968 3.282244 17 C 6.219610 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261037 9.942721 4.323627 5.696869 19 C 6.536648 2.337056 2.342687 4.862691 4.317431 20 C 7.373750 4.107473 2.352159 4.144167 4.593007 21 C 5.820234 3.388090 5.775693 4.225230 1.341433 22 C 1.715279 6.012151 10.129820 5.047043 5.833047 23 C 7.480531 3.588225 1.340398 4.991880 4.852343 24 C 3.981055 7.642359 11.096885 5.128689 6.701493 25 C 7.009117 4.999224 6.173567 4.079878 2.086759 26 C 4.698480 8.732790 12.401807 6.498242 7.843884 27 C 4.972890 8.058315 11.025087 4.852192 6.793345 28 C 6.073749 10.007900 13.503530 7.428431 8.888750 29 C 6.290312 9.423220 12.245558 6.034661 7.973797 30 C 6.755957 10.316581 13.431544 7.228132 8.945361 31 C 8.189653 11.715506 14.696640 8.467239 10.207271 32 H 2.789402 2.388162 6.068944 3.304411 4.041781 33 H 3.266410 3.868708 7.410776 2.536665 2.078903 34 H 3.217471 2.282726 6.429196 3.350222 2.061178 35 H 4.400466 4.968936 6.901809 2.509197 5.191927 36 H 4.818620 3.952688 5.428865 3.121371 5.134177 37 H 3.891821 4.675995 7.063257 3.836998 5.915730 38 H 5.159581 4.537284 6.319983 0.973348 2.547325 39 H 6.418935 4.489454 4.494670 2.348243 3.909381 40 H 6.954117 2.580209 2.608369 5.832392 4.986639 41 H 8.326052 5.190393 2.590282 4.773604 5.423573 42 H 5.677793 2.970135 5.834062 4.872680 2.128586 43 H 2.451420 6.819078 11.090084 6.079136 6.630846 44 H 7.964966 5.998322 6.591660 4.683080 3.127525 45 H 4.424147 8.706180 12.639474 6.988154 8.073408 46 H 4.904788 7.434326 10.098654 3.923821 6.121352 47 H 6.774656 10.869781 14.500041 8.468441 9.801735 48 H 7.116456 9.900807 12.364545 6.202487 8.289271 6 7 8 9 10 6 N 0.000000 7 N 5.225439 0.000000 8 N 7.050270 2.253771 0.000000 9 N 7.614865 10.960912 13.052514 0.000000 10 C 3.212911 2.969902 4.411971 10.375055 0.000000 11 C 2.488290 4.469063 5.834434 10.046980 1.555570 12 C 3.591468 2.427744 3.601604 10.460656 1.547727 13 C 4.647703 3.294063 4.151066 11.797957 1.531821 14 C 2.992492 5.403143 6.895994 10.063026 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534462 16 C 5.514795 4.082706 4.243460 12.911779 2.561604 17 C 5.450041 3.618984 4.525400 12.160081 2.551318 18 C 1.380655 6.098941 7.853615 6.862626 4.405111 19 C 6.840180 4.972825 4.702781 14.201576 3.854647 20 C 6.787302 4.587848 4.959852 13.510339 3.842455 21 C 6.101938 2.198886 1.322852 12.519047 3.526181 22 C 2.315797 6.493480 7.948831 7.761809 4.760196 23 C 7.360926 5.157953 5.022123 14.445949 4.320771 24 C 2.460633 6.875653 8.792446 5.387740 5.527068 25 C 6.532801 1.321996 1.355529 12.113497 4.072704 26 C 3.739856 8.073566 9.903194 4.831538 6.815539 27 C 2.842065 6.699931 8.797644 4.832293 5.589380 28 C 4.878064 8.966170 10.884455 3.509093 7.921490 29 C 4.226362 7.747417 9.885713 3.508811 6.890445 30 C 5.071045 8.819370 10.875556 2.595989 7.952720 31 C 6.474993 9.979002 12.060949 1.158047 9.282911 32 H 3.328710 4.933700 5.913547 10.941318 2.140811 33 H 3.035573 2.721107 4.204849 9.490073 2.159684 34 H 3.997298 3.302533 3.914456 11.068219 2.200611 35 H 2.751938 5.337232 7.093672 9.272350 2.809934 36 H 4.032507 5.492112 6.787148 11.025427 2.769146 37 H 3.215167 6.409173 7.848744 10.085245 3.494352 38 H 3.798430 2.055018 4.152596 9.742284 1.936751 39 H 5.212524 3.575990 4.907042 11.446029 2.725052 40 H 7.583232 5.776678 5.184910 15.052253 4.715167 41 H 7.523280 5.202277 5.604312 13.909067 4.717950 42 H 6.401584 3.226319 2.155171 13.074870 3.916611 43 H 3.358696 7.324080 8.676470 7.724958 5.770657 44 H 7.265922 2.101911 2.150991 12.362641 4.910844 45 H 4.092498 8.464377 10.136115 5.635981 7.100382 46 H 2.469760 5.934805 8.094414 5.651521 4.806311 47 H 5.842821 9.923033 11.779177 3.488885 8.902551 48 H 4.861650 7.896001 10.097182 3.487790 7.224975 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059859 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840828 4.494069 17 C 3.548588 3.660851 1.395490 3.583348 4.888747 18 C 3.670975 4.425062 5.880443 4.269868 2.216360 19 C 4.441305 4.372698 2.449608 4.854232 5.829412 20 C 4.723097 4.816308 2.436798 4.643021 6.144930 21 C 4.797913 2.527942 3.431164 6.002949 5.393955 22 C 3.914108 4.506133 6.162234 4.777047 2.434727 23 C 5.056847 5.074200 2.788950 5.161952 6.512714 24 C 4.940059 5.572669 7.019698 5.312334 3.585328 25 C 5.598240 3.473855 4.010416 6.515955 6.180185 26 C 6.159293 6.718058 8.317126 6.569313 4.720263 27 C 5.225244 5.824728 7.024821 5.364654 4.127747 28 C 7.354411 7.857630 9.422490 7.643548 5.971441 29 C 6.588625 7.106450 8.299057 6.631687 5.513392 30 C 7.537523 8.025872 9.413647 7.669400 6.301427 31 C 8.921440 9.363845 10.722230 8.981404 7.721564 32 H 1.095001 2.806553 2.643471 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189736 2.642439 34 H 2.721664 1.089878 2.897596 4.203661 3.033424 35 H 2.160560 4.172269 3.510021 1.090488 2.737889 36 H 2.170087 4.239845 2.691068 1.092347 3.443577 37 H 2.162241 4.697345 4.010157 1.092017 2.722419 38 H 3.227527 2.449988 2.685905 3.766345 3.750255 39 H 3.735103 3.917189 2.133568 3.577497 4.908417 40 H 5.159418 5.044436 3.426072 5.645905 6.479878 41 H 5.604076 5.735669 3.423559 5.339431 6.999092 42 H 4.942014 2.860816 3.752140 6.229887 5.528751 43 H 4.948869 5.363843 7.158918 5.825764 3.494291 44 H 6.457709 4.456949 4.797637 7.243133 7.037786 45 H 6.334173 6.888145 8.583646 6.863403 4.839151 46 H 4.580896 5.215699 6.173656 4.623051 3.727993 47 H 8.291597 8.765648 10.410307 8.612328 6.866429 48 H 7.060373 7.543609 8.550338 6.972289 6.151226 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767527 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402152 4.185288 6.870000 4.129248 4.805072 22 C 6.652197 7.247101 1.368375 8.007814 8.521450 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910927 7.745814 1.475049 9.258182 9.116978 25 C 4.534316 4.153486 7.384584 5.130854 4.785852 26 C 9.125831 9.106616 2.508051 10.487311 10.473692 27 C 8.099331 7.516246 2.484396 9.395458 8.888563 28 C 10.321826 10.101026 3.778910 11.674713 11.479461 29 C 9.422825 8.687783 3.763815 10.700596 10.047396 30 C 10.454177 9.913477 4.266662 11.770945 11.286169 31 C 11.808177 11.139184 5.704588 13.109492 12.500501 32 H 2.765965 3.846650 4.315005 3.985918 4.811556 33 H 4.123121 4.471000 3.659859 5.449165 5.722601 34 H 2.942019 4.210123 4.680896 4.229876 5.209930 35 H 4.551442 3.774427 4.071500 5.567594 4.933466 36 H 3.381180 2.958792 5.335361 4.156247 3.803234 37 H 4.574381 4.589652 4.290033 5.532065 5.540543 38 H 3.962680 2.851452 4.917950 5.012592 4.165490 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656492 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335574 4.693690 7.095123 3.997575 5.204931 43 H 7.567752 8.282181 2.213694 8.914862 9.544956 44 H 5.408565 4.672782 8.125198 5.877514 5.188410 45 H 9.249256 9.498269 2.735440 10.614099 10.840233 46 H 7.330664 6.551167 2.673434 8.581861 7.912480 47 H 11.257842 11.134427 4.655183 12.619672 12.511553 48 H 9.762020 8.771672 4.633879 10.984101 10.096361 21 22 23 24 25 21 C 0.000000 22 C 6.837809 0.000000 23 C 4.756551 8.826139 0.000000 24 C 7.934579 2.536670 9.768391 0.000000 25 C 2.091530 7.702327 5.217798 8.162977 0.000000 26 C 9.018386 3.022555 11.072186 1.401370 9.328375 27 C 8.100352 3.766769 9.714153 1.400860 7.980669 28 C 10.094720 4.404356 12.174966 2.421965 10.202548 29 C 9.281161 4.948097 10.948987 2.422034 8.982108 30 C 10.212531 5.203013 12.118536 2.791752 10.044385 31 C 11.474882 6.616760 13.395558 4.229694 11.163348 32 H 4.769748 4.230483 4.838651 5.697222 5.924841 33 H 3.245723 3.817280 6.102042 4.692563 3.888682 34 H 2.642746 4.444867 5.188090 5.972097 4.134697 35 H 6.321335 4.870031 5.694103 4.863487 6.510868 36 H 5.984513 5.798460 4.302505 6.375352 6.461746 37 H 6.875136 4.677808 5.930646 5.330806 7.535791 38 H 3.770864 5.622285 5.056985 5.623112 3.251000 39 H 4.680498 7.217178 3.372257 7.354249 4.238032 40 H 4.581413 8.524508 2.163060 9.986855 5.829518 41 H 5.641847 9.388824 2.141541 9.781188 5.300074 42 H 1.081185 6.861987 4.882245 8.273786 3.152447 43 H 7.557575 1.079923 9.796759 2.941686 8.488371 44 H 3.135873 8.551674 5.751253 8.775033 1.080506 45 H 9.162939 2.726925 11.317272 2.161999 9.694836 46 H 7.455025 4.031115 8.803350 2.146696 7.218976 47 H 10.969151 5.068153 13.169607 3.406309 11.139293 48 H 9.610364 5.890347 11.100756 3.406712 9.086318 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805513 6.152547 8.075690 7.531565 8.391764 33 H 5.792703 4.971728 6.892151 6.216041 7.073064 34 H 7.002938 6.439729 8.235326 7.761004 8.568247 35 H 6.183887 4.662447 7.124323 5.845803 6.978314 36 H 7.651101 6.349410 8.708753 7.584953 8.678820 37 H 6.461471 5.534591 7.555095 6.775335 7.690703 38 H 6.962003 5.267279 7.824801 6.357233 7.560738 39 H 8.745048 6.945562 9.631529 8.025169 9.310938 40 H 11.157771 10.230842 12.393540 11.562815 12.578047 41 H 11.162444 9.422360 12.094510 10.502151 11.793638 42 H 9.287835 8.600910 10.443785 9.836409 10.691903 43 H 2.916085 4.304258 4.246764 5.302430 5.276895 44 H 9.947145 8.448734 10.720504 9.341223 10.442412 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149173 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398695 3.329164 0.000000 34 H 9.946940 2.562137 1.782539 0.000000 35 H 8.226896 3.061649 4.269613 4.699688 0.000000 36 H 9.963390 2.502390 4.747985 4.521842 1.777479 37 H 9.003302 2.488096 4.909168 4.831489 1.774752 38 H 8.741216 4.038719 2.568014 3.507107 3.450682 39 H 10.467928 4.301062 4.513786 4.670730 3.444611 40 H 13.943087 4.520722 6.127512 4.696261 6.453726 41 H 12.943850 5.785758 6.577198 6.217358 5.484669 42 H 12.000950 4.678420 3.636456 2.534656 6.707177 43 H 6.618959 5.166569 4.632177 5.206707 5.932629 44 H 11.473265 6.864983 4.778305 5.186492 7.124819 45 H 4.587349 6.825811 5.997145 7.006927 6.639328 46 H 4.600700 5.592614 4.468204 5.939881 3.822032 47 H 2.674358 8.951057 7.786826 9.075380 8.139055 48 H 2.673183 8.067992 6.701731 8.300903 6.074170 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801232 0.000000 39 H 3.095571 4.632687 2.389881 0.000000 40 H 4.975483 6.200918 5.988354 4.955792 0.000000 41 H 4.460488 6.230147 4.724755 2.501792 4.297665 42 H 6.205213 6.991477 4.582162 5.346224 4.212513 43 H 6.842710 5.654940 6.600613 8.272137 9.365422 44 H 7.148529 8.296894 3.768047 4.598897 6.604832 45 H 7.950854 6.661220 7.482052 9.248860 11.196745 46 H 5.533309 4.945245 4.346031 5.923682 9.468871 47 H 9.689040 8.460630 8.859053 10.691130 13.301382 48 H 7.840428 7.199046 6.449761 8.003796 11.902869 41 42 43 44 45 41 H 0.000000 42 H 6.127864 0.000000 43 H 10.431205 7.513237 0.000000 44 H 5.502913 4.168881 9.341029 0.000000 45 H 11.600604 9.310637 2.267036 10.392910 0.000000 46 H 8.400485 8.022915 4.774086 7.655428 4.295411 47 H 13.147643 11.271431 4.702726 11.667746 2.461251 48 H 10.446530 10.256108 6.322308 9.330938 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617384 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609290489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1310 824. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 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 0.000000705 -0.000003167 -0.000001981 2 9 0.000000508 -0.000002449 -0.000000131 3 9 -0.000000305 0.000001329 0.000000640 4 8 -0.000000318 0.000001403 0.000000659 5 7 -0.000000078 -0.000001168 0.000003033 6 7 0.000000159 -0.000000231 -0.000001498 7 7 -0.000000273 0.000000171 0.000003946 8 7 -0.000000046 -0.000001149 0.000005374 9 7 -0.000000451 0.000002827 -0.000001129 10 6 0.000000011 0.000000038 0.000000298 11 6 0.000000165 -0.000000395 -0.000001494 12 6 0.000000217 -0.000001383 0.000001419 13 6 -0.000000133 0.000000376 0.000000385 14 6 -0.000000010 0.000000993 -0.000002744 15 6 0.000000343 -0.000001139 -0.000001730 16 6 0.000000175 -0.000000822 0.000000183 17 6 -0.000000473 0.000001913 0.000000608 18 6 0.000000338 -0.000001071 -0.000001731 19 6 0.000000062 -0.000000611 0.000000196 20 6 -0.000000499 0.000002276 0.000000776 21 6 0.000000190 -0.000002050 0.000003901 22 6 0.000000707 -0.000002797 -0.000001968 23 6 -0.000000205 0.000000921 0.000000539 24 6 0.000000113 -0.000000317 -0.000001616 25 6 -0.000000336 0.000000057 0.000005250 26 6 0.000000372 -0.000001148 -0.000001993 27 6 -0.000000195 0.000001313 -0.000001061 28 6 0.000000208 -0.000000308 -0.000001949 29 6 -0.000000302 0.000002102 -0.000000863 30 6 -0.000000105 0.000001324 -0.000001377 31 6 -0.000000535 0.000001970 -0.000001117 32 1 0.000000407 -0.000001436 -0.000001915 33 1 0.000000212 -0.000001472 0.000001606 34 1 0.000000455 -0.000002596 0.000001013 35 1 -0.000000252 0.000002007 -0.000002401 36 1 -0.000000115 0.000001471 -0.000002684 37 1 0.000000118 0.000000669 -0.000004024 38 1 -0.000000433 0.000001549 0.000001888 39 1 -0.000000629 0.000002915 0.000000841 40 1 0.000000329 -0.000001592 0.000000076 41 1 -0.000000771 0.000003489 0.000001009 42 1 0.000000414 -0.000003122 0.000003453 43 1 0.000000904 -0.000003706 -0.000002051 44 1 -0.000000583 0.000001048 0.000006222 45 1 0.000000629 -0.000002382 -0.000002426 46 1 -0.000000350 0.000001949 -0.000000739 47 1 0.000000322 -0.000000978 -0.000002190 48 1 -0.000000668 0.000003381 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001710 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 0.000000046 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 2.46D-11 DEPred=-3.94D-12 R=-6.24D+00 Trust test=-6.24D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-4.56214981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89414 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 -0.00000 0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A84 3.14173 0.00000 0.00000 0.00000 0.00000 3.14173 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 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13836 D3 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D5 -2.90018 0.00000 0.00000 0.00001 0.00001 -2.90018 D6 -0.82132 -0.00000 0.00000 0.00001 0.00001 -0.82131 D7 1.30076 -0.00000 0.00000 0.00000 0.00000 1.30076 D8 3.02895 0.00000 0.00000 0.00001 0.00001 3.02897 D9 0.01402 0.00000 0.00000 -0.00000 -0.00000 0.01402 D10 -1.01988 0.00000 0.00000 -0.00000 -0.00000 -1.01988 D11 1.05747 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0.00000 0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12665 0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95719 -0.00000 0.00000 0.00001 0.00001 -2.95717 D90 0.18448 0.00000 0.00000 0.00001 0.00001 0.18449 D91 0.19256 0.00000 0.00000 0.00001 0.00001 0.19257 D92 -2.94897 0.00000 0.00000 0.00002 0.00002 -2.94895 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 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02107 0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D104 -3.12059 -0.00000 0.00000 0.00000 0.00000 -3.12059 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12438 0.00000 0.00000 -0.00000 -0.00000 3.12438 D112 -0.01067 0.00000 0.00000 -0.00000 -0.00000 -0.01067 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 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000117 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.004436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757906 -1.550586 2.613061 2 9 0 -3.555505 -0.924521 1.740370 3 9 0 -6.938745 -0.986735 -1.491327 4 8 0 -0.783483 0.306926 -1.221745 5 7 0 -2.203930 2.004655 0.784558 6 7 0 1.569241 -1.036907 0.238647 7 7 0 -1.994767 2.742632 -0.325215 8 7 0 -3.829885 3.466276 0.764816 9 7 0 8.696919 0.780215 -1.731235 10 6 0 -1.506684 -0.179454 -0.116632 11 6 0 -0.867549 -1.537804 0.291031 12 6 0 -1.387868 0.834078 1.047022 13 6 0 -2.976270 -0.397503 -0.489794 14 6 0 -0.783498 -2.491118 -0.903686 15 6 0 0.498763 -1.349457 0.899622 16 6 0 -3.934639 -0.764454 0.453130 17 6 0 -3.420286 -0.237457 -1.803045 18 6 0 2.669157 -0.932617 1.066606 19 6 0 -5.270058 -0.968567 0.152856 20 6 0 -4.752041 -0.433245 -2.158128 21 6 0 -3.306779 2.438559 1.412963 22 6 0 2.416278 -1.173668 2.389632 23 6 0 -5.651816 -0.795532 -1.168960 24 6 0 3.973948 -0.574162 0.479409 25 6 0 -2.993607 3.608037 -0.292540 26 6 0 5.158114 -0.666320 1.223111 27 6 0 4.034356 -0.132114 -0.848504 28 6 0 6.375382 -0.316837 0.660559 29 6 0 5.247175 0.218377 -1.422438 30 6 0 6.421047 0.127686 -0.666450 31 6 0 7.681712 0.489120 -1.256165 32 1 0 -1.519438 -1.969372 1.057723 33 1 0 -0.343557 1.144326 1.131960 34 1 0 -1.718986 0.407347 1.993645 35 1 0 -0.125216 -2.073267 -1.666070 36 1 0 -1.773572 -2.651021 -1.336590 37 1 0 -0.383527 -3.455343 -0.583072 38 1 0 -1.026590 1.241769 -1.341638 39 1 0 -2.695074 0.039503 -2.559109 40 1 0 -5.980303 -1.249142 0.920337 41 1 0 -5.093608 -0.310017 -3.178656 42 1 0 -3.674862 1.985492 2.323022 43 1 0 3.095581 -1.143333 3.228596 44 1 0 -3.115139 4.364822 -1.054117 45 1 0 5.135367 -1.024769 2.246411 46 1 0 3.117515 -0.064975 -1.422052 47 1 0 7.289570 -0.391352 1.238466 48 1 0 5.290854 0.562646 -2.449603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445117 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531222 4.239657 6.295513 0.000000 5 N 4.975504 3.364581 6.045374 2.987509 0.000000 6 N 2.561245 5.341425 8.682232 3.077977 4.877083 7 N 5.885780 4.488937 6.301659 2.864200 1.349057 8 N 7.045051 4.506227 5.880859 4.817518 2.186425 9 N 9.345238 12.848349 15.737016 9.505872 11.254198 10 C 3.802578 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114773 6.351370 2.387171 3.818181 12 C 3.569797 2.876118 6.369523 2.406341 1.450895 13 C 4.990128 2.363660 4.129343 2.416669 2.826808 14 C 3.953231 4.138754 6.363612 2.816063 5.007971 15 C 1.744557 4.162273 7.820788 2.981268 4.309044 16 C 5.225254 1.351425 3.585384 3.725969 3.282250 17 C 6.219613 3.611942 3.610837 2.754450 3.633494 18 C 2.535012 6.261026 9.942722 4.323625 5.696850 19 C 6.536643 2.337056 2.342687 4.862692 4.317435 20 C 7.373752 4.107473 2.352159 4.144167 4.592998 21 C 5.820239 3.388121 5.775701 4.225231 1.341433 22 C 1.715280 6.012139 10.129820 5.047046 5.833037 23 C 7.480530 3.588225 1.340398 4.991880 4.852340 24 C 3.981055 7.642345 11.096886 5.128683 6.701462 25 C 7.009120 4.999253 6.173583 4.079878 2.086759 26 C 4.698481 8.732777 12.401808 6.498239 7.843860 27 C 4.972889 8.058298 11.025087 4.852178 6.793297 28 C 6.073749 10.007886 13.503531 7.428424 8.888717 29 C 6.290311 9.423202 12.245558 6.034646 7.973744 30 C 6.755957 10.316565 13.431545 7.228120 8.945315 31 C 8.189652 11.715488 14.696640 8.467225 10.207219 32 H 2.789400 2.388156 6.068947 3.304412 4.041787 33 H 3.266410 3.868708 7.410773 2.536671 2.078904 34 H 3.217480 2.282723 6.429182 3.350222 2.061178 35 H 4.400461 4.968937 6.901830 2.509194 5.191925 36 H 4.818618 3.952692 5.428886 3.121364 5.134179 37 H 3.891816 4.675991 7.063274 3.836996 5.915730 38 H 5.159585 4.537289 6.319985 0.973348 2.547319 39 H 6.418940 4.489454 4.494671 2.348241 3.909367 40 H 6.954110 2.580208 2.608369 5.832392 4.986645 41 H 8.326056 5.190393 2.590282 4.773604 5.423561 42 H 5.677799 2.970169 5.834066 4.872682 2.128586 43 H 2.451421 6.819065 11.090081 6.079139 6.630835 44 H 7.964969 5.998351 6.591683 4.683080 3.127525 45 H 4.424148 8.706170 12.639475 6.988155 8.073396 46 H 4.904787 7.434308 10.098654 3.923802 6.121297 47 H 6.774657 10.869767 14.500042 8.468436 9.801705 48 H 7.116454 9.900788 12.364544 6.202466 8.289208 6 7 8 9 10 6 N 0.000000 7 N 5.225420 0.000000 8 N 7.050253 2.253771 0.000000 9 N 7.614865 10.960845 13.052433 0.000000 10 C 3.212905 2.969902 4.411979 10.375038 0.000000 11 C 2.488290 4.469062 5.834443 10.046981 1.555570 12 C 3.591455 2.427744 3.601604 10.460618 1.547726 13 C 4.647702 3.294067 4.151083 11.797946 1.531822 14 C 2.992496 5.403142 6.896007 10.063039 2.546810 15 C 1.296341 4.946020 6.476623 8.869424 2.534462 16 C 5.514791 4.082717 4.243489 12.911766 2.561605 17 C 5.450046 3.618979 4.525408 12.160077 2.551318 18 C 1.380655 6.098919 7.853590 6.862625 4.405105 19 C 6.840178 4.972834 4.702811 14.201566 3.854648 20 C 6.787308 4.587845 4.959862 13.510339 3.842455 21 C 6.101922 2.198886 1.322852 12.518980 3.526188 22 C 2.315797 6.493468 7.948815 7.761807 4.760194 23 C 7.360929 5.157956 5.022144 14.445945 4.320771 24 C 2.460633 6.875617 8.792406 5.387740 5.527059 25 C 6.532782 1.321996 1.355529 12.113415 4.072711 26 C 3.739855 8.073536 9.903157 4.831538 6.815533 27 C 2.842066 6.699875 8.797585 4.832292 5.589365 28 C 4.878063 8.966131 10.884405 3.509093 7.921481 29 C 4.226362 7.747353 9.885643 3.508811 6.890428 30 C 5.071045 8.819314 10.875491 2.595988 7.952707 31 C 6.474993 9.978940 12.060874 1.158047 9.282895 32 H 3.328711 4.933704 5.913563 10.941319 2.140812 33 H 3.035553 2.721109 4.204845 9.490030 2.159685 34 H 3.997290 3.302533 3.914455 11.068191 2.200609 35 H 2.751939 5.337227 7.093681 9.272361 2.809935 36 H 4.032509 5.492112 6.787168 11.025439 2.769146 37 H 3.215176 6.409172 7.848758 10.085273 3.494352 38 H 3.798421 2.055011 4.152594 9.742251 1.936751 39 H 5.212531 3.575977 4.907040 11.446027 2.725051 40 H 7.583228 5.776691 5.184945 15.052241 4.715167 41 H 7.523289 5.202269 5.604316 13.909071 4.717951 42 H 6.401572 3.226320 2.155170 13.074810 3.916619 43 H 3.358696 7.324066 8.676450 7.724956 5.770655 44 H 7.265902 2.101911 2.150991 12.362549 4.910850 45 H 4.092496 8.464360 10.136092 5.635981 7.100379 46 H 2.469762 5.934740 8.094350 5.651521 4.806292 47 H 5.842820 9.922997 11.779131 3.488885 8.902543 48 H 4.861652 7.895925 10.097100 3.487789 7.224955 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521245 2.530142 0.000000 14 C 1.530758 3.902237 3.059866 0.000000 15 C 1.507536 2.889451 3.861677 2.489880 0.000000 16 C 3.167236 3.064972 1.393639 3.840834 4.494066 17 C 3.548594 3.660846 1.395490 3.583362 4.888752 18 C 3.670975 4.425047 5.880440 4.269872 2.216360 19 C 4.441307 4.372695 2.449607 4.854242 5.829411 20 C 4.723104 4.816302 2.436797 4.643038 6.144935 21 C 4.797921 2.527943 3.431176 6.002960 5.393954 22 C 3.914108 4.506126 6.162232 4.777048 2.434727 23 C 5.056852 5.074196 2.788950 5.161967 6.512717 24 C 4.940059 5.572647 7.019693 5.312341 3.585327 25 C 5.598246 3.473856 4.010431 6.515963 6.180182 26 C 6.159292 6.718042 8.317122 6.569316 4.720263 27 C 5.225244 5.824694 7.024812 5.364668 4.127747 28 C 7.354411 7.857608 9.422484 7.643554 5.971441 29 C 6.588626 7.106413 8.299047 6.631703 5.513392 30 C 7.537523 8.025841 9.413638 7.669412 6.301427 31 C 8.921441 9.363811 10.722220 8.981417 7.721564 32 H 1.095001 2.806556 2.643471 2.158924 2.117174 33 H 2.859293 1.092727 3.455213 4.189733 2.642431 34 H 2.721664 1.089878 2.897588 4.203662 3.033424 35 H 2.160560 4.172267 3.510031 1.090488 2.737887 36 H 2.170087 4.239845 2.691076 1.092347 3.443576 37 H 2.162241 4.697344 4.010163 1.092017 2.722420 38 H 3.227527 2.449986 2.685908 3.766343 3.750254 39 H 3.735109 3.917182 2.133567 3.577512 4.908424 40 H 5.159419 5.044434 3.426072 5.645914 6.479875 41 H 5.604084 5.735662 3.423559 5.339451 6.999100 42 H 4.942025 2.860816 3.752150 6.229901 5.528752 43 H 4.948869 5.363836 7.158915 5.825765 3.494292 44 H 6.457715 4.456950 4.797654 7.243141 7.037782 45 H 6.334171 6.888138 8.583644 6.863400 4.839149 46 H 4.580897 5.215659 6.173646 4.623070 3.727993 47 H 8.291597 8.765629 10.410302 8.612332 6.866429 48 H 7.060374 7.543565 8.550326 6.972308 6.151226 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634361 6.767530 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106939 2.428078 0.000000 21 C 3.402173 4.185290 6.869978 4.129267 4.805074 22 C 6.652190 7.247104 1.368375 8.007808 8.521452 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910919 7.745815 1.475049 9.258177 9.116981 25 C 4.534340 4.153492 7.384559 5.130878 4.785861 26 C 9.125824 9.106618 2.508051 10.487306 10.473695 27 C 8.099320 7.516245 2.484396 9.395451 8.888564 28 C 10.321817 10.101027 3.778910 11.674707 11.479464 29 C 9.422813 8.687780 3.763815 10.700588 10.047396 30 C 10.454166 9.913476 4.266662 11.770937 11.286170 31 C 11.808164 11.139181 5.704587 13.109483 12.500501 32 H 2.765963 3.846654 4.315005 3.985918 4.811560 33 H 4.123120 4.470999 3.659837 5.449163 5.722599 34 H 2.942010 4.210113 4.680887 4.229865 5.209918 35 H 4.551450 3.774447 4.071501 5.567607 4.933488 36 H 3.381189 2.958807 5.335364 4.156262 3.803253 37 H 4.574384 4.589666 4.290042 5.532073 5.540560 38 H 3.962684 2.851453 4.917940 5.012596 4.165490 39 H 3.355063 1.083638 6.547198 3.873177 2.148346 40 H 2.153589 3.872209 8.656485 1.082680 3.413395 41 H 3.839218 2.167389 8.869633 3.400558 1.083203 42 H 3.335594 4.693691 7.095105 3.997592 5.204932 43 H 7.567744 8.282183 2.213694 8.914855 9.544957 44 H 5.408590 4.672791 8.125171 5.877542 5.188423 45 H 9.249250 9.498272 2.735439 10.614095 10.840236 46 H 7.330652 6.551164 2.673434 8.581853 7.912481 47 H 11.257834 11.134428 4.655182 12.619667 12.511555 48 H 9.762006 8.771668 4.633878 10.984091 10.096360 21 22 23 24 25 21 C 0.000000 22 C 6.837796 0.000000 23 C 4.756561 8.826138 0.000000 24 C 7.934545 2.536670 9.768390 0.000000 25 C 2.091530 7.702312 5.217816 8.162935 0.000000 26 C 9.018356 3.022555 11.072186 1.401370 9.328338 27 C 8.100300 3.766768 9.714152 1.400860 7.980607 28 C 10.094680 4.404356 12.174965 2.421965 10.202499 29 C 9.281101 4.948095 10.948984 2.422034 8.982035 30 C 10.212477 5.203012 12.118534 2.791752 10.044319 31 C 11.474821 6.616759 13.395555 4.229693 11.163273 32 H 4.769763 4.230483 4.838653 5.697223 5.924852 33 H 3.245718 3.817267 6.102040 4.692534 3.888680 34 H 2.642745 4.444865 5.188077 5.972082 4.134696 35 H 6.321342 4.870029 5.694122 4.863490 6.510873 36 H 5.984529 5.798461 4.302524 6.375357 6.461759 37 H 6.875147 4.677811 5.930660 5.330821 7.535799 38 H 3.770861 5.622282 5.056987 5.623095 3.250997 39 H 4.680492 7.217184 3.372257 7.354252 4.238028 40 H 4.581435 8.524499 2.163060 9.986847 5.829546 41 H 5.641843 9.388829 2.141541 9.781195 5.300077 42 H 1.081185 6.861976 4.882252 8.273755 3.152447 43 H 7.557559 1.079923 9.796756 2.941685 8.488352 44 H 3.135873 8.551658 5.751276 8.774988 1.080506 45 H 9.162921 2.726927 11.317272 2.161999 9.694813 46 H 7.454969 4.031113 8.803348 2.146696 7.218908 47 H 10.969114 5.068153 13.169606 3.406309 11.139247 48 H 9.610294 5.890345 11.100753 3.406711 9.086232 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790976 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399184 0.000000 31 C 3.721612 3.722274 2.455585 2.455182 1.437942 32 H 6.805513 6.152548 8.075691 7.531567 8.391765 33 H 5.792680 4.971686 6.892123 6.215996 7.073026 34 H 7.002928 6.439703 8.235311 7.760975 8.568223 35 H 6.183886 4.662460 7.124326 5.845817 6.978323 36 H 7.651103 6.349421 8.708758 7.584966 8.678829 37 H 6.461481 5.534618 7.555109 6.775364 7.690726 38 H 6.961991 5.267249 7.824783 6.357200 7.560711 39 H 8.745053 6.945563 9.631532 8.025169 9.310939 40 H 11.157764 10.230833 12.393531 11.562805 12.578037 41 H 11.162451 9.422366 12.094517 10.502156 11.793643 42 H 9.287808 8.600864 10.443749 9.836356 10.691854 43 H 2.916086 4.304255 4.246764 5.302426 5.276892 44 H 9.947104 8.448668 10.720449 9.341143 10.442339 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149173 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398654 3.329162 0.000000 34 H 9.946913 2.562140 1.782539 0.000000 35 H 8.226906 3.061649 4.269608 4.699688 0.000000 36 H 9.963401 2.502392 4.747983 4.521843 1.777480 37 H 9.003328 2.488094 4.909164 4.831491 1.774752 38 H 8.741185 4.038720 2.568017 3.507105 3.450680 39 H 10.467928 4.301066 4.513784 4.670720 3.444632 40 H 13.943076 4.520721 6.127510 4.696250 6.453737 41 H 12.943855 5.785763 6.577196 6.217345 5.484695 42 H 12.000895 4.678438 3.636451 2.534656 6.707187 43 H 6.618956 5.166569 4.632164 5.206705 5.932627 44 H 11.473181 6.864994 4.778304 5.186492 7.124824 45 H 4.587349 6.825811 5.997132 7.006926 6.639322 46 H 4.600699 5.592616 4.468155 5.939850 3.822053 47 H 2.674358 8.951058 7.786802 9.075368 8.139055 48 H 2.673182 8.067994 6.701681 8.300869 6.074189 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963814 4.801231 0.000000 39 H 3.095583 4.632702 2.389878 0.000000 40 H 4.975496 6.200924 5.988358 4.955792 0.000000 41 H 4.460509 6.230168 4.724755 2.501793 4.297665 42 H 6.205233 6.991492 4.582161 5.346219 4.212534 43 H 6.842712 5.654945 6.600610 8.272141 9.365411 44 H 7.148541 8.296901 3.768045 4.598895 6.604864 45 H 7.950852 6.661221 7.482046 9.248866 11.196738 46 H 5.533324 4.945278 4.345993 5.923682 9.468861 47 H 9.689044 8.460642 8.859037 10.691133 13.301373 48 H 7.840444 7.199081 6.449720 8.003794 11.902858 41 42 43 44 45 41 H 0.000000 42 H 6.127860 0.000000 43 H 10.431209 7.513222 0.000000 44 H 5.502920 4.168880 9.341009 0.000000 45 H 11.600610 9.310622 2.267040 10.392884 0.000000 46 H 8.400491 8.022866 4.774083 7.655355 4.295411 47 H 13.147649 11.271398 4.702726 11.667695 2.461252 48 H 10.446535 10.256046 6.322304 9.330843 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894074 0.0617387 0.0598212 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612653918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1473. 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 1473. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2402 727. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000921 -0.000003019 -0.000001888 2 9 0.000000538 -0.000002389 -0.000000109 3 9 -0.000000235 0.000001223 0.000000627 4 8 -0.000000297 0.000001422 0.000000761 5 7 0.000000277 -0.000001077 0.000003406 6 7 0.000000068 -0.000000038 -0.000001725 7 7 -0.000000242 0.000000509 0.000004116 8 7 0.000000130 -0.000001237 0.000005561 9 7 -0.000000489 0.000002678 -0.000001095 10 6 -0.000000197 -0.000000030 0.000000093 11 6 0.000000254 -0.000000591 -0.000001680 12 6 0.000000117 -0.000001534 0.000001586 13 6 0.000000084 0.000000318 0.000000435 14 6 -0.000000080 0.000001159 -0.000002701 15 6 0.000000262 -0.000001154 -0.000001589 16 6 0.000000074 -0.000000934 -0.000000027 17 6 -0.000000358 0.000001918 0.000000751 18 6 0.000000417 -0.000001198 -0.000001590 19 6 0.000000240 -0.000000608 0.000000385 20 6 -0.000000484 0.000002258 0.000000734 21 6 -0.000000170 -0.000002047 0.000003711 22 6 0.000000547 -0.000002796 -0.000001978 23 6 -0.000000378 0.000001046 0.000000516 24 6 0.000000179 -0.000000269 -0.000001549 25 6 -0.000000523 -0.000000050 0.000004845 26 6 0.000000321 -0.000001133 -0.000001948 27 6 -0.000000152 0.000001325 -0.000001058 28 6 0.000000248 -0.000000344 -0.000001878 29 6 -0.000000432 0.000002153 -0.000001066 30 6 -0.000000288 0.000001217 -0.000001248 31 6 -0.000000249 0.000002185 -0.000001257 32 1 0.000000394 -0.000001398 -0.000001943 33 1 0.000000193 -0.000001399 0.000001522 34 1 0.000000518 -0.000002554 0.000001093 35 1 -0.000000275 0.000001987 -0.000002407 36 1 -0.000000162 0.000001486 -0.000002708 37 1 0.000000112 0.000000644 -0.000004011 38 1 -0.000000428 0.000001512 0.000001848 39 1 -0.000000702 0.000002882 0.000000768 40 1 0.000000283 -0.000001601 0.000000021 41 1 -0.000000767 0.000003465 0.000000974 42 1 0.000000527 -0.000003152 0.000003428 43 1 0.000000851 -0.000003798 -0.000002045 44 1 -0.000000594 0.000001040 0.000006213 45 1 0.000000642 -0.000002379 -0.000002441 46 1 -0.000000380 0.000001958 -0.000000756 47 1 0.000000329 -0.000001008 -0.000002191 48 1 -0.000000642 0.000003353 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001711 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 0.000000064 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= -1.36D-12 DEPred=-1.00D-11 R= 1.36D-01 Trust test= 1.36D-01 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-8.12649633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.242051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550556 2.613063 2 9 0 -3.555511 -0.924507 1.740364 3 9 0 -6.938727 -0.986758 -1.491356 4 8 0 -0.783479 0.306963 -1.221728 5 7 0 -2.203953 2.004662 0.784589 6 7 0 1.569247 -1.036889 0.238646 7 7 0 -1.994800 2.742651 -0.325178 8 7 0 -3.829952 3.466234 0.764837 9 7 0 8.696943 0.780138 -1.731256 10 6 0 -1.506683 -0.179431 -0.116623 11 6 0 -0.867543 -1.537782 0.291030 12 6 0 -1.387875 0.834092 1.047041 13 6 0 -2.976265 -0.397488 -0.489794 14 6 0 -0.783491 -2.491088 -0.903692 15 6 0 0.498768 -1.349434 0.899623 16 6 0 -3.934637 -0.764447 0.453122 17 6 0 -3.420273 -0.237448 -1.803049 18 6 0 2.669164 -0.932603 1.066605 19 6 0 -5.270053 -0.968571 0.152840 20 6 0 -4.752024 -0.433247 -2.158142 21 6 0 -3.306825 2.438527 1.412982 22 6 0 2.416283 -1.173649 2.389632 23 6 0 -5.651803 -0.795541 -1.168980 24 6 0 3.973958 -0.574162 0.479406 25 6 0 -2.993668 3.608023 -0.292512 26 6 0 5.158121 -0.666296 1.223117 27 6 0 4.034373 -0.132153 -0.848521 28 6 0 6.375391 -0.316832 0.660560 29 6 0 5.247195 0.218320 -1.422459 30 6 0 6.421062 0.127650 -0.666463 31 6 0 7.681732 0.489062 -1.256183 32 1 0 -1.519432 -1.969355 1.057720 33 1 0 -0.343568 1.144353 1.131971 34 1 0 -1.718981 0.407352 1.993664 35 1 0 -0.125214 -2.073229 -1.666076 36 1 0 -1.773565 -2.650994 -1.336593 37 1 0 -0.383512 -3.455312 -0.583085 38 1 0 -1.026598 1.241803 -1.341619 39 1 0 -2.695059 0.039516 -2.559110 40 1 0 -5.980301 -1.249152 0.920315 41 1 0 -5.093583 -0.310026 -3.178672 42 1 0 -3.674902 1.985444 2.323035 43 1 0 3.095586 -1.143320 3.228597 44 1 0 -3.115214 4.364810 -1.054084 45 1 0 5.135369 -1.024712 2.246429 46 1 0 3.117535 -0.065032 -1.422075 47 1 0 7.289576 -0.391329 1.238473 48 1 0 5.290879 0.562556 -2.449634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740844 4.679108 0.000000 4 O 4.531212 4.239654 6.295514 0.000000 5 N 4.975493 3.364558 6.045379 2.987514 0.000000 6 N 2.561245 5.341435 8.682226 3.077978 4.877102 7 N 5.885771 4.488912 6.301657 2.864207 1.349058 8 N 7.045041 4.506172 5.880819 4.817513 2.186425 9 N 9.345238 12.848369 15.737016 9.505889 11.254264 10 C 3.802572 2.863780 5.661163 1.407430 2.463460 11 C 2.834449 3.114778 6.351362 2.387171 3.818180 12 C 3.569786 2.876111 6.369530 2.406340 1.450895 13 C 4.990126 2.363659 4.129343 2.416668 2.826808 14 C 3.953237 4.138756 6.363591 2.816067 5.007971 15 C 1.744558 4.162281 7.820783 2.981264 4.309048 16 C 5.225258 1.351425 3.585383 3.725968 3.282240 17 C 6.219607 3.611941 3.610837 2.754450 3.633506 18 C 2.535013 6.261037 9.942720 4.323625 5.696870 19 C 6.536646 2.337056 2.342687 4.862691 4.317429 20 C 7.373747 4.107473 2.352159 4.144168 4.593009 21 C 5.820228 3.388071 5.775679 4.225226 1.341433 22 C 1.715279 6.012150 10.129818 5.047040 5.833044 23 C 7.480529 3.588225 1.340397 4.991880 4.852344 24 C 3.981055 7.642359 11.096884 5.128688 6.701496 25 C 7.009112 4.999209 6.173551 4.079875 2.086759 26 C 4.698480 8.732788 12.401806 6.498239 7.843880 27 C 4.972890 8.058317 11.025086 4.852196 6.793360 28 C 6.073749 10.007899 13.503528 7.428428 8.888749 29 C 6.290313 9.423223 12.245556 6.034665 7.973812 30 C 6.755957 10.316582 13.431543 7.228132 8.945368 31 C 8.189653 11.715507 14.696639 8.467240 10.207280 32 H 2.789404 2.388164 6.068941 3.304411 4.041779 33 H 3.266408 3.868708 7.410776 2.536660 2.078903 34 H 3.217460 2.282729 6.429204 3.350222 2.061179 35 H 4.400469 4.968936 6.901804 2.509197 5.191927 36 H 4.818622 3.952689 5.428861 3.121374 5.134178 37 H 3.891825 4.675998 7.063254 3.836997 5.915729 38 H 5.159578 4.537281 6.319982 0.973348 2.547328 39 H 6.418933 4.489454 4.494670 2.348245 3.909387 40 H 6.954117 2.580210 2.608368 5.832392 4.986635 41 H 8.326049 5.190393 2.590282 4.773605 5.423577 42 H 5.677785 2.970114 5.834048 4.872675 2.128585 43 H 2.451418 6.819077 11.090082 6.079133 6.630843 44 H 7.964962 5.998307 6.591642 4.683078 3.127526 45 H 4.424147 8.706177 12.639473 6.988149 8.073396 46 H 4.904788 7.434330 10.098653 3.923829 6.121375 47 H 6.774656 10.869778 14.500039 8.468437 9.801729 48 H 7.116457 9.900811 12.364544 6.202492 8.289293 6 7 8 9 10 6 N 0.000000 7 N 5.225443 0.000000 8 N 7.050272 2.253771 0.000000 9 N 7.614864 10.960925 13.052535 0.000000 10 C 3.212911 2.969902 4.411964 10.375057 0.000000 11 C 2.488289 4.469063 5.834426 10.046979 1.555570 12 C 3.591468 2.427744 3.601603 10.460660 1.547727 13 C 4.647702 3.294062 4.151051 11.797958 1.531821 14 C 2.992491 5.403145 6.895984 10.063022 2.546810 15 C 1.296341 4.946027 6.476623 8.869424 2.534462 16 C 5.514795 4.082702 4.243440 12.911780 2.561603 17 C 5.450040 3.618987 4.525387 12.160080 2.551318 18 C 1.380656 6.098944 7.853619 6.862626 4.405110 19 C 6.840179 4.972821 4.702758 14.201576 3.854647 20 C 6.787300 4.587850 4.959836 13.510338 3.842454 21 C 6.101939 2.198886 1.322851 12.519063 3.526175 22 C 2.315796 6.493478 7.948832 7.761809 4.760195 23 C 7.360925 5.157952 5.022103 14.445948 4.320771 24 C 2.460633 6.875658 8.792455 5.387740 5.527069 25 C 6.532804 1.321996 1.355529 12.113518 4.072699 26 C 3.739858 8.073563 9.903195 4.831537 6.815538 27 C 2.842064 6.699949 8.797665 4.832293 5.589384 28 C 4.878064 8.966171 10.884460 3.509092 7.921489 29 C 4.226360 7.747436 9.885737 3.508812 6.890449 30 C 5.071044 8.819379 10.875571 2.595989 7.952721 31 C 6.474992 9.979014 12.060968 1.158047 9.282912 32 H 3.328710 4.933699 5.913536 10.941317 2.140811 33 H 3.035574 2.721104 4.204853 9.490077 2.159683 34 H 3.997294 3.302533 3.914457 11.068218 2.200613 35 H 2.751939 5.337233 7.093663 9.272347 2.809934 36 H 4.032506 5.492114 6.787136 11.025424 2.769147 37 H 3.215164 6.409174 7.848735 10.085237 3.494352 38 H 3.798432 2.055022 4.152594 9.742290 1.936751 39 H 5.212523 3.575997 4.907035 11.446029 2.725053 40 H 7.583232 5.776674 5.184886 15.052254 4.715167 41 H 7.523278 5.202281 5.604299 13.909065 4.717950 42 H 6.401583 3.226319 2.155171 13.074884 3.916604 43 H 3.358697 7.324078 8.676473 7.724961 5.770655 44 H 7.265926 2.101911 2.150991 12.362665 4.910839 45 H 4.092501 8.464366 10.136108 5.635980 7.100378 46 H 2.469756 5.934833 8.094442 5.651522 4.806317 47 H 5.842822 9.923028 11.779178 3.488884 8.902549 48 H 4.861648 7.896028 10.097214 3.487790 7.224981 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521242 2.530145 0.000000 14 C 1.530758 3.902238 3.059858 0.000000 15 C 1.507536 2.889454 3.861675 2.489880 0.000000 16 C 3.167236 3.064974 1.393638 3.840828 4.494069 17 C 3.548586 3.660854 1.395491 3.583344 4.888745 18 C 3.670975 4.425061 5.880442 4.269868 2.216360 19 C 4.441304 4.372699 2.449608 4.854230 5.829411 20 C 4.723095 4.816310 2.436798 4.643017 6.144928 21 C 4.797906 2.527942 3.431153 6.002941 5.393953 22 C 3.914108 4.506129 6.162232 4.777047 2.434727 23 C 5.056846 5.074202 2.788950 5.161949 6.512713 24 C 4.940059 5.572669 7.019697 5.312333 3.585328 25 C 5.598235 3.473854 4.010404 6.515948 6.180184 26 C 6.159294 6.718053 8.317124 6.569317 4.720264 27 C 5.225242 5.824737 7.024822 5.364646 4.127746 28 C 7.354411 7.857626 9.422488 7.643550 5.971442 29 C 6.588623 7.106459 8.299058 6.631679 5.513391 30 C 7.537522 8.025875 9.413646 7.669397 6.301427 31 C 8.921439 9.363849 10.722230 8.981400 7.721564 32 H 1.095001 2.806553 2.643469 2.158924 2.117174 33 H 2.859297 1.092727 3.455212 4.189736 2.642440 34 H 2.721663 1.089878 2.897602 4.203661 3.033419 35 H 2.160560 4.172269 3.510019 1.090488 2.737890 36 H 2.170087 4.239846 2.691068 1.092347 3.443576 37 H 2.162241 4.697344 4.010157 1.092017 2.722418 38 H 3.227527 2.449988 2.685903 3.766344 3.750255 39 H 3.735101 3.917193 2.133569 3.577493 4.908416 40 H 5.159418 5.044437 3.426073 5.645905 6.479878 41 H 5.604073 5.735672 3.423559 5.339426 6.999090 42 H 4.942006 2.860815 3.752128 6.229876 5.528746 43 H 4.948868 5.363840 7.158916 5.825764 3.494291 44 H 6.457705 4.456949 4.797626 7.243127 7.037785 45 H 6.334175 6.888135 8.583643 6.863411 4.839153 46 H 4.580892 5.215715 6.173659 4.623036 3.727990 47 H 8.291598 8.765642 10.410305 8.612332 6.866430 48 H 7.060370 7.543622 8.550341 6.972277 6.151225 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634367 6.767525 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756177 1.392117 8.106934 2.428078 0.000000 21 C 3.402135 4.185280 6.870003 4.129230 4.805061 22 C 6.652196 7.247099 1.368375 8.007813 8.521448 23 C 2.362380 2.386051 8.617141 1.386679 1.385388 24 C 7.910927 7.745813 1.475049 9.258182 9.116977 25 C 4.534301 4.153476 7.384589 5.130837 4.785839 26 C 9.125830 9.106614 2.508051 10.487310 10.473690 27 C 8.099333 7.516246 2.484396 9.395459 8.888562 28 C 10.321825 10.101024 3.778910 11.674712 11.479459 29 C 9.422827 8.687782 3.763816 10.700597 10.047395 30 C 10.454177 9.913476 4.266662 11.770944 11.286167 31 C 11.808177 11.139183 5.704587 13.109492 12.500499 32 H 2.765964 3.846648 4.315005 3.985917 4.811553 33 H 4.123122 4.470999 3.659860 5.449165 5.722600 34 H 2.942026 4.210130 4.680890 4.229883 5.209938 35 H 4.551441 3.774422 4.071502 5.567592 4.933461 36 H 3.381179 2.958789 5.335361 4.156246 3.803230 37 H 4.574382 4.589649 4.290031 5.532065 5.540539 38 H 3.962679 2.851452 4.917951 5.012591 4.165489 39 H 3.355063 1.083638 6.547191 3.873177 2.148345 40 H 2.153590 3.872209 8.656492 1.082680 3.413394 41 H 3.839217 2.167389 8.869624 3.400558 1.083203 42 H 3.335556 4.693682 7.095124 3.997556 5.204921 43 H 7.567751 8.282179 2.213695 8.914861 9.544954 44 H 5.408549 4.672771 8.125204 5.877496 5.188395 45 H 9.249254 9.498266 2.735440 10.614097 10.840231 46 H 7.330667 6.551168 2.673433 8.581863 7.912480 47 H 11.257840 11.134424 4.655183 12.619671 12.511550 48 H 9.762022 8.771673 4.633879 10.984102 10.096360 21 22 23 24 25 21 C 0.000000 22 C 6.837809 0.000000 23 C 4.756537 8.826137 0.000000 24 C 7.934586 2.536671 9.768390 0.000000 25 C 2.091530 7.702328 5.217783 8.162986 0.000000 26 C 9.018386 3.022554 11.072185 1.401370 9.328376 27 C 8.100369 3.766770 9.714153 1.400860 7.980691 28 C 10.094724 4.404357 12.174964 2.421965 10.202554 29 C 9.281180 4.948098 10.948987 2.422034 8.982132 30 C 10.212543 5.203013 12.118534 2.791752 10.044401 31 C 11.474896 6.616761 13.395558 4.229693 11.163367 32 H 4.769739 4.230484 4.838649 5.697222 5.924833 33 H 3.245727 3.817280 6.102043 4.692565 3.888683 34 H 2.642747 4.444858 5.188098 5.972093 4.134698 35 H 6.321328 4.870033 5.694099 4.863487 6.510862 36 H 5.984503 5.798460 4.302502 6.375351 6.461738 37 H 6.875128 4.677808 5.930644 5.330803 7.535785 38 H 3.770863 5.622284 5.056984 5.623114 3.250998 39 H 4.680494 7.217177 3.372256 7.354248 4.238027 40 H 4.581394 8.524508 2.163059 9.986855 5.829500 41 H 5.641838 9.388821 2.141541 9.781186 5.300064 42 H 1.081185 6.861986 4.882231 8.273790 3.152448 43 H 7.557576 1.079923 9.796757 2.941688 8.488374 44 H 3.135873 8.551677 5.751236 8.775043 1.080506 45 H 9.162931 2.726924 11.317270 2.161999 9.694828 46 H 7.455049 4.031116 8.803351 2.146695 7.219007 47 H 10.969151 5.068153 13.169606 3.406309 11.139293 48 H 9.610390 5.890349 11.100756 3.406712 9.086351 26 27 28 29 30 26 C 0.000000 27 C 2.416567 0.000000 28 C 1.385764 2.791378 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407681 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805514 6.152545 8.075692 7.531563 8.391763 33 H 5.792697 4.971739 6.892148 6.216050 7.073067 34 H 7.002927 6.439733 8.235318 7.761007 8.568244 35 H 6.183892 4.662439 7.124327 5.845795 6.978312 36 H 7.651105 6.349403 8.708755 7.584946 8.678817 37 H 6.461475 5.534577 7.555096 6.775321 7.690696 38 H 6.962001 5.267289 7.824801 6.357242 7.560742 39 H 8.745047 6.945563 9.631527 8.025169 9.310937 40 H 11.157771 10.230844 12.393539 11.562816 12.578047 41 H 11.162442 9.422358 12.094508 10.502149 11.793635 42 H 9.287833 8.600924 10.443787 9.836425 10.691913 43 H 2.916084 4.304261 4.246765 5.302433 5.276897 44 H 9.947147 8.448759 10.720511 9.341250 10.442430 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149173 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800989 0.000000 33 H 8.398698 3.329166 0.000000 34 H 9.946938 2.562137 1.782539 0.000000 35 H 8.226893 3.061650 4.269611 4.699688 0.000000 36 H 9.963387 2.502389 4.747986 4.521844 1.777479 37 H 9.003295 2.488096 4.909168 4.831489 1.774751 38 H 8.741221 4.038718 2.568010 3.507109 3.450681 39 H 10.467928 4.301061 4.513785 4.670737 3.444605 40 H 13.943088 4.520722 6.127514 4.696268 6.453725 41 H 12.943848 5.785755 6.577197 6.217366 5.484663 42 H 12.000963 4.678408 3.636461 2.534657 6.707168 43 H 6.618961 5.166569 4.632178 5.206698 5.932631 44 H 11.473287 6.864975 4.778305 5.186493 7.124814 45 H 4.587348 6.825815 5.997133 7.006911 6.639338 46 H 4.600700 5.592610 4.468221 5.939891 3.822017 47 H 2.674357 8.951059 7.786819 9.075368 8.139061 48 H 2.673183 8.067989 6.701745 8.300911 6.074158 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963818 4.801231 0.000000 39 H 3.095569 4.632683 2.389882 0.000000 40 H 4.975482 6.200919 5.988353 4.955792 0.000000 41 H 4.460483 6.230143 4.724754 2.501791 4.297665 42 H 6.205200 6.991466 4.582161 5.346219 4.212493 43 H 6.842710 5.654940 6.600613 8.272135 9.365421 44 H 7.148520 8.296888 3.768045 4.598891 6.604813 45 H 7.950862 6.661232 7.482046 9.248858 11.196744 46 H 5.533296 4.945223 4.346048 5.923684 9.468873 47 H 9.689045 8.460635 8.859050 10.691128 13.301381 48 H 7.840417 7.199027 6.449775 8.003797 11.902871 41 42 43 44 45 41 H 0.000000 42 H 6.127856 0.000000 43 H 10.431202 7.513236 0.000000 44 H 5.502900 4.168881 9.341033 0.000000 45 H 11.600602 9.310627 2.267032 10.392904 0.000000 46 H 8.400483 8.022936 4.774089 7.655461 4.295411 47 H 13.147640 11.271429 4.702726 11.667748 2.461251 48 H 10.446529 10.256131 6.322312 9.330975 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617384 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6615451411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2631 2174. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000416 -0.000003449 -0.000002193 2 9 0.000000447 -0.000002441 -0.000000191 3 9 -0.000000388 0.000001336 0.000000635 4 8 -0.000000398 0.000001395 0.000000485 5 7 -0.000000181 -0.000001210 0.000002453 6 7 0.000000243 -0.000000490 -0.000001108 7 7 -0.000000642 -0.000000388 0.000003713 8 7 -0.000000565 -0.000001146 0.000004720 9 7 -0.000000564 0.000002797 -0.000001091 10 6 0.000000328 0.000000078 0.000000623 11 6 0.000000165 -0.000000215 -0.000001327 12 6 0.000000272 -0.000001141 0.000001324 13 6 -0.000000311 0.000000389 0.000000137 14 6 0.000000024 0.000000799 -0.000002811 15 6 0.000000477 -0.000000881 -0.000001794 16 6 0.000000279 -0.000000834 0.000000559 17 6 -0.000000576 0.000001944 0.000000496 18 6 0.000000182 -0.000001007 -0.000002043 19 6 -0.000000140 -0.000000592 -0.000000051 20 6 -0.000000611 0.000002212 0.000000823 21 6 0.000000896 -0.000001952 0.000004326 22 6 0.000000971 -0.000002628 -0.000001876 23 6 0.000000055 0.000000934 0.000000538 24 6 0.000000152 -0.000000397 -0.000001608 25 6 0.000000177 0.000000401 0.000006042 26 6 0.000000336 -0.000001142 -0.000002144 27 6 -0.000000324 0.000001347 -0.000000985 28 6 0.000000025 -0.000000498 -0.000001688 29 6 -0.000000471 0.000002097 -0.000000771 30 6 -0.000000082 0.000001328 -0.000001442 31 6 -0.000000193 0.000002111 -0.000001283 32 1 0.000000432 -0.000001493 -0.000001887 33 1 0.000000153 -0.000001485 0.000001705 34 1 0.000000375 -0.000002645 0.000000939 35 1 -0.000000241 0.000002035 -0.000002380 36 1 -0.000000131 0.000001471 -0.000002696 37 1 0.000000100 0.000000686 -0.000004051 38 1 -0.000000440 0.000001586 0.000001935 39 1 -0.000000541 0.000002937 0.000000920 40 1 0.000000388 -0.000001597 0.000000153 41 1 -0.000000759 0.000003496 0.000001040 42 1 0.000000224 -0.000003136 0.000003584 43 1 0.000000977 -0.000003649 -0.000002058 44 1 -0.000000630 0.000001022 0.000006231 45 1 0.000000640 -0.000002444 -0.000002402 46 1 -0.000000272 0.000001997 -0.000000724 47 1 0.000000390 -0.000001009 -0.000002189 48 1 -0.000000661 0.000003471 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 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 0.000000401 RMS 0.000000118 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= 3.46D-11 DEPred=-2.24D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.63606158D-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: 0.16594 0.83406 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 -0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 -0.00000 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-0.00000 3.14004 D98 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 -0.00000 -0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 -0.00000 0.00000 3.14039 D101 -3.13348 0.00000 0.00000 -0.00000 0.00000 -3.13348 D102 0.02107 0.00000 0.00000 -0.00000 0.00000 0.02107 D103 0.00804 -0.00000 0.00000 -0.00000 0.00000 0.00804 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12059 D105 3.13519 -0.00000 -0.00000 0.00000 -0.00000 3.13519 D106 -0.00353 -0.00000 -0.00000 0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 0.00000 0.00000 -3.13947 D111 3.12438 0.00000 -0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01067 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 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13410 0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 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 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.756180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550561 2.613064 2 9 0 -3.555510 -0.924507 1.740368 3 9 0 -6.938733 -0.986763 -1.491345 4 8 0 -0.783483 0.306948 -1.221737 5 7 0 -2.203949 2.004662 0.784572 6 7 0 1.569245 -1.036892 0.238648 7 7 0 -1.994797 2.742642 -0.325202 8 7 0 -3.829926 3.466258 0.764828 9 7 0 8.696938 0.780160 -1.731247 10 6 0 -1.506685 -0.179438 -0.116627 11 6 0 -0.867545 -1.537787 0.291033 12 6 0 -1.387875 0.834092 1.047030 13 6 0 -2.976268 -0.397495 -0.489794 14 6 0 -0.783492 -2.491098 -0.903685 15 6 0 0.498766 -1.349437 0.899625 16 6 0 -3.934638 -0.764450 0.453126 17 6 0 -3.420278 -0.237459 -1.803049 18 6 0 2.669162 -0.932605 1.066606 19 6 0 -5.270055 -0.968574 0.152847 20 6 0 -4.752030 -0.433258 -2.158138 21 6 0 -3.306806 2.438548 1.412975 22 6 0 2.416283 -1.173651 2.389633 23 6 0 -5.651807 -0.795548 -1.168973 24 6 0 3.973955 -0.574160 0.479408 25 6 0 -2.993650 3.608031 -0.292528 26 6 0 5.158123 -0.666332 1.223107 27 6 0 4.034365 -0.132111 -0.848505 28 6 0 6.375392 -0.316862 0.660552 29 6 0 5.247186 0.218367 -1.422442 30 6 0 6.421059 0.127662 -0.666457 31 6 0 7.681728 0.489080 -1.256175 32 1 0 -1.519433 -1.969357 1.057725 33 1 0 -0.343567 1.144349 1.131964 34 1 0 -1.718986 0.407356 1.993654 35 1 0 -0.125214 -2.073244 -1.666070 36 1 0 -1.773567 -2.651005 -1.336587 37 1 0 -0.383517 -3.455322 -0.583073 38 1 0 -1.026600 1.241789 -1.341631 39 1 0 -2.695065 0.039502 -2.559111 40 1 0 -5.980301 -1.249151 0.920325 41 1 0 -5.093592 -0.310039 -3.178668 42 1 0 -3.674882 1.985476 2.323034 43 1 0 3.095587 -1.143317 3.228597 44 1 0 -3.115193 4.364815 -1.054104 45 1 0 5.135374 -1.024782 2.246407 46 1 0 3.117524 -0.064962 -1.422051 47 1 0 7.289581 -0.391388 1.238457 48 1 0 5.290867 0.562636 -2.449606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531218 4.239656 6.295513 0.000000 5 N 4.975501 3.364565 6.045379 2.987512 0.000000 6 N 2.561245 5.341433 8.682228 3.077980 4.877097 7 N 5.885779 4.488918 6.301656 2.864203 1.349057 8 N 7.045047 4.506196 5.880850 4.817519 2.186425 9 N 9.345238 12.848365 15.737019 9.505888 11.254247 10 C 3.802576 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114778 6.351364 2.387171 3.818181 12 C 3.569794 2.876113 6.369528 2.406341 1.450895 13 C 4.990128 2.363660 4.129343 2.416668 2.826809 14 C 3.953234 4.138757 6.363596 2.816065 5.007971 15 C 1.744557 4.162279 7.820784 2.981267 4.309048 16 C 5.225257 1.351425 3.585384 3.725968 3.282244 17 C 6.219610 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261035 9.942721 4.323628 5.696867 19 C 6.536646 2.337056 2.342687 4.862691 4.317432 20 C 7.373749 4.107473 2.352159 4.144167 4.593007 21 C 5.820234 3.388094 5.775702 4.225232 1.341433 22 C 1.715279 6.012148 10.129819 5.047045 5.833047 23 C 7.480530 3.588225 1.340398 4.991880 4.852344 24 C 3.981055 7.642356 11.096886 5.128690 6.701489 25 C 7.009119 4.999225 6.173571 4.079879 2.086759 26 C 4.698480 8.732789 12.401808 6.498247 7.843891 27 C 4.972889 8.058310 11.025088 4.852189 6.793328 28 C 6.073749 10.007899 13.503532 7.428435 8.888754 29 C 6.290312 9.423215 12.245559 6.034658 7.973780 30 C 6.755956 10.316578 13.431546 7.228133 8.945355 31 C 8.189652 11.715503 14.696643 8.467240 10.207264 32 H 2.789401 2.388163 6.068942 3.304411 4.041782 33 H 3.266413 3.868707 7.410776 2.536666 2.078903 34 H 3.217472 2.282725 6.429195 3.350222 2.061178 35 H 4.400465 4.968938 6.901812 2.509196 5.191927 36 H 4.818620 3.952691 5.428867 3.121369 5.134178 37 H 3.891820 4.675997 7.063257 3.836997 5.915730 38 H 5.159584 4.537283 6.319983 0.973348 2.547325 39 H 6.418935 4.489454 4.494670 2.348243 3.909382 40 H 6.954114 2.580209 2.608369 5.832392 4.986639 41 H 8.326051 5.190393 2.590282 4.773604 5.423574 42 H 5.677791 2.970143 5.834074 4.872683 2.128586 43 H 2.451420 6.819075 11.090083 6.079138 6.630846 44 H 7.964969 5.998323 6.591663 4.683082 3.127525 45 H 4.424147 8.706181 12.639474 6.988161 8.073423 46 H 4.904787 7.434318 10.098655 3.923811 6.121324 47 H 6.774656 10.869781 14.500042 8.468447 9.801744 48 H 7.116455 9.900801 12.364547 6.202480 8.289247 6 7 8 9 10 6 N 0.000000 7 N 5.225438 0.000000 8 N 7.050268 2.253771 0.000000 9 N 7.614865 10.960907 13.052503 0.000000 10 C 3.212910 2.969901 4.411974 10.375054 0.000000 11 C 2.488290 4.469062 5.834436 10.046981 1.555570 12 C 3.591465 2.427744 3.601604 10.460650 1.547727 13 C 4.647703 3.294061 4.151072 11.797958 1.531821 14 C 2.992493 5.403142 6.895998 10.063029 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534462 16 C 5.514795 4.082704 4.243467 12.911778 2.561604 17 C 5.450042 3.618982 4.525408 12.160084 2.551318 18 C 1.380655 6.098941 7.853611 6.862625 4.405110 19 C 6.840179 4.972823 4.702789 14.201576 3.854647 20 C 6.787303 4.587846 4.959862 13.510343 3.842455 21 C 6.101935 2.198886 1.322852 12.519036 3.526184 22 C 2.315797 6.493482 7.948828 7.761808 4.760197 23 C 7.360927 5.157951 5.022133 14.445951 4.320771 24 C 2.460633 6.875651 8.792440 5.387740 5.527068 25 C 6.532800 1.321996 1.355529 12.113489 4.072706 26 C 3.739855 8.073576 9.903199 4.831538 6.815542 27 C 2.842067 6.699914 8.797624 4.832293 5.589375 28 C 4.878063 8.966178 10.884457 3.509093 7.921492 29 C 4.226363 7.747401 9.885693 3.508811 6.890441 30 C 5.071045 8.819365 10.875546 2.595989 7.952719 31 C 6.474993 9.978997 12.060938 1.158047 9.282910 32 H 3.328710 4.933700 5.913550 10.941318 2.140811 33 H 3.035569 2.721109 4.204848 9.490066 2.159684 34 H 3.997295 3.302533 3.914455 11.068213 2.200611 35 H 2.751939 5.337230 7.093676 9.272353 2.809935 36 H 4.032508 5.492110 6.787154 11.025430 2.769146 37 H 3.215169 6.409172 7.848748 10.085250 3.494352 38 H 3.798431 2.055017 4.152598 9.742283 1.936750 39 H 5.212525 3.575988 4.907050 11.446033 2.725052 40 H 7.583231 5.776677 5.184917 15.052252 4.715167 41 H 7.523281 5.202275 5.604323 13.909072 4.717950 42 H 6.401581 3.226319 2.155171 13.074857 3.916615 43 H 3.358696 7.324082 8.676467 7.724956 5.770658 44 H 7.265921 2.101911 2.150991 12.362634 4.910845 45 H 4.092495 8.464396 10.136130 5.635981 7.100386 46 H 2.469764 5.934774 8.094382 5.651521 4.806302 47 H 5.842820 9.923047 11.779185 3.488885 8.902554 48 H 4.861653 7.895975 10.097152 3.487790 7.224969 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507536 2.889454 3.861676 2.489881 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494068 17 C 3.548588 3.660851 1.395490 3.583348 4.888747 18 C 3.670975 4.425059 5.880442 4.269868 2.216360 19 C 4.441305 4.372698 2.449608 4.854234 5.829411 20 C 4.723097 4.816308 2.436798 4.643022 6.144930 21 C 4.797915 2.527942 3.431171 6.002953 5.393955 22 C 3.914108 4.506133 6.162233 4.777047 2.434727 23 C 5.056847 5.074200 2.788950 5.161953 6.512714 24 C 4.940059 5.572665 7.019698 5.312335 3.585328 25 C 5.598242 3.473855 4.010419 6.515957 6.180186 26 C 6.159291 6.718062 8.317127 6.569308 4.720262 27 C 5.225246 5.824714 7.024818 5.364664 4.127748 28 C 7.354410 7.857632 9.422491 7.643544 5.971440 29 C 6.588628 7.106437 8.299055 6.631697 5.513392 30 C 7.537523 8.025867 9.413647 7.669403 6.301427 31 C 8.921441 9.363840 10.722230 8.981407 7.721564 32 H 1.095001 2.806554 2.643470 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189736 2.642438 34 H 2.721664 1.089878 2.897595 4.203661 3.033422 35 H 2.160560 4.172269 3.510024 1.090488 2.737889 36 H 2.170087 4.239845 2.691069 1.092347 3.443577 37 H 2.162241 4.697345 4.010158 1.092017 2.722420 38 H 3.227527 2.449988 2.685905 3.766344 3.750256 39 H 3.735102 3.917189 2.133568 3.577497 4.908418 40 H 5.159418 5.044436 3.426072 5.645907 6.479877 41 H 5.604076 5.735669 3.423559 5.339431 6.999092 42 H 4.942018 2.860816 3.752148 6.229892 5.528750 43 H 4.948869 5.363843 7.158917 5.825764 3.494291 44 H 6.457710 4.456950 4.797639 7.243135 7.037786 45 H 6.334169 6.888156 8.583648 6.863391 4.839148 46 H 4.580900 5.215677 6.173652 4.623069 3.727995 47 H 8.291595 8.765655 10.410310 8.612321 6.866428 48 H 7.060376 7.543590 8.550335 6.972303 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767528 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402158 4.185296 6.869996 4.129255 4.805080 22 C 6.652195 7.247102 1.368375 8.007812 8.521450 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910926 7.745816 1.475049 9.258181 9.116980 25 C 4.534319 4.153490 7.384583 5.130856 4.785856 26 C 9.125831 9.106619 2.508051 10.487311 10.473694 27 C 8.099328 7.516246 2.484396 9.395457 8.888564 28 C 10.321826 10.101029 3.778910 11.674713 11.479464 29 C 9.422823 8.687784 3.763815 10.700595 10.047398 30 C 10.454176 9.913479 4.266662 11.770944 11.286172 31 C 11.808176 11.139186 5.704587 13.109492 12.500504 32 H 2.765964 3.846649 4.315004 3.985917 4.811555 33 H 4.123121 4.471000 3.659856 5.449165 5.722601 34 H 2.942018 4.210123 4.680893 4.229875 5.209930 35 H 4.551445 3.774430 4.071500 5.567597 4.933469 36 H 3.381182 2.958791 5.335361 4.156250 3.803234 37 H 4.574382 4.589652 4.290034 5.532066 5.540543 38 H 3.962680 2.851452 4.917952 5.012592 4.165489 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335583 4.693699 7.095117 3.997586 5.204942 43 H 7.567750 8.282182 2.213694 8.914860 9.544956 44 H 5.408566 4.672785 8.125197 5.877516 5.188413 45 H 9.249257 9.498271 2.735439 10.614099 10.840234 46 H 7.330659 6.551166 2.673434 8.581858 7.912481 47 H 11.257843 11.134431 4.655182 12.619673 12.511556 48 H 9.762016 8.771673 4.633879 10.984099 10.096363 21 22 23 24 25 21 C 0.000000 22 C 6.837806 0.000000 23 C 4.756560 8.826138 0.000000 24 C 7.934573 2.536670 9.768391 0.000000 25 C 2.091530 7.702327 5.217802 8.162973 0.000000 26 C 9.018390 3.022556 11.072187 1.401370 9.328383 27 C 8.100332 3.766767 9.714154 1.400860 7.980650 28 C 10.094721 4.404356 12.174967 2.421965 10.202554 29 C 9.281141 4.948095 10.948988 2.422034 8.982089 30 C 10.212521 5.203012 12.118537 2.791751 10.044379 31 C 11.474871 6.616759 13.395560 4.229693 11.163341 32 H 4.769752 4.230483 4.838649 5.697222 5.924842 33 H 3.245721 3.817280 6.102042 4.692559 3.888682 34 H 2.642745 4.444866 5.188089 5.972093 4.134697 35 H 6.321338 4.870031 5.694107 4.863487 6.510870 36 H 5.984519 5.798460 4.302507 6.375353 6.461748 37 H 6.875140 4.677808 5.930646 5.330809 7.535793 38 H 3.770866 5.622288 5.056985 5.623113 3.251001 39 H 4.680504 7.217180 3.372257 7.354251 4.238036 40 H 4.581420 8.524505 2.163060 9.986854 5.829521 41 H 5.641855 9.388825 2.141541 9.781191 5.300079 42 H 1.081185 6.861982 4.882257 8.273778 3.152447 43 H 7.557571 1.079923 9.796758 2.941685 8.488371 44 H 3.135873 8.551676 5.751256 8.775030 1.080506 45 H 9.162951 2.726927 11.317272 2.161999 9.694854 46 H 7.454995 4.031112 8.803350 2.146696 7.218944 47 H 10.969158 5.068154 13.169609 3.406309 11.139305 48 H 9.610336 5.890345 11.100757 3.406712 9.086289 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805510 6.152549 8.075689 7.531567 8.391764 33 H 5.792708 4.971710 6.892154 6.216024 7.073057 34 H 7.002940 6.439716 8.235327 7.760991 8.568241 35 H 6.183881 4.662457 7.124319 5.845812 6.978316 36 H 7.651096 6.349419 8.708750 7.584962 8.678822 37 H 6.461464 5.534606 7.555090 6.775349 7.690707 38 H 6.962011 5.267270 7.824807 6.357225 7.560738 39 H 8.745052 6.945564 9.631533 8.025171 9.310942 40 H 11.157771 10.230840 12.393539 11.562813 12.578045 41 H 11.162447 9.422363 12.094514 10.502155 11.793642 42 H 9.287835 8.600890 10.443783 9.836389 10.691891 43 H 2.916087 4.304255 4.246764 5.302426 5.276893 44 H 9.947154 8.448716 10.720511 9.341204 10.442406 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149173 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398687 3.329165 0.000000 34 H 9.946934 2.562138 1.782539 0.000000 35 H 8.226898 3.061649 4.269611 4.699688 0.000000 36 H 9.963393 2.502391 4.747985 4.521842 1.777479 37 H 9.003308 2.488095 4.909168 4.831489 1.774752 38 H 8.741215 4.038719 2.568015 3.507107 3.450681 39 H 10.467932 4.301061 4.513786 4.670730 3.444612 40 H 13.943086 4.520722 6.127512 4.696260 6.453729 41 H 12.943855 5.785756 6.577198 6.217358 5.484672 42 H 12.000938 4.678425 3.636453 2.534655 6.707182 43 H 6.618957 5.166569 4.632178 5.206706 5.932629 44 H 11.473259 6.864984 4.778305 5.186492 7.124821 45 H 4.587349 6.825807 5.997159 7.006936 6.639317 46 H 4.600700 5.592618 4.468174 5.939861 3.822053 47 H 2.674358 8.951055 7.786834 9.075384 8.139048 48 H 2.673183 8.067995 6.701708 8.300886 6.074185 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801231 0.000000 39 H 3.095569 4.632686 2.389881 0.000000 40 H 4.975486 6.200919 5.988354 4.955792 0.000000 41 H 4.460487 6.230147 4.724755 2.501792 4.297665 42 H 6.205221 6.991482 4.582165 5.346231 4.212524 43 H 6.842710 5.654941 6.600616 8.272138 9.365419 44 H 7.148530 8.296895 3.768048 4.598900 6.604833 45 H 7.950843 6.661204 7.482064 9.248864 11.196744 46 H 5.533325 4.945271 4.346013 5.923682 9.468867 47 H 9.689034 8.460620 8.859062 10.691134 13.301382 48 H 7.840441 7.199067 6.449747 8.003797 11.902867 41 42 43 44 45 41 H 0.000000 42 H 6.127875 0.000000 43 H 10.431206 7.513230 0.000000 44 H 5.502917 4.168881 9.341030 0.000000 45 H 11.600605 9.310646 2.267042 10.392930 0.000000 46 H 8.400488 8.022888 4.774082 7.655395 4.295411 47 H 13.147646 11.271435 4.702728 11.667761 2.461252 48 H 10.446535 10.256082 6.322304 9.330908 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6608434956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2494 1011. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000791 -0.000003112 -0.000001941 2 9 0.000000508 -0.000002435 -0.000000133 3 9 -0.000000316 0.000001301 0.000000623 4 8 -0.000000289 0.000001433 0.000000705 5 7 -0.000000055 -0.000001186 0.000003177 6 7 0.000000183 -0.000000180 -0.000001603 7 7 -0.000000149 0.000000320 0.000003997 8 7 -0.000000017 -0.000001242 0.000005417 9 7 -0.000000497 0.000002765 -0.000001106 10 6 -0.000000089 0.000000051 0.000000220 11 6 0.000000116 -0.000000392 -0.000001551 12 6 0.000000234 -0.000001437 0.000001418 13 6 -0.000000169 0.000000384 0.000000432 14 6 -0.000000011 0.000001005 -0.000002740 15 6 0.000000291 -0.000001190 -0.000001695 16 6 0.000000190 -0.000000785 0.000000066 17 6 -0.000000413 0.000001908 0.000000694 18 6 0.000000367 -0.000001078 -0.000001638 19 6 0.000000136 -0.000000620 0.000000266 20 6 -0.000000473 0.000002276 0.000000743 21 6 0.000000082 -0.000002022 0.000003839 22 6 0.000000670 -0.000002838 -0.000001955 23 6 -0.000000252 0.000000907 0.000000559 24 6 0.000000152 -0.000000289 -0.000001616 25 6 -0.000000456 0.000000013 0.000005144 26 6 0.000000304 -0.000001151 -0.000001990 27 6 -0.000000206 0.000001302 -0.000001012 28 6 0.000000204 -0.000000368 -0.000001810 29 6 -0.000000424 0.000002101 -0.000000965 30 6 -0.000000235 0.000001283 -0.000001332 31 6 -0.000000249 0.000002078 -0.000001247 32 1 0.000000411 -0.000001433 -0.000001899 33 1 0.000000237 -0.000001464 0.000001596 34 1 0.000000467 -0.000002582 0.000001014 35 1 -0.000000256 0.000002004 -0.000002399 36 1 -0.000000097 0.000001472 -0.000002674 37 1 0.000000122 0.000000663 -0.000004021 38 1 -0.000000438 0.000001525 0.000001880 39 1 -0.000000646 0.000002922 0.000000837 40 1 0.000000316 -0.000001597 0.000000064 41 1 -0.000000778 0.000003483 0.000000990 42 1 0.000000444 -0.000003119 0.000003411 43 1 0.000000865 -0.000003718 -0.000002082 44 1 -0.000000577 0.000001040 0.000006225 45 1 0.000000641 -0.000002349 -0.000002438 46 1 -0.000000348 0.000001947 -0.000000749 47 1 0.000000353 -0.000000966 -0.000002192 48 1 -0.000000642 0.000003371 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000030 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= -7.00D-11 DEPred=-8.76D-11 R= 8.00D-01 Trust test= 8.00D-01 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.47745771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.86809 0.13191 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 -0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 -0.00000 0.00000 -0.00000 1.91335 A5 2.26353 0.00000 -0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 -0.00000 0.00000 0.00000 1.89919 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 -0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 0.00000 2.11551 A29 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 -0.00000 0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 -0.00000 0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 -0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 -0.00000 0.00000 0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 -0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 0.00000 -0.00000 0.00000 2.06687 A52 2.12465 0.00000 -0.00000 0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 -0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 0.00000 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A73 2.07696 -0.00000 -0.00000 0.00000 -0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 -0.00000 -0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 0.00000 -0.00000 0.00000 0.00000 2.10250 A77 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 -0.00000 -0.00000 0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 -0.00000 -0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 -0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 0.00000 -0.00000 0.00000 0.00000 3.14173 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 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D3 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D5 -2.90018 0.00000 -0.00000 0.00000 0.00000 -2.90018 D6 -0.82132 -0.00000 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0.00105 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.341871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550563 2.613065 2 9 0 -3.555510 -0.924510 1.740367 3 9 0 -6.938733 -0.986757 -1.491347 4 8 0 -0.783481 0.306947 -1.221735 5 7 0 -2.203947 2.004661 0.784573 6 7 0 1.569245 -1.036894 0.238648 7 7 0 -1.994791 2.742643 -0.325199 8 7 0 -3.829926 3.466255 0.764825 9 7 0 8.696935 0.780164 -1.731249 10 6 0 -1.506684 -0.179440 -0.116626 11 6 0 -0.867545 -1.537789 0.291034 12 6 0 -1.387875 0.834089 1.047032 13 6 0 -2.976267 -0.397495 -0.489794 14 6 0 -0.783493 -2.491101 -0.903684 15 6 0 0.498766 -1.349440 0.899625 16 6 0 -3.934638 -0.764450 0.453125 17 6 0 -3.420278 -0.237455 -1.803048 18 6 0 2.669162 -0.932606 1.066607 19 6 0 -5.270055 -0.968573 0.152845 20 6 0 -4.752030 -0.433253 -2.158138 21 6 0 -3.306807 2.438545 1.412972 22 6 0 2.416283 -1.173652 2.389633 23 6 0 -5.651807 -0.795544 -1.168974 24 6 0 3.973954 -0.574161 0.479407 25 6 0 -2.993646 3.608030 -0.292528 26 6 0 5.158121 -0.666326 1.223108 27 6 0 4.034364 -0.132116 -0.848507 28 6 0 6.375391 -0.316855 0.660552 29 6 0 5.247185 0.218363 -1.422444 30 6 0 6.421057 0.127663 -0.666458 31 6 0 7.681726 0.489083 -1.256177 32 1 0 -1.519434 -1.969358 1.057726 33 1 0 -0.343566 1.144346 1.131967 34 1 0 -1.718987 0.407354 1.993655 35 1 0 -0.125215 -2.073246 -1.666069 36 1 0 -1.773567 -2.651007 -1.336586 37 1 0 -0.383517 -3.455324 -0.583071 38 1 0 -1.026597 1.241788 -1.341628 39 1 0 -2.695064 0.039507 -2.559109 40 1 0 -5.980302 -1.249151 0.920323 41 1 0 -5.093591 -0.310031 -3.178668 42 1 0 -3.674886 1.985471 2.323029 43 1 0 3.095587 -1.143318 3.228597 44 1 0 -3.115186 4.364815 -1.054103 45 1 0 5.135373 -1.024772 2.246409 46 1 0 3.117523 -0.064972 -1.422054 47 1 0 7.289580 -0.391376 1.238458 48 1 0 5.290865 0.562628 -2.449610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531216 4.239656 6.295514 0.000000 5 N 4.975500 3.364567 6.045378 2.987512 0.000000 6 N 2.561245 5.341432 8.682228 3.077978 4.877096 7 N 5.885777 4.488922 6.301657 2.864203 1.349057 8 N 7.045048 4.506197 5.880843 4.817517 2.186425 9 N 9.345238 12.848363 15.737016 9.505884 11.254243 10 C 3.802575 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351365 2.387171 3.818180 12 C 3.569793 2.876114 6.369527 2.406340 1.450895 13 C 4.990128 2.363660 4.129343 2.416669 2.826808 14 C 3.953234 4.138755 6.363598 2.816066 5.007971 15 C 1.744557 4.162279 7.820785 2.981266 4.309047 16 C 5.225258 1.351425 3.585384 3.725968 3.282244 17 C 6.219611 3.611942 3.610837 2.754450 3.633501 18 C 2.535012 6.261035 9.942721 4.323626 5.696865 19 C 6.536647 2.337056 2.342687 4.862691 4.317432 20 C 7.373750 4.107473 2.352159 4.144168 4.593005 21 C 5.820235 3.388094 5.775695 4.225230 1.341433 22 C 1.715279 6.012148 10.129820 5.047043 5.833045 23 C 7.480531 3.588225 1.340398 4.991880 4.852343 24 C 3.981055 7.642355 11.096885 5.128686 6.701486 25 C 7.009118 4.999228 6.173569 4.079878 2.086759 26 C 4.698480 8.732788 12.401807 6.498242 7.843885 27 C 4.972889 8.058309 11.025086 4.852186 6.793327 28 C 6.073749 10.007898 13.503530 7.428430 8.888749 29 C 6.290312 9.423214 12.245557 6.034655 7.973779 30 C 6.755957 10.316577 13.431544 7.228129 8.945351 31 C 8.189653 11.715502 14.696640 8.467236 10.207260 32 H 2.789402 2.388161 6.068944 3.304412 4.041782 33 H 3.266410 3.868708 7.410776 2.536666 2.078904 34 H 3.217472 2.282725 6.429194 3.350222 2.061178 35 H 4.400465 4.968936 6.901813 2.509197 5.191926 36 H 4.818620 3.952689 5.428869 3.121371 5.134178 37 H 3.891819 4.675995 7.063260 3.836998 5.915730 38 H 5.159582 4.537284 6.319983 0.973348 2.547324 39 H 6.418936 4.489454 4.494670 2.348243 3.909378 40 H 6.954116 2.580209 2.608369 5.832392 4.986640 41 H 8.326053 5.190393 2.590282 4.773605 5.423571 42 H 5.677794 2.970141 5.834064 4.872680 2.128585 43 H 2.451420 6.819076 11.090083 6.079136 6.630843 44 H 7.964967 5.998326 6.591663 4.683080 3.127525 45 H 4.424147 8.706181 12.639474 6.988157 8.073416 46 H 4.904787 7.434318 10.098652 3.923810 6.121326 47 H 6.774656 10.869780 14.500041 8.468442 9.801737 48 H 7.116455 9.900800 12.364543 6.202478 8.289247 6 7 8 9 10 6 N 0.000000 7 N 5.225435 0.000000 8 N 7.050266 2.253771 0.000000 9 N 7.614865 10.960899 13.052498 0.000000 10 C 3.212909 2.969902 4.411972 10.375051 0.000000 11 C 2.488290 4.469062 5.834435 10.046981 1.555570 12 C 3.591465 2.427744 3.601604 10.460647 1.547727 13 C 4.647702 3.294063 4.151068 11.797955 1.531821 14 C 2.992493 5.403143 6.895996 10.063029 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534462 16 C 5.514794 4.082707 4.243464 12.911776 2.561604 17 C 5.450042 3.618982 4.525401 12.160080 2.551318 18 C 1.380655 6.098937 7.853610 6.862625 4.405109 19 C 6.840179 4.972826 4.702785 14.201574 3.854647 20 C 6.787303 4.587847 4.959854 13.510339 3.842455 21 C 6.101934 2.198886 1.322851 12.519033 3.526182 22 C 2.315797 6.493478 7.948828 7.761808 4.760196 23 C 7.360926 5.157953 5.022127 14.445948 4.320771 24 C 2.460633 6.875645 8.792438 5.387740 5.527066 25 C 6.532797 1.321996 1.355529 12.113481 4.072705 26 C 3.739855 8.073567 9.903193 4.831538 6.815539 27 C 2.842067 6.699911 8.797623 4.832293 5.589374 28 C 4.878063 8.966168 10.884451 3.509093 7.921489 29 C 4.226363 7.747396 9.885691 3.508811 6.890439 30 C 5.071045 8.819358 10.875542 2.595989 7.952717 31 C 6.474993 9.978990 12.060934 1.158047 9.282908 32 H 3.328710 4.933700 5.913549 10.941318 2.140812 33 H 3.035568 2.721108 4.204849 9.490063 2.159684 34 H 3.997295 3.302533 3.914456 11.068212 2.200610 35 H 2.751938 5.337231 7.093673 9.272353 2.809935 36 H 4.032507 5.492113 6.787152 11.025430 2.769147 37 H 3.215168 6.409173 7.848746 10.085251 3.494352 38 H 3.798428 2.055017 4.152596 9.742277 1.936750 39 H 5.212525 3.575987 4.907041 11.446029 2.725052 40 H 7.583231 5.776680 5.184915 15.052250 4.715167 41 H 7.523281 5.202275 5.604313 13.909068 4.717950 42 H 6.401581 3.226319 2.155170 13.074857 3.916613 43 H 3.358696 7.324077 8.676466 7.724957 5.770657 44 H 7.265918 2.101911 2.150991 12.362623 4.910845 45 H 4.092496 8.464385 10.136123 5.635981 7.100384 46 H 2.469763 5.934774 8.094384 5.651522 4.806302 47 H 5.842820 9.923036 11.779179 3.488885 8.902552 48 H 4.861652 7.895972 10.097151 3.487790 7.224967 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840829 4.494068 17 C 3.548590 3.660850 1.395490 3.583351 4.888748 18 C 3.670975 4.425058 5.880442 4.269868 2.216360 19 C 4.441305 4.372698 2.449608 4.854234 5.829411 20 C 4.723099 4.816307 2.436797 4.643024 6.144931 21 C 4.797914 2.527942 3.431166 6.002951 5.393955 22 C 3.914108 4.506131 6.162233 4.777047 2.434727 23 C 5.056848 5.074200 2.788950 5.161954 6.512715 24 C 4.940059 5.572663 7.019697 5.312335 3.585328 25 C 5.598241 3.473855 4.010417 6.515956 6.180185 26 C 6.159291 6.718059 8.317126 6.569309 4.720262 27 C 5.225245 5.824714 7.024817 5.364662 4.127747 28 C 7.354410 7.857629 9.422489 7.643546 5.971440 29 C 6.588627 7.106437 8.299053 6.631695 5.513392 30 C 7.537523 8.025865 9.413645 7.669403 6.301427 31 C 8.921441 9.363838 10.722228 8.981407 7.721564 32 H 1.095001 2.806553 2.643471 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642437 34 H 2.721663 1.089878 2.897595 4.203661 3.033423 35 H 2.160560 4.172269 3.510024 1.090488 2.737889 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449987 2.685905 3.766345 3.750255 39 H 3.735104 3.917188 2.133568 3.577501 4.908419 40 H 5.159418 5.044436 3.426072 5.645907 6.479877 41 H 5.604077 5.735668 3.423559 5.339435 6.999093 42 H 4.942016 2.860816 3.752142 6.229889 5.528750 43 H 4.948869 5.363841 7.158917 5.825764 3.494291 44 H 6.457710 4.456949 4.797639 7.243135 7.037785 45 H 6.334170 6.888152 8.583647 6.863395 4.839149 46 H 4.580898 5.215679 6.173650 4.623065 3.727994 47 H 8.291596 8.765650 10.410308 8.612323 6.866429 48 H 7.060375 7.543591 8.550333 6.972300 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767527 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402155 4.185289 6.869995 4.129251 4.805072 22 C 6.652196 7.247101 1.368375 8.007813 8.521450 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910925 7.745814 1.475049 9.258181 9.116978 25 C 4.534319 4.153486 7.384579 5.130857 4.785852 26 C 9.125830 9.106617 2.508051 10.487310 10.473693 27 C 8.099327 7.516244 2.484396 9.395455 8.888562 28 C 10.321825 10.101027 3.778910 11.674712 11.479462 29 C 9.422821 8.687781 3.763815 10.700593 10.047395 30 C 10.454174 9.913476 4.266662 11.770943 11.286169 31 C 11.808174 11.139183 5.704587 13.109490 12.500500 32 H 2.765965 3.846651 4.315005 3.985918 4.811557 33 H 4.123121 4.471000 3.659854 5.449164 5.722601 34 H 2.942018 4.210121 4.680893 4.229875 5.209928 35 H 4.551444 3.774431 4.071500 5.567597 4.933470 36 H 3.381182 2.958796 5.335361 4.156250 3.803238 37 H 4.574382 4.589656 4.290034 5.532067 5.540546 38 H 3.962681 2.851452 4.917948 5.012593 4.165489 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335577 4.693691 7.095119 3.997578 5.204932 43 H 7.567751 8.282181 2.213694 8.914861 9.544956 44 H 5.408567 4.672782 8.125193 5.877517 5.188411 45 H 9.249256 9.498270 2.735439 10.614099 10.840234 46 H 7.330658 6.551163 2.673434 8.581857 7.912478 47 H 11.257842 11.134428 4.655182 12.619672 12.511553 48 H 9.762014 8.771669 4.633879 10.984097 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837807 0.000000 23 C 4.756553 8.826139 0.000000 24 C 7.934572 2.536670 9.768390 0.000000 25 C 2.091530 7.702325 5.217800 8.162968 0.000000 26 C 9.018386 3.022555 11.072186 1.401369 9.328375 27 C 8.100333 3.766768 9.714152 1.400860 7.980647 28 C 10.094718 4.404357 12.174966 2.421965 10.202545 29 C 9.281141 4.948095 10.948985 2.422034 8.982085 30 C 10.212519 5.203012 12.118535 2.791752 10.044372 31 C 11.474869 6.616760 13.395558 4.229694 11.163333 32 H 4.769750 4.230483 4.838651 5.697222 5.924842 33 H 3.245722 3.817278 6.102042 4.692556 3.888682 34 H 2.642745 4.444866 5.188088 5.972093 4.134697 35 H 6.321336 4.870031 5.694107 4.863487 6.510869 36 H 5.984516 5.798459 4.302509 6.375353 6.461749 37 H 6.875138 4.677807 5.930649 5.330809 7.535792 38 H 3.770864 5.622284 5.056986 5.623108 3.250999 39 H 4.680497 7.217179 3.372257 7.354249 4.238030 40 H 4.581416 8.524506 2.163060 9.986853 5.829522 41 H 5.641846 9.388825 2.141541 9.781189 5.300074 42 H 1.081185 6.861985 4.882248 8.273778 3.152447 43 H 7.557571 1.079923 9.796758 2.941686 8.488367 44 H 3.135873 8.551672 5.751256 8.775024 1.080506 45 H 9.162947 2.726927 11.317272 2.161999 9.694844 46 H 7.454998 4.031113 8.803348 2.146696 7.218944 47 H 10.969154 5.068154 13.169608 3.406309 11.139295 48 H 9.610337 5.890345 11.100754 3.406712 9.086286 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805511 6.152548 8.075690 7.531566 8.391764 33 H 5.792703 4.971711 6.892149 6.216025 7.073055 34 H 7.002939 6.439718 8.235326 7.760992 8.568241 35 H 6.183883 4.662455 7.124320 5.845810 6.978316 36 H 7.651098 6.349417 8.708751 7.584960 8.678822 37 H 6.461467 5.534604 7.555092 6.775347 7.690708 38 H 6.962004 5.267267 7.824801 6.357221 7.560732 39 H 8.745049 6.945561 9.631530 8.025168 9.310938 40 H 11.157770 10.230839 12.393538 11.562811 12.578044 41 H 11.162445 9.422360 12.094511 10.502151 11.793638 42 H 9.287835 8.600893 10.443783 9.836391 10.691892 43 H 2.916086 4.304255 4.246765 5.302427 5.276893 44 H 9.947145 8.448712 10.720500 9.341198 10.442397 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398685 3.329163 0.000000 34 H 9.946933 2.562137 1.782539 0.000000 35 H 8.226898 3.061650 4.269611 4.699688 0.000000 36 H 9.963393 2.502391 4.747985 4.521842 1.777479 37 H 9.003308 2.488095 4.909167 4.831489 1.774752 38 H 8.741209 4.038719 2.568014 3.507107 3.450682 39 H 10.467928 4.301064 4.513785 4.670728 3.444615 40 H 13.943084 4.520722 6.127512 4.696260 6.453728 41 H 12.943851 5.785759 6.577197 6.217356 5.484674 42 H 12.000938 4.678423 3.636456 2.534656 6.707179 43 H 6.618958 5.166569 4.632174 5.206706 5.932628 44 H 11.473249 6.864984 4.778305 5.186492 7.124820 45 H 4.587349 6.825809 5.997152 7.006934 6.639320 46 H 4.600700 5.592617 4.468178 5.939864 3.822048 47 H 2.674358 8.951056 7.786829 9.075382 8.139050 48 H 2.673183 8.067994 6.701709 8.300888 6.074182 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801232 0.000000 39 H 3.095575 4.632691 2.389880 0.000000 40 H 4.975485 6.200919 5.988355 4.955792 0.000000 41 H 4.460492 6.230152 4.724755 2.501792 4.297665 42 H 6.205217 6.991479 4.582162 5.346223 4.212517 43 H 6.842710 5.654941 6.600612 8.272137 9.365420 44 H 7.148531 8.296895 3.768047 4.598895 6.604836 45 H 7.950846 6.661208 7.482057 9.248862 11.196744 46 H 5.533321 4.945266 4.346012 5.923680 9.468866 47 H 9.689036 8.460624 8.859055 10.691131 13.301381 48 H 7.840438 7.199063 6.449744 8.003794 11.902865 41 42 43 44 45 41 H 0.000000 42 H 6.127864 0.000000 43 H 10.431205 7.513233 0.000000 44 H 5.502913 4.168881 9.341025 0.000000 45 H 11.600605 9.310644 2.267041 10.392918 0.000000 46 H 8.400485 8.022891 4.774083 7.655394 4.295411 47 H 13.147644 11.271433 4.702728 11.667748 2.461252 48 H 10.446530 10.256084 6.322305 9.330904 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611002567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3386 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3032. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1623 869. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 2 cycles NFock= 2 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 0.000000826 -0.000003149 -0.000001955 2 9 0.000000466 -0.000002372 -0.000000149 3 9 -0.000000338 0.000001226 0.000000608 4 8 -0.000000350 0.000001425 0.000000673 5 7 -0.000000045 -0.000001133 0.000003215 6 7 0.000000207 -0.000000156 -0.000001631 7 7 -0.000000313 0.000000116 0.000003863 8 7 -0.000000009 -0.000001256 0.000005373 9 7 -0.000000515 0.000002703 -0.000001079 10 6 -0.000000063 -0.000000014 0.000000268 11 6 0.000000111 -0.000000455 -0.000001602 12 6 0.000000191 -0.000001397 0.000001474 13 6 -0.000000186 0.000000335 0.000000357 14 6 -0.000000063 0.000001014 -0.000002761 15 6 0.000000282 -0.000001049 -0.000001615 16 6 0.000000272 -0.000000890 0.000000045 17 6 -0.000000339 0.000001916 0.000000795 18 6 0.000000316 -0.000001165 -0.000001603 19 6 0.000000153 -0.000000602 0.000000300 20 6 -0.000000460 0.000002252 0.000000705 21 6 0.000000280 -0.000002004 0.000003906 22 6 0.000000669 -0.000002764 -0.000001926 23 6 -0.000000264 0.000001028 0.000000583 24 6 0.000000199 -0.000000295 -0.000001607 25 6 -0.000000424 0.000000191 0.000005252 26 6 0.000000306 -0.000001173 -0.000002008 27 6 -0.000000230 0.000001345 -0.000001005 28 6 0.000000185 -0.000000444 -0.000001709 29 6 -0.000000521 0.000002164 -0.000001004 30 6 -0.000000296 0.000001247 -0.000001288 31 6 -0.000000087 0.000002198 -0.000001348 32 1 0.000000431 -0.000001423 -0.000001944 33 1 0.000000192 -0.000001403 0.000001595 34 1 0.000000477 -0.000002588 0.000001024 35 1 -0.000000256 0.000002013 -0.000002395 36 1 -0.000000126 0.000001478 -0.000002693 37 1 0.000000118 0.000000661 -0.000004019 38 1 -0.000000418 0.000001530 0.000001867 39 1 -0.000000659 0.000002882 0.000000816 40 1 0.000000310 -0.000001597 0.000000067 41 1 -0.000000787 0.000003463 0.000000975 42 1 0.000000452 -0.000003105 0.000003420 43 1 0.000000867 -0.000003741 -0.000002097 44 1 -0.000000599 0.000001018 0.000006202 45 1 0.000000645 -0.000002407 -0.000002463 46 1 -0.000000347 0.000001987 -0.000000739 47 1 0.000000371 -0.000001018 -0.000002215 48 1 -0.000000631 0.000003409 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000078 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= -9.09D-12 DEPred=-2.34D-12 R= 3.88D+00 Trust test= 3.88D+00 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.37898379D-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: 0.22805 0.77195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 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3.13973 D116 -0.00015 -0.00000 -0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 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 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.173511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550556 2.613065 2 9 0 -3.555511 -0.924504 1.740367 3 9 0 -6.938731 -0.986768 -1.491349 4 8 0 -0.783482 0.306953 -1.221735 5 7 0 -2.203953 2.004663 0.784575 6 7 0 1.569246 -1.036889 0.238648 7 7 0 -1.994803 2.742644 -0.325198 8 7 0 -3.829936 3.466252 0.764831 9 7 0 8.696942 0.780148 -1.731250 10 6 0 -1.506685 -0.179435 -0.116627 11 6 0 -0.867544 -1.537783 0.291033 12 6 0 -1.387876 0.834094 1.047032 13 6 0 -2.976267 -0.397493 -0.489795 14 6 0 -0.783491 -2.491095 -0.903685 15 6 0 0.498767 -1.349434 0.899625 16 6 0 -3.934638 -0.764448 0.453125 17 6 0 -3.420277 -0.237459 -1.803049 18 6 0 2.669163 -0.932602 1.066607 19 6 0 -5.270054 -0.968574 0.152844 20 6 0 -4.752028 -0.433260 -2.158140 21 6 0 -3.306812 2.438545 1.412978 22 6 0 2.416283 -1.173647 2.389634 23 6 0 -5.651805 -0.795550 -1.168976 24 6 0 3.973956 -0.574160 0.479407 25 6 0 -2.993660 3.608029 -0.292525 26 6 0 5.158124 -0.666333 1.223106 27 6 0 4.034367 -0.132111 -0.848506 28 6 0 6.375394 -0.316867 0.660551 29 6 0 5.247189 0.218364 -1.422443 30 6 0 6.421061 0.127656 -0.666458 31 6 0 7.681731 0.489071 -1.256177 32 1 0 -1.519432 -1.969354 1.057725 33 1 0 -0.343569 1.144354 1.131965 34 1 0 -1.718985 0.407357 1.993656 35 1 0 -0.125213 -2.073239 -1.666070 36 1 0 -1.773565 -2.651003 -1.336587 37 1 0 -0.383513 -3.455318 -0.583073 38 1 0 -1.026601 1.241793 -1.341629 39 1 0 -2.695063 0.039503 -2.559111 40 1 0 -5.980301 -1.249151 0.920322 41 1 0 -5.093589 -0.310043 -3.178671 42 1 0 -3.674886 1.985470 2.323036 43 1 0 3.095587 -1.143313 3.228597 44 1 0 -3.115206 4.364813 -1.054101 45 1 0 5.135375 -1.024783 2.246406 46 1 0 3.117526 -0.064961 -1.422051 47 1 0 7.289584 -0.391394 1.238455 48 1 0 5.290870 0.562632 -2.449608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531216 4.239655 6.295514 0.000000 5 N 4.975499 3.364560 6.045379 2.987513 0.000000 6 N 2.561245 5.341435 8.682227 3.077980 4.877100 7 N 5.885778 4.488913 6.301654 2.864204 1.349057 8 N 7.045045 4.506187 5.880845 4.817520 2.186425 9 N 9.345238 12.848368 15.737020 9.505891 11.254258 10 C 3.802575 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387171 3.818180 12 C 3.569792 2.876112 6.369529 2.406340 1.450895 13 C 4.990128 2.363659 4.129343 2.416669 2.826808 14 C 3.953234 4.138758 6.363594 2.816066 5.007971 15 C 1.744558 4.162281 7.820784 2.981266 4.309048 16 C 5.225258 1.351425 3.585384 3.725968 3.282241 17 C 6.219609 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261037 9.942721 4.323629 5.696870 19 C 6.536646 2.337056 2.342687 4.862691 4.317430 20 C 7.373748 4.107473 2.352159 4.144168 4.593009 21 C 5.820232 3.388086 5.775700 4.225232 1.341433 22 C 1.715279 6.012150 10.129819 5.047045 5.833048 23 C 7.480529 3.588225 1.340398 4.991880 4.852344 24 C 3.981055 7.642358 11.096886 5.128691 6.701494 25 C 7.009117 4.999218 6.173566 4.079880 2.086759 26 C 4.698480 8.732791 12.401808 6.498247 7.843896 27 C 4.972889 8.058312 11.025088 4.852190 6.793334 28 C 6.073749 10.007902 13.503532 7.428436 8.888761 29 C 6.290312 9.423218 12.245559 6.034660 7.973788 30 C 6.755956 10.316581 13.431546 7.228135 8.945363 31 C 8.189653 11.715506 14.696643 8.467242 10.207274 32 H 2.789402 2.388164 6.068942 3.304411 4.041781 33 H 3.266412 3.868707 7.410777 2.536664 2.078904 34 H 3.217468 2.282725 6.429198 3.350221 2.061178 35 H 4.400466 4.968938 6.901809 2.509197 5.191927 36 H 4.818620 3.952692 5.428864 3.121371 5.134178 37 H 3.891820 4.675999 7.063256 3.836998 5.915730 38 H 5.159583 4.537282 6.319982 0.973348 2.547326 39 H 6.418934 4.489454 4.494670 2.348243 3.909384 40 H 6.954115 2.580209 2.608369 5.832392 4.986636 41 H 8.326051 5.190393 2.590282 4.773605 5.423576 42 H 5.677788 2.970135 5.834074 4.872683 2.128585 43 H 2.451420 6.819077 11.090083 6.079137 6.630846 44 H 7.964968 5.998315 6.591657 4.683082 3.127525 45 H 4.424147 8.706183 12.639474 6.988161 8.073427 46 H 4.904787 7.434320 10.098655 3.923813 6.121330 47 H 6.774656 10.869783 14.500042 8.468448 9.801751 48 H 7.116455 9.900803 12.364547 6.202483 8.289255 6 7 8 9 10 6 N 0.000000 7 N 5.225442 0.000000 8 N 7.050271 2.253771 0.000000 9 N 7.614865 10.960921 13.052518 0.000000 10 C 3.212911 2.969901 4.411972 10.375057 0.000000 11 C 2.488290 4.469062 5.834434 10.046981 1.555570 12 C 3.591467 2.427744 3.601604 10.460656 1.547727 13 C 4.647703 3.294059 4.151068 11.797960 1.531821 14 C 2.992492 5.403142 6.895996 10.063026 2.546810 15 C 1.296341 4.946027 6.476625 8.869424 2.534463 16 C 5.514795 4.082700 4.243459 12.911781 2.561604 17 C 5.450042 3.618982 4.525407 12.160085 2.551318 18 C 1.380655 6.098945 7.853615 6.862625 4.405111 19 C 6.840180 4.972819 4.702781 14.201578 3.854647 20 C 6.787302 4.587846 4.959860 13.510344 3.842455 21 C 6.101937 2.198886 1.322851 12.519048 3.526183 22 C 2.315797 6.493484 7.948830 7.761808 4.760197 23 C 7.360926 5.157949 5.022129 14.445952 4.320771 24 C 2.460633 6.875658 8.792447 5.387740 5.527069 25 C 6.532804 1.321996 1.355529 12.113505 4.072704 26 C 3.739855 8.073583 9.903206 4.831538 6.815543 27 C 2.842067 6.699923 8.797632 4.832293 5.589377 28 C 4.878063 8.966187 10.884467 3.509093 7.921494 29 C 4.226363 7.747411 9.885704 3.508812 6.890443 30 C 5.071045 8.819376 10.875558 2.595989 7.952721 31 C 6.474993 9.979010 12.060952 1.158047 9.282913 32 H 3.328710 4.933698 5.913546 10.941318 2.140811 33 H 3.035572 2.721109 4.204849 9.490072 2.159684 34 H 3.997295 3.302533 3.914455 11.068217 2.200611 35 H 2.751938 5.337231 7.093674 9.272351 2.809934 36 H 4.032507 5.492111 6.787152 11.025428 2.769147 37 H 3.215166 6.409172 7.848746 10.085244 3.494352 38 H 3.798433 2.055019 4.152599 9.742290 1.936750 39 H 5.212524 3.575990 4.907050 11.446034 2.725052 40 H 7.583231 5.776672 5.184909 15.052254 4.715167 41 H 7.523280 5.202276 5.604322 13.909072 4.717950 42 H 6.401582 3.226319 2.155170 13.074867 3.916614 43 H 3.358696 7.324083 8.676468 7.724957 5.770658 44 H 7.265925 2.101911 2.150991 12.362653 4.910844 45 H 4.092495 8.464402 10.136136 5.635981 7.100387 46 H 2.469764 5.934782 8.094390 5.651522 4.806304 47 H 5.842819 9.923056 11.779196 3.488884 8.902556 48 H 4.861653 7.895986 10.097164 3.487790 7.224971 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393638 3.840830 4.494069 17 C 3.548587 3.660852 1.395490 3.583347 4.888746 18 C 3.670975 4.425061 5.880443 4.269867 2.216360 19 C 4.441305 4.372698 2.449608 4.854233 5.829411 20 C 4.723096 4.816309 2.436797 4.643019 6.144929 21 C 4.797913 2.527942 3.431168 6.002951 5.393954 22 C 3.914108 4.506133 6.162234 4.777046 2.434727 23 C 5.056846 5.074201 2.788950 5.161951 6.512714 24 C 4.940059 5.572668 7.019699 5.312333 3.585328 25 C 5.598240 3.473855 4.010414 6.515956 6.180186 26 C 6.159291 6.718066 8.317128 6.569306 4.720262 27 C 5.225246 5.824718 7.024820 5.364662 4.127748 28 C 7.354409 7.857636 9.422493 7.643542 5.971440 29 C 6.588628 7.106442 8.299057 6.631694 5.513393 30 C 7.537523 8.025871 9.413648 7.669401 6.301427 31 C 8.921441 9.363845 10.722233 8.981404 7.721565 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189736 2.642440 34 H 2.721663 1.089878 2.897597 4.203660 3.033421 35 H 2.160560 4.172269 3.510022 1.090488 2.737889 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766344 3.750257 39 H 3.735101 3.917191 2.133568 3.577495 4.908417 40 H 5.159418 5.044436 3.426072 5.645907 6.479877 41 H 5.604074 5.735671 3.423559 5.339428 6.999091 42 H 4.942016 2.860816 3.752146 6.229890 5.528749 43 H 4.948869 5.363843 7.158918 5.825763 3.494291 44 H 6.457709 4.456949 4.797635 7.243134 7.037787 45 H 6.334169 6.888159 8.583649 6.863390 4.839148 46 H 4.580900 5.215680 6.173653 4.623068 3.727995 47 H 8.291595 8.765659 10.410311 8.612319 6.866428 48 H 7.060377 7.543595 8.550337 6.972301 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767527 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402153 4.185296 6.869999 4.129251 4.805080 22 C 6.652196 7.247101 1.368375 8.007813 8.521450 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910927 7.745816 1.475049 9.258182 9.116979 25 C 4.534312 4.153488 7.384587 5.130849 4.785854 26 C 9.125833 9.106619 2.508050 10.487312 10.473694 27 C 8.099329 7.516247 2.484396 9.395458 8.888564 28 C 10.321828 10.101030 3.778910 11.674714 11.479464 29 C 9.422824 8.687784 3.763815 10.700596 10.047398 30 C 10.454178 9.913480 4.266662 11.770946 11.286172 31 C 11.808178 11.139187 5.704588 13.109493 12.500504 32 H 2.765965 3.846648 4.315004 3.985917 4.811554 33 H 4.123121 4.471000 3.659859 5.449165 5.722602 34 H 2.942020 4.210125 4.680893 4.229878 5.209932 35 H 4.551444 3.774427 4.071500 5.567596 4.933465 36 H 3.381183 2.958791 5.335360 4.156249 3.803232 37 H 4.574383 4.589651 4.290031 5.532066 5.540541 38 H 3.962679 2.851451 4.917954 5.012591 4.165489 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656491 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335579 4.693700 7.095119 3.997583 5.204943 43 H 7.567751 8.282181 2.213694 8.914861 9.544956 44 H 5.408559 4.672782 8.125203 5.877508 5.188409 45 H 9.249258 9.498271 2.735439 10.614100 10.840234 46 H 7.330660 6.551166 2.673434 8.581859 7.912480 47 H 11.257845 11.134431 4.655182 12.619675 12.511555 48 H 9.762018 8.771673 4.633879 10.984100 10.096363 21 22 23 24 25 21 C 0.000000 22 C 6.837807 0.000000 23 C 4.756558 8.826138 0.000000 24 C 7.934578 2.536670 9.768392 0.000000 25 C 2.091530 7.702330 5.217797 8.162981 0.000000 26 C 9.018396 3.022556 11.072187 1.401369 9.328392 27 C 8.100339 3.766767 9.714154 1.400860 7.980660 28 C 10.094729 4.404357 12.174968 2.421965 10.202565 29 C 9.281150 4.948095 10.948988 2.422034 8.982101 30 C 10.212531 5.203012 12.118537 2.791751 10.044392 31 C 11.474882 6.616760 13.395561 4.229694 11.163356 32 H 4.769749 4.230483 4.838649 5.697222 5.924839 33 H 3.245722 3.817282 6.102043 4.692563 3.888682 34 H 2.642745 4.444864 5.188092 5.972094 4.134696 35 H 6.321337 4.870031 5.694104 4.863487 6.510870 36 H 5.984517 5.798459 4.302505 6.375352 6.461747 37 H 6.875137 4.677806 5.930645 5.330804 7.535792 38 H 3.770867 5.622288 5.056984 5.623116 3.251002 39 H 4.680505 7.217179 3.372257 7.354251 4.238036 40 H 4.581414 8.524506 2.163060 9.986855 5.829513 41 H 5.641856 9.388824 2.141541 9.781190 5.300078 42 H 1.081185 6.861982 4.882256 8.273782 3.152447 43 H 7.557572 1.079923 9.796758 2.941685 8.488373 44 H 3.135873 8.551679 5.751250 8.775039 1.080506 45 H 9.162956 2.726927 11.317272 2.161999 9.694861 46 H 7.455002 4.031112 8.803350 2.146696 7.218953 47 H 10.969166 5.068154 13.169609 3.406309 11.139317 48 H 9.610346 5.890345 11.100757 3.406712 9.086302 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805510 6.152549 8.075688 7.531567 8.391764 33 H 5.792712 4.971715 6.892159 6.216030 7.073063 34 H 7.002941 6.439718 8.235329 7.760994 8.568244 35 H 6.183880 4.662456 7.124318 5.845811 6.978315 36 H 7.651095 6.349418 8.708748 7.584960 8.678820 37 H 6.461459 5.534602 7.555085 6.775344 7.690702 38 H 6.962014 5.267275 7.824812 6.357231 7.560743 39 H 8.745051 6.945564 9.631533 8.025171 9.310942 40 H 11.157772 10.230841 12.393540 11.562814 12.578047 41 H 11.162446 9.422362 12.094513 10.502154 11.793641 42 H 9.287840 8.600896 10.443790 9.836396 10.691899 43 H 2.916087 4.304254 4.246765 5.302427 5.276893 44 H 9.947165 8.448727 10.720524 9.341218 10.442421 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398694 3.329165 0.000000 34 H 9.946937 2.562137 1.782539 0.000000 35 H 8.226896 3.061650 4.269611 4.699687 0.000000 36 H 9.963391 2.502390 4.747985 4.521842 1.777479 37 H 9.003301 2.488096 4.909168 4.831488 1.774751 38 H 8.741221 4.038719 2.568014 3.507108 3.450681 39 H 10.467933 4.301060 4.513786 4.670731 3.444609 40 H 13.943088 4.520722 6.127513 4.696262 6.453728 41 H 12.943855 5.785755 6.577198 6.217361 5.484668 42 H 12.000947 4.678421 3.636455 2.534656 6.707180 43 H 6.618957 5.166569 4.632179 5.206704 5.932629 44 H 11.473276 6.864981 4.778306 5.186492 7.124821 45 H 4.587349 6.825807 5.997162 7.006937 6.639316 46 H 4.600700 5.592618 4.468178 5.939863 3.822052 47 H 2.674358 8.951055 7.786840 9.075387 8.139046 48 H 2.673183 8.067995 6.701713 8.300889 6.074183 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963816 4.801231 0.000000 39 H 3.095569 4.632684 2.389881 0.000000 40 H 4.975485 6.200920 5.988353 4.955792 0.000000 41 H 4.460485 6.230145 4.724754 2.501792 4.297665 42 H 6.205219 6.991479 4.582165 5.346233 4.212520 43 H 6.842710 5.654939 6.600617 8.272137 9.365420 44 H 7.148529 8.296894 3.768049 4.598900 6.604824 45 H 7.950841 6.661199 7.482066 9.248863 11.196745 46 H 5.533325 4.945268 4.346017 5.923682 9.468869 47 H 9.689031 8.460615 8.859067 10.691134 13.301383 48 H 7.840440 7.199062 6.449753 8.003798 11.902868 41 42 43 44 45 41 H 0.000000 42 H 6.127877 0.000000 43 H 10.431205 7.513230 0.000000 44 H 5.502915 4.168881 9.341033 0.000000 45 H 11.600604 9.310649 2.267043 10.392938 0.000000 46 H 8.400487 8.022893 4.774082 7.655405 4.295411 47 H 13.147645 11.271441 4.702728 11.667774 2.461252 48 H 10.446534 10.256090 6.322304 9.330923 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617384 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6608715658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2473 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000000704 -0.000003175 -0.000002003 2 9 0.000000498 -0.000002427 -0.000000129 3 9 -0.000000261 0.000001291 0.000000641 4 8 -0.000000341 0.000001382 0.000000653 5 7 0.000000156 -0.000001194 0.000002992 6 7 0.000000127 -0.000000218 -0.000001477 7 7 -0.000000318 0.000000250 0.000003969 8 7 -0.000000077 -0.000001132 0.000005195 9 7 -0.000000451 0.000002787 -0.000001133 10 6 0.000000074 0.000000023 0.000000330 11 6 0.000000201 -0.000000418 -0.000001501 12 6 0.000000195 -0.000001388 0.000001458 13 6 -0.000000040 0.000000363 0.000000369 14 6 -0.000000033 0.000000990 -0.000002755 15 6 0.000000349 -0.000001062 -0.000001706 16 6 0.000000123 -0.000000913 0.000000260 17 6 -0.000000532 0.000001933 0.000000527 18 6 0.000000330 -0.000001103 -0.000001764 19 6 0.000000056 -0.000000610 0.000000171 20 6 -0.000000533 0.000002251 0.000000810 21 6 0.000000124 -0.000002015 0.000003924 22 6 0.000000719 -0.000002768 -0.000001943 23 6 -0.000000200 0.000000997 0.000000509 24 6 0.000000116 -0.000000321 -0.000001599 25 6 -0.000000342 0.000000053 0.000005346 26 6 0.000000371 -0.000001123 -0.000002003 27 6 -0.000000208 0.000001303 -0.000001044 28 6 0.000000213 -0.000000308 -0.000001952 29 6 -0.000000280 0.000002102 -0.000000876 30 6 -0.000000099 0.000001304 -0.000001370 31 6 -0.000000552 0.000002009 -0.000001109 32 1 0.000000400 -0.000001426 -0.000001931 33 1 0.000000174 -0.000001441 0.000001595 34 1 0.000000455 -0.000002604 0.000001036 35 1 -0.000000253 0.000002014 -0.000002400 36 1 -0.000000147 0.000001469 -0.000002703 37 1 0.000000112 0.000000671 -0.000004022 38 1 -0.000000434 0.000001567 0.000001885 39 1 -0.000000618 0.000002909 0.000000836 40 1 0.000000335 -0.000001597 0.000000077 41 1 -0.000000760 0.000003484 0.000001019 42 1 0.000000390 -0.000003167 0.000003511 43 1 0.000000909 -0.000003720 -0.000002042 44 1 -0.000000587 0.000001022 0.000006229 45 1 0.000000632 -0.000002381 -0.000002416 46 1 -0.000000350 0.000001951 -0.000000749 47 1 0.000000317 -0.000000982 -0.000002195 48 1 -0.000000664 0.000003372 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000031 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 2.77D-11 DEPred=-9.17D-12 R=-3.02D+00 Trust test=-3.02D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.01887883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.94063 0.05937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 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0.00000 -0.00000 -0.00000 -0.00406 D25 3.13231 -0.00000 -0.00000 0.00000 0.00000 3.13231 D26 0.01601 0.00000 -0.00000 -0.00000 -0.00000 0.01601 D27 -3.13318 -0.00000 -0.00000 -0.00000 -0.00000 -3.13318 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 -0.92888 -0.00000 0.00000 0.00000 0.00000 -0.92888 D31 1.22447 -0.00000 -0.00000 -0.00000 -0.00000 1.22447 D32 -3.00921 -0.00000 -0.00000 0.00000 0.00000 -3.00921 D33 -2.99496 -0.00000 -0.00000 -0.00000 -0.00000 -2.99496 D34 -0.84162 -0.00000 -0.00000 -0.00000 -0.00000 -0.84162 D35 1.20789 -0.00000 -0.00000 -0.00000 -0.00000 1.20789 D36 1.16506 0.00000 0.00000 0.00000 0.00000 1.16506 D37 -2.96478 -0.00000 0.00000 0.00000 0.00000 -2.96478 D38 -0.91527 0.00000 0.00000 0.00000 0.00000 -0.91527 D39 1.29053 -0.00000 -0.00000 -0.00000 -0.00000 1.29053 D40 -0.78989 -0.00000 -0.00000 -0.00000 -0.00000 -0.78989 D41 -2.90117 -0.00000 -0.00000 -0.00000 -0.00000 -2.90117 D42 -2.94490 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0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.605781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550564 2.613066 2 9 0 -3.555510 -0.924512 1.740368 3 9 0 -6.938734 -0.986759 -1.491345 4 8 0 -0.783481 0.306945 -1.221735 5 7 0 -2.203946 2.004661 0.784570 6 7 0 1.569244 -1.036894 0.238649 7 7 0 -1.994789 2.742642 -0.325202 8 7 0 -3.829922 3.466259 0.764821 9 7 0 8.696933 0.780167 -1.731249 10 6 0 -1.506684 -0.179441 -0.116626 11 6 0 -0.867546 -1.537789 0.291035 12 6 0 -1.387875 0.834089 1.047031 13 6 0 -2.976268 -0.397496 -0.489794 14 6 0 -0.783493 -2.491102 -0.903682 15 6 0 0.498766 -1.349440 0.899626 16 6 0 -3.934639 -0.764452 0.453126 17 6 0 -3.420278 -0.237456 -1.803047 18 6 0 2.669162 -0.932606 1.066607 19 6 0 -5.270055 -0.968574 0.152846 20 6 0 -4.752030 -0.433254 -2.158137 21 6 0 -3.306806 2.438548 1.412969 22 6 0 2.416283 -1.173653 2.389634 23 6 0 -5.651808 -0.795545 -1.168973 24 6 0 3.973954 -0.574160 0.479408 25 6 0 -2.993642 3.608031 -0.292532 26 6 0 5.158122 -0.666332 1.223106 27 6 0 4.034362 -0.132109 -0.848505 28 6 0 6.375391 -0.316861 0.660550 29 6 0 5.247183 0.218371 -1.422441 30 6 0 6.421056 0.127665 -0.666458 31 6 0 7.681724 0.489085 -1.256176 32 1 0 -1.519434 -1.969358 1.057728 33 1 0 -0.343567 1.144345 1.131967 34 1 0 -1.718989 0.407355 1.993654 35 1 0 -0.125214 -2.073249 -1.666067 36 1 0 -1.773567 -2.651009 -1.336584 37 1 0 -0.383517 -3.455326 -0.583069 38 1 0 -1.026596 1.241786 -1.341629 39 1 0 -2.695065 0.039506 -2.559109 40 1 0 -5.980302 -1.249152 0.920324 41 1 0 -5.093592 -0.310032 -3.178667 42 1 0 -3.674886 1.985475 2.323026 43 1 0 3.095587 -1.143318 3.228597 44 1 0 -3.115181 4.364816 -1.054108 45 1 0 5.135375 -1.024784 2.246405 46 1 0 3.117521 -0.064960 -1.422049 47 1 0 7.289581 -0.391387 1.238454 48 1 0 5.290862 0.562642 -2.449605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531217 4.239656 6.295513 0.000000 5 N 4.975502 3.364570 6.045378 2.987511 0.000000 6 N 2.561245 5.341432 8.682228 3.077977 4.877095 7 N 5.885778 4.488925 6.301659 2.864203 1.349057 8 N 7.045050 4.506202 5.880846 4.817517 2.186425 9 N 9.345238 12.848363 15.737016 9.505883 11.254240 10 C 3.802576 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351365 2.387171 3.818180 12 C 3.569794 2.876115 6.369527 2.406341 1.450895 13 C 4.990129 2.363660 4.129343 2.416669 2.826808 14 C 3.953233 4.138754 6.363598 2.816066 5.007971 15 C 1.744557 4.162279 7.820785 2.981266 4.309047 16 C 5.225259 1.351425 3.585384 3.725969 3.282246 17 C 6.219611 3.611942 3.610837 2.754450 3.633500 18 C 2.535012 6.261035 9.942721 4.323626 5.696864 19 C 6.536647 2.337056 2.342687 4.862691 4.317433 20 C 7.373751 4.107473 2.352159 4.144167 4.593005 21 C 5.820238 3.388099 5.775696 4.225230 1.341433 22 C 1.715280 6.012149 10.129821 5.047044 5.833046 23 C 7.480531 3.588225 1.340398 4.991880 4.852343 24 C 3.981055 7.642355 11.096885 5.128686 6.701485 25 C 7.009119 4.999232 6.173573 4.079877 2.086759 26 C 4.698480 8.732789 12.401808 6.498243 7.843887 27 C 4.972889 8.058308 11.025085 4.852184 6.793321 28 C 6.073749 10.007899 13.503530 7.428431 8.888750 29 C 6.290311 9.423213 12.245556 6.034653 7.973773 30 C 6.755956 10.316577 13.431544 7.228128 8.945349 31 C 8.189652 11.715501 14.696640 8.467235 10.207257 32 H 2.789401 2.388160 6.068945 3.304412 4.041783 33 H 3.266411 3.868708 7.410776 2.536667 2.078904 34 H 3.217475 2.282725 6.429192 3.350222 2.061178 35 H 4.400464 4.968936 6.901814 2.509197 5.191926 36 H 4.818619 3.952688 5.428869 3.121370 5.134178 37 H 3.891818 4.675994 7.063261 3.836997 5.915730 38 H 5.159583 4.537285 6.319984 0.973348 2.547323 39 H 6.418937 4.489454 4.494670 2.348243 3.909376 40 H 6.954116 2.580209 2.608369 5.832392 4.986641 41 H 8.326054 5.190393 2.590282 4.773604 5.423570 42 H 5.677797 2.970145 5.834064 4.872680 2.128586 43 H 2.451420 6.819076 11.090084 6.079136 6.630844 44 H 7.964968 5.998331 6.591668 4.683080 3.127525 45 H 4.424147 8.706182 12.639474 6.988158 8.073421 46 H 4.904787 7.434316 10.098652 3.923806 6.121316 47 H 6.774656 10.869781 14.500042 8.468443 9.801740 48 H 7.116455 9.900798 12.364543 6.202475 8.289238 6 7 8 9 10 6 N 0.000000 7 N 5.225433 0.000000 8 N 7.050265 2.253771 0.000000 9 N 7.614865 10.960894 13.052493 0.000000 10 C 3.212909 2.969902 4.411973 10.375050 0.000000 11 C 2.488290 4.469062 5.834436 10.046981 1.555570 12 C 3.591465 2.427744 3.601604 10.460646 1.547727 13 C 4.647702 3.294064 4.151070 11.797954 1.531821 14 C 2.992493 5.403143 6.895997 10.063029 2.546810 15 C 1.296341 4.946024 6.476625 8.869424 2.534462 16 C 5.514794 4.082709 4.243469 12.911776 2.561604 17 C 5.450042 3.618982 4.525402 12.160080 2.551318 18 C 1.380655 6.098935 7.853609 6.862625 4.405109 19 C 6.840179 4.972828 4.702790 14.201573 3.854647 20 C 6.787303 4.587848 4.959855 13.510339 3.842455 21 C 6.101934 2.198886 1.322852 12.519029 3.526183 22 C 2.315797 6.493478 7.948829 7.761808 4.760196 23 C 7.360926 5.157955 5.022130 14.445947 4.320771 24 C 2.460633 6.875643 8.792436 5.387740 5.527066 25 C 6.532796 1.321996 1.355529 12.113475 4.072706 26 C 3.739855 8.073568 9.903195 4.831538 6.815540 27 C 2.842067 6.699903 8.797616 4.832293 5.589373 28 C 4.878063 8.966168 10.884451 3.509093 7.921490 29 C 4.226363 7.747389 9.885683 3.508811 6.890438 30 C 5.071045 8.819354 10.875538 2.595989 7.952716 31 C 6.474993 9.978985 12.060929 1.158047 9.282907 32 H 3.328710 4.933701 5.913551 10.941318 2.140812 33 H 3.035567 2.721108 4.204849 9.490062 2.159684 34 H 3.997296 3.302533 3.914456 11.068212 2.200610 35 H 2.751938 5.337230 7.093674 9.272353 2.809935 36 H 4.032507 5.492113 6.787154 11.025431 2.769147 37 H 3.215169 6.409173 7.848748 10.085252 3.494352 38 H 3.798427 2.055016 4.152595 9.742275 1.936751 39 H 5.212525 3.575985 4.907040 11.446028 2.725052 40 H 7.583230 5.776683 5.184921 15.052249 4.715167 41 H 7.523282 5.202275 5.604313 13.909068 4.717950 42 H 6.401581 3.226319 2.155171 13.074854 3.916613 43 H 3.358696 7.324077 8.676467 7.724957 5.770657 44 H 7.265916 2.101911 2.150991 12.362616 4.910845 45 H 4.092495 8.464390 10.136128 5.635981 7.100385 46 H 2.469764 5.934763 8.094372 5.651521 4.806299 47 H 5.842819 9.923038 11.779181 3.488885 8.902553 48 H 4.861653 7.895961 10.097140 3.487789 7.224965 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840829 4.494068 17 C 3.548590 3.660850 1.395490 3.583352 4.888748 18 C 3.670975 4.425059 5.880442 4.269868 2.216360 19 C 4.441305 4.372698 2.449608 4.854233 5.829411 20 C 4.723099 4.816306 2.436798 4.643025 6.144931 21 C 4.797915 2.527942 3.431167 6.002952 5.393955 22 C 3.914108 4.506133 6.162234 4.777046 2.434727 23 C 5.056848 5.074199 2.788950 5.161955 6.512715 24 C 4.940059 5.572663 7.019697 5.312335 3.585328 25 C 5.598241 3.473855 4.010420 6.515957 6.180184 26 C 6.159291 6.718061 8.317126 6.569308 4.720262 27 C 5.225246 5.824711 7.024816 5.364665 4.127747 28 C 7.354410 7.857630 9.422490 7.643544 5.971440 29 C 6.588627 7.106434 8.299052 6.631697 5.513392 30 C 7.537523 8.025864 9.413644 7.669404 6.301427 31 C 8.921441 9.363836 10.722228 8.981407 7.721564 32 H 1.095001 2.806553 2.643471 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642437 34 H 2.721664 1.089878 2.897594 4.203661 3.033424 35 H 2.160560 4.172269 3.510024 1.090488 2.737888 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449987 2.685906 3.766345 3.750254 39 H 3.735105 3.917187 2.133568 3.577502 4.908419 40 H 5.159418 5.044436 3.426072 5.645906 6.479877 41 H 5.604078 5.735667 3.423559 5.339436 6.999094 42 H 4.942017 2.860816 3.752143 6.229891 5.528752 43 H 4.948869 5.363843 7.158918 5.825764 3.494291 44 H 6.457710 4.456949 4.797642 7.243135 7.037784 45 H 6.334169 6.888156 8.583648 6.863391 4.839148 46 H 4.580899 5.215672 6.173648 4.623070 3.727995 47 H 8.291595 8.765653 10.410308 8.612321 6.866428 48 H 7.060376 7.543586 8.550331 6.972304 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767527 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402158 4.185289 6.869995 4.129254 4.805073 22 C 6.652196 7.247102 1.368375 8.007813 8.521451 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910925 7.745814 1.475049 9.258181 9.116979 25 C 4.534323 4.153487 7.384578 5.130861 4.785854 26 C 9.125831 9.106618 2.508051 10.487311 10.473693 27 C 8.099326 7.516244 2.484396 9.395454 8.888561 28 C 10.321825 10.101027 3.778910 11.674712 11.479462 29 C 9.422820 8.687780 3.763815 10.700592 10.047394 30 C 10.454174 9.913476 4.266662 11.770942 11.286169 31 C 11.808173 11.139183 5.704587 13.109489 12.500500 32 H 2.765964 3.846652 4.315005 3.985918 4.811557 33 H 4.123121 4.471000 3.659854 5.449164 5.722601 34 H 2.942017 4.210120 4.680895 4.229873 5.209927 35 H 4.551444 3.774433 4.071500 5.567597 4.933472 36 H 3.381182 2.958797 5.335361 4.156250 3.803239 37 H 4.574381 4.589657 4.290034 5.532066 5.540547 38 H 3.962682 2.851452 4.917947 5.012593 4.165490 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335580 4.693691 7.095119 3.997581 5.204932 43 H 7.567751 8.282182 2.213694 8.914861 9.544957 44 H 5.408572 4.672784 8.125191 5.877523 5.188413 45 H 9.249257 9.498271 2.735439 10.614100 10.840234 46 H 7.330656 6.551162 2.673434 8.581855 7.912477 47 H 11.257842 11.134429 4.655182 12.619673 12.511554 48 H 9.762013 8.771668 4.633879 10.984095 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837808 0.000000 23 C 4.756555 8.826139 0.000000 24 C 7.934571 2.536670 9.768390 0.000000 25 C 2.091530 7.702325 5.217804 8.162966 0.000000 26 C 9.018389 3.022556 11.072186 1.401369 9.328376 27 C 8.100327 3.766767 9.714151 1.400860 7.980639 28 C 10.094719 4.404357 12.174966 2.421965 10.202545 29 C 9.281135 4.948095 10.948985 2.422034 8.982076 30 C 10.212517 5.203012 12.118534 2.791751 10.044367 31 C 11.474866 6.616759 13.395557 4.229693 11.163328 32 H 4.769752 4.230483 4.838651 5.697222 5.924843 33 H 3.245722 3.817278 6.102042 4.692556 3.888682 34 H 2.642745 4.444869 5.188086 5.972094 4.134697 35 H 6.321337 4.870030 5.694108 4.863487 6.510869 36 H 5.984518 5.798459 4.302509 6.375353 6.461750 37 H 6.875139 4.677807 5.930649 5.330809 7.535793 38 H 3.770863 5.622285 5.056986 5.623107 3.250999 39 H 4.680495 7.217180 3.372257 7.354249 4.238030 40 H 4.581420 8.524507 2.163060 9.986853 5.829527 41 H 5.641846 9.388825 2.141541 9.781190 5.300075 42 H 1.081185 6.861987 4.882248 8.273778 3.152447 43 H 7.557573 1.079923 9.796759 2.941685 8.488367 44 H 3.135873 8.551671 5.751260 8.775020 1.080506 45 H 9.162952 2.726928 11.317272 2.161999 9.694848 46 H 7.454988 4.031112 8.803347 2.146696 7.218932 47 H 10.969157 5.068154 13.169608 3.406309 11.139297 48 H 9.610328 5.890345 11.100753 3.406712 9.086274 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805511 6.152549 8.075689 7.531567 8.391764 33 H 5.792706 4.971707 6.892151 6.216021 7.073054 34 H 7.002942 6.439716 8.235329 7.760990 8.568241 35 H 6.183880 4.662458 7.124319 5.845813 6.978316 36 H 7.651096 6.349419 8.708749 7.584962 8.678822 37 H 6.461464 5.534608 7.555091 6.775351 7.690709 38 H 6.962005 5.267263 7.824801 6.357217 7.560731 39 H 8.745050 6.945561 9.631530 8.025167 9.310938 40 H 11.157771 10.230838 12.393538 11.562811 12.578044 41 H 11.162446 9.422360 12.094512 10.502151 11.793638 42 H 9.287838 8.600888 10.443784 9.836386 10.691890 43 H 2.916087 4.304254 4.246765 5.302426 5.276893 44 H 9.947145 8.448702 10.720499 9.341188 10.442391 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398684 3.329163 0.000000 34 H 9.946934 2.562137 1.782539 0.000000 35 H 8.226898 3.061650 4.269611 4.699688 0.000000 36 H 9.963393 2.502391 4.747985 4.521842 1.777480 37 H 9.003309 2.488095 4.909167 4.831489 1.774752 38 H 8.741207 4.038719 2.568015 3.507107 3.450682 39 H 10.467928 4.301064 4.513785 4.670727 3.444617 40 H 13.943084 4.520721 6.127512 4.696258 6.453728 41 H 12.943851 5.785760 6.577197 6.217355 5.484676 42 H 12.000936 4.678425 3.636455 2.534656 6.707180 43 H 6.618957 5.166569 4.632175 5.206708 5.932628 44 H 11.473242 6.864985 4.778305 5.186492 7.124820 45 H 4.587349 6.825808 5.997157 7.006939 6.639316 46 H 4.600700 5.592618 4.468170 5.939860 3.822054 47 H 2.674358 8.951055 7.786832 9.075387 8.139047 48 H 2.673183 8.067995 6.701704 8.300884 6.074186 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801232 0.000000 39 H 3.095576 4.632692 2.389879 0.000000 40 H 4.975485 6.200918 5.988356 4.955792 0.000000 41 H 4.460494 6.230153 4.724755 2.501792 4.297665 42 H 6.205219 6.991481 4.582162 5.346222 4.212521 43 H 6.842710 5.654940 6.600613 8.272138 9.365420 44 H 7.148532 8.296896 3.768046 4.598895 6.604842 45 H 7.950843 6.661203 7.482059 9.248863 11.196745 46 H 5.533326 4.945274 4.346004 5.923679 9.468865 47 H 9.689033 8.460621 8.859056 10.691132 13.301382 48 H 7.840442 7.199070 6.449739 8.003793 11.902864 41 42 43 44 45 41 H 0.000000 42 H 6.127863 0.000000 43 H 10.431206 7.513235 0.000000 44 H 5.502915 4.168881 9.341025 0.000000 45 H 11.600605 9.310651 2.267043 10.392922 0.000000 46 H 8.400485 8.022883 4.774081 7.655381 4.295411 47 H 13.147644 11.271437 4.702728 11.667749 2.461252 48 H 10.446530 10.256076 6.322303 9.330890 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609988277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 980. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2823 2483. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000730 -0.000003125 -0.000001943 2 9 0.000000502 -0.000002388 -0.000000141 3 9 -0.000000258 0.000001246 0.000000633 4 8 -0.000000341 0.000001433 0.000000701 5 7 0.000000248 -0.000001097 0.000002943 6 7 0.000000075 -0.000000209 -0.000001504 7 7 -0.000000394 0.000000259 0.000004077 8 7 -0.000000130 -0.000001121 0.000005224 9 7 -0.000000455 0.000002701 -0.000001107 10 6 -0.000000002 0.000000023 0.000000298 11 6 0.000000240 -0.000000485 -0.000001544 12 6 0.000000166 -0.000001398 0.000001514 13 6 -0.000000015 0.000000375 0.000000368 14 6 -0.000000046 0.000001042 -0.000002735 15 6 0.000000378 -0.000001060 -0.000001727 16 6 0.000000123 -0.000000896 0.000000198 17 6 -0.000000482 0.000001933 0.000000607 18 6 0.000000329 -0.000001133 -0.000001771 19 6 0.000000098 -0.000000600 0.000000212 20 6 -0.000000513 0.000002230 0.000000795 21 6 0.000000163 -0.000002054 0.000003979 22 6 0.000000700 -0.000002752 -0.000001937 23 6 -0.000000242 0.000000997 0.000000514 24 6 0.000000130 -0.000000288 -0.000001567 25 6 -0.000000312 -0.000000030 0.000005216 26 6 0.000000351 -0.000001121 -0.000001980 27 6 -0.000000215 0.000001323 -0.000001044 28 6 0.000000224 -0.000000332 -0.000001919 29 6 -0.000000362 0.000002111 -0.000000943 30 6 -0.000000149 0.000001261 -0.000001309 31 6 -0.000000415 0.000002115 -0.000001203 32 1 0.000000401 -0.000001422 -0.000001948 33 1 0.000000166 -0.000001419 0.000001578 34 1 0.000000478 -0.000002592 0.000001031 35 1 -0.000000262 0.000002008 -0.000002406 36 1 -0.000000153 0.000001475 -0.000002698 37 1 0.000000116 0.000000664 -0.000004024 38 1 -0.000000436 0.000001534 0.000001869 39 1 -0.000000643 0.000002886 0.000000821 40 1 0.000000321 -0.000001597 0.000000066 41 1 -0.000000758 0.000003462 0.000001000 42 1 0.000000416 -0.000003168 0.000003510 43 1 0.000000895 -0.000003750 -0.000002036 44 1 -0.000000614 0.000001024 0.000006218 45 1 0.000000632 -0.000002382 -0.000002421 46 1 -0.000000354 0.000001956 -0.000000747 47 1 0.000000324 -0.000001001 -0.000002190 48 1 -0.000000656 0.000003362 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001707 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 0.000000048 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -5.46D-12 DEPred=-1.61D-12 R= 3.40D+00 Trust test= 3.40D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.78119277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000145 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.116384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550531 2.613068 2 9 0 -3.555517 -0.924492 1.740365 3 9 0 -6.938719 -0.986794 -1.491370 4 8 0 -0.783482 0.306975 -1.221726 5 7 0 -2.203972 2.004668 0.784588 6 7 0 1.569250 -1.036877 0.238649 7 7 0 -1.994835 2.742650 -0.325187 8 7 0 -3.829969 3.466242 0.764851 9 7 0 8.696958 0.780099 -1.731261 10 6 0 -1.506686 -0.179421 -0.116622 11 6 0 -0.867540 -1.537768 0.291036 12 6 0 -1.387885 0.834105 1.047040 13 6 0 -2.976265 -0.397487 -0.489796 14 6 0 -0.783485 -2.491077 -0.903684 15 6 0 0.498770 -1.349416 0.899627 16 6 0 -3.934639 -0.764444 0.453120 17 6 0 -3.420268 -0.237462 -1.803054 18 6 0 2.669168 -0.932591 1.066607 19 6 0 -5.270052 -0.968580 0.152833 20 6 0 -4.752016 -0.433274 -2.158152 21 6 0 -3.306832 2.438540 1.412996 22 6 0 2.416287 -1.173628 2.389635 23 6 0 -5.651797 -0.795565 -1.168990 24 6 0 3.973963 -0.574159 0.479405 25 6 0 -2.993700 3.608025 -0.292510 26 6 0 5.158131 -0.666342 1.223103 27 6 0 4.034376 -0.132113 -0.848509 28 6 0 6.375403 -0.316887 0.660545 29 6 0 5.247200 0.218351 -1.422448 30 6 0 6.421073 0.127633 -0.666465 31 6 0 7.681745 0.489033 -1.256187 32 1 0 -1.519427 -1.969341 1.057727 33 1 0 -0.343580 1.144374 1.131972 34 1 0 -1.718988 0.407363 1.993664 35 1 0 -0.125211 -2.073217 -1.666070 36 1 0 -1.773559 -2.650990 -1.336584 37 1 0 -0.383501 -3.455299 -0.583075 38 1 0 -1.026611 1.241811 -1.341622 39 1 0 -2.695053 0.039500 -2.559114 40 1 0 -5.980302 -1.249158 0.920307 41 1 0 -5.093572 -0.310065 -3.178685 42 1 0 -3.674897 1.985462 2.323057 43 1 0 3.095592 -1.143293 3.228598 44 1 0 -3.115257 4.364806 -1.054086 45 1 0 5.135380 -1.024790 2.246403 46 1 0 3.117534 -0.064956 -1.422053 47 1 0 7.289593 -0.391423 1.238448 48 1 0 5.290882 0.562616 -2.449613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445134 0.000000 3 F 8.740844 4.679108 0.000000 4 O 4.531211 4.239655 6.295513 0.000000 5 N 4.975494 3.364545 6.045383 2.987516 0.000000 6 N 2.561245 5.341444 8.682224 3.077983 4.877115 7 N 5.885776 4.488893 6.301644 2.864205 1.349057 8 N 7.045039 4.506161 5.880849 4.817524 2.186425 9 N 9.345237 12.848384 15.737022 9.505905 11.254303 10 C 3.802572 2.863781 5.661163 1.407430 2.463459 11 C 2.834448 3.114785 6.351358 2.387172 3.818179 12 C 3.569787 2.876107 6.369534 2.406340 1.450895 13 C 4.990127 2.363659 4.129343 2.416668 2.826807 14 C 3.953237 4.138762 6.363580 2.816069 5.007971 15 C 1.744558 4.162289 7.820781 2.981265 4.309052 16 C 5.225261 1.351425 3.585384 3.725968 3.282234 17 C 6.219605 3.611942 3.610836 2.754450 3.633513 18 C 2.535012 6.261048 9.942719 4.323630 5.696886 19 C 6.536650 2.337056 2.342687 4.862691 4.317426 20 C 7.373745 4.107473 2.352158 4.144168 4.593017 21 C 5.820224 3.388066 5.775712 4.225237 1.341433 22 C 1.715279 6.012160 10.129820 5.047042 5.833056 23 C 7.480529 3.588225 1.340398 4.991880 4.852347 24 C 3.981055 7.642371 11.096885 5.128697 6.701520 25 C 7.009114 4.999192 6.173556 4.079882 2.086759 26 C 4.698479 8.732804 12.401807 6.498253 7.843924 27 C 4.972889 8.058325 11.025087 4.852200 6.793365 28 C 6.073748 10.007916 13.503532 7.428445 8.888795 29 C 6.290312 9.423232 12.245560 6.034672 7.973826 30 C 6.755956 10.316596 13.431547 7.228145 8.945401 31 C 8.189652 11.715521 14.696644 8.467255 10.207316 32 H 2.789403 2.388173 6.068939 3.304411 4.041776 33 H 3.266411 3.868706 7.410780 2.536660 2.078904 34 H 3.217460 2.282726 6.429209 3.350221 2.061178 35 H 4.400470 4.968940 6.901791 2.509198 5.191928 36 H 4.818621 3.952693 5.428847 3.121378 5.134177 37 H 3.891824 4.676007 7.063243 3.836999 5.915729 38 H 5.159581 4.537277 6.319978 0.973348 2.547331 39 H 6.418928 4.489454 4.494670 2.348244 3.909397 40 H 6.954121 2.580210 2.608369 5.832392 4.986629 41 H 8.326046 5.190393 2.590282 4.773605 5.423588 42 H 5.677778 2.970120 5.834097 4.872688 2.128586 43 H 2.451420 6.819088 11.090085 6.079134 6.630854 44 H 7.964965 5.998288 6.591639 4.683084 3.127525 45 H 4.424146 8.706195 12.639472 6.988165 8.073451 46 H 4.904788 7.434333 10.098654 3.923823 6.121358 47 H 6.774655 10.869798 14.500042 8.468456 9.801786 48 H 7.116456 9.900818 12.364548 6.202496 8.289295 6 7 8 9 10 6 N 0.000000 7 N 5.225461 0.000000 8 N 7.050287 2.253771 0.000000 9 N 7.614865 10.960981 13.052580 0.000000 10 C 3.212916 2.969897 4.411972 10.375070 0.000000 11 C 2.488289 4.469060 5.834432 10.046981 1.555570 12 C 3.591479 2.427744 3.601604 10.460685 1.547727 13 C 4.647705 3.294049 4.151066 11.797970 1.531821 14 C 2.992488 5.403140 6.895993 10.063015 2.546810 15 C 1.296341 4.946033 6.476628 8.869424 2.534463 16 C 5.514800 4.082683 4.243446 12.911792 2.561604 17 C 5.450038 3.618980 4.525418 12.160089 2.551318 18 C 1.380655 6.098968 7.853634 6.862625 4.405116 19 C 6.840182 4.972803 4.702770 14.201587 3.854647 20 C 6.787297 4.587842 4.959873 13.510345 3.842455 21 C 6.101950 2.198886 1.322852 12.519096 3.526184 22 C 2.315797 6.493496 7.948839 7.761807 4.760198 23 C 7.360924 5.157939 5.022130 14.445956 4.320771 24 C 2.460633 6.875692 8.792478 5.387740 5.527077 25 C 6.532822 1.321996 1.355529 12.113574 4.072701 26 C 3.739854 8.073620 9.903241 4.831537 6.815551 27 C 2.842068 6.699963 8.797670 4.832293 5.589388 28 C 4.878062 8.966233 10.884511 3.509092 7.921503 29 C 4.226364 7.747460 9.885751 3.508812 6.890455 30 C 5.071045 8.819427 10.875607 2.595989 7.952733 31 C 6.474993 9.979066 12.061009 1.158047 9.282925 32 H 3.328710 4.933692 5.913539 10.941317 2.140811 33 H 3.035589 2.721111 4.204849 9.490107 2.159684 34 H 3.997302 3.302533 3.914455 11.068240 2.200612 35 H 2.751936 5.337231 7.093674 9.272343 2.809933 36 H 4.032504 5.492106 6.787147 11.025420 2.769148 37 H 3.215156 6.409170 7.848743 10.085220 3.494352 38 H 3.798444 2.055021 4.152606 9.742320 1.936750 39 H 5.212518 3.575996 4.907070 11.446036 2.725052 40 H 7.583235 5.776654 5.184891 15.052264 4.715167 41 H 7.523272 5.202277 5.604342 13.909070 4.717950 42 H 6.401592 3.226319 2.155171 13.074907 3.916617 43 H 3.358696 7.324097 8.676477 7.724956 5.770659 44 H 7.265945 2.101911 2.150991 12.362731 4.910839 45 H 4.092494 8.464435 10.136166 5.635980 7.100392 46 H 2.469766 5.934819 8.094424 5.651522 4.806315 47 H 5.842819 9.923103 11.779241 3.488883 8.902566 48 H 4.861654 7.896038 10.097215 3.487790 7.224984 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521242 2.530146 0.000000 14 C 1.530758 3.902238 3.059855 0.000000 15 C 1.507536 2.889457 3.861676 2.489880 0.000000 16 C 3.167238 3.064973 1.393639 3.840827 4.494072 17 C 3.548581 3.660858 1.395491 3.583333 4.888742 18 C 3.670975 4.425073 5.880446 4.269864 2.216360 19 C 4.441304 4.372700 2.449608 4.854226 5.829413 20 C 4.723090 4.816315 2.436798 4.643004 6.144924 21 C 4.797912 2.527942 3.431171 6.002950 5.393956 22 C 3.914108 4.506138 6.162235 4.777046 2.434727 23 C 5.056842 5.074206 2.788950 5.161939 6.512711 24 C 4.940059 5.572686 7.019704 5.312328 3.585328 25 C 5.598237 3.473855 4.010405 6.515952 6.180191 26 C 6.159289 6.718085 8.317133 6.569298 4.720261 27 C 5.225247 5.824740 7.024826 5.364656 4.127749 28 C 7.354408 7.857659 9.422499 7.643533 5.971440 29 C 6.588629 7.106467 8.299064 6.631687 5.513393 30 C 7.537523 8.025897 9.413656 7.669391 6.301427 31 C 8.921441 9.363873 10.722241 8.981394 7.721564 32 H 1.095001 2.806551 2.643469 2.158924 2.117174 33 H 2.859299 1.092727 3.455213 4.189739 2.642446 34 H 2.721662 1.089878 2.897603 4.203659 3.033421 35 H 2.160560 4.172270 3.510014 1.090488 2.737891 36 H 2.170087 4.239846 2.691064 1.092347 3.443576 37 H 2.162241 4.697345 4.010155 1.092017 2.722416 38 H 3.227528 2.449990 2.685899 3.766345 3.750260 39 H 3.735094 3.917197 2.133568 3.577479 4.908409 40 H 5.159419 5.044437 3.426072 5.645902 6.479881 41 H 5.604066 5.735677 3.423559 5.339410 6.999084 42 H 4.942015 2.860815 3.752156 6.229890 5.528749 43 H 4.948869 5.363848 7.158920 5.825763 3.494291 44 H 6.457706 4.456949 4.797622 7.243129 7.037792 45 H 6.334167 6.888175 8.583652 6.863382 4.839146 46 H 4.580903 5.215701 6.173659 4.623064 3.727997 47 H 8.291594 8.765682 10.410317 8.612309 6.866427 48 H 7.060378 7.543622 8.550346 6.972293 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634373 6.767525 0.000000 19 C 1.383897 2.789575 7.991714 0.000000 20 C 2.756178 1.392117 8.106933 2.428078 0.000000 21 C 3.402147 4.185311 6.870013 4.129250 4.805098 22 C 6.652202 7.247098 1.368375 8.007818 8.521447 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910935 7.745815 1.475049 9.258187 9.116977 25 C 4.534292 4.153489 7.384610 5.130830 4.785853 26 C 9.125841 9.106618 2.508050 10.487317 10.473692 27 C 8.099338 7.516247 2.484396 9.395464 8.888563 28 C 10.321837 10.101030 3.778910 11.674721 11.479463 29 C 9.422834 8.687786 3.763815 10.700603 10.047398 30 C 10.454188 9.913482 4.266662 11.770953 11.286171 31 C 11.808189 11.139190 5.704587 13.109501 12.500505 32 H 2.765968 3.846644 4.315004 3.985918 4.811549 33 H 4.123121 4.471002 3.659877 5.449166 5.722604 34 H 2.942026 4.210133 4.680900 4.229886 5.209942 35 H 4.551439 3.774409 4.071499 5.567586 4.933445 36 H 3.381178 2.958777 5.335358 4.156239 3.803215 37 H 4.574383 4.589638 4.290022 5.532062 5.540526 38 H 3.962674 2.851449 4.917964 5.012586 4.165486 39 H 3.355063 1.083638 6.547188 3.873177 2.148345 40 H 2.153590 3.872209 8.656497 1.082680 3.413394 41 H 3.839217 2.167389 8.869621 3.400558 1.083203 42 H 3.335583 4.693721 7.095129 3.997594 5.204968 43 H 7.567758 8.282179 2.213694 8.914867 9.544954 44 H 5.408536 4.672778 8.125227 5.877482 5.188402 45 H 9.249265 9.498269 2.735439 10.614105 10.840231 46 H 7.330669 6.551166 2.673434 8.581865 7.912479 47 H 11.257854 11.134432 4.655182 12.619681 12.511554 48 H 9.762028 8.771677 4.633879 10.984108 10.096364 21 22 23 24 25 21 C 0.000000 22 C 6.837812 0.000000 23 C 4.756569 8.826139 0.000000 24 C 7.934603 2.536670 9.768392 0.000000 25 C 2.091530 7.702342 5.217786 8.163017 0.000000 26 C 9.018423 3.022555 11.072188 1.401369 9.328432 27 C 8.100370 3.766767 9.714155 1.400860 7.980703 28 C 10.094763 4.404356 12.174969 2.421965 10.202615 29 C 9.281188 4.948095 10.948991 2.422034 8.982154 30 C 10.212570 5.203012 12.118540 2.791751 10.044447 31 C 11.474927 6.616759 13.395564 4.229693 11.163419 32 H 4.769743 4.230483 4.838646 5.697221 5.924832 33 H 3.245721 3.817292 6.102045 4.692587 3.888684 34 H 2.642745 4.444866 5.188102 5.972107 4.134696 35 H 6.321337 4.870033 5.694087 4.863484 6.510868 36 H 5.984515 5.798458 4.302490 6.375348 6.461741 37 H 6.875136 4.677803 5.930634 5.330790 7.535788 38 H 3.770874 5.622293 5.056980 5.623134 3.251006 39 H 4.680526 7.217173 3.372256 7.354247 4.238048 40 H 4.581408 8.524514 2.163060 9.986862 5.829489 41 H 5.641879 9.388819 2.141541 9.781184 5.300084 42 H 1.081185 6.861983 4.882278 8.273800 3.152448 43 H 7.557577 1.079923 9.796760 2.941685 8.488386 44 H 3.135873 8.551693 5.751232 8.775079 1.080506 45 H 9.162978 2.726927 11.317272 2.161999 9.694896 46 H 7.455030 4.031112 8.803352 2.146696 7.218991 47 H 10.969201 5.068154 13.169611 3.406309 11.139369 48 H 9.610387 5.890345 11.100760 3.406712 9.086359 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805508 6.152550 8.075686 7.531567 8.391763 33 H 5.792738 4.971742 6.892189 6.216060 7.073094 34 H 7.002955 6.439734 8.235346 7.761013 8.568263 35 H 6.183876 4.662452 7.124312 5.845805 6.978308 36 H 7.651088 6.349415 8.708740 7.584955 8.678813 37 H 6.461443 5.534587 7.555065 6.775326 7.690681 38 H 6.962033 5.267297 7.824835 6.357257 7.560769 39 H 8.745048 6.945561 9.631531 8.025171 9.310941 40 H 11.157779 10.230849 12.393549 11.562823 12.578056 41 H 11.162441 9.422357 12.094508 10.502150 11.793637 42 H 9.287860 8.600921 10.443816 9.836427 10.691930 43 H 2.916087 4.304254 4.246765 5.302426 5.276893 44 H 9.947210 8.448774 10.720581 9.341278 10.442484 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800989 0.000000 33 H 8.398727 3.329166 0.000000 34 H 9.946959 2.562133 1.782539 0.000000 35 H 8.226889 3.061650 4.269615 4.699687 0.000000 36 H 9.963383 2.502389 4.747988 4.521841 1.777479 37 H 9.003279 2.488097 4.909171 4.831487 1.774751 38 H 8.741250 4.038718 2.568014 3.507110 3.450681 39 H 10.467933 4.301055 4.513788 4.670739 3.444587 40 H 13.943097 4.520724 6.127514 4.696270 6.453720 41 H 12.943851 5.785749 6.577201 6.217371 5.484644 42 H 12.000984 4.678416 3.636453 2.534655 6.707181 43 H 6.618957 5.166569 4.632188 5.206705 5.932631 44 H 11.473348 6.864973 4.778308 5.186492 7.124818 45 H 4.587349 6.825803 5.997185 7.006947 6.639313 46 H 4.600700 5.592621 4.468202 5.939878 3.822049 47 H 2.674357 8.951052 7.786869 9.075403 8.139041 48 H 2.673183 8.067996 6.701743 8.300910 6.074177 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963819 4.801232 0.000000 39 H 3.095556 4.632669 2.389882 0.000000 40 H 4.975477 6.200919 5.988347 4.955792 0.000000 41 H 4.460465 6.230125 4.724753 2.501791 4.297665 42 H 6.205219 6.991478 4.582172 5.346256 4.212525 43 H 6.842709 5.654936 6.600621 8.272132 9.365429 44 H 7.148521 8.296890 3.768052 4.598908 6.604794 45 H 7.950834 6.661184 7.482082 9.248858 11.196752 46 H 5.533324 4.945256 4.346038 5.923680 9.468876 47 H 9.689023 8.460594 8.859090 10.691132 13.301392 48 H 7.840436 7.199044 6.449781 8.003799 11.902877 41 42 43 44 45 41 H 0.000000 42 H 6.127907 0.000000 43 H 10.431201 7.513231 0.000000 44 H 5.502914 4.168881 9.341048 0.000000 45 H 11.600598 9.310665 2.267044 10.392978 0.000000 46 H 8.400482 8.022916 4.774081 7.655447 4.295411 47 H 13.147641 11.271469 4.702729 11.667833 2.461252 48 H 10.446531 10.256124 6.322303 9.330987 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617382 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6603191181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= -0.000001 -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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3349 2823. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000864 -0.000003186 -0.000002001 2 9 0.000000458 -0.000002470 -0.000000235 3 9 -0.000000448 0.000001348 0.000000609 4 8 -0.000000305 0.000001377 0.000000637 5 7 -0.000000337 -0.000001251 0.000003311 6 7 0.000000306 -0.000000160 -0.000001716 7 7 -0.000000076 0.000000105 0.000003841 8 7 0.000000067 -0.000001378 0.000005345 9 7 -0.000000496 0.000002874 -0.000001134 10 6 -0.000000113 0.000000012 0.000000259 11 6 0.000000013 -0.000000332 -0.000001554 12 6 0.000000225 -0.000001373 0.000001317 13 6 -0.000000417 0.000000300 0.000000385 14 6 -0.000000025 0.000000938 -0.000002781 15 6 0.000000194 -0.000001201 -0.000001588 16 6 0.000000401 -0.000000746 0.000000037 17 6 -0.000000293 0.000001898 0.000000866 18 6 0.000000305 -0.000001097 -0.000001451 19 6 0.000000174 -0.000000626 0.000000317 20 6 -0.000000425 0.000002337 0.000000673 21 6 0.000000216 -0.000002013 0.000003818 22 6 0.000000693 -0.000002827 -0.000001908 23 6 -0.000000235 0.000000886 0.000000618 24 6 0.000000163 -0.000000333 -0.000001646 25 6 -0.000000524 0.000000354 0.000005375 26 6 0.000000409 -0.000001171 -0.000001966 27 6 -0.000000210 0.000001307 -0.000001097 28 6 0.000000151 -0.000000345 -0.000001844 29 6 -0.000000313 0.000002110 -0.000000879 30 6 -0.000000122 0.000001342 -0.000001425 31 6 -0.000000417 0.000001969 -0.000001140 32 1 0.000000449 -0.000001443 -0.000001896 33 1 0.000000275 -0.000001468 0.000001639 34 1 0.000000445 -0.000002582 0.000000979 35 1 -0.000000245 0.000002009 -0.000002385 36 1 -0.000000063 0.000001480 -0.000002656 37 1 0.000000125 0.000000661 -0.000004008 38 1 -0.000000408 0.000001554 0.000001901 39 1 -0.000000636 0.000002928 0.000000856 40 1 0.000000309 -0.000001598 0.000000085 41 1 -0.000000811 0.000003510 0.000000968 42 1 0.000000447 -0.000003060 0.000003320 43 1 0.000000835 -0.000003686 -0.000002156 44 1 -0.000000539 0.000001041 0.000006217 45 1 0.000000630 -0.000002364 -0.000002457 46 1 -0.000000361 0.000001939 -0.000000754 47 1 0.000000334 -0.000000955 -0.000002187 48 1 -0.000000670 0.000003385 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 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 0.000000423 RMS 0.000000099 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 6.37D-12 DEPred=-1.12D-11 R=-5.70D-01 Trust test=-5.70D-01 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.93197633D-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= 1.59817042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 -0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00001 -0.00001 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02108 D103 0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D104 -3.12059 -0.00000 0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 -0.00000 0.00000 -0.00001 -0.00001 3.13518 D106 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 0.00000 0.00000 3.12438 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 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 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13411 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000281 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.309877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757907 -1.550596 2.613063 2 9 0 -3.555503 -0.924529 1.740371 3 9 0 -6.938749 -0.986723 -1.491319 4 8 0 -0.783481 0.306916 -1.221745 5 7 0 -2.203921 2.004655 0.784553 6 7 0 1.569239 -1.036911 0.238649 7 7 0 -1.994745 2.742634 -0.325216 8 7 0 -3.829877 3.466274 0.764793 9 7 0 8.696910 0.780234 -1.731236 10 6 0 -1.506683 -0.179460 -0.116631 11 6 0 -0.867551 -1.537810 0.291034 12 6 0 -1.387865 0.834074 1.047021 13 6 0 -2.976270 -0.397505 -0.489791 14 6 0 -0.783500 -2.491127 -0.903681 15 6 0 0.498761 -1.349464 0.899625 16 6 0 -3.934638 -0.764458 0.453132 17 6 0 -3.420288 -0.237452 -1.803041 18 6 0 2.669155 -0.932621 1.066608 19 6 0 -5.270058 -0.968567 0.152860 20 6 0 -4.752045 -0.433235 -2.158123 21 6 0 -3.306779 2.438556 1.412944 22 6 0 2.416278 -1.173677 2.389633 23 6 0 -5.651818 -0.795525 -1.168955 24 6 0 3.973945 -0.574162 0.479410 25 6 0 -2.993586 3.608037 -0.292553 26 6 0 5.158113 -0.666323 1.223109 27 6 0 4.034350 -0.132105 -0.848500 28 6 0 6.375379 -0.316836 0.660556 29 6 0 5.247167 0.218391 -1.422434 30 6 0 6.421040 0.127696 -0.666450 31 6 0 7.681704 0.489135 -1.256166 32 1 0 -1.519440 -1.969376 1.057727 33 1 0 -0.343553 1.144318 1.131961 34 1 0 -1.718988 0.407346 1.993644 35 1 0 -0.125217 -2.073278 -1.666065 36 1 0 -1.773574 -2.651029 -1.336586 37 1 0 -0.383531 -3.455352 -0.583064 38 1 0 -1.026582 1.241761 -1.341637 39 1 0 -2.695078 0.039510 -2.559105 40 1 0 -5.980302 -1.249143 0.920341 41 1 0 -5.093613 -0.310002 -3.178649 42 1 0 -3.674872 1.985487 2.322998 43 1 0 3.095582 -1.143341 3.228597 44 1 0 -3.115108 4.364825 -1.054128 45 1 0 5.135369 -1.024778 2.246407 46 1 0 3.117508 -0.064963 -1.422046 47 1 0 7.289569 -0.391353 1.238461 48 1 0 5.290843 0.562667 -2.449597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445116 0.000000 3 F 8.740848 4.679107 0.000000 4 O 4.531223 4.239657 6.295514 0.000000 5 N 4.975509 3.364592 6.045372 2.987507 0.000000 6 N 2.561245 5.341421 8.682233 3.077973 4.877076 7 N 5.885780 4.488953 6.301672 2.864200 1.349057 8 N 7.045059 4.506239 5.880843 4.817510 2.186425 9 N 9.345238 12.848342 15.737011 9.505863 11.254178 10 C 3.802580 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114768 6.351372 2.387171 3.818181 12 C 3.569801 2.876121 6.369520 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826809 14 C 3.953229 4.138748 6.363618 2.816063 5.007972 15 C 1.744557 4.162269 7.820790 2.981267 4.309043 16 C 5.225255 1.351425 3.585384 3.725969 3.282256 17 C 6.219617 3.611942 3.610837 2.754450 3.633488 18 C 2.535012 6.261022 9.942723 4.323623 5.696843 19 C 6.536644 2.337056 2.342688 4.862692 4.317439 20 C 7.373756 4.107473 2.352159 4.144167 4.592992 21 C 5.820249 3.388128 5.775681 4.225223 1.341433 22 C 1.715280 6.012136 10.129821 5.047046 5.833037 23 C 7.480533 3.588225 1.340398 4.991880 4.852339 24 C 3.981055 7.642340 11.096885 5.128677 6.701450 25 C 7.009123 4.999269 6.173587 4.079873 2.086759 26 C 4.698481 8.732774 12.401809 6.498235 7.843852 27 C 4.972888 8.058291 11.025084 4.852169 6.793278 28 C 6.073750 10.007882 13.503530 7.428419 8.888705 29 C 6.290311 9.423195 12.245554 6.034636 7.973722 30 C 6.755957 10.316559 13.431542 7.228112 8.945298 31 C 8.189652 11.715481 14.696636 8.467217 10.207200 32 H 2.789400 2.388149 6.068950 3.304412 4.041789 33 H 3.266411 3.868709 7.410772 2.536673 2.078904 34 H 3.217488 2.282724 6.429176 3.350222 2.061178 35 H 4.400459 4.968932 6.901837 2.509195 5.191924 36 H 4.818617 3.952686 5.428894 3.121364 5.134181 37 H 3.891812 4.675983 7.063281 3.836996 5.915731 38 H 5.159584 4.537293 6.319990 0.973348 2.547316 39 H 6.418945 4.489453 4.494671 2.348241 3.909357 40 H 6.954110 2.580208 2.608369 5.832393 4.986651 41 H 8.326061 5.190393 2.590282 4.773604 5.423553 42 H 5.677813 2.970169 5.834033 4.872674 2.128586 43 H 2.451421 6.819063 11.090083 6.079139 6.630834 44 H 7.964970 5.998370 6.591694 4.683076 3.127525 45 H 4.424149 8.706169 12.639477 6.988153 8.073392 46 H 4.904785 7.434299 10.098650 3.923790 6.121274 47 H 6.774657 10.869764 14.500041 8.468432 9.801696 48 H 7.116454 9.900778 12.364539 6.202455 8.289182 6 7 8 9 10 6 N 0.000000 7 N 5.225407 0.000000 8 N 7.050245 2.253771 0.000000 9 N 7.614864 10.960811 13.052408 0.000000 10 C 3.212903 2.969906 4.411974 10.375031 0.000000 11 C 2.488290 4.469064 5.834440 10.046980 1.555570 12 C 3.591450 2.427744 3.601604 10.460607 1.547726 13 C 4.647700 3.294078 4.151074 11.797940 1.531822 14 C 2.992498 5.403146 6.896002 10.063042 2.546811 15 C 1.296341 4.946017 6.476622 8.869424 2.534462 16 C 5.514789 4.082732 4.243489 12.911760 2.561604 17 C 5.450047 3.618985 4.525387 12.160071 2.551318 18 C 1.380655 6.098905 7.853584 6.862625 4.405103 19 C 6.840177 4.972851 4.702808 14.201560 3.854647 20 C 6.787309 4.587853 4.959839 13.510334 3.842455 21 C 6.101917 2.198886 1.322852 12.518964 3.526181 22 C 2.315797 6.493460 7.948818 7.761808 4.760195 23 C 7.360929 5.157969 5.022130 14.445940 4.320771 24 C 2.460633 6.875596 8.792394 5.387740 5.527055 25 C 6.532771 1.321996 1.355529 12.113380 4.072710 26 C 3.739855 8.073518 9.903150 4.831538 6.815530 27 C 2.842066 6.699846 8.797562 4.832293 5.589358 28 C 4.878063 8.966107 10.884394 3.509094 7.921477 29 C 4.226362 7.747321 9.885617 3.508811 6.890421 30 C 5.071045 8.819285 10.875471 2.595988 7.952701 31 C 6.474992 9.978908 12.060851 1.158047 9.282889 32 H 3.328711 4.933709 5.913562 10.941319 2.140813 33 H 3.035545 2.721105 4.204848 9.490017 2.159685 34 H 3.997289 3.302533 3.914456 11.068184 2.200608 35 H 2.751940 5.337230 7.093674 9.272362 2.809936 36 H 4.032510 5.492120 6.787162 11.025441 2.769146 37 H 3.215179 6.409175 7.848753 10.085281 3.494352 38 H 3.798412 2.055011 4.152585 9.742232 1.936751 39 H 5.212533 3.575975 4.907013 11.446022 2.725051 40 H 7.583226 5.776709 5.184948 15.052235 4.715167 41 H 7.523292 5.202273 5.604286 13.909067 4.717951 42 H 6.401570 3.226319 2.155170 13.074802 3.916610 43 H 3.358696 7.324058 8.676455 7.724957 5.770656 44 H 7.265888 2.101911 2.150991 12.362505 4.910851 45 H 4.092496 8.464347 10.136092 5.635982 7.100378 46 H 2.469762 5.934708 8.094322 5.651521 4.806283 47 H 5.842820 9.922976 11.779122 3.488886 8.902540 48 H 4.861651 7.895888 10.097067 3.487788 7.224946 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521246 2.530141 0.000000 14 C 1.530758 3.902237 3.059869 0.000000 15 C 1.507537 2.889451 3.861677 2.489880 0.000000 16 C 3.167234 3.064973 1.393638 3.840833 4.494065 17 C 3.548598 3.660842 1.395490 3.583371 4.888755 18 C 3.670975 4.425043 5.880438 4.269872 2.216360 19 C 4.441306 4.372695 2.449607 4.854243 5.829410 20 C 4.723108 4.816298 2.436797 4.643047 6.144938 21 C 4.797917 2.527943 3.431163 6.002954 5.393954 22 C 3.914108 4.506126 6.162232 4.777047 2.434727 23 C 5.056854 5.074194 2.788950 5.161972 6.512719 24 C 4.940059 5.572640 7.019690 5.312342 3.585327 25 C 5.598245 3.473855 4.010433 6.515962 6.180178 26 C 6.159292 6.718038 8.317120 6.569316 4.720263 27 C 5.225244 5.824682 7.024806 5.364672 4.127746 28 C 7.354411 7.857602 9.422481 7.643555 5.971441 29 C 6.588626 7.106400 8.299040 6.631707 5.513391 30 C 7.537523 8.025831 9.413633 7.669414 6.301427 31 C 8.921440 9.363800 10.722215 8.981419 7.721564 32 H 1.095001 2.806556 2.643472 2.158924 2.117174 33 H 2.859290 1.092727 3.455213 4.189731 2.642427 34 H 2.721665 1.089878 2.897584 4.203662 3.033426 35 H 2.160560 4.172267 3.510034 1.090488 2.737886 36 H 2.170087 4.239846 2.691079 1.092347 3.443576 37 H 2.162241 4.697344 4.010165 1.092017 2.722420 38 H 3.227526 2.449984 2.685911 3.766344 3.750250 39 H 3.735115 3.917177 2.133567 3.577524 4.908428 40 H 5.159417 5.044435 3.426072 5.645913 6.479874 41 H 5.604089 5.735658 3.423559 5.339462 6.999104 42 H 4.942020 2.860817 3.752130 6.229893 5.528753 43 H 4.948869 5.363836 7.158916 5.825764 3.494292 44 H 6.457715 4.456950 4.797660 7.243142 7.037777 45 H 6.334172 6.888138 8.583644 6.863399 4.839150 46 H 4.580896 5.215644 6.173638 4.623076 3.727992 47 H 8.291597 8.765625 10.410300 8.612332 6.866429 48 H 7.060374 7.543550 8.550317 6.972313 6.151226 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634359 6.767530 0.000000 19 C 1.383897 2.789575 7.991704 0.000000 20 C 2.756178 1.392117 8.106941 2.428078 0.000000 21 C 3.402167 4.185267 6.869976 4.129257 4.805049 22 C 6.652190 7.247106 1.368375 8.007808 8.521455 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910915 7.745814 1.475049 9.258174 9.116981 25 C 4.534351 4.153485 7.384547 5.130889 4.785855 26 C 9.125822 9.106618 2.508051 10.487304 10.473695 27 C 8.099314 7.516241 2.484396 9.395446 8.888561 28 C 10.321814 10.101025 3.778910 11.674704 11.479462 29 C 9.422806 8.687775 3.763815 10.700582 10.047392 30 C 10.454161 9.913472 4.266662 11.770933 11.286167 31 C 11.808158 11.139176 5.704587 13.109478 12.500497 32 H 2.765962 3.846658 4.315005 3.985918 4.811565 33 H 4.123120 4.470998 3.659830 5.449163 5.722597 34 H 2.942007 4.210107 4.680888 4.229861 5.209911 35 H 4.551450 3.774456 4.071500 5.567609 4.933498 36 H 3.381189 2.958817 5.335364 4.156264 3.803264 37 H 4.574382 4.589675 4.290044 5.532073 5.540570 38 H 3.962689 2.851455 4.917932 5.012601 4.165494 39 H 3.355063 1.083638 6.547200 3.873177 2.148346 40 H 2.153589 3.872209 8.656483 1.082680 3.413395 41 H 3.839217 2.167389 8.869635 3.400558 1.083203 42 H 3.335577 4.693663 7.095108 3.997568 5.204898 43 H 7.567744 8.282184 2.213694 8.914855 9.544959 44 H 5.408605 4.672789 8.125156 5.877559 5.188424 45 H 9.249250 9.498273 2.735440 10.614095 10.840238 46 H 7.330644 6.551159 2.673433 8.581847 7.912477 47 H 11.257831 11.134427 4.655183 12.619665 12.511554 48 H 9.761997 8.771661 4.633878 10.984084 10.096354 21 22 23 24 25 21 C 0.000000 22 C 6.837802 0.000000 23 C 4.756542 8.826139 0.000000 24 C 7.934538 2.536670 9.768389 0.000000 25 C 2.091530 7.702308 5.217820 8.162916 0.000000 26 C 9.018355 3.022556 11.072185 1.401370 9.328322 27 C 8.100284 3.766767 9.714148 1.400860 7.980578 28 C 10.094675 4.404357 12.174963 2.421965 10.202478 29 C 9.281083 4.948095 10.948980 2.422034 8.982001 30 C 10.212465 5.203012 12.118530 2.791752 10.044290 31 C 11.474806 6.616760 13.395551 4.229693 11.163240 32 H 4.769761 4.230483 4.838656 5.697223 5.924854 33 H 3.245723 3.817264 6.102039 4.692524 3.888680 34 H 2.642746 4.444870 5.188071 5.972080 4.134697 35 H 6.321336 4.870027 5.694128 4.863490 6.510870 36 H 5.984522 5.798460 4.302531 6.375358 6.461760 37 H 6.875142 4.677810 5.930666 5.330826 7.535798 38 H 3.770853 5.622277 5.056992 5.623082 3.250992 39 H 4.680467 7.217187 3.372257 7.354252 4.238013 40 H 4.581431 8.524499 2.163060 9.986844 5.829561 41 H 5.641815 9.388832 2.141541 9.781195 5.300066 42 H 1.081185 6.861987 4.882221 8.273755 3.152447 43 H 7.557567 1.079923 9.796757 2.941686 8.488349 44 H 3.135873 8.551651 5.751286 8.774965 1.080506 45 H 9.162926 2.726929 11.317273 2.161999 9.694803 46 H 7.454947 4.031112 8.803343 2.146696 7.218875 47 H 10.969112 5.068155 13.169605 3.406309 11.139228 48 H 9.610270 5.890345 11.100746 3.406711 9.086192 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790976 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399184 0.000000 31 C 3.721612 3.722274 2.455585 2.455182 1.437942 32 H 6.805514 6.152548 8.075692 7.531567 8.391765 33 H 5.792673 4.971671 6.892114 6.215981 7.073014 34 H 7.002929 6.439696 8.235310 7.760967 8.568218 35 H 6.183884 4.662463 7.124325 5.845820 6.978324 36 H 7.651103 6.349424 8.708758 7.584968 8.678831 37 H 6.461483 5.534627 7.555113 6.775374 7.690733 38 H 6.961980 5.267231 7.824770 6.357180 7.560694 39 H 8.745053 6.945560 9.631530 8.025164 9.310936 40 H 11.157762 10.230827 12.393528 11.562799 12.578032 41 H 11.162452 9.422364 12.094516 10.502153 11.793641 42 H 9.287814 8.600855 10.443752 9.836345 10.691849 43 H 2.916087 4.304254 4.246765 5.302426 5.276893 44 H 9.947083 8.448634 10.720421 9.341103 10.442303 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398641 3.329160 0.000000 34 H 9.946907 2.562141 1.782539 0.000000 35 H 8.226907 3.061649 4.269607 4.699688 0.000000 36 H 9.963402 2.502393 4.747982 4.521843 1.777480 37 H 9.003336 2.488094 4.909161 4.831491 1.774752 38 H 8.741167 4.038720 2.568016 3.507103 3.450681 39 H 10.467923 4.301072 4.513782 4.670714 3.444645 40 H 13.943071 4.520719 6.127510 4.696247 6.453737 41 H 12.943852 5.785769 6.577193 6.217339 5.484707 42 H 12.000888 4.678434 3.636458 2.534657 6.707179 43 H 6.618957 5.166569 4.632161 5.206710 5.932625 44 H 11.473141 6.864997 4.778302 5.186492 7.124822 45 H 4.587349 6.825812 5.997129 7.006931 6.639319 46 H 4.600699 5.592615 4.468137 5.939840 3.822059 47 H 2.674358 8.951059 7.786795 9.075369 8.139053 48 H 2.673182 8.067993 6.701663 8.300858 6.074194 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963816 4.801231 0.000000 39 H 3.095597 4.632715 2.389877 0.000000 40 H 4.975496 6.200922 5.988363 4.955792 0.000000 41 H 4.460523 6.230181 4.724757 2.501793 4.297665 42 H 6.205221 6.991485 4.582152 5.346190 4.212516 43 H 6.842711 5.654943 6.600605 8.272144 9.365410 44 H 7.148545 8.296902 3.768041 4.598883 6.604885 45 H 7.950850 6.661220 7.482038 9.248867 11.196738 46 H 5.533328 4.945290 4.345972 5.923678 9.468854 47 H 9.689043 8.460644 8.859025 10.691132 13.301371 48 H 7.840448 7.199093 6.449698 8.003787 11.902851 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.431211 7.513237 0.000000 44 H 5.502915 4.168880 9.341001 0.000000 45 H 11.600613 9.310635 2.267043 10.392869 0.000000 46 H 8.400488 8.022850 4.774082 7.655318 4.295411 47 H 13.147649 11.271405 4.702729 11.667669 2.461252 48 H 10.446530 10.256029 6.322303 9.330796 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894073 0.0617388 0.0598212 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6617295796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= 0.000001 0.000000 0.000001 Rot= 1.000000 -0.000002 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3325. 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 4.22D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2819 2632. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000780 -0.000003125 -0.000001930 2 9 0.000000545 -0.000002369 -0.000000009 3 9 -0.000000143 0.000001190 0.000000639 4 8 -0.000000379 0.000001451 0.000000742 5 7 0.000000276 -0.000000925 0.000003096 6 7 -0.000000022 -0.000000151 -0.000001553 7 7 -0.000000382 0.000000358 0.000004021 8 7 -0.000000138 -0.000001280 0.000005494 9 7 -0.000000485 0.000002646 -0.000001078 10 6 0.000000004 -0.000000119 0.000000160 11 6 0.000000353 -0.000000632 -0.000001690 12 6 0.000000148 -0.000001477 0.000001717 13 6 0.000000296 0.000000343 0.000000320 14 6 -0.000000111 0.000001193 -0.000002706 15 6 0.000000359 -0.000000930 -0.000001582 16 6 -0.000000025 -0.000001060 0.000000142 17 6 -0.000000478 0.000001956 0.000000605 18 6 0.000000443 -0.000001233 -0.000001810 19 6 0.000000093 -0.000000585 0.000000243 20 6 -0.000000556 0.000002209 0.000000785 21 6 0.000000075 -0.000001983 0.000003929 22 6 0.000000540 -0.000002653 -0.000001981 23 6 -0.000000314 0.000001142 0.000000492 24 6 0.000000200 -0.000000292 -0.000001506 25 6 -0.000000164 -0.000000058 0.000004985 26 6 0.000000305 -0.000001084 -0.000002002 27 6 -0.000000149 0.000001352 -0.000001088 28 6 0.000000218 -0.000000324 -0.000001942 29 6 -0.000000401 0.000002149 -0.000001001 30 6 -0.000000233 0.000001220 -0.000001244 31 6 -0.000000351 0.000002190 -0.000001250 32 1 0.000000377 -0.000001396 -0.000001968 33 1 0.000000079 -0.000001348 0.000001509 34 1 0.000000500 -0.000002595 0.000001140 35 1 -0.000000286 0.000001989 -0.000002403 36 1 -0.000000221 0.000001490 -0.000002733 37 1 0.000000101 0.000000648 -0.000004025 38 1 -0.000000424 0.000001525 0.000001837 39 1 -0.000000693 0.000002847 0.000000745 40 1 0.000000316 -0.000001602 0.000000029 41 1 -0.000000743 0.000003449 0.000001010 42 1 0.000000452 -0.000003201 0.000003492 43 1 0.000000937 -0.000003819 -0.000001971 44 1 -0.000000649 0.000001045 0.000006183 45 1 0.000000636 -0.000002420 -0.000002401 46 1 -0.000000365 0.000001960 -0.000000748 47 1 0.000000330 -0.000001034 -0.000002181 48 1 -0.000000649 0.000003347 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006183 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000091 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 2.55D-11 DEPred=-4.31D-11 R=-5.91D-01 Trust test=-5.91D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.55553350D-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= 1.59817050D-03 Quartic linear search produced a step of -0.70998. Iteration 1 RMS(Cart)= 0.00003896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 -0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 -0.00000 0.00000 1.87174 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85777 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 -0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89414 -0.00000 -0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 0.00000 -0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07456 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0.00000 1.92125 A58 2.10963 -0.00000 -0.00000 -0.00000 -0.00000 2.10963 A59 2.25226 0.00000 0.00000 -0.00000 0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 -0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 -0.00000 0.00000 2.13463 A63 2.11791 -0.00000 -0.00000 0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 -0.00000 0.00000 2.08539 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 -0.00000 0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07695 0.00000 -0.00000 0.00000 0.00000 2.07695 A72 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 0.00000 -0.00000 0.00000 0.00000 2.10050 A75 2.08683 0.00000 -0.00000 0.00000 -0.00000 2.08683 A76 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 -0.00000 -0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 -0.00000 0.00000 2.10316 A80 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A82 2.09100 -0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09169 0.00000 0.00000 -0.00000 0.00000 2.09169 A84 3.14173 -0.00000 -0.00000 0.00000 -0.00000 3.14173 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 -3.13836 -0.00000 -0.00001 0.00000 -0.00000 -3.13837 D3 -0.00613 0.00000 -0.00000 0.00000 -0.00000 -0.00613 D4 3.12661 0.00000 0.00000 -0.00000 0.00000 3.12661 D5 -2.90017 -0.00000 -0.00002 -0.00001 -0.00003 -2.90020 D6 -0.82130 -0.00000 -0.00002 -0.00001 -0.00003 -0.82133 D7 1.30077 0.00000 -0.00001 -0.00001 -0.00003 1.30074 D8 3.02896 -0.00000 -0.00001 0.00000 -0.00000 3.02896 D9 0.01402 -0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01989 0.00000 0.00001 0.00000 0.00002 -1.01987 D11 1.05747 0.00000 0.00001 0.00000 0.00001 1.05748 D12 3.12682 0.00000 0.00001 0.00000 0.00001 3.12683 D13 1.96647 0.00000 0.00001 0.00001 0.00001 1.96648 D14 -2.23936 -0.00000 0.00000 0.00000 0.00001 -2.23935 D15 -0.17001 -0.00000 0.00000 0.00000 0.00001 -0.17000 D16 -0.01983 0.00000 -0.00000 -0.00000 -0.00000 -0.01983 D17 3.12895 -0.00000 -0.00000 -0.00000 -0.00000 3.12895 D18 -3.01907 0.00000 0.00001 -0.00000 0.00000 -3.01907 D19 0.12971 0.00000 0.00001 -0.00000 0.00000 0.12971 D20 -0.00440 0.00000 0.00000 -0.00000 0.00000 -0.00440 D21 3.14032 0.00000 0.00001 -0.00000 0.00000 3.14032 D22 -0.00053 -0.00000 -0.00000 0.00000 -0.00000 -0.00053 D23 -3.13488 -0.00000 -0.00001 0.00000 -0.00000 -3.13488 D24 -0.00406 0.00000 0.00000 -0.00000 0.00000 -0.00406 D25 3.13231 0.00000 0.00000 -0.00000 0.00000 3.13231 D26 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13318 0.00000 0.00000 0.00000 0.00000 -3.13318 D28 -0.00732 -0.00000 -0.00000 -0.00000 -0.00000 -0.00732 D29 3.13961 -0.00000 -0.00000 0.00000 -0.00000 3.13961 D30 -0.92888 -0.00000 -0.00001 -0.00001 -0.00001 -0.92889 D31 1.22447 0.00000 -0.00001 -0.00001 -0.00001 1.22446 D32 -3.00921 0.00000 -0.00001 -0.00001 -0.00001 -3.00922 D33 -2.99496 -0.00000 -0.00001 -0.00000 -0.00001 -2.99497 D34 -0.84161 0.00000 -0.00000 -0.00000 -0.00001 -0.84162 D35 1.20790 0.00000 -0.00000 -0.00000 -0.00001 1.20789 D36 1.16507 -0.00000 -0.00001 -0.00000 -0.00001 1.16505 D37 -2.96477 -0.00000 -0.00001 -0.00000 -0.00001 -2.96479 D38 -0.91526 -0.00000 -0.00001 -0.00001 -0.00001 -0.91528 D39 1.29052 0.00000 0.00001 0.00000 0.00002 1.29054 D40 -0.78990 0.00000 0.00001 0.00001 0.00002 -0.78988 D41 -2.90118 0.00000 0.00001 0.00001 0.00002 -2.90116 D42 -2.94491 0.00000 0.00001 0.00000 0.00002 -2.94489 D43 1.25785 0.00000 0.00001 0.00000 0.00002 1.25787 D44 -0.85343 0.00000 0.00001 0.00000 0.00002 -0.85341 D45 -0.83211 -0.00000 0.00001 0.00000 0.00002 -0.83209 D46 -2.91254 -0.00000 0.00001 0.00001 0.00002 -2.91252 D47 1.25937 -0.00000 0.00001 0.00001 0.00002 1.25939 D48 -3.04269 -0.00000 0.00001 0.00001 0.00002 -3.04267 D49 0.10013 0.00000 0.00002 0.00001 0.00003 0.10016 D50 1.18217 0.00000 0.00001 0.00001 0.00002 1.18219 D51 -1.95819 0.00000 0.00002 0.00001 0.00003 -1.95816 D52 -0.93664 -0.00000 0.00001 0.00001 0.00002 -0.93662 D53 2.20618 0.00000 0.00002 0.00001 0.00003 2.20621 D54 1.10610 0.00000 -0.00000 -0.00001 -0.00001 1.10608 D55 -0.99505 0.00000 -0.00000 -0.00001 -0.00001 -0.99506 D56 -3.08737 0.00000 -0.00000 -0.00001 -0.00001 -3.08738 D57 -1.06305 -0.00000 -0.00001 -0.00001 -0.00001 -1.06306 D58 3.11899 -0.00000 -0.00001 -0.00001 -0.00001 3.11898 D59 1.02668 -0.00000 -0.00001 -0.00001 -0.00001 1.02666 D60 -3.12888 -0.00000 -0.00001 -0.00001 -0.00002 -3.12889 D61 1.05316 -0.00000 -0.00001 -0.00001 -0.00002 1.05315 D62 -1.03916 -0.00000 -0.00001 -0.00001 -0.00002 -1.03917 D63 1.86192 0.00000 -0.00001 -0.00001 -0.00002 1.86190 D64 -1.28301 -0.00000 -0.00002 -0.00000 -0.00002 -1.28303 D65 -2.25662 -0.00000 -0.00001 -0.00001 -0.00002 -2.25664 D66 0.88163 -0.00000 -0.00002 -0.00000 -0.00002 0.88161 D67 -0.17297 0.00000 -0.00001 -0.00000 -0.00002 -0.17299 D68 2.96528 -0.00000 -0.00002 -0.00000 -0.00002 2.96526 D69 0.00760 0.00000 0.00001 -0.00000 0.00000 0.00760 D70 3.14043 0.00000 0.00001 -0.00000 0.00001 3.14044 D71 -3.13517 0.00000 -0.00000 -0.00000 -0.00000 -3.13517 D72 -0.00234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D73 3.14047 -0.00000 -0.00001 0.00000 -0.00001 3.14047 D74 0.00767 -0.00000 -0.00000 -0.00000 -0.00001 0.00766 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13276 0.00000 0.00000 0.00000 0.00000 -3.13276 D77 3.13595 0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 0.00000 -0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D84 -0.00701 -0.00000 -0.00000 0.00000 -0.00000 -0.00701 D85 0.00516 0.00000 0.00000 -0.00000 0.00000 0.00516 D86 -3.12664 -0.00000 -0.00000 0.00000 -0.00000 -3.12664 D87 3.13890 0.00000 0.00001 -0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95717 0.00000 0.00001 0.00000 0.00001 -2.95716 D90 0.18449 0.00000 0.00001 0.00001 0.00001 0.18450 D91 0.19258 0.00000 0.00001 0.00001 0.00001 0.19259 D92 -2.94894 -0.00000 0.00000 0.00001 0.00001 -2.94893 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 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 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 -0.00070 D99 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 -0.00000 0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 0.00000 -0.00000 0.02108 D103 0.00804 -0.00000 -0.00000 0.00000 -0.00000 0.00804 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12059 D105 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 -0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 -0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 -0.00000 0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D111 3.12438 -0.00000 -0.00000 0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01067 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13411 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 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 0.000205 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.332526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550543 2.613071 2 9 0 -3.555520 -0.924492 1.740364 3 9 0 -6.938723 -0.986761 -1.491371 4 8 0 -0.783474 0.306955 -1.221725 5 7 0 -2.203957 2.004660 0.784583 6 7 0 1.569247 -1.036897 0.238650 7 7 0 -1.994812 2.742640 -0.325192 8 7 0 -3.829941 3.466249 0.764843 9 7 0 8.696935 0.780152 -1.731260 10 6 0 -1.506683 -0.179435 -0.116621 11 6 0 -0.867545 -1.537784 0.291040 12 6 0 -1.387878 0.834093 1.047039 13 6 0 -2.976263 -0.397491 -0.489797 14 6 0 -0.783493 -2.491097 -0.903677 15 6 0 0.498767 -1.349434 0.899630 16 6 0 -3.934641 -0.764439 0.453119 17 6 0 -3.420265 -0.237463 -1.803055 18 6 0 2.669164 -0.932603 1.066608 19 6 0 -5.270055 -0.968564 0.152832 20 6 0 -4.752014 -0.433263 -2.158152 21 6 0 -3.306815 2.438542 1.412989 22 6 0 2.416285 -1.173638 2.389636 23 6 0 -5.651799 -0.795545 -1.168991 24 6 0 3.973957 -0.574163 0.479405 25 6 0 -2.993669 3.608024 -0.292516 26 6 0 5.158126 -0.666338 1.223101 27 6 0 4.034364 -0.132114 -0.848508 28 6 0 6.375395 -0.316870 0.660543 29 6 0 5.247185 0.218363 -1.422447 30 6 0 6.421059 0.127654 -0.666465 31 6 0 7.681727 0.489071 -1.256186 32 1 0 -1.519433 -1.969352 1.057733 33 1 0 -0.343572 1.144355 1.131973 34 1 0 -1.718986 0.407354 1.993662 35 1 0 -0.125223 -2.073239 -1.666067 36 1 0 -1.773569 -2.651013 -1.336571 37 1 0 -0.383506 -3.455317 -0.583066 38 1 0 -1.026601 1.241792 -1.341625 39 1 0 -2.695046 0.039493 -2.559114 40 1 0 -5.980307 -1.249136 0.920307 41 1 0 -5.093569 -0.310050 -3.178686 42 1 0 -3.674885 1.985468 2.323049 43 1 0 3.095588 -1.143296 3.228600 44 1 0 -3.115217 4.364807 -1.054092 45 1 0 5.135379 -1.024789 2.246401 46 1 0 3.117521 -0.064963 -1.422051 47 1 0 7.289585 -0.391398 1.238446 48 1 0 5.290863 0.562632 -2.449611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445138 0.000000 3 F 8.740851 4.679107 0.000000 4 O 4.531206 4.239654 6.295514 0.000000 5 N 4.975490 3.364546 6.045376 2.987515 0.000000 6 N 2.561245 5.341443 8.682225 3.077975 4.877108 7 N 5.885770 4.488896 6.301639 2.864205 1.349057 8 N 7.045036 4.506168 5.880844 4.817525 2.186425 9 N 9.345237 12.848372 15.737005 9.505878 11.254259 10 C 3.802571 2.863780 5.661163 1.407430 2.463459 11 C 2.834449 3.114784 6.351363 2.387171 3.818179 12 C 3.569784 2.876106 6.369530 2.406339 1.450895 13 C 4.990128 2.363659 4.129343 2.416669 2.826806 14 C 3.953238 4.138761 6.363589 2.816070 5.007971 15 C 1.744558 4.162290 7.820785 2.981261 4.309049 16 C 5.225265 1.351425 3.585384 3.725968 3.282232 17 C 6.219607 3.611942 3.610837 2.754451 3.633510 18 C 2.535012 6.261047 9.942720 4.323619 5.696873 19 C 6.536655 2.337056 2.342687 4.862691 4.317422 20 C 7.373749 4.107473 2.352159 4.144168 4.593012 21 C 5.820223 3.388071 5.775705 4.225237 1.341433 22 C 1.715279 6.012161 10.129822 5.047033 5.833045 23 C 7.480535 3.588225 1.340398 4.991880 4.852341 24 C 3.981055 7.642367 11.096881 5.128680 6.701499 25 C 7.009109 4.999198 6.173553 4.079883 2.086759 26 C 4.698481 8.732802 12.401805 6.498237 7.843902 27 C 4.972888 8.058316 11.025077 4.852179 6.793338 28 C 6.073750 10.007911 13.503526 7.428425 8.888766 29 C 6.290311 9.423221 12.245546 6.034649 7.973792 30 C 6.755956 10.316587 13.431536 7.228123 8.945367 31 C 8.189652 11.715511 14.696630 8.467230 10.207277 32 H 2.789404 2.388173 6.068947 3.304412 4.041777 33 H 3.266404 3.868705 7.410776 2.536660 2.078903 34 H 3.217460 2.282724 6.429204 3.350221 2.061179 35 H 4.400473 4.968937 6.901791 2.509194 5.191924 36 H 4.818620 3.952690 5.428859 3.121387 5.134182 37 H 3.891823 4.676011 7.063261 3.836998 5.915729 38 H 5.159578 4.537276 6.319973 0.973348 2.547331 39 H 6.418928 4.489454 4.494670 2.348245 3.909394 40 H 6.954127 2.580209 2.608369 5.832392 4.986625 41 H 8.326049 5.190393 2.590282 4.773606 5.423582 42 H 5.677779 2.970124 5.834088 4.872688 2.128585 43 H 2.451420 6.819088 11.090087 6.079124 6.630839 44 H 7.964959 5.998294 6.591638 4.683085 3.127525 45 H 4.424148 8.706197 12.639475 6.988151 8.073433 46 H 4.904786 7.434322 10.098642 3.923802 6.121332 47 H 6.774657 10.869794 14.500038 8.468437 9.801757 48 H 7.116454 9.900804 12.364530 6.202471 8.289257 6 7 8 9 10 6 N 0.000000 7 N 5.225450 0.000000 8 N 7.050278 2.253771 0.000000 9 N 7.614864 10.960923 13.052520 0.000000 10 C 3.212911 2.969898 4.411974 10.375051 0.000000 11 C 2.488290 4.469060 5.834434 10.046980 1.555570 12 C 3.591474 2.427744 3.601604 10.460656 1.547727 13 C 4.647702 3.294050 4.151069 11.797951 1.531821 14 C 2.992489 5.403142 6.895997 10.063026 2.546811 15 C 1.296341 4.946028 6.476626 8.869424 2.534461 16 C 5.514799 4.082684 4.243449 12.911777 2.561604 17 C 5.450035 3.618979 4.525419 12.160067 2.551318 18 C 1.380655 6.098949 7.853618 6.862625 4.405109 19 C 6.840182 4.972802 4.702771 14.201572 3.854647 20 C 6.787295 4.587839 4.959871 13.510324 3.842455 21 C 6.101944 2.198886 1.322851 12.519049 3.526186 22 C 2.315797 6.493481 7.948826 7.761808 4.760193 23 C 7.360924 5.157936 5.022128 14.445938 4.320771 24 C 2.460633 6.875664 8.792452 5.387740 5.527067 25 C 6.532811 1.321996 1.355529 12.113508 4.072703 26 C 3.739854 8.073590 9.903212 4.831538 6.815541 27 C 2.842068 6.699927 8.797636 4.832293 5.589374 28 C 4.878062 8.966194 10.884472 3.509093 7.921491 29 C 4.226363 7.747416 9.885707 3.508811 6.890439 30 C 5.071045 8.819381 10.875562 2.595989 7.952718 31 C 6.474992 9.979014 12.060955 1.158047 9.282908 32 H 3.328710 4.933694 5.913543 10.941318 2.140812 33 H 3.035582 2.721109 4.204848 9.490075 2.159684 34 H 3.997300 3.302533 3.914456 11.068218 2.200611 35 H 2.751941 5.337227 7.093672 9.272356 2.809930 36 H 4.032507 5.492115 6.787157 11.025431 2.769153 37 H 3.215154 6.409171 7.848748 10.085235 3.494353 38 H 3.798436 2.055021 4.152605 9.742284 1.936750 39 H 5.212513 3.575995 4.907070 11.446011 2.725052 40 H 7.583236 5.776653 5.184892 15.052251 4.715167 41 H 7.523271 5.202273 5.604338 13.909048 4.717950 42 H 6.401588 3.226319 2.155170 13.074868 3.916618 43 H 3.358696 7.324077 8.676460 7.724956 5.770653 44 H 7.265933 2.101911 2.150991 12.362655 4.910842 45 H 4.092494 8.464409 10.136143 5.635981 7.100386 46 H 2.469765 5.934785 8.094392 5.651521 4.806300 47 H 5.842819 9.923063 11.779202 3.488885 8.902554 48 H 4.861653 7.895989 10.097166 3.487789 7.224966 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530144 0.000000 14 C 1.530758 3.902238 3.059857 0.000000 15 C 1.507537 2.889455 3.861676 2.489880 0.000000 16 C 3.167240 3.064971 1.393638 3.840830 4.494074 17 C 3.548584 3.660856 1.395490 3.583338 4.888742 18 C 3.670975 4.425064 5.880441 4.269867 2.216360 19 C 4.441307 4.372697 2.449607 4.854231 5.829415 20 C 4.723094 4.816312 2.436797 4.643011 6.144926 21 C 4.797914 2.527943 3.431172 6.002953 5.393955 22 C 3.914108 4.506130 6.162233 4.777048 2.434727 23 C 5.056846 5.074202 2.788950 5.161946 6.512714 24 C 4.940059 5.572671 7.019695 5.312332 3.585327 25 C 5.598239 3.473855 4.010408 6.515956 6.180187 26 C 6.159290 6.718070 8.317126 6.569305 4.720262 27 C 5.225245 5.824720 7.024813 5.364661 4.127747 28 C 7.354409 7.857640 9.422489 7.643541 5.971440 29 C 6.588627 7.106444 8.299049 6.631694 5.513392 30 C 7.537522 8.025874 9.413642 7.669400 6.301427 31 C 8.921440 9.363847 10.722225 8.981403 7.721564 32 H 1.095001 2.806550 2.643474 2.158924 2.117174 33 H 2.859298 1.092727 3.455212 4.189739 2.642442 34 H 2.721661 1.089878 2.897601 4.203658 3.033421 35 H 2.160560 4.172268 3.510010 1.090488 2.737893 36 H 2.170087 4.239849 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010161 1.092017 2.722414 38 H 3.227528 2.449991 2.685897 3.766346 3.750257 39 H 3.735096 3.917196 2.133568 3.577484 4.908409 40 H 5.159422 5.044433 3.426072 5.645907 6.479884 41 H 5.604071 5.735674 3.423558 5.339419 6.999086 42 H 4.942017 2.860816 3.752155 6.229892 5.528750 43 H 4.948869 5.363837 7.158916 5.825766 3.494291 44 H 6.457708 4.456949 4.797626 7.243134 7.037788 45 H 6.334169 6.888163 8.583649 6.863388 4.839148 46 H 4.580899 5.215682 6.173644 4.623067 3.727994 47 H 8.291595 8.765662 10.410308 8.612318 6.866428 48 H 7.060375 7.543596 8.550327 6.972301 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634371 6.767520 0.000000 19 C 1.383897 2.789575 7.991713 0.000000 20 C 2.756178 1.392117 8.106929 2.428078 0.000000 21 C 3.402148 4.185310 6.870001 4.129247 4.805093 22 C 6.652202 7.247095 1.368375 8.007819 8.521446 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910929 7.745805 1.475049 9.258183 9.116969 25 C 4.534296 4.153491 7.384591 5.130831 4.785852 26 C 9.125837 9.106609 2.508051 10.487315 10.473685 27 C 8.099327 7.516232 2.484396 9.395454 8.888549 28 C 10.321830 10.101018 3.778910 11.674715 11.479452 29 C 9.422821 8.687768 3.763815 10.700590 10.047381 30 C 10.454177 9.913465 4.266662 11.770943 11.286156 31 C 11.808175 11.139171 5.704587 13.109489 12.500487 32 H 2.765972 3.846649 4.315005 3.985924 4.811556 33 H 4.123120 4.471001 3.659864 5.449164 5.722602 34 H 2.942023 4.210131 4.680895 4.229882 5.209939 35 H 4.551435 3.774405 4.071506 5.567584 4.933443 36 H 3.381181 2.958790 5.335361 4.156245 3.803229 37 H 4.574392 4.589647 4.290023 5.532075 5.540539 38 H 3.962671 2.851445 4.917953 5.012582 4.165481 39 H 3.355063 1.083638 6.547181 3.873177 2.148345 40 H 2.153589 3.872209 8.656498 1.082680 3.413395 41 H 3.839217 2.167389 8.869617 3.400558 1.083203 42 H 3.335582 4.693718 7.095122 3.997589 5.204963 43 H 7.567757 8.282175 2.213694 8.914868 9.544952 44 H 5.408540 4.672782 8.125207 5.877486 5.188404 45 H 9.249265 9.498264 2.735439 10.614106 10.840228 46 H 7.330656 6.551150 2.673433 8.581853 7.912464 47 H 11.257848 11.134420 4.655182 12.619677 12.511545 48 H 9.762012 8.771655 4.633878 10.984091 10.096343 21 22 23 24 25 21 C 0.000000 22 C 6.837803 0.000000 23 C 4.756563 8.826140 0.000000 24 C 7.934583 2.536670 9.768387 0.000000 25 C 2.091530 7.702326 5.217786 8.162987 0.000000 26 C 9.018401 3.022557 11.072184 1.401369 9.328399 27 C 8.100342 3.766767 9.714144 1.400860 7.980664 28 C 10.094734 4.404357 12.174962 2.421965 10.202572 29 C 9.281153 4.948094 10.948976 2.422034 8.982105 30 C 10.212534 5.203012 12.118528 2.791751 10.044397 31 C 11.474885 6.616759 13.395549 4.229693 11.163360 32 H 4.769746 4.230484 4.838654 5.697222 5.924835 33 H 3.245720 3.817278 6.102042 4.692569 3.888682 34 H 2.642746 4.444862 5.188098 5.972097 4.134697 35 H 6.321335 4.870039 5.694086 4.863492 6.510865 36 H 5.984522 5.798460 4.302500 6.375353 6.461753 37 H 6.875140 4.677803 5.930649 5.330794 7.535792 38 H 3.770873 5.622284 5.056975 5.623115 3.251006 39 H 4.680524 7.217168 3.372257 7.354235 4.238049 40 H 4.581405 8.524517 2.163060 9.986859 5.829490 41 H 5.641873 9.388818 2.141541 9.781176 5.300081 42 H 1.081185 6.861978 4.882271 8.273785 3.152447 43 H 7.557564 1.079923 9.796761 2.941686 8.488366 44 H 3.135873 8.551675 5.751233 8.775045 1.080506 45 H 9.162962 2.726930 11.317272 2.161999 9.694868 46 H 7.455004 4.031111 8.803338 2.146696 7.218956 47 H 10.969171 5.068155 13.169605 3.406309 11.139324 48 H 9.610348 5.890344 11.100742 3.406712 9.086305 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805511 6.152549 8.075689 7.531567 8.391764 33 H 5.792718 4.971720 6.892165 6.216034 7.073067 34 H 7.002946 6.439720 8.235333 7.760996 8.568246 35 H 6.183886 4.662461 7.124323 5.845815 6.978320 36 H 7.651095 6.349421 8.708748 7.584963 8.678822 37 H 6.461449 5.534592 7.555074 6.775334 7.690692 38 H 6.962013 5.267272 7.824810 6.357226 7.560739 39 H 8.745036 6.945544 9.631515 8.025150 9.310922 40 H 11.157779 10.230840 12.393545 11.562812 12.578047 41 H 11.162433 9.422344 12.094497 10.502132 11.793621 42 H 9.287844 8.600899 10.443793 9.836399 10.691901 43 H 2.916089 4.304253 4.246766 5.302425 5.276893 44 H 9.947172 8.448732 10.720531 9.341223 10.442426 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398697 3.329164 0.000000 34 H 9.946939 2.562132 1.782539 0.000000 35 H 8.226901 3.061650 4.269615 4.699685 0.000000 36 H 9.963393 2.502387 4.747991 4.521841 1.777480 37 H 9.003292 2.488100 4.909168 4.831487 1.774751 38 H 8.741216 4.038719 2.568017 3.507111 3.450677 39 H 10.467911 4.301059 4.513788 4.670738 3.444583 40 H 13.943086 4.520730 6.127511 4.696265 6.453718 41 H 12.943832 5.785757 6.577199 6.217368 5.484643 42 H 12.000949 4.678420 3.636452 2.534656 6.707179 43 H 6.618957 5.166571 4.632172 5.206699 5.932638 44 H 11.473280 6.864977 4.778306 5.186492 7.124816 45 H 4.587349 6.825808 5.997169 7.006942 6.639322 46 H 4.600699 5.592618 4.468182 5.939864 3.822056 47 H 2.674358 8.951055 7.786845 9.075391 8.139052 48 H 2.673183 8.067995 6.701716 8.300890 6.074187 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963827 4.801231 0.000000 39 H 3.095570 4.632675 2.389877 0.000000 40 H 4.975481 6.200931 5.988344 4.955792 0.000000 41 H 4.460482 6.230140 4.724747 2.501792 4.297665 42 H 6.205223 6.991483 4.582172 5.346253 4.212520 43 H 6.842711 5.654939 6.600610 8.272126 9.365431 44 H 7.148535 8.296894 3.768052 4.598911 6.604798 45 H 7.950840 6.661189 7.482066 9.248850 11.196756 46 H 5.533329 4.945259 4.346013 5.923662 9.468864 47 H 9.689032 8.460604 8.859065 10.691117 13.301390 48 H 7.840445 7.199053 6.449748 8.003775 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127900 0.000000 43 H 10.431199 7.513222 0.000000 44 H 5.502914 4.168880 9.341025 0.000000 45 H 11.600595 9.310654 2.267047 10.392946 0.000000 46 H 8.400467 8.022894 4.774080 7.655408 4.295411 47 H 13.147630 11.271445 4.702730 11.667781 2.461252 48 H 10.446509 10.256091 6.322302 9.330926 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617384 0.0598212 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6613351879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-100102.chk" B after Tr= -0.000001 0.000002 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2402 727. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000701 -0.000003228 -0.000002016 2 9 0.000000487 -0.000002397 -0.000000172 3 9 -0.000000264 0.000001271 0.000000636 4 8 -0.000000543 0.000001353 0.000000512 5 7 0.000000089 -0.000001213 0.000003085 6 7 0.000000113 -0.000000095 -0.000001459 7 7 -0.000000275 0.000000269 0.000004010 8 7 -0.000000134 -0.000001112 0.000005145 9 7 -0.000000432 0.000002702 -0.000001136 10 6 0.000000148 0.000000035 0.000000285 11 6 0.000000261 -0.000000455 -0.000001482 12 6 0.000000208 -0.000001236 0.000001443 13 6 -0.000000018 0.000000178 0.000000377 14 6 -0.000000024 0.000000986 -0.000002733 15 6 0.000000363 -0.000001083 -0.000001670 16 6 0.000000109 -0.000000998 0.000000277 17 6 -0.000000529 0.000002071 0.000000578 18 6 0.000000291 -0.000001141 -0.000001839 19 6 0.000000094 -0.000000582 0.000000202 20 6 -0.000000563 0.000002230 0.000000816 21 6 0.000000229 -0.000002093 0.000003918 22 6 0.000000727 -0.000002724 -0.000001905 23 6 -0.000000180 0.000000996 0.000000474 24 6 0.000000162 -0.000000317 -0.000001588 25 6 -0.000000379 0.000000121 0.000005336 26 6 0.000000339 -0.000001109 -0.000001994 27 6 -0.000000245 0.000001316 -0.000001025 28 6 0.000000203 -0.000000361 -0.000001836 29 6 -0.000000380 0.000002123 -0.000000930 30 6 -0.000000134 0.000001239 -0.000001362 31 6 -0.000000425 0.000002178 -0.000001171 32 1 0.000000391 -0.000001407 -0.000001957 33 1 0.000000197 -0.000001498 0.000001608 34 1 0.000000411 -0.000002539 0.000001036 35 1 -0.000000242 0.000002005 -0.000002387 36 1 -0.000000162 0.000001502 -0.000002717 37 1 0.000000081 0.000000670 -0.000004021 38 1 -0.000000339 0.000001555 0.000001961 39 1 -0.000000624 0.000002896 0.000000832 40 1 0.000000334 -0.000001603 0.000000063 41 1 -0.000000760 0.000003472 0.000001013 42 1 0.000000395 -0.000003163 0.000003510 43 1 0.000000933 -0.000003753 -0.000002043 44 1 -0.000000589 0.000001019 0.000006216 45 1 0.000000626 -0.000002403 -0.000002428 46 1 -0.000000338 0.000001954 -0.000000737 47 1 0.000000336 -0.000001002 -0.000002201 48 1 -0.000000653 0.000003370 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000043 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= -1.50D-11 DEPred=-2.33D-11 R= 6.43D-01 Trust test= 6.43D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.69197317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 -0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 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2.10963 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08540 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.266716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550561 2.613069 2 9 0 -3.555512 -0.924513 1.740369 3 9 0 -6.938732 -0.986771 -1.491347 4 8 0 -0.783483 0.306945 -1.221735 5 7 0 -2.203951 2.004665 0.784565 6 7 0 1.569245 -1.036889 0.238651 7 7 0 -1.994791 2.742644 -0.325207 8 7 0 -3.829925 3.466265 0.764811 9 7 0 8.696936 0.780161 -1.731251 10 6 0 -1.506686 -0.179440 -0.116625 11 6 0 -0.867545 -1.537786 0.291040 12 6 0 -1.387880 0.834094 1.047031 13 6 0 -2.976268 -0.397499 -0.489793 14 6 0 -0.783493 -2.491102 -0.903675 15 6 0 0.498767 -1.349435 0.899630 16 6 0 -3.934639 -0.764455 0.453127 17 6 0 -3.420278 -0.237461 -1.803047 18 6 0 2.669163 -0.932603 1.066608 19 6 0 -5.270055 -0.968581 0.152846 20 6 0 -4.752030 -0.433262 -2.158138 21 6 0 -3.306810 2.438554 1.412962 22 6 0 2.416286 -1.173649 2.389635 23 6 0 -5.651807 -0.795554 -1.168974 24 6 0 3.973955 -0.574159 0.479408 25 6 0 -2.993641 3.608036 -0.292539 26 6 0 5.158127 -0.666357 1.223097 27 6 0 4.034361 -0.132084 -0.848497 28 6 0 6.375396 -0.316886 0.660542 29 6 0 5.247181 0.218395 -1.422434 30 6 0 6.421058 0.127664 -0.666458 31 6 0 7.681726 0.489082 -1.256178 32 1 0 -1.519432 -1.969354 1.057734 33 1 0 -0.343572 1.144350 1.131970 34 1 0 -1.718997 0.407361 1.993653 35 1 0 -0.125215 -2.073249 -1.666061 36 1 0 -1.773567 -2.651011 -1.336576 37 1 0 -0.383515 -3.455324 -0.583060 38 1 0 -1.026597 1.241786 -1.341629 39 1 0 -2.695065 0.039502 -2.559108 40 1 0 -5.980302 -1.249159 0.920323 41 1 0 -5.093591 -0.310042 -3.178668 42 1 0 -3.674893 1.985483 2.323019 43 1 0 3.095592 -1.143315 3.228598 44 1 0 -3.115178 4.364820 -1.054116 45 1 0 5.135381 -1.024829 2.246390 46 1 0 3.117516 -0.064916 -1.422035 47 1 0 7.289588 -0.391433 1.238439 48 1 0 5.290858 0.562684 -2.449591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445130 0.000000 3 F 8.740849 4.679107 0.000000 4 O 4.531219 4.239657 6.295513 0.000000 5 N 4.975509 3.364574 6.045380 2.987511 0.000000 6 N 2.561245 5.341434 8.682228 3.077978 4.877098 7 N 5.885783 4.488930 6.301665 2.864203 1.349057 8 N 7.045058 4.506211 5.880855 4.817517 2.186425 9 N 9.345237 12.848367 15.737017 9.505887 11.254247 10 C 3.802579 2.863782 5.661164 1.407430 2.463460 11 C 2.834448 3.114775 6.351365 2.387171 3.818181 12 C 3.569801 2.876116 6.369527 2.406341 1.450895 13 C 4.990132 2.363660 4.129343 2.416669 2.826810 14 C 3.953231 4.138751 6.363596 2.816066 5.007971 15 C 1.744557 4.162280 7.820786 2.981266 4.309049 16 C 5.225262 1.351425 3.585384 3.725969 3.282249 17 C 6.219614 3.611942 3.610837 2.754449 3.633499 18 C 2.535012 6.261038 9.942722 4.323628 5.696870 19 C 6.536650 2.337056 2.342687 4.862691 4.317436 20 C 7.373753 4.107473 2.352159 4.144167 4.593005 21 C 5.820247 3.388107 5.775701 4.225230 1.341433 22 C 1.715280 6.012153 10.129823 5.047047 5.833054 23 C 7.480534 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642359 11.096886 5.128689 6.701491 25 C 7.009125 4.999241 6.173584 4.079878 2.086759 26 C 4.698480 8.732795 12.401809 6.498250 7.843906 27 C 4.972888 8.058308 11.025086 4.852182 6.793314 28 C 6.073749 10.007905 13.503532 7.428437 8.888767 29 C 6.290311 9.423214 12.245557 6.034653 7.973768 30 C 6.755956 10.316581 13.431545 7.228132 8.945355 31 C 8.189652 11.715505 14.696641 8.467239 10.207264 32 H 2.789401 2.388159 6.068946 3.304412 4.041784 33 H 3.266415 3.868708 7.410776 2.536670 2.078904 34 H 3.217486 2.282724 6.429189 3.350222 2.061178 35 H 4.400463 4.968933 6.901810 2.509197 5.191926 36 H 4.818617 3.952684 5.428866 3.121371 5.134178 37 H 3.891815 4.675991 7.063258 3.836998 5.915730 38 H 5.159584 4.537287 6.319987 0.973348 2.547322 39 H 6.418938 4.489454 4.494671 2.348241 3.909374 40 H 6.954119 2.580208 2.608369 5.832392 4.986645 41 H 8.326056 5.190393 2.590282 4.773604 5.423569 42 H 5.677808 2.970153 5.834066 4.872681 2.128586 43 H 2.451421 6.819082 11.090088 6.079139 6.630854 44 H 7.964973 5.998340 6.591681 4.683081 3.127525 45 H 4.424147 8.706190 12.639476 6.988166 8.073448 46 H 4.904786 7.434313 10.098651 3.923799 6.121296 47 H 6.774656 10.869789 14.500044 8.468451 9.801764 48 H 7.116454 9.900797 12.364543 6.202472 8.289224 6 7 8 9 10 6 N 0.000000 7 N 5.225434 0.000000 8 N 7.050267 2.253771 0.000000 9 N 7.614865 10.960899 13.052498 0.000000 10 C 3.212910 2.969903 4.411975 10.375054 0.000000 11 C 2.488290 4.469063 5.834439 10.046981 1.555570 12 C 3.591468 2.427744 3.601604 10.460653 1.547727 13 C 4.647703 3.294068 4.151075 11.797957 1.531822 14 C 2.992494 5.403144 6.896000 10.063030 2.546810 15 C 1.296341 4.946025 6.476628 8.869424 2.534463 16 C 5.514795 4.082715 4.243478 12.911779 2.561605 17 C 5.450042 3.618985 4.525405 12.160082 2.551318 18 C 1.380655 6.098939 7.853614 6.862625 4.405111 19 C 6.840179 4.972834 4.702800 14.201576 3.854648 20 C 6.787303 4.587851 4.959860 13.510341 3.842455 21 C 6.101937 2.198886 1.322852 12.519036 3.526185 22 C 2.315797 6.493483 7.948837 7.761807 4.760200 23 C 7.360926 5.157960 5.022138 14.445949 4.320771 24 C 2.460633 6.875646 8.792441 5.387740 5.527068 25 C 6.532796 1.321996 1.355529 12.113478 4.072709 26 C 3.739853 8.073584 9.903214 4.831538 6.815546 27 C 2.842069 6.699892 8.797605 4.832293 5.589371 28 C 4.878061 8.966183 10.884469 3.509093 7.921495 29 C 4.226365 7.747380 9.885674 3.508811 6.890437 30 C 5.071045 8.819358 10.875543 2.595988 7.952720 31 C 6.474993 9.978989 12.060933 1.158047 9.282910 32 H 3.328710 4.933702 5.913555 10.941318 2.140812 33 H 3.035571 2.721108 4.204848 9.490071 2.159685 34 H 3.997302 3.302533 3.914455 11.068222 2.200610 35 H 2.751939 5.337231 7.093675 9.272354 2.809934 36 H 4.032508 5.492114 6.787156 11.025431 2.769146 37 H 3.215169 6.409174 7.848751 10.085250 3.494352 38 H 3.798426 2.055015 4.152594 9.742278 1.936751 39 H 5.212525 3.575985 4.907040 11.446030 2.725051 40 H 7.583231 5.776689 5.184933 15.052252 4.715167 41 H 7.523282 5.202278 5.604317 13.909069 4.717951 42 H 6.401586 3.226319 2.155170 13.074863 3.916615 43 H 3.358696 7.324083 8.676476 7.724954 5.770661 44 H 7.265915 2.101911 2.150991 12.362617 4.910848 45 H 4.092492 8.464414 10.136158 5.635981 7.100392 46 H 2.469769 5.934737 8.094348 5.651521 4.806293 47 H 5.842818 9.923060 11.779207 3.488885 8.902560 48 H 4.861655 7.895943 10.097120 3.487789 7.224962 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902238 3.059859 0.000000 15 C 1.507537 2.889457 3.861677 2.489880 0.000000 16 C 3.167235 3.064973 1.393639 3.840826 4.494069 17 C 3.548590 3.660849 1.395490 3.583352 4.888749 18 C 3.670975 4.425065 5.880444 4.269867 2.216360 19 C 4.441305 4.372698 2.449607 4.854230 5.829412 20 C 4.723099 4.816305 2.436798 4.643024 6.144932 21 C 4.797917 2.527942 3.431171 6.002954 5.393958 22 C 3.914108 4.506140 6.162237 4.777045 2.434727 23 C 5.056848 5.074199 2.788950 5.161952 6.512715 24 C 4.940059 5.572670 7.019699 5.312335 3.585328 25 C 5.598244 3.473855 4.010426 6.515960 6.180186 26 C 6.159289 6.718077 8.317131 6.569300 4.720261 27 C 5.225248 5.824707 7.024815 5.364673 4.127749 28 C 7.354408 7.857645 9.422494 7.643538 5.971439 29 C 6.588630 7.106432 8.299052 6.631705 5.513394 30 C 7.537524 8.025871 9.413647 7.669404 6.301427 31 C 8.921441 9.363843 10.722230 8.981408 7.721564 32 H 1.095001 2.806553 2.643472 2.158924 2.117174 33 H 2.859295 1.092727 3.455214 4.189737 2.642438 34 H 2.721664 1.089878 2.897591 4.203661 3.033429 35 H 2.160560 4.172270 3.510022 1.090488 2.737888 36 H 2.170087 4.239845 2.691068 1.092347 3.443576 37 H 2.162241 4.697345 4.010158 1.092017 2.722419 38 H 3.227527 2.449986 2.685907 3.766345 3.750253 39 H 3.735105 3.917185 2.133567 3.577503 4.908419 40 H 5.159417 5.044436 3.426072 5.645903 6.479878 41 H 5.604079 5.735666 3.423559 5.339435 6.999094 42 H 4.942020 2.860817 3.752144 6.229893 5.528756 43 H 4.948869 5.363851 7.158922 5.825762 3.494292 44 H 6.457713 4.456950 4.797649 7.243138 7.037785 45 H 6.334165 6.888178 8.583653 6.863376 4.839145 46 H 4.580905 5.215659 6.173645 4.623088 3.727998 47 H 8.291593 8.765672 10.410314 8.612311 6.866427 48 H 7.060380 7.543578 8.550330 6.972317 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634368 6.767528 0.000000 19 C 1.383897 2.789575 7.991711 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402164 4.185290 6.870001 4.129260 4.805075 22 C 6.652200 7.247104 1.368375 8.007816 8.521453 23 C 2.362380 2.386050 8.617143 1.386679 1.385388 24 C 7.910927 7.745816 1.475049 9.258182 9.116980 25 C 4.534333 4.153493 7.384581 5.130872 4.785863 26 C 9.125835 9.106621 2.508050 10.487314 10.473695 27 C 8.099325 7.516243 2.484396 9.395454 8.888561 28 C 10.321829 10.101030 3.778910 11.674716 11.479464 29 C 9.422821 8.687780 3.763815 10.700592 10.047395 30 C 10.454177 9.913478 4.266662 11.770945 11.286170 31 C 11.808176 11.139185 5.704587 13.109492 12.500502 32 H 2.765964 3.846653 4.315004 3.985918 4.811559 33 H 4.123121 4.471001 3.659861 5.449165 5.722601 34 H 2.942014 4.210117 4.680904 4.229870 5.209924 35 H 4.551441 3.774431 4.071499 5.567593 4.933469 36 H 3.381177 2.958796 5.335360 4.156245 3.803237 37 H 4.574378 4.589656 4.290032 5.532063 5.540546 38 H 3.962684 2.851454 4.917948 5.012596 4.165492 39 H 3.355063 1.083638 6.547194 3.873177 2.148346 40 H 2.153589 3.872209 8.656492 1.082680 3.413395 41 H 3.839218 2.167389 8.869628 3.400558 1.083203 42 H 3.335585 4.693690 7.095128 3.997585 5.204932 43 H 7.567755 8.282185 2.213694 8.914866 9.544960 44 H 5.408582 4.672791 8.125193 5.877535 5.188423 45 H 9.249263 9.498274 2.735438 10.614104 10.840236 46 H 7.330654 6.551160 2.673434 8.581854 7.912476 47 H 11.257848 11.134433 4.655182 12.619677 12.511557 48 H 9.762012 8.771667 4.633878 10.984095 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837817 0.000000 23 C 4.756559 8.826142 0.000000 24 C 7.934577 2.536669 9.768392 0.000000 25 C 2.091530 7.702330 5.217814 8.162969 0.000000 26 C 9.018408 3.022556 11.072189 1.401369 9.328393 27 C 8.100319 3.766766 9.714151 1.400860 7.980626 28 C 10.094737 4.404357 12.174968 2.421965 10.202560 29 C 9.281129 4.948093 10.948985 2.422034 8.982065 30 C 10.212523 5.203011 12.118536 2.791751 10.044370 31 C 11.474872 6.616758 13.395559 4.229693 11.163330 32 H 4.769755 4.230483 4.838652 5.697222 5.924847 33 H 3.245721 3.817285 6.102042 4.692564 3.888681 34 H 2.642745 4.444880 5.188083 5.972104 4.134696 35 H 6.321338 4.870029 5.694104 4.863487 6.510871 36 H 5.984519 5.798458 4.302506 6.375353 6.461754 37 H 6.875141 4.677804 5.930647 5.330807 7.535796 38 H 3.770862 5.622286 5.056988 5.623109 3.250999 39 H 4.680494 7.217181 3.372257 7.354250 4.238032 40 H 4.581428 8.524510 2.163060 9.986855 5.829539 41 H 5.641847 9.388827 2.141541 9.781190 5.300082 42 H 1.081185 6.861998 4.882250 8.273787 3.152447 43 H 7.557584 1.079923 9.796762 2.941684 8.488374 44 H 3.135873 8.551676 5.751273 8.775022 1.080506 45 H 9.162981 2.726930 11.317274 2.161999 9.694875 46 H 7.454968 4.031110 8.803346 2.146696 7.218905 47 H 10.969182 5.068155 13.169611 3.406309 11.139320 48 H 9.610313 5.890343 11.100753 3.406711 9.086252 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805508 6.152551 8.075687 7.531569 8.391764 33 H 5.792724 4.971702 6.892169 6.216019 7.073063 34 H 7.002960 6.439715 8.235345 7.760992 8.568250 35 H 6.183873 4.662467 7.124313 5.845821 6.978317 36 H 7.651089 6.349428 8.708743 7.584970 8.678823 37 H 6.461451 5.534619 7.555079 6.775360 7.690707 38 H 6.962014 5.267256 7.824809 6.357212 7.560733 39 H 8.745052 6.945560 9.631532 8.025167 9.310939 40 H 11.157774 10.230838 12.393542 11.562811 12.578046 41 H 11.162447 9.422360 12.094513 10.502151 11.793640 42 H 9.287859 8.600883 10.443804 9.836383 10.691898 43 H 2.916088 4.304251 4.246765 5.302422 5.276890 44 H 9.947160 8.448687 10.720513 9.341175 10.442392 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398693 3.329161 0.000000 34 H 9.946943 2.562137 1.782539 0.000000 35 H 8.226900 3.061649 4.269614 4.699689 0.000000 36 H 9.963394 2.502391 4.747985 4.521840 1.777480 37 H 9.003308 2.488095 4.909168 4.831490 1.774752 38 H 8.741210 4.038719 2.568016 3.507105 3.450682 39 H 10.467929 4.301065 4.513785 4.670724 3.444616 40 H 13.943086 4.520721 6.127512 4.696256 6.453724 41 H 12.943852 5.785761 6.577198 6.217352 5.484674 42 H 12.000944 4.678429 3.636455 2.534656 6.707181 43 H 6.618955 5.166569 4.632182 5.206721 5.932627 44 H 11.473243 6.864989 4.778304 5.186492 7.124822 45 H 4.587350 6.825802 5.997183 7.006964 6.639302 46 H 4.600699 5.592623 4.468154 5.939851 3.822075 47 H 2.674358 8.951052 7.786855 9.075408 8.139038 48 H 2.673182 8.067999 6.701695 8.300880 6.074200 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963819 4.801232 0.000000 39 H 3.095578 4.632693 2.389880 0.000000 40 H 4.975480 6.200915 5.988358 4.955792 0.000000 41 H 4.460493 6.230152 4.724757 2.501793 4.297665 42 H 6.205219 6.991484 4.582161 5.346220 4.212526 43 H 6.842709 5.654937 6.600615 8.272140 9.365425 44 H 7.148537 8.296899 3.768046 4.598898 6.604855 45 H 7.950829 6.661180 7.482072 9.248865 11.196749 46 H 5.533343 4.945298 4.345987 5.923676 9.468863 47 H 9.689024 8.460604 8.859068 10.691135 13.301386 48 H 7.840455 7.199087 6.449728 8.003791 11.902863 41 42 43 44 45 41 H 0.000000 42 H 6.127862 0.000000 43 H 10.431209 7.513249 0.000000 44 H 5.502924 4.168881 9.341030 0.000000 45 H 11.600606 9.310681 2.267049 10.392948 0.000000 46 H 8.400484 8.022866 4.774077 7.655351 4.295411 47 H 13.147646 11.271464 4.702730 11.667772 2.461253 48 H 10.446530 10.256064 6.322299 9.330864 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6603321353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2631 2174. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000892 -0.000002926 -0.000001789 2 9 0.000000560 -0.000002435 0.000000007 3 9 -0.000000215 0.000001281 0.000000632 4 8 -0.000000233 0.000001461 0.000000868 5 7 0.000000149 -0.000001170 0.000003176 6 7 0.000000089 -0.000000186 -0.000001748 7 7 -0.000000122 0.000000595 0.000003902 8 7 0.000000299 -0.000001266 0.000005754 9 7 -0.000000528 0.000002826 -0.000001075 10 6 -0.000000256 0.000000008 0.000000055 11 6 0.000000176 -0.000000460 -0.000001627 12 6 0.000000285 -0.000001705 0.000001522 13 6 0.000000054 0.000000456 0.000000512 14 6 -0.000000038 0.000001147 -0.000002703 15 6 0.000000280 -0.000001249 -0.000001719 16 6 0.000000088 -0.000000773 -0.000000093 17 6 -0.000000434 0.000001843 0.000000663 18 6 0.000000469 -0.000001097 -0.000001546 19 6 0.000000132 -0.000000634 0.000000311 20 6 -0.000000398 0.000002291 0.000000766 21 6 -0.000000402 -0.000001832 0.000003819 22 6 0.000000531 -0.000002900 -0.000002029 23 6 -0.000000396 0.000000960 0.000000556 24 6 0.000000122 -0.000000249 -0.000001583 25 6 -0.000000570 -0.000000301 0.000004861 26 6 0.000000288 -0.000001136 -0.000001940 27 6 -0.000000145 0.000001255 -0.000001034 28 6 0.000000273 -0.000000291 -0.000001897 29 6 -0.000000433 0.000002106 -0.000001067 30 6 -0.000000310 0.000001283 -0.000001192 31 6 -0.000000185 0.000001969 -0.000001298 32 1 0.000000385 -0.000001403 -0.000001902 33 1 0.000000219 -0.000001399 0.000001540 34 1 0.000000487 -0.000002601 0.000001084 35 1 -0.000000262 0.000001983 -0.000002419 36 1 -0.000000109 0.000001469 -0.000002678 37 1 0.000000135 0.000000646 -0.000004014 38 1 -0.000000459 0.000001541 0.000001832 39 1 -0.000000694 0.000002876 0.000000792 40 1 0.000000291 -0.000001581 0.000000040 41 1 -0.000000767 0.000003466 0.000000987 42 1 0.000000540 -0.000003154 0.000003391 43 1 0.000000820 -0.000003737 -0.000002049 44 1 -0.000000575 0.000001025 0.000006235 45 1 0.000000648 -0.000002315 -0.000002445 46 1 -0.000000380 0.000001925 -0.000000766 47 1 0.000000332 -0.000000944 -0.000002182 48 1 -0.000000631 0.000003333 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000087 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= -9.09D-12 DEPred=-1.27D-11 R= 7.18D-01 Trust test= 7.18D-01 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.70683525D-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: 0.18880 0.81120 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.984701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550557 2.613067 2 9 0 -3.555512 -0.924509 1.740367 3 9 0 -6.938730 -0.986765 -1.491353 4 8 0 -0.783481 0.306952 -1.221731 5 7 0 -2.203952 2.004663 0.784576 6 7 0 1.569246 -1.036891 0.238650 7 7 0 -1.994795 2.742646 -0.325195 8 7 0 -3.829935 3.466252 0.764823 9 7 0 8.696938 0.780153 -1.731254 10 6 0 -1.506685 -0.179436 -0.116624 11 6 0 -0.867545 -1.537785 0.291037 12 6 0 -1.387878 0.834093 1.047035 13 6 0 -2.976267 -0.397494 -0.489794 14 6 0 -0.783492 -2.491097 -0.903681 15 6 0 0.498767 -1.349435 0.899628 16 6 0 -3.934639 -0.764451 0.453124 17 6 0 -3.420275 -0.237456 -1.803048 18 6 0 2.669163 -0.932603 1.066607 19 6 0 -5.270054 -0.968576 0.152842 20 6 0 -4.752026 -0.433256 -2.158141 21 6 0 -3.306816 2.438543 1.412971 22 6 0 2.416285 -1.173648 2.389635 23 6 0 -5.651805 -0.795548 -1.168978 24 6 0 3.973956 -0.574160 0.479407 25 6 0 -2.993653 3.608030 -0.292527 26 6 0 5.158124 -0.666334 1.223104 27 6 0 4.034365 -0.132111 -0.848506 28 6 0 6.375394 -0.316866 0.660548 29 6 0 5.247186 0.218366 -1.422444 30 6 0 6.421059 0.127658 -0.666461 31 6 0 7.681728 0.489075 -1.256181 32 1 0 -1.519432 -1.969355 1.057729 33 1 0 -0.343570 1.144351 1.131971 34 1 0 -1.718990 0.407357 1.993658 35 1 0 -0.125216 -2.073241 -1.666067 36 1 0 -1.773567 -2.651006 -1.336581 37 1 0 -0.383513 -3.455319 -0.583069 38 1 0 -1.026597 1.241793 -1.341624 39 1 0 -2.695061 0.039507 -2.559109 40 1 0 -5.980302 -1.249154 0.920318 41 1 0 -5.093586 -0.310036 -3.178671 42 1 0 -3.674896 1.985467 2.323027 43 1 0 3.095589 -1.143313 3.228598 44 1 0 -3.115192 4.364815 -1.054103 45 1 0 5.135377 -1.024784 2.246404 46 1 0 3.117523 -0.064961 -1.422050 47 1 0 7.289584 -0.391393 1.238451 48 1 0 5.290865 0.562634 -2.449609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445129 0.000000 3 F 8.740848 4.679107 0.000000 4 O 4.531215 4.239656 6.295513 0.000000 5 N 4.975501 3.364566 6.045379 2.987512 0.000000 6 N 2.561245 5.341435 8.682227 3.077978 4.877100 7 N 5.885777 4.488921 6.301660 2.864204 1.349057 8 N 7.045049 4.506194 5.880841 4.817516 2.186425 9 N 9.345238 12.848368 15.737015 9.505886 11.254253 10 C 3.802575 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114777 6.351364 2.387171 3.818180 12 C 3.569793 2.876113 6.369528 2.406341 1.450895 13 C 4.990129 2.363660 4.129343 2.416668 2.826808 14 C 3.953234 4.138754 6.363594 2.816067 5.007971 15 C 1.744558 4.162281 7.820785 2.981265 4.309049 16 C 5.225261 1.351425 3.585384 3.725968 3.282244 17 C 6.219611 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261039 9.942721 4.323626 5.696870 19 C 6.536650 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144167 4.593007 21 C 5.820237 3.388091 5.775693 4.225229 1.341433 22 C 1.715279 6.012153 10.129822 5.047042 5.833049 23 C 7.480533 3.588225 1.340398 4.991880 4.852344 24 C 3.981055 7.642360 11.096884 5.128687 6.701493 25 C 7.009118 4.999226 6.173569 4.079877 2.086759 26 C 4.698480 8.732793 12.401808 6.498244 7.843896 27 C 4.972889 8.058312 11.025084 4.852186 6.793332 28 C 6.073749 10.007904 13.503530 7.428432 8.888760 29 C 6.290311 9.423218 12.245555 6.034656 7.973785 30 C 6.755956 10.316582 13.431543 7.228130 8.945360 31 C 8.189652 11.715506 14.696639 8.467238 10.207270 32 H 2.789402 2.388162 6.068944 3.304411 4.041781 33 H 3.266410 3.868708 7.410776 2.536666 2.078904 34 H 3.217474 2.282726 6.429195 3.350222 2.061178 35 H 4.400466 4.968935 6.901806 2.509196 5.191926 36 H 4.818619 3.952686 5.428864 3.121374 5.134179 37 H 3.891819 4.675996 7.063258 3.836998 5.915730 38 H 5.159580 4.537284 6.319984 0.973348 2.547325 39 H 6.418935 4.489454 4.494670 2.348243 3.909380 40 H 6.954119 2.580209 2.608369 5.832392 4.986640 41 H 8.326053 5.190393 2.590282 4.773604 5.423573 42 H 5.677797 2.970136 5.834060 4.872679 2.128586 43 H 2.451420 6.819081 11.090086 6.079135 6.630847 44 H 7.964967 5.998324 6.591664 4.683080 3.127525 45 H 4.424147 8.706187 12.639475 6.988158 8.073428 46 H 4.904787 7.434319 10.098650 3.923809 6.121326 47 H 6.774656 10.869786 14.500041 8.468445 9.801750 48 H 7.116455 9.900802 12.364541 6.202478 8.289251 6 7 8 9 10 6 N 0.000000 7 N 5.225438 0.000000 8 N 7.050270 2.253771 0.000000 9 N 7.614864 10.960909 13.052512 0.000000 10 C 3.212910 2.969902 4.411971 10.375054 0.000000 11 C 2.488290 4.469063 5.834434 10.046980 1.555570 12 C 3.591469 2.427744 3.601604 10.460655 1.547727 13 C 4.647703 3.294064 4.151066 11.797956 1.531821 14 C 2.992492 5.403144 6.895994 10.063026 2.546810 15 C 1.296341 4.946025 6.476626 8.869424 2.534462 16 C 5.514795 4.082708 4.243462 12.911779 2.561604 17 C 5.450041 3.618985 4.525399 12.160079 2.551318 18 C 1.380655 6.098940 7.853616 6.862625 4.405111 19 C 6.840179 4.972827 4.702782 14.201575 3.854647 20 C 6.787301 4.587850 4.959852 13.510337 3.842455 21 C 6.101938 2.198886 1.322852 12.519046 3.526181 22 C 2.315797 6.493480 7.948833 7.761808 4.760197 23 C 7.360926 5.157956 5.022125 14.445947 4.320771 24 C 2.460633 6.875651 8.792446 5.387740 5.527068 25 C 6.532800 1.321996 1.355529 12.113493 4.072704 26 C 3.739855 8.073576 9.903207 4.831538 6.815542 27 C 2.842067 6.699914 8.797628 4.832293 5.589376 28 C 4.878063 8.966179 10.884466 3.509093 7.921492 29 C 4.226363 7.747402 9.885698 3.508811 6.890441 30 C 5.071045 8.819366 10.875554 2.595989 7.952720 31 C 6.474992 9.978999 12.060946 1.158047 9.282910 32 H 3.328710 4.933700 5.913547 10.941318 2.140811 33 H 3.035573 2.721107 4.204850 9.490073 2.159684 34 H 3.997299 3.302533 3.914456 11.068220 2.200611 35 H 2.751939 5.337231 7.093670 9.272351 2.809934 36 H 4.032507 5.492115 6.787150 11.025429 2.769148 37 H 3.215165 6.409174 7.848745 10.085243 3.494352 38 H 3.798429 2.055018 4.152595 9.742281 1.936751 39 H 5.212523 3.575990 4.907040 11.446027 2.725052 40 H 7.583232 5.776681 5.184912 15.052252 4.715167 41 H 7.523279 5.202279 5.604312 13.909064 4.717950 42 H 6.401586 3.226319 2.155171 13.074871 3.916611 43 H 3.358696 7.324079 8.676472 7.724957 5.770658 44 H 7.265920 2.101911 2.150991 12.362635 4.910844 45 H 4.092495 8.464396 10.136139 5.635981 7.100387 46 H 2.469764 5.934774 8.094384 5.651521 4.806302 47 H 5.842819 9.923048 11.779196 3.488884 8.902555 48 H 4.861652 7.895975 10.097156 3.487790 7.224969 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059859 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840827 4.494069 17 C 3.548589 3.660851 1.395490 3.583348 4.888747 18 C 3.670975 4.425063 5.880443 4.269867 2.216360 19 C 4.441305 4.372698 2.449608 4.854231 5.829412 20 C 4.723098 4.816307 2.436798 4.643021 6.144930 21 C 4.797913 2.527943 3.431164 6.002949 5.393956 22 C 3.914108 4.506135 6.162234 4.777046 2.434727 23 C 5.056847 5.074201 2.788950 5.161951 6.512715 24 C 4.940059 5.572669 7.019698 5.312333 3.585328 25 C 5.598240 3.473855 4.010417 6.515955 6.180185 26 C 6.159291 6.718067 8.317128 6.569306 4.720262 27 C 5.225246 5.824718 7.024817 5.364662 4.127748 28 C 7.354409 7.857638 9.422491 7.643542 5.971440 29 C 6.588627 7.106442 8.299053 6.631695 5.513392 30 C 7.537523 8.025872 9.413646 7.669401 6.301427 31 C 8.921440 9.363845 10.722229 8.981404 7.721564 32 H 1.095001 2.806553 2.643471 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189736 2.642439 34 H 2.721664 1.089878 2.897596 4.203661 3.033425 35 H 2.160560 4.172269 3.510020 1.090488 2.737890 36 H 2.170087 4.239846 2.691069 1.092347 3.443576 37 H 2.162241 4.697345 4.010158 1.092017 2.722417 38 H 3.227527 2.449987 2.685905 3.766345 3.750254 39 H 3.735103 3.917189 2.133568 3.577498 4.908417 40 H 5.159418 5.044436 3.426072 5.645904 6.479879 41 H 5.604076 5.735669 3.423559 5.339431 6.999092 42 H 4.942015 2.860816 3.752139 6.229887 5.528752 43 H 4.948869 5.363845 7.158919 5.825763 3.494291 44 H 6.457709 4.456949 4.797638 7.243134 7.037785 45 H 6.334169 6.888161 8.583649 6.863389 4.839148 46 H 4.580899 5.215680 6.173650 4.623068 3.727995 47 H 8.291595 8.765660 10.410310 8.612319 6.866428 48 H 7.060376 7.543595 8.550333 6.972301 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634368 6.767526 0.000000 19 C 1.383897 2.789575 7.991711 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402152 4.185287 6.870002 4.129248 4.805071 22 C 6.652199 7.247101 1.368375 8.007815 8.521451 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910927 7.745813 1.475049 9.258182 9.116977 25 C 4.534318 4.153486 7.384584 5.130856 4.785853 26 C 9.125834 9.106617 2.508051 10.487313 10.473692 27 C 8.099328 7.516243 2.484396 9.395456 8.888560 28 C 10.321828 10.101027 3.778910 11.674714 11.479461 29 C 9.422823 8.687779 3.763815 10.700593 10.047393 30 C 10.454177 9.913476 4.266662 11.770944 11.286167 31 C 11.808176 11.139182 5.704587 13.109491 12.500499 32 H 2.765965 3.846651 4.315005 3.985918 4.811557 33 H 4.123121 4.471000 3.659860 5.449165 5.722601 34 H 2.942019 4.210123 4.680898 4.229876 5.209930 35 H 4.551440 3.774425 4.071501 5.567592 4.933463 36 H 3.381179 2.958795 5.335361 4.156246 3.803235 37 H 4.574382 4.589654 4.290030 5.532066 5.540544 38 H 3.962681 2.851453 4.917949 5.012593 4.165490 39 H 3.355063 1.083638 6.547191 3.873177 2.148345 40 H 2.153589 3.872209 8.656492 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335574 4.693689 7.095126 3.997574 5.204930 43 H 7.567754 8.282181 2.213694 8.914864 9.544957 44 H 5.408567 4.672782 8.125197 5.877517 5.188412 45 H 9.249260 9.498270 2.735439 10.614102 10.840233 46 H 7.330658 6.551161 2.673433 8.581856 7.912476 47 H 11.257845 11.134428 4.655182 12.619675 12.511553 48 H 9.762015 8.771667 4.633879 10.984097 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837812 0.000000 23 C 4.756551 8.826140 0.000000 24 C 7.934581 2.536670 9.768390 0.000000 25 C 2.091530 7.702328 5.217800 8.162976 0.000000 26 C 9.018399 3.022556 11.072187 1.401370 9.328386 27 C 8.100338 3.766767 9.714151 1.400860 7.980651 28 C 10.094732 4.404357 12.174966 2.421965 10.202558 29 C 9.281148 4.948095 10.948984 2.422034 8.982091 30 C 10.212531 5.203012 12.118534 2.791751 10.044382 31 C 11.474881 6.616759 13.395557 4.229693 11.163344 32 H 4.769748 4.230484 4.838651 5.697222 5.924841 33 H 3.245723 3.817281 6.102043 4.692564 3.888682 34 H 2.642746 4.444870 5.188090 5.972099 4.134697 35 H 6.321333 4.870032 5.694100 4.863487 6.510867 36 H 5.984514 5.798459 4.302505 6.375352 6.461749 37 H 6.875136 4.677805 5.930647 5.330803 7.535792 38 H 3.770863 5.622284 5.056986 5.623110 3.250999 39 H 4.680496 7.217178 3.372257 7.354247 4.238031 40 H 4.581413 8.524510 2.163060 9.986855 5.829521 41 H 5.641845 9.388824 2.141541 9.781187 5.300075 42 H 1.081185 6.861992 4.882244 8.273788 3.152447 43 H 7.557578 1.079923 9.796760 2.941685 8.488372 44 H 3.135873 8.551675 5.751256 8.775030 1.080506 45 H 9.162962 2.726928 11.317273 2.161999 9.694857 46 H 7.454999 4.031112 8.803346 2.146696 7.218944 47 H 10.969170 5.068154 13.169608 3.406309 11.139310 48 H 9.610343 5.890345 11.100752 3.406712 9.086290 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805511 6.152549 8.075689 7.531567 8.391764 33 H 5.792714 4.971716 6.892160 6.216031 7.073064 34 H 7.002947 6.439722 8.235334 7.760997 8.568248 35 H 6.183881 4.662457 7.124319 5.845811 6.978316 36 H 7.651095 6.349419 8.708748 7.584961 8.678821 37 H 6.461458 5.534601 7.555084 6.775343 7.690701 38 H 6.962008 5.267268 7.824805 6.357223 7.560736 39 H 8.745048 6.945559 9.631528 8.025165 9.310936 40 H 11.157773 10.230840 12.393541 11.562813 12.578046 41 H 11.162444 9.422357 12.094509 10.502148 11.793636 42 H 9.287849 8.600899 10.443797 9.836399 10.691904 43 H 2.916087 4.304254 4.246765 5.302426 5.276893 44 H 9.947156 8.448715 10.720513 9.341204 10.442407 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398694 3.329163 0.000000 34 H 9.946941 2.562136 1.782539 0.000000 35 H 8.226897 3.061649 4.269613 4.699688 0.000000 36 H 9.963391 2.502390 4.747986 4.521842 1.777480 37 H 9.003301 2.488096 4.909167 4.831489 1.774752 38 H 8.741213 4.038719 2.568014 3.507107 3.450681 39 H 10.467926 4.301063 4.513785 4.670729 3.444609 40 H 13.943086 4.520722 6.127513 4.696261 6.453723 41 H 12.943848 5.785759 6.577198 6.217358 5.484667 42 H 12.000951 4.678420 3.636457 2.534657 6.707176 43 H 6.618957 5.166569 4.632178 5.206710 5.932630 44 H 11.473260 6.864983 4.778305 5.186492 7.124818 45 H 4.587349 6.825807 5.997164 7.006943 6.639317 46 H 4.600700 5.592618 4.468179 5.939866 3.822053 47 H 2.674358 8.951055 7.786841 9.075392 8.139047 48 H 2.673183 8.067995 6.701714 8.300892 6.074184 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963820 4.801232 0.000000 39 H 3.095575 4.632688 2.389881 0.000000 40 H 4.975481 6.200919 5.988355 4.955792 0.000000 41 H 4.460490 6.230149 4.724756 2.501792 4.297665 42 H 6.205213 6.991477 4.582162 5.346222 4.212513 43 H 6.842710 5.654938 6.600612 8.272136 9.365424 44 H 7.148532 8.296894 3.768046 4.598896 6.604835 45 H 7.950841 6.661198 7.482061 9.248861 11.196748 46 H 5.533325 4.945267 4.346010 5.923677 9.468866 47 H 9.689032 8.460614 8.859060 10.691130 13.301385 48 H 7.840441 7.199062 6.449745 8.003791 11.902865 41 42 43 44 45 41 H 0.000000 42 H 6.127862 0.000000 43 H 10.431205 7.513242 0.000000 44 H 5.502915 4.168881 9.341029 0.000000 45 H 11.600603 9.310660 2.267043 10.392931 0.000000 46 H 8.400482 8.022893 4.774081 7.655393 4.295411 47 H 13.147642 11.271450 4.702729 11.667763 2.461252 48 H 10.446527 10.256090 6.322303 9.330907 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609057072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 5.72D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3373 2812. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000730 -0.000003191 -0.000001981 2 9 0.000000509 -0.000002429 -0.000000109 3 9 -0.000000310 0.000001274 0.000000625 4 8 -0.000000331 0.000001430 0.000000692 5 7 -0.000000066 -0.000001076 0.000002903 6 7 0.000000118 -0.000000246 -0.000001504 7 7 -0.000000354 0.000000102 0.000003929 8 7 -0.000000184 -0.000001290 0.000005353 9 7 -0.000000514 0.000002765 -0.000001091 10 6 -0.000000033 0.000000008 0.000000287 11 6 0.000000178 -0.000000377 -0.000001538 12 6 0.000000235 -0.000001407 0.000001478 13 6 -0.000000112 0.000000379 0.000000336 14 6 -0.000000030 0.000001027 -0.000002750 15 6 0.000000364 -0.000001058 -0.000001704 16 6 0.000000181 -0.000000831 0.000000151 17 6 -0.000000424 0.000001902 0.000000683 18 6 0.000000316 -0.000001093 -0.000001747 19 6 0.000000065 -0.000000627 0.000000182 20 6 -0.000000505 0.000002264 0.000000753 21 6 0.000000317 -0.000001992 0.000004013 22 6 0.000000699 -0.000002780 -0.000001919 23 6 -0.000000217 0.000000980 0.000000581 24 6 0.000000163 -0.000000309 -0.000001577 25 6 -0.000000146 0.000000111 0.000005283 26 6 0.000000360 -0.000001169 -0.000002017 27 6 -0.000000193 0.000001363 -0.000001065 28 6 0.000000179 -0.000000388 -0.000001944 29 6 -0.000000346 0.000002154 -0.000000876 30 6 -0.000000148 0.000001314 -0.000001342 31 6 -0.000000395 0.000002037 -0.000001200 32 1 0.000000416 -0.000001442 -0.000001900 33 1 0.000000167 -0.000001428 0.000001607 34 1 0.000000451 -0.000002617 0.000001023 35 1 -0.000000259 0.000001997 -0.000002394 36 1 -0.000000123 0.000001479 -0.000002693 37 1 0.000000114 0.000000653 -0.000004028 38 1 -0.000000428 0.000001550 0.000001870 39 1 -0.000000641 0.000002911 0.000000831 40 1 0.000000329 -0.000001600 0.000000078 41 1 -0.000000769 0.000003486 0.000000996 42 1 0.000000403 -0.000003131 0.000003432 43 1 0.000000890 -0.000003724 -0.000002052 44 1 -0.000000616 0.000001056 0.000006213 45 1 0.000000645 -0.000002428 -0.000002432 46 1 -0.000000360 0.000002001 -0.000000738 47 1 0.000000341 -0.000001034 -0.000002192 48 1 -0.000000668 0.000003425 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 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 0.000000313 RMS 0.000000065 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 3.05D-11 DEPred=-2.98D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.24635931D-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: 0.45712 0.54288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 -0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 -0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 -0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 -0.00000 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0.00000 0.00300 D80 -3.13697 -0.00000 -0.00000 0.00000 -0.00000 -3.13697 D81 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 -0.00000 -0.00000 0.00000 0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95716 0.00000 0.00001 0.00000 0.00001 -2.95715 D90 0.18450 0.00000 0.00001 0.00000 0.00001 0.18451 D91 0.19258 0.00000 0.00001 0.00000 0.00002 0.19260 D92 -2.94894 0.00000 0.00001 0.00000 0.00002 -2.94893 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 -0.00219 -0.00000 0.00000 -0.00000 0.00000 -0.00219 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 -0.00070 0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 0.00000 -3.13348 D102 0.02107 0.00000 0.00000 -0.00000 0.00000 0.02108 D103 0.00804 -0.00000 0.00000 -0.00000 0.00000 0.00804 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12059 D105 3.13519 -0.00000 -0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 0.00000 -0.00000 0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 0.00000 -0.00000 0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01067 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.314114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757909 -1.550546 2.613068 2 9 0 -3.555514 -0.924496 1.740367 3 9 0 -6.938728 -0.986769 -1.491355 4 8 0 -0.783480 0.306953 -1.221734 5 7 0 -2.203954 2.004662 0.784575 6 7 0 1.569246 -1.036892 0.238649 7 7 0 -1.994809 2.742641 -0.325201 8 7 0 -3.829936 3.466253 0.764835 9 7 0 8.696940 0.780149 -1.731251 10 6 0 -1.506684 -0.179435 -0.116626 11 6 0 -0.867544 -1.537783 0.291035 12 6 0 -1.387876 0.834095 1.047032 13 6 0 -2.976266 -0.397493 -0.489796 14 6 0 -0.783491 -2.491096 -0.903682 15 6 0 0.498767 -1.349433 0.899627 16 6 0 -3.934639 -0.764444 0.453124 17 6 0 -3.420273 -0.237464 -1.803052 18 6 0 2.669163 -0.932601 1.066607 19 6 0 -5.270055 -0.968570 0.152842 20 6 0 -4.752024 -0.433266 -2.158144 21 6 0 -3.306810 2.438547 1.412982 22 6 0 2.416283 -1.173640 2.389635 23 6 0 -5.651803 -0.795551 -1.168979 24 6 0 3.973956 -0.574161 0.479407 25 6 0 -2.993665 3.608026 -0.292525 26 6 0 5.158126 -0.666347 1.223101 27 6 0 4.034365 -0.132100 -0.848502 28 6 0 6.375396 -0.316880 0.660546 29 6 0 5.247186 0.218376 -1.422439 30 6 0 6.421061 0.127656 -0.666459 31 6 0 7.681730 0.489070 -1.256179 32 1 0 -1.519433 -1.969352 1.057728 33 1 0 -0.343569 1.144355 1.131964 34 1 0 -1.718984 0.407358 1.993656 35 1 0 -0.125216 -2.073240 -1.666068 36 1 0 -1.773566 -2.651007 -1.336581 37 1 0 -0.383510 -3.455318 -0.583069 38 1 0 -1.026602 1.241792 -1.341630 39 1 0 -2.695058 0.039494 -2.559113 40 1 0 -5.980303 -1.249144 0.920319 41 1 0 -5.093583 -0.310052 -3.178676 42 1 0 -3.674881 1.985474 2.323043 43 1 0 3.095586 -1.143300 3.228599 44 1 0 -3.115213 4.364808 -1.054102 45 1 0 5.135378 -1.024807 2.246398 46 1 0 3.117522 -0.064940 -1.422044 47 1 0 7.289587 -0.391418 1.238446 48 1 0 5.290866 0.562654 -2.449601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531213 4.239655 6.295513 0.000000 5 N 4.975493 3.364554 6.045379 2.987514 0.000000 6 N 2.561245 5.341438 8.682226 3.077980 4.877103 7 N 5.885774 4.488904 6.301647 2.864204 1.349057 8 N 7.045039 4.506179 5.880850 4.817523 2.186425 9 N 9.345237 12.848368 15.737016 9.505887 11.254257 10 C 3.802573 2.863781 5.661163 1.407430 2.463459 11 C 2.834448 3.114781 6.351362 2.387172 3.818179 12 C 3.569787 2.876109 6.369530 2.406340 1.450895 13 C 4.990126 2.363660 4.129343 2.416669 2.826807 14 C 3.953236 4.138761 6.363592 2.816067 5.007971 15 C 1.744558 4.162284 7.820783 2.981265 4.309048 16 C 5.225259 1.351425 3.585384 3.725968 3.282237 17 C 6.219607 3.611942 3.610836 2.754450 3.633507 18 C 2.535012 6.261040 9.942720 4.323627 5.696870 19 C 6.536647 2.337056 2.342687 4.862691 4.317426 20 C 7.373747 4.107473 2.352159 4.144168 4.593011 21 C 5.820225 3.388080 5.775707 4.225235 1.341433 22 C 1.715279 6.012152 10.129819 5.047041 5.833045 23 C 7.480529 3.588225 1.340398 4.991880 4.852343 24 C 3.981055 7.642360 11.096884 5.128689 6.701495 25 C 7.009112 4.999208 6.173562 4.079881 2.086759 26 C 4.698481 8.732795 12.401807 6.498247 7.843903 27 C 4.972888 8.058312 11.025085 4.852185 6.793329 28 C 6.073749 10.007906 13.503530 7.428435 8.888768 29 C 6.290311 9.423217 12.245556 6.034656 7.973784 30 C 6.755956 10.316582 13.431544 7.228132 8.945364 31 C 8.189652 11.715507 14.696640 8.467240 10.207274 32 H 2.789403 2.388168 6.068942 3.304412 4.041779 33 H 3.266408 3.868706 7.410777 2.536663 2.078904 34 H 3.217462 2.282725 6.429201 3.350221 2.061178 35 H 4.400469 4.968940 6.901804 2.509196 5.191926 36 H 4.818621 3.952694 5.428863 3.121376 5.134179 37 H 3.891822 4.676005 7.063257 3.836998 5.915729 38 H 5.159581 4.537280 6.319979 0.973348 2.547328 39 H 6.418931 4.489454 4.494670 2.348244 3.909389 40 H 6.954117 2.580209 2.608369 5.832392 4.986632 41 H 8.326049 5.190393 2.590282 4.773605 5.423579 42 H 5.677780 2.970132 5.834086 4.872686 2.128585 43 H 2.451420 6.819079 11.090083 6.079133 6.630841 44 H 7.964963 5.998305 6.591649 4.683083 3.127525 45 H 4.424148 8.706189 12.639473 6.988162 8.073439 46 H 4.904786 7.434318 10.098650 3.923805 6.121317 47 H 6.774657 10.869788 14.500041 8.468449 9.801761 48 H 7.116454 9.900801 12.364543 6.202477 8.289246 6 7 8 9 10 6 N 0.000000 7 N 5.225446 0.000000 8 N 7.050274 2.253771 0.000000 9 N 7.614865 10.960924 13.052518 0.000000 10 C 3.212912 2.969898 4.411974 10.375055 0.000000 11 C 2.488290 4.469060 5.834435 10.046980 1.555570 12 C 3.591469 2.427744 3.601604 10.460654 1.547727 13 C 4.647703 3.294054 4.151070 11.797957 1.531821 14 C 2.992491 5.403141 6.895998 10.063026 2.546810 15 C 1.296341 4.946027 6.476625 8.869424 2.534462 16 C 5.514797 4.082692 4.243457 12.911780 2.561604 17 C 5.450040 3.618980 4.525416 12.160080 2.551318 18 C 1.380655 6.098948 7.853615 6.862625 4.405111 19 C 6.840180 4.972811 4.702780 14.201576 3.854647 20 C 6.787300 4.587842 4.959869 13.510339 3.842455 21 C 6.101939 2.198886 1.322851 12.519046 3.526185 22 C 2.315797 6.493483 7.948826 7.761807 4.760195 23 C 7.360925 5.157943 5.022133 14.445948 4.320771 24 C 2.460633 6.875662 8.792448 5.387740 5.527068 25 C 6.532807 1.321996 1.355529 12.113508 4.072704 26 C 3.739854 8.073593 9.903214 4.831538 6.815544 27 C 2.842069 6.699919 8.797626 4.832293 5.589374 28 C 4.878062 8.966197 10.884474 3.509093 7.921494 29 C 4.226364 7.747408 9.885698 3.508811 6.890440 30 C 5.071045 8.819380 10.875558 2.595989 7.952720 31 C 6.474992 9.979013 12.060952 1.158047 9.282911 32 H 3.328710 4.933696 5.913545 10.941318 2.140811 33 H 3.035575 2.721110 4.204848 9.490071 2.159684 34 H 3.997295 3.302533 3.914455 11.068215 2.200611 35 H 2.751939 5.337229 7.093675 9.272352 2.809933 36 H 4.032506 5.492110 6.787156 11.025429 2.769149 37 H 3.215161 6.409171 7.848748 10.085240 3.494352 38 H 3.798435 2.055018 4.152602 9.742289 1.936750 39 H 5.212521 3.575992 4.907062 11.446028 2.725052 40 H 7.583233 5.776663 5.184904 15.052253 4.715167 41 H 7.523277 5.202274 5.604335 13.909066 4.717950 42 H 6.401583 3.226319 2.155171 13.074863 3.916617 43 H 3.358696 7.324081 8.676461 7.724956 5.770655 44 H 7.265929 2.101911 2.150991 12.362656 4.910843 45 H 4.092493 8.464417 10.136149 5.635981 7.100389 46 H 2.469767 5.934770 8.094376 5.651521 4.806298 47 H 5.842818 9.923070 11.779207 3.488885 8.902558 48 H 4.861654 7.895978 10.097153 3.487789 7.224967 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059859 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167238 3.064972 1.393638 3.840831 4.494070 17 C 3.548585 3.660854 1.395490 3.583343 4.888745 18 C 3.670975 4.425061 5.880442 4.269867 2.216360 19 C 4.441306 4.372698 2.449608 4.854233 5.829412 20 C 4.723094 4.816310 2.436797 4.643016 6.144927 21 C 4.797914 2.527943 3.431172 6.002953 5.393954 22 C 3.914108 4.506130 6.162233 4.777047 2.434727 23 C 5.056846 5.074202 2.788950 5.161950 6.512713 24 C 4.940059 5.572668 7.019698 5.312333 3.585327 25 C 5.598240 3.473855 4.010412 6.515955 6.180187 26 C 6.159290 6.718070 8.317129 6.569302 4.720261 27 C 5.225247 5.824713 7.024817 5.364666 4.127748 28 C 7.354408 7.857640 9.422493 7.643538 5.971440 29 C 6.588628 7.106437 8.299053 6.631698 5.513393 30 C 7.537523 8.025871 9.413647 7.669400 6.301427 31 C 8.921440 9.363844 10.722230 8.981404 7.721564 32 H 1.095001 2.806552 2.643470 2.158924 2.117174 33 H 2.859297 1.092727 3.455213 4.189737 2.642440 34 H 2.721661 1.089878 2.897598 4.203659 3.033419 35 H 2.160560 4.172268 3.510019 1.090488 2.737891 36 H 2.170087 4.239847 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722417 38 H 3.227528 2.449989 2.685902 3.766345 3.750257 39 H 3.735098 3.917193 2.133568 3.577489 4.908413 40 H 5.159420 5.044435 3.426072 5.645908 6.479879 41 H 5.604072 5.735673 3.423559 5.339424 6.999089 42 H 4.942017 2.860816 3.752153 6.229893 5.528748 43 H 4.948869 5.363838 7.158916 5.825765 3.494291 44 H 6.457708 4.456949 4.797631 7.243133 7.037788 45 H 6.334167 6.888167 8.583650 6.863382 4.839146 46 H 4.580902 5.215670 6.173648 4.623076 3.727996 47 H 8.291594 8.765665 10.410312 8.612313 6.866427 48 H 7.060378 7.543587 8.550332 6.972307 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634368 6.767525 0.000000 19 C 1.383897 2.789575 7.991711 0.000000 20 C 2.756178 1.392117 8.106934 2.428078 0.000000 21 C 3.402153 4.185305 6.869998 4.129253 4.805090 22 C 6.652197 7.247099 1.368375 8.007814 8.521448 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910928 7.745813 1.475049 9.258182 9.116977 25 C 4.534305 4.153490 7.384589 5.130842 4.785854 26 C 9.125835 9.106617 2.508050 10.487313 10.473692 27 C 8.099328 7.516242 2.484396 9.395456 8.888559 28 C 10.321829 10.101027 3.778910 11.674715 11.479461 29 C 9.422823 8.687779 3.763815 10.700594 10.047393 30 C 10.454177 9.913476 4.266661 11.770945 11.286168 31 C 11.808177 11.139183 5.704587 13.109492 12.500500 32 H 2.765967 3.846647 4.315005 3.985919 4.811553 33 H 4.123120 4.471001 3.659860 5.449165 5.722602 34 H 2.942021 4.210127 4.680891 4.229879 5.209935 35 H 4.551442 3.774419 4.071502 5.567593 4.933458 36 H 3.381184 2.958789 5.335360 4.156249 3.803230 37 H 4.574387 4.589649 4.290028 5.532070 5.540539 38 H 3.962676 2.851450 4.917954 5.012588 4.165487 39 H 3.355063 1.083638 6.547189 3.873177 2.148345 40 H 2.153589 3.872209 8.656493 1.082680 3.413394 41 H 3.839217 2.167389 8.869624 3.400558 1.083203 42 H 3.335584 4.693712 7.095117 3.997591 5.204957 43 H 7.567752 8.282178 2.213694 8.914862 9.544954 44 H 5.408550 4.672782 8.125205 5.877498 5.188407 45 H 9.249261 9.498270 2.735439 10.614102 10.840232 46 H 7.330657 6.551160 2.673433 8.581856 7.912475 47 H 11.257847 11.134429 4.655182 12.619676 12.511553 48 H 9.762015 8.771668 4.633878 10.984097 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837802 0.000000 23 C 4.756565 8.826138 0.000000 24 C 7.934578 2.536670 9.768390 0.000000 25 C 2.091530 7.702327 5.217793 8.162984 0.000000 26 C 9.018401 3.022557 11.072187 1.401369 9.328402 27 C 8.100332 3.766766 9.714151 1.400860 7.980655 28 C 10.094734 4.404357 12.174967 2.421965 10.202575 29 C 9.281144 4.948094 10.948985 2.422034 8.982097 30 C 10.212530 5.203011 12.118535 2.791751 10.044395 31 C 11.474881 6.616759 13.395558 4.229693 11.163359 32 H 4.769748 4.230484 4.838649 5.697222 5.924837 33 H 3.245720 3.817279 6.102043 4.692564 3.888682 34 H 2.642745 4.444861 5.188095 5.972093 4.134696 35 H 6.321338 4.870034 5.694098 4.863488 6.510868 36 H 5.984521 5.798459 4.302504 6.375352 6.461749 37 H 6.875139 4.677805 5.930646 5.330801 7.535791 38 H 3.770870 5.622287 5.056982 5.623117 3.251004 39 H 4.680517 7.217175 3.372257 7.354246 4.238043 40 H 4.581413 8.524509 2.163060 9.986856 5.829503 41 H 5.641868 9.388821 2.141541 9.781186 5.300081 42 H 1.081185 6.861975 4.882268 8.273780 3.152447 43 H 7.557564 1.079923 9.796757 2.941685 8.488369 44 H 3.135873 8.551677 5.751243 8.775043 1.080506 45 H 9.162966 2.726930 11.317272 2.161999 9.694876 46 H 7.454989 4.031110 8.803346 2.146696 7.218940 47 H 10.969175 5.068155 13.169609 3.406309 11.139331 48 H 9.610335 5.890343 11.100753 3.406712 9.086293 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805509 6.152550 8.075688 7.531568 8.391764 33 H 5.792719 4.971709 6.892165 6.216024 7.073063 34 H 7.002945 6.439713 8.235332 7.760989 8.568242 35 H 6.183878 4.662462 7.124316 5.845816 6.978316 36 H 7.651091 6.349423 8.708745 7.584965 8.678821 37 H 6.461450 5.534605 7.555076 6.775345 7.690698 38 H 6.962018 5.267270 7.824816 6.357227 7.560743 39 H 8.745048 6.945558 9.631529 8.025165 9.310937 40 H 11.157774 10.230840 12.393542 11.562813 12.578047 41 H 11.162443 9.422357 12.094509 10.502148 11.793636 42 H 9.287843 8.600888 10.443792 9.836389 10.691896 43 H 2.916089 4.304252 4.246766 5.302424 5.276892 44 H 9.947176 8.448723 10.720536 9.341215 10.442425 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398693 3.329165 0.000000 34 H 9.946936 2.562135 1.782539 0.000000 35 H 8.226898 3.061650 4.269612 4.699686 0.000000 36 H 9.963391 2.502389 4.747987 4.521842 1.777480 37 H 9.003298 2.488097 4.909168 4.831487 1.774751 38 H 8.741221 4.038719 2.568014 3.507108 3.450680 39 H 10.467927 4.301058 4.513787 4.670734 3.444599 40 H 13.943087 4.520724 6.127512 4.696264 6.453726 41 H 12.943849 5.785753 6.577199 6.217364 5.484659 42 H 12.000944 4.678422 3.636452 2.534655 6.707182 43 H 6.618956 5.166570 4.632174 5.206699 5.932632 44 H 11.473280 6.864978 4.778306 5.186492 7.124819 45 H 4.587349 6.825805 5.997174 7.006943 6.639311 46 H 4.600700 5.592620 4.468165 5.939853 3.822063 47 H 2.674357 8.951053 7.786848 9.075391 8.139043 48 H 2.673183 8.067997 6.701704 8.300882 6.074191 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963819 4.801231 0.000000 39 H 3.095566 4.632679 2.389881 0.000000 40 H 4.975486 6.200925 5.988350 4.955792 0.000000 41 H 4.460482 6.230141 4.724753 2.501792 4.297665 42 H 6.205224 6.991482 4.582169 5.346245 4.212525 43 H 6.842711 5.654940 6.600614 8.272133 9.365422 44 H 7.148530 8.296894 3.768050 4.598905 6.604812 45 H 7.950834 6.661185 7.482073 9.248860 11.196749 46 H 5.533334 4.945277 4.346007 5.923675 9.468866 47 H 9.689027 8.460603 8.859072 10.691131 13.301386 48 H 7.840447 7.199068 6.449746 8.003791 11.902866 41 42 43 44 45 41 H 0.000000 42 H 6.127892 0.000000 43 H 10.431202 7.513221 0.000000 44 H 5.502916 4.168881 9.341029 0.000000 45 H 11.600601 9.310657 2.267049 10.392955 0.000000 46 H 8.400481 8.022880 4.774078 7.655392 4.295411 47 H 13.147642 11.271447 4.702731 11.667790 2.461252 48 H 10.446528 10.256078 6.322301 9.330914 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617384 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610837873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3349 2823. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000758 -0.000003242 -0.000002058 2 9 0.000000497 -0.000002425 -0.000000172 3 9 -0.000000316 0.000001291 0.000000636 4 8 -0.000000353 0.000001339 0.000000606 5 7 0.000000101 -0.000001152 0.000003190 6 7 0.000000158 -0.000000136 -0.000001503 7 7 -0.000000292 0.000000265 0.000004059 8 7 -0.000000148 -0.000001245 0.000005155 9 7 -0.000000494 0.000002703 -0.000001115 10 6 0.000000054 0.000000010 0.000000311 11 6 0.000000195 -0.000000451 -0.000001546 12 6 0.000000160 -0.000001333 0.000001457 13 6 -0.000000097 0.000000302 0.000000332 14 6 -0.000000033 0.000000988 -0.000002746 15 6 0.000000292 -0.000001063 -0.000001622 16 6 0.000000135 -0.000000922 0.000000198 17 6 -0.000000442 0.000001963 0.000000654 18 6 0.000000314 -0.000001106 -0.000001738 19 6 0.000000129 -0.000000609 0.000000232 20 6 -0.000000562 0.000002255 0.000000771 21 6 0.000000190 -0.000002066 0.000003818 22 6 0.000000737 -0.000002744 -0.000001918 23 6 -0.000000189 0.000000971 0.000000514 24 6 0.000000169 -0.000000334 -0.000001594 25 6 -0.000000355 0.000000217 0.000005327 26 6 0.000000335 -0.000001109 -0.000002007 27 6 -0.000000227 0.000001297 -0.000001029 28 6 0.000000159 -0.000000357 -0.000001771 29 6 -0.000000414 0.000002088 -0.000000959 30 6 -0.000000207 0.000001244 -0.000001354 31 6 -0.000000267 0.000002200 -0.000001235 32 1 0.000000422 -0.000001441 -0.000001927 33 1 0.000000193 -0.000001461 0.000001602 34 1 0.000000456 -0.000002566 0.000001022 35 1 -0.000000258 0.000002008 -0.000002387 36 1 -0.000000140 0.000001483 -0.000002705 37 1 0.000000101 0.000000661 -0.000004022 38 1 -0.000000423 0.000001549 0.000001899 39 1 -0.000000623 0.000002934 0.000000839 40 1 0.000000329 -0.000001608 0.000000070 41 1 -0.000000770 0.000003496 0.000001001 42 1 0.000000404 -0.000003151 0.000003461 43 1 0.000000902 -0.000003747 -0.000002066 44 1 -0.000000583 0.000001042 0.000006221 45 1 0.000000632 -0.000002360 -0.000002415 46 1 -0.000000329 0.000001930 -0.000000756 47 1 0.000000345 -0.000000963 -0.000002184 48 1 -0.000000645 0.000003355 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000048 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= -4.18D-11 DEPred=-1.31D-11 R= 3.18D+00 Trust test= 3.18D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.93849115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62550 0.37450 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.088221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550565 2.613069 2 9 0 -3.555511 -0.924518 1.740368 3 9 0 -6.938733 -0.986763 -1.491346 4 8 0 -0.783482 0.306943 -1.221733 5 7 0 -2.203948 2.004664 0.784566 6 7 0 1.569244 -1.036891 0.238652 7 7 0 -1.994781 2.742646 -0.325203 8 7 0 -3.829925 3.466259 0.764804 9 7 0 8.696933 0.780165 -1.731253 10 6 0 -1.506685 -0.179441 -0.116624 11 6 0 -0.867545 -1.537788 0.291041 12 6 0 -1.387879 0.834091 1.047032 13 6 0 -2.976268 -0.397498 -0.489792 14 6 0 -0.783493 -2.491104 -0.903675 15 6 0 0.498767 -1.349438 0.899631 16 6 0 -3.934639 -0.764457 0.453127 17 6 0 -3.420279 -0.237456 -1.803045 18 6 0 2.669162 -0.932604 1.066609 19 6 0 -5.270055 -0.968580 0.152846 20 6 0 -4.752030 -0.433254 -2.158136 21 6 0 -3.306813 2.438549 1.412956 22 6 0 2.416286 -1.173653 2.389636 23 6 0 -5.651807 -0.795549 -1.168972 24 6 0 3.973954 -0.574159 0.479408 25 6 0 -2.993635 3.608035 -0.292540 26 6 0 5.158125 -0.666348 1.223099 27 6 0 4.034359 -0.132090 -0.848499 28 6 0 6.375394 -0.316877 0.660543 29 6 0 5.247179 0.218390 -1.422436 30 6 0 6.421056 0.127666 -0.666459 31 6 0 7.681724 0.489085 -1.256179 32 1 0 -1.519433 -1.969356 1.057734 33 1 0 -0.343570 1.144346 1.131972 34 1 0 -1.718997 0.407359 1.993654 35 1 0 -0.125215 -2.073251 -1.666061 36 1 0 -1.773568 -2.651011 -1.336576 37 1 0 -0.383517 -3.455327 -0.583060 38 1 0 -1.026593 1.241786 -1.341626 39 1 0 -2.695065 0.039510 -2.559106 40 1 0 -5.980301 -1.249161 0.920323 41 1 0 -5.093592 -0.310030 -3.178665 42 1 0 -3.674900 1.985475 2.323009 43 1 0 3.095591 -1.143319 3.228598 44 1 0 -3.115167 4.364820 -1.054116 45 1 0 5.135380 -1.024814 2.246394 46 1 0 3.117515 -0.064928 -1.422038 47 1 0 7.289586 -0.391417 1.238441 48 1 0 5.290856 0.562673 -2.449596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740850 4.679107 0.000000 4 O 4.531218 4.239657 6.295513 0.000000 5 N 4.975509 3.364579 6.045379 2.987510 0.000000 6 N 2.561245 5.341431 8.682228 3.077976 4.877095 7 N 5.885782 4.488937 6.301670 2.864203 1.349057 8 N 7.045060 4.506213 5.880843 4.817512 2.186425 9 N 9.345237 12.848364 15.737015 9.505882 11.254241 10 C 3.802579 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114772 6.351366 2.387171 3.818181 12 C 3.569801 2.876117 6.369526 2.406341 1.450895 13 C 4.990132 2.363660 4.129343 2.416669 2.826809 14 C 3.953231 4.138748 6.363597 2.816066 5.007971 15 C 1.744557 4.162278 7.820786 2.981265 4.309049 16 C 5.225262 1.351425 3.585384 3.725969 3.282251 17 C 6.219615 3.611942 3.610837 2.754450 3.633496 18 C 2.535012 6.261036 9.942722 4.323626 5.696867 19 C 6.536651 2.337056 2.342687 4.862691 4.317437 20 C 7.373755 4.107473 2.352159 4.144167 4.593002 21 C 5.820249 3.388107 5.775688 4.225226 1.341433 22 C 1.715280 6.012152 10.129823 5.047045 5.833053 23 C 7.480535 3.588225 1.340398 4.991880 4.852344 24 C 3.981055 7.642356 11.096885 5.128686 6.701486 25 C 7.009125 4.999246 6.173581 4.079875 2.086759 26 C 4.698480 8.732793 12.401809 6.498245 7.843898 27 C 4.972888 8.058306 11.025084 4.852179 6.793312 28 C 6.073749 10.007902 13.503531 7.428433 8.888759 29 C 6.290311 9.423212 12.245555 6.034650 7.973765 30 C 6.755956 10.316578 13.431543 7.228128 8.945349 31 C 8.189652 11.715503 14.696639 8.467235 10.207258 32 H 2.789401 2.388156 6.068947 3.304412 4.041784 33 H 3.266414 3.868709 7.410776 2.536670 2.078904 34 H 3.217487 2.282725 6.429187 3.350222 2.061178 35 H 4.400462 4.968931 6.901812 2.509197 5.191926 36 H 4.818618 3.952681 5.428868 3.121371 5.134178 37 H 3.891814 4.675986 7.063260 3.836998 5.915730 38 H 5.159583 4.537289 6.319988 0.973348 2.547321 39 H 6.418940 4.489454 4.494671 2.348242 3.909370 40 H 6.954119 2.580209 2.608369 5.832392 4.986648 41 H 8.326057 5.190393 2.590282 4.773604 5.423566 42 H 5.677812 2.970149 5.834047 4.872676 2.128586 43 H 2.451421 6.819081 11.090088 6.079138 6.630852 44 H 7.964972 5.998346 6.591682 4.683078 3.127525 45 H 4.424147 8.706187 12.639476 6.988162 8.073438 46 H 4.904786 7.434312 10.098649 3.923798 6.121297 47 H 6.774656 10.869786 14.500043 8.468446 9.801754 48 H 7.116454 9.900795 12.364540 6.202469 8.289224 6 7 8 9 10 6 N 0.000000 7 N 5.225429 0.000000 8 N 7.050264 2.253771 0.000000 9 N 7.614865 10.960887 13.052492 0.000000 10 C 3.212908 2.969905 4.411971 10.375051 0.000000 11 C 2.488290 4.469064 5.834435 10.046981 1.555570 12 C 3.591466 2.427744 3.601604 10.460650 1.547727 13 C 4.647702 3.294072 4.151068 11.797954 1.531822 14 C 2.992494 5.403146 6.895995 10.063029 2.546810 15 C 1.296341 4.946023 6.476626 8.869424 2.534463 16 C 5.514793 4.082721 4.243473 12.911776 2.561604 17 C 5.450042 3.618987 4.525391 12.160079 2.551318 18 C 1.380655 6.098932 7.853612 6.862625 4.405110 19 C 6.840178 4.972841 4.702794 14.201573 3.854647 20 C 6.787303 4.587854 4.959845 13.510338 3.842455 21 C 6.101934 2.198886 1.322852 12.519033 3.526180 22 C 2.315797 6.493478 7.948837 7.761807 4.760199 23 C 7.360926 5.157965 5.022127 14.445946 4.320771 24 C 2.460633 6.875638 8.792438 5.387740 5.527066 25 C 6.532791 1.321996 1.355529 12.113468 4.072707 26 C 3.739854 8.073571 9.903208 4.831538 6.815543 27 C 2.842069 6.699887 8.797604 4.832293 5.589370 28 C 4.878062 8.966170 10.884462 3.509093 7.921492 29 C 4.226364 7.747373 9.885671 3.508811 6.890436 30 C 5.071045 8.819347 10.875538 2.595989 7.952717 31 C 6.474993 9.978978 12.060928 1.158047 9.282907 32 H 3.328710 4.933704 5.913552 10.941318 2.140812 33 H 3.035568 2.721106 4.204850 9.490067 2.159685 34 H 3.997301 3.302533 3.914456 11.068220 2.200610 35 H 2.751938 5.337232 7.093670 9.272352 2.809935 36 H 4.032508 5.492117 6.787150 11.025430 2.769146 37 H 3.215170 6.409175 7.848746 10.085252 3.494352 38 H 3.798422 2.055015 4.152590 9.742271 1.936751 39 H 5.212526 3.575984 4.907025 11.446027 2.725052 40 H 7.583230 5.776697 5.184929 15.052250 4.715167 41 H 7.523282 5.202279 5.604299 13.909066 4.717951 42 H 6.401585 3.226319 2.155170 13.074864 3.916609 43 H 3.358696 7.324078 8.676478 7.724956 5.770660 44 H 7.265910 2.101911 2.150991 12.362604 4.910847 45 H 4.092493 8.464400 10.136150 5.635981 7.100390 46 H 2.469767 5.934736 8.094349 5.651521 4.806293 47 H 5.842818 9.923044 11.779198 3.488885 8.902557 48 H 4.861654 7.895938 10.097120 3.487789 7.224961 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507536 2.889456 3.861677 2.489880 0.000000 16 C 3.167234 3.064974 1.393639 3.840825 4.494068 17 C 3.548592 3.660847 1.395490 3.583355 4.888750 18 C 3.670975 4.425063 5.880443 4.269868 2.216360 19 C 4.441304 4.372698 2.449608 4.854230 5.829412 20 C 4.723101 4.816304 2.436798 4.643027 6.144933 21 C 4.797914 2.527942 3.431162 6.002949 5.393958 22 C 3.914108 4.506139 6.162236 4.777045 2.434727 23 C 5.056849 5.074198 2.788950 5.161954 6.512716 24 C 4.940059 5.572667 7.019697 5.312335 3.585327 25 C 5.598242 3.473855 4.010424 6.515958 6.180184 26 C 6.159290 6.718072 8.317129 6.569302 4.720261 27 C 5.225247 5.824707 7.024814 5.364671 4.127748 28 C 7.354409 7.857640 9.422491 7.643540 5.971440 29 C 6.588629 7.106431 8.299050 6.631703 5.513393 30 C 7.537523 8.025867 9.413644 7.669404 6.301427 31 C 8.921441 9.363840 10.722227 8.981408 7.721564 32 H 1.095001 2.806553 2.643472 2.158924 2.117174 33 H 2.859294 1.092727 3.455213 4.189736 2.642437 34 H 2.721665 1.089878 2.897591 4.203661 3.033429 35 H 2.160560 4.172270 3.510023 1.090488 2.737888 36 H 2.170087 4.239845 2.691069 1.092347 3.443576 37 H 2.162241 4.697345 4.010158 1.092017 2.722419 38 H 3.227526 2.449986 2.685909 3.766346 3.750252 39 H 3.735108 3.917184 2.133568 3.577508 4.908421 40 H 5.159416 5.044437 3.426072 5.645902 6.479877 41 H 5.604081 5.735665 3.423559 5.339440 6.999096 42 H 4.942016 2.860816 3.752132 6.229886 5.528756 43 H 4.948869 5.363850 7.158921 5.825762 3.494292 44 H 6.457712 4.456949 4.797648 7.243137 7.037783 45 H 6.334166 6.888171 8.583651 6.863381 4.839146 46 H 4.580902 5.215661 6.173644 4.623083 3.727996 47 H 8.291594 8.765666 10.410311 8.612314 6.866427 48 H 7.060378 7.543579 8.550328 6.972313 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767528 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402158 4.185277 6.870001 4.129252 4.805060 22 C 6.652199 7.247104 1.368375 8.007816 8.521454 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910926 7.745814 1.475049 9.258181 9.116979 25 C 4.534334 4.153486 7.384576 5.130874 4.785856 26 C 9.125833 9.106619 2.508050 10.487313 10.473694 27 C 8.099324 7.516242 2.484396 9.395453 8.888560 28 C 10.321827 10.101028 3.778910 11.674714 11.479463 29 C 9.422818 8.687778 3.763815 10.700590 10.047392 30 C 10.454174 9.913476 4.266662 11.770942 11.286168 31 C 11.808174 11.139182 5.704587 13.109489 12.500499 32 H 2.765963 3.846655 4.315004 3.985918 4.811561 33 H 4.123121 4.470999 3.659857 5.449165 5.722600 34 H 2.942014 4.210116 4.680903 4.229870 5.209922 35 H 4.551440 3.774435 4.071499 5.567594 4.933473 36 H 3.381176 2.958800 5.335360 4.156245 3.803242 37 H 4.574377 4.589660 4.290034 5.532062 5.540550 38 H 3.962685 2.851455 4.917944 5.012598 4.165493 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656491 1.082680 3.413395 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335573 4.693674 7.095129 3.997570 5.204913 43 H 7.567755 8.282185 2.213694 8.914865 9.544960 44 H 5.408585 4.672786 8.125186 5.877539 5.188420 45 H 9.249261 9.498273 2.735439 10.614103 10.840236 46 H 7.330652 6.551159 2.673434 8.581852 7.912475 47 H 11.257846 11.134430 4.655182 12.619675 12.511555 48 H 9.762009 8.771665 4.633878 10.984092 10.096355 21 22 23 24 25 21 C 0.000000 22 C 6.837819 0.000000 23 C 4.756547 8.826142 0.000000 24 C 7.934576 2.536670 9.768391 0.000000 25 C 2.091530 7.702327 5.217812 8.162962 0.000000 26 C 9.018404 3.022556 11.072188 1.401369 9.328382 27 C 8.100319 3.766766 9.714150 1.400860 7.980622 28 C 10.094733 4.404357 12.174967 2.421965 10.202549 29 C 9.281128 4.948094 10.948983 2.422034 8.982059 30 C 10.212521 5.203011 12.118534 2.791751 10.044361 31 C 11.474870 6.616759 13.395556 4.229693 11.163321 32 H 4.769752 4.230483 4.838653 5.697222 5.924847 33 H 3.245723 3.817282 6.102042 4.692560 3.888681 34 H 2.642746 4.444880 5.188082 5.972102 4.134697 35 H 6.321333 4.870028 5.694106 4.863486 6.510868 36 H 5.984513 5.798458 4.302508 6.375353 6.461751 37 H 6.875137 4.677804 5.930648 5.330809 7.535794 38 H 3.770858 5.622283 5.056990 5.623103 3.250995 39 H 4.680481 7.217182 3.372257 7.354249 4.238023 40 H 4.581422 8.524509 2.163060 9.986853 5.829542 41 H 5.641831 9.388828 2.141541 9.781189 5.300073 42 H 1.081185 6.862002 4.882232 8.273788 3.152447 43 H 7.557587 1.079923 9.796762 2.941685 8.488372 44 H 3.135873 8.551672 5.751273 8.775013 1.080506 45 H 9.162976 2.726929 11.317274 2.161999 9.694863 46 H 7.454971 4.031111 8.803344 2.146696 7.218904 47 H 10.969176 5.068155 13.169610 3.406309 11.139306 48 H 9.610314 5.890343 11.100750 3.406712 9.086248 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805509 6.152550 8.075688 7.531568 8.391764 33 H 5.792717 4.971702 6.892162 6.216018 7.073059 34 H 7.002957 6.439716 8.235342 7.760992 8.568248 35 H 6.183874 4.662464 7.124314 5.845818 6.978316 36 H 7.651091 6.349425 8.708745 7.584967 8.678822 37 H 6.461456 5.534618 7.555084 6.775359 7.690709 38 H 6.962006 5.267252 7.824801 6.357208 7.560726 39 H 8.745051 6.945558 9.631531 8.025165 9.310937 40 H 11.157773 10.230836 12.393540 11.562809 12.578044 41 H 11.162446 9.422359 12.094512 10.502149 11.793637 42 H 9.287858 8.600885 10.443803 9.836385 10.691899 43 H 2.916088 4.304252 4.246765 5.302424 5.276892 44 H 9.947147 8.448681 10.720499 9.341167 10.442380 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398689 3.329160 0.000000 34 H 9.946941 2.562137 1.782539 0.000000 35 H 8.226898 3.061649 4.269614 4.699689 0.000000 36 H 9.963393 2.502391 4.747985 4.521840 1.777480 37 H 9.003310 2.488095 4.909167 4.831490 1.774752 38 H 8.741203 4.038719 2.568015 3.507105 3.450683 39 H 10.467927 4.301068 4.513784 4.670723 3.444622 40 H 13.943084 4.520720 6.127512 4.696255 6.453723 41 H 12.943849 5.785764 6.577197 6.217350 5.484679 42 H 12.000945 4.678424 3.636458 2.534657 6.707175 43 H 6.618956 5.166569 4.632180 5.206721 5.932626 44 H 11.473230 6.864989 4.778304 5.186492 7.124820 45 H 4.587350 6.825804 5.997174 7.006959 6.639305 46 H 4.600700 5.592621 4.468157 5.939853 3.822069 47 H 2.674358 8.951053 7.786846 9.075403 8.139040 48 H 2.673183 8.067997 6.701696 8.300881 6.074196 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963819 4.801232 0.000000 39 H 3.095584 4.632698 2.389880 0.000000 40 H 4.975479 6.200913 5.988360 4.955792 0.000000 41 H 4.460499 6.230158 4.724757 2.501792 4.297665 42 H 6.205210 6.991477 4.582156 5.346205 4.212513 43 H 6.842709 5.654937 6.600612 8.272140 9.365424 44 H 7.148536 8.296897 3.768044 4.598890 6.604861 45 H 7.950833 6.661188 7.482063 9.248864 11.196748 46 H 5.533337 4.945293 4.345986 5.923675 9.468861 47 H 9.689026 8.460610 8.859059 10.691133 13.301384 48 H 7.840451 7.199083 6.449725 8.003789 11.902861 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.431209 7.513255 0.000000 44 H 5.502918 4.168881 9.341026 0.000000 45 H 11.600606 9.310679 2.267048 10.392933 0.000000 46 H 8.400482 8.022870 4.774079 7.655349 4.295411 47 H 13.147645 11.271462 4.702730 11.667755 2.461252 48 H 10.446527 10.256067 6.322301 9.330858 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6607262965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3139 599. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000789 -0.000003025 -0.000001865 2 9 0.000000502 -0.000002383 -0.000000108 3 9 -0.000000238 0.000001258 0.000000626 4 8 -0.000000305 0.000001479 0.000000766 5 7 0.000000148 -0.000001159 0.000003015 6 7 0.000000097 -0.000000226 -0.000001614 7 7 -0.000000316 0.000000264 0.000003945 8 7 0.000000090 -0.000001124 0.000005511 9 7 -0.000000434 0.000002810 -0.000001106 10 6 -0.000000101 0.000000010 0.000000199 11 6 0.000000195 -0.000000493 -0.000001593 12 6 0.000000214 -0.000001499 0.000001543 13 6 -0.000000027 0.000000404 0.000000455 14 6 -0.000000048 0.000001073 -0.000002731 15 6 0.000000335 -0.000001129 -0.000001726 16 6 0.000000149 -0.000000863 0.000000093 17 6 -0.000000452 0.000001897 0.000000644 18 6 0.000000401 -0.000001159 -0.000001644 19 6 0.000000140 -0.000000590 0.000000271 20 6 -0.000000450 0.000002248 0.000000757 21 6 0.000000022 -0.000001924 0.000003930 22 6 0.000000620 -0.000002784 -0.000001984 23 6 -0.000000328 0.000000999 0.000000538 24 6 0.000000122 -0.000000282 -0.000001578 25 6 -0.000000452 -0.000000126 0.000005074 26 6 0.000000345 -0.000001131 -0.000001959 27 6 -0.000000164 0.000001311 -0.000001078 28 6 0.000000266 -0.000000278 -0.000002019 29 6 -0.000000294 0.000002107 -0.000000922 30 6 -0.000000119 0.000001314 -0.000001316 31 6 -0.000000568 0.000001932 -0.000001136 32 1 0.000000394 -0.000001402 -0.000001942 33 1 0.000000193 -0.000001402 0.000001562 34 1 0.000000481 -0.000002601 0.000001044 35 1 -0.000000260 0.000002005 -0.000002412 36 1 -0.000000138 0.000001470 -0.000002691 37 1 0.000000124 0.000000664 -0.000004022 38 1 -0.000000446 0.000001527 0.000001849 39 1 -0.000000661 0.000002860 0.000000793 40 1 0.000000306 -0.000001584 0.000000056 41 1 -0.000000765 0.000003454 0.000000991 42 1 0.000000471 -0.000003149 0.000003468 43 1 0.000000864 -0.000003730 -0.000002045 44 1 -0.000000607 0.000001007 0.000006220 45 1 0.000000633 -0.000002362 -0.000002429 46 1 -0.000000379 0.000001945 -0.000000749 47 1 0.000000309 -0.000000981 -0.000002189 48 1 -0.000000660 0.000003350 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000064 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 1.36D-11 DEPred=-1.09D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-8.95651139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 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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 0.000030 0.000004 NO Predicted change in Energy=-3.134009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757906 -1.550531 2.613065 2 9 0 -3.555515 -0.924478 1.740366 3 9 0 -6.938724 -0.986781 -1.491361 4 8 0 -0.783482 0.306965 -1.221735 5 7 0 -2.203963 2.004663 0.784583 6 7 0 1.569249 -1.036889 0.238645 7 7 0 -1.994838 2.742638 -0.325198 8 7 0 -3.829949 3.466250 0.764867 9 7 0 8.696952 0.780124 -1.731248 10 6 0 -1.506684 -0.179427 -0.116629 11 6 0 -0.867542 -1.537776 0.291028 12 6 0 -1.387876 0.834099 1.047032 13 6 0 -2.976266 -0.397488 -0.489799 14 6 0 -0.783486 -2.491085 -0.903692 15 6 0 0.498768 -1.349425 0.899622 16 6 0 -3.934639 -0.764435 0.453121 17 6 0 -3.420270 -0.237470 -1.803057 18 6 0 2.669164 -0.932597 1.066605 19 6 0 -5.270054 -0.968566 0.152838 20 6 0 -4.752020 -0.433277 -2.158150 21 6 0 -3.306810 2.438546 1.413008 22 6 0 2.416281 -1.173629 2.389634 23 6 0 -5.651801 -0.795557 -1.168985 24 6 0 3.973960 -0.574162 0.479407 25 6 0 -2.993697 3.608020 -0.292509 26 6 0 5.158126 -0.666340 1.223106 27 6 0 4.034373 -0.132115 -0.848507 28 6 0 6.375399 -0.316879 0.660551 29 6 0 5.247197 0.218354 -1.422444 30 6 0 6.421068 0.127642 -0.666458 31 6 0 7.681740 0.489050 -1.256177 32 1 0 -1.519431 -1.969348 1.057719 33 1 0 -0.343570 1.144366 1.131957 34 1 0 -1.718974 0.407359 1.993658 35 1 0 -0.125214 -2.073224 -1.666078 36 1 0 -1.773561 -2.650998 -1.336590 37 1 0 -0.383502 -3.455306 -0.583082 38 1 0 -1.026614 1.241801 -1.341635 39 1 0 -2.695055 0.039483 -2.559120 40 1 0 -5.980303 -1.249137 0.920316 41 1 0 -5.093577 -0.310073 -3.178684 42 1 0 -3.674863 1.985475 2.323076 43 1 0 3.095582 -1.143288 3.228599 44 1 0 -3.115260 4.364799 -1.054087 45 1 0 5.135375 -1.024789 2.246406 46 1 0 3.117532 -0.064961 -1.422053 47 1 0 7.289587 -0.391411 1.238455 48 1 0 5.290880 0.562621 -2.449609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740838 4.679108 0.000000 4 O 4.531210 4.239654 6.295513 0.000000 5 N 4.975482 3.364533 6.045381 2.987517 0.000000 6 N 2.561245 5.341443 8.682225 3.077986 4.877111 7 N 5.885771 4.488876 6.301628 2.864204 1.349057 8 N 7.045022 4.506152 5.880862 4.817533 2.186425 9 N 9.345237 12.848374 15.737022 9.505898 11.254281 10 C 3.802568 2.863781 5.661163 1.407430 2.463459 11 C 2.834449 3.114789 6.351359 2.387172 3.818179 12 C 3.569776 2.876103 6.369534 2.406339 1.450895 13 C 4.990121 2.363659 4.129343 2.416668 2.826806 14 C 3.953240 4.138773 6.363587 2.816067 5.007971 15 C 1.744558 4.162288 7.820780 2.981267 4.309048 16 C 5.225255 1.351425 3.585384 3.725968 3.282226 17 C 6.219600 3.611942 3.610836 2.754451 3.633517 18 C 2.535012 6.261043 9.942718 4.323631 5.696876 19 C 6.536643 2.337056 2.342687 4.862691 4.317419 20 C 7.373740 4.107473 2.352158 4.144168 4.593020 21 C 5.820205 3.388060 5.775728 4.225244 1.341433 22 C 1.715279 6.012152 10.129815 5.047041 5.833042 23 C 7.480523 3.588225 1.340397 4.991880 4.852345 24 C 3.981055 7.642364 11.096885 5.128696 6.701507 25 C 7.009104 4.999176 6.173547 4.079886 2.086759 26 C 4.698480 8.732797 12.401807 6.498252 7.843910 27 C 4.972889 8.058319 11.025088 4.852197 6.793352 28 C 6.073749 10.007908 13.503531 7.428442 8.888779 29 C 6.290311 9.423225 12.245561 6.034668 7.973810 30 C 6.755956 10.316588 13.431547 7.228142 8.945384 31 C 8.189652 11.715513 14.696644 8.467250 10.207297 32 H 2.789404 2.388179 6.068936 3.304411 4.041775 33 H 3.266405 3.868704 7.410779 2.536657 2.078904 34 H 3.217442 2.282725 6.429213 3.350220 2.061178 35 H 4.400474 4.968948 6.901797 2.509195 5.191926 36 H 4.818623 3.952707 5.428856 3.121377 5.134180 37 H 3.891829 4.676021 7.063252 3.836997 5.915729 38 H 5.159581 4.537272 6.319972 0.973348 2.547334 39 H 6.418924 4.489454 4.494670 2.348245 3.909405 40 H 6.954114 2.580210 2.608369 5.832391 4.986620 41 H 8.326040 5.190393 2.590281 4.773605 5.423593 42 H 5.677753 2.970122 5.834126 4.872696 2.128585 43 H 2.451420 6.819077 11.090078 6.079132 6.630836 44 H 7.964958 5.998270 6.591623 4.683087 3.127525 45 H 4.424147 8.706188 12.639471 6.988165 8.073437 46 H 4.904786 7.434327 10.098656 3.923820 6.121347 47 H 6.774656 10.869790 14.500042 8.468454 9.801768 48 H 7.116455 9.900811 12.364550 6.202492 8.289279 6 7 8 9 10 6 N 0.000000 7 N 5.225463 0.000000 8 N 7.050284 2.253771 0.000000 9 N 7.614864 10.960967 13.052551 0.000000 10 C 3.212915 2.969893 4.411978 10.375063 0.000000 11 C 2.488289 4.469057 5.834436 10.046980 1.555570 12 C 3.591472 2.427744 3.601604 10.460664 1.547727 13 C 4.647705 3.294038 4.151075 11.797965 1.531821 14 C 2.992488 5.403136 6.896002 10.063020 2.546810 15 C 1.296341 4.946032 6.476625 8.869424 2.534462 16 C 5.514800 4.082667 4.243446 12.911786 2.561604 17 C 5.450039 3.618973 4.525440 12.160087 2.551318 18 C 1.380655 6.098966 7.853621 6.862625 4.405113 19 C 6.840182 4.972785 4.702773 14.201582 3.854647 20 C 6.787298 4.587832 4.959894 13.510345 3.842454 21 C 6.101944 2.198886 1.322851 12.519065 3.526191 22 C 2.315797 6.493491 7.948819 7.761807 4.760193 23 C 7.360925 5.157924 5.022143 14.445955 4.320771 24 C 2.460633 6.875689 8.792462 5.387740 5.527073 25 C 6.532823 1.321996 1.355529 12.113556 4.072702 26 C 3.739854 8.073616 9.903220 4.831537 6.815546 27 C 2.842068 6.699958 8.797656 4.832293 5.589383 28 C 4.878062 8.966226 10.884487 3.509092 7.921498 29 C 4.226364 7.747453 9.885733 3.508811 6.890449 30 C 5.071045 8.819419 10.875585 2.595988 7.952727 31 C 6.474992 9.979055 12.060983 1.158047 9.282918 32 H 3.328710 4.933688 5.913541 10.941317 2.140810 33 H 3.035582 2.721114 4.204846 9.490081 2.159683 34 H 3.997290 3.302533 3.914454 11.068215 2.200612 35 H 2.751938 5.337226 7.093681 9.272348 2.809932 36 H 4.032505 5.492103 6.787162 11.025425 2.769150 37 H 3.215153 6.409167 7.848751 10.085226 3.494352 38 H 3.798449 2.055021 4.152614 9.742313 1.936749 39 H 5.212519 3.575997 4.907096 11.446036 2.725052 40 H 7.583236 5.776634 5.184887 15.052259 4.715167 41 H 7.523274 5.202269 5.604369 13.909072 4.717950 42 H 6.401582 3.226319 2.155171 13.074870 3.916626 43 H 3.358696 7.324089 8.676450 7.724956 5.770653 44 H 7.265949 2.101911 2.150991 12.362718 4.910839 45 H 4.092494 8.464431 10.136144 5.635980 7.100389 46 H 2.469765 5.934815 8.094415 5.651522 4.806309 47 H 5.842819 9.923096 11.779215 3.488884 8.902560 48 H 4.861653 7.896029 10.097198 3.487790 7.224978 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521242 2.530146 0.000000 14 C 1.530758 3.902238 3.059858 0.000000 15 C 1.507536 2.889452 3.861675 2.489880 0.000000 16 C 3.167241 3.064971 1.393638 3.840836 4.494071 17 C 3.548579 3.660860 1.395491 3.583332 4.888740 18 C 3.670975 4.425062 5.880443 4.269866 2.216360 19 C 4.441306 4.372699 2.449608 4.854236 5.829412 20 C 4.723088 4.816316 2.436797 4.643005 6.144922 21 C 4.797916 2.527943 3.431183 6.002959 5.393951 22 C 3.914108 4.506125 6.162230 4.777048 2.434727 23 C 5.056842 5.074206 2.788950 5.161945 6.512710 24 C 4.940059 5.572672 7.019701 5.312330 3.585327 25 C 5.598237 3.473855 4.010402 6.515954 6.180190 26 C 6.159290 6.718070 8.317130 6.569302 4.720262 27 C 5.225246 5.824725 7.024823 5.364658 4.127748 28 C 7.354409 7.857643 9.422496 7.643537 5.971440 29 C 6.588628 7.106450 8.299061 6.631689 5.513393 30 C 7.537522 8.025879 9.413653 7.669395 6.301427 31 C 8.921440 9.363854 10.722237 8.981398 7.721564 32 H 1.095001 2.806552 2.643467 2.158924 2.117174 33 H 2.859300 1.092727 3.455212 4.189737 2.642443 34 H 2.721660 1.089878 2.897605 4.203659 3.033411 35 H 2.160560 4.172267 3.510017 1.090488 2.737892 36 H 2.170087 4.239848 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722415 38 H 3.227529 2.449992 2.685896 3.766343 3.750263 39 H 3.735089 3.917201 2.133568 3.577473 4.908408 40 H 5.159422 5.044434 3.426072 5.645914 6.479880 41 H 5.604063 5.735680 3.423559 5.339409 6.999083 42 H 4.942020 2.860815 3.752175 6.229902 5.528741 43 H 4.948869 5.363832 7.158913 5.825767 3.494291 44 H 6.457705 4.456949 4.797616 7.243129 7.037793 45 H 6.334168 6.888161 8.583650 6.863386 4.839147 46 H 4.580900 5.215687 6.173657 4.623064 3.727995 47 H 8.291594 8.765665 10.410314 8.612313 6.866428 48 H 7.060377 7.543605 8.550342 6.972295 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634370 6.767524 0.000000 19 C 1.383897 2.789575 7.991711 0.000000 20 C 2.756178 1.392117 8.106932 2.428078 0.000000 21 C 3.402152 4.185332 6.869997 4.129258 4.805119 22 C 6.652196 7.247095 1.368375 8.007811 8.521443 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910931 7.745814 1.475049 9.258185 9.116977 25 C 4.534280 4.153494 7.384605 5.130816 4.785854 26 C 9.125836 9.106618 2.508050 10.487314 10.473691 27 C 8.099334 7.516247 2.484396 9.395462 8.888564 28 C 10.321832 10.101030 3.778910 11.674718 11.479463 29 C 9.422830 8.687786 3.763815 10.700600 10.047399 30 C 10.454183 9.913481 4.266661 11.770950 11.286172 31 C 11.808183 11.139189 5.704587 13.109498 12.500505 32 H 2.765969 3.846639 4.315005 3.985918 4.811544 33 H 4.123120 4.471003 3.659865 5.449165 5.722604 34 H 2.942028 4.210138 4.680883 4.229889 5.209947 35 H 4.551445 3.774408 4.071503 5.567594 4.933447 36 H 3.381190 2.958777 5.335360 4.156253 3.803218 37 H 4.574394 4.589638 4.290023 5.532074 5.540528 38 H 3.962669 2.851446 4.917967 5.012580 4.165482 39 H 3.355063 1.083638 6.547188 3.873177 2.148345 40 H 2.153590 3.872209 8.656494 1.082680 3.413394 41 H 3.839217 2.167389 8.869621 3.400558 1.083203 42 H 3.335599 4.693748 7.095107 3.997615 5.204999 43 H 7.567749 8.282174 2.213694 8.914858 9.544949 44 H 5.408521 4.672779 8.125226 5.877464 5.188398 45 H 9.249260 9.498268 2.735439 10.614101 10.840230 46 H 7.330666 6.551167 2.673433 8.581863 7.912480 47 H 11.257849 11.134431 4.655182 12.619677 12.511554 48 H 9.762024 8.771677 4.633878 10.984106 10.096365 21 22 23 24 25 21 C 0.000000 22 C 6.837790 0.000000 23 C 4.756584 8.826134 0.000000 24 C 7.934584 2.536670 9.768391 0.000000 25 C 2.091530 7.702332 5.217779 8.163010 0.000000 26 C 9.018399 3.022556 11.072187 1.401369 9.328422 27 C 8.100352 3.766767 9.714156 1.400860 7.980696 28 C 10.094737 4.404357 12.174968 2.421965 10.202603 29 C 9.281167 4.948094 10.948991 2.422034 8.982144 30 C 10.212545 5.203012 12.118539 2.791751 10.044435 31 C 11.474899 6.616759 13.395563 4.229693 11.163404 32 H 4.769746 4.230484 4.838643 5.697222 5.924829 33 H 3.245717 3.817280 6.102045 4.692571 3.888684 34 H 2.642744 4.444845 5.188106 5.972088 4.134696 35 H 6.321344 4.870037 5.694093 4.863488 6.510869 36 H 5.984530 5.798460 4.302499 6.375350 6.461745 37 H 6.875143 4.677806 5.930642 5.330792 7.535789 38 H 3.770881 5.622294 5.056975 5.623135 3.251011 39 H 4.680549 7.217171 3.372257 7.354247 4.238061 40 H 4.581410 8.524507 2.163060 9.986859 5.829471 41 H 5.641903 9.388816 2.141541 9.781186 5.300090 42 H 1.081185 6.861953 4.882306 8.273775 3.152447 43 H 7.557548 1.079923 9.796753 2.941685 8.488372 44 H 3.135873 8.551686 5.751218 8.775077 1.080506 45 H 9.162954 2.726929 11.317270 2.161999 9.694886 46 H 7.455017 4.031111 8.803352 2.146696 7.218987 47 H 10.969173 5.068155 13.169610 3.406309 11.139355 48 H 9.610367 5.890344 11.100761 3.406712 9.086349 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455584 2.455183 1.437942 32 H 6.805510 6.152549 8.075688 7.531567 8.391763 33 H 5.792722 4.971722 6.892169 6.216038 7.073073 34 H 7.002934 6.439715 8.235324 7.760992 8.568240 35 H 6.183881 4.662455 7.124318 5.845809 6.978313 36 H 7.651092 6.349417 8.708744 7.584958 8.678817 37 H 6.461446 5.534588 7.555069 6.775328 7.690685 38 H 6.962033 5.267296 7.824833 6.357253 7.560766 39 H 8.745048 6.945562 9.631531 8.025172 9.310942 40 H 11.157775 10.230846 12.393545 11.562820 12.578052 41 H 11.162442 9.422360 12.094510 10.502153 11.793640 42 H 9.287829 8.600898 10.443782 9.836401 10.691898 43 H 2.916088 4.304253 4.246766 5.302425 5.276893 44 H 9.947205 8.448772 10.720574 9.341273 10.442477 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800989 0.000000 33 H 8.398703 3.329171 0.000000 34 H 9.946935 2.562135 1.782539 0.000000 35 H 8.226894 3.061650 4.269609 4.699684 0.000000 36 H 9.963387 2.502388 4.747988 4.521845 1.777480 37 H 9.003283 2.488099 4.909169 4.831486 1.774751 38 H 8.741245 4.038718 2.568014 3.507111 3.450678 39 H 10.467934 4.301048 4.513789 4.670744 3.444581 40 H 13.943093 4.520726 6.127513 4.696272 6.453730 41 H 12.943854 5.785743 6.577202 6.217377 5.484644 42 H 12.000949 4.678423 3.636447 2.534654 6.707190 43 H 6.618956 5.166570 4.632174 5.206682 5.932636 44 H 11.473338 6.864969 4.778309 5.186491 7.124819 45 H 4.587349 6.825806 5.997172 7.006927 6.639318 46 H 4.600700 5.592619 4.468184 5.939861 3.822050 47 H 2.674357 8.951054 7.786851 9.075381 8.139047 48 H 2.673182 8.067995 6.701721 8.300890 6.074180 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801230 0.000000 39 H 3.095548 4.632662 2.389882 0.000000 40 H 4.975492 6.200934 5.988341 4.955792 0.000000 41 H 4.460465 6.230125 4.724749 2.501791 4.297665 42 H 6.205239 6.991489 4.582181 5.346283 4.212541 43 H 6.842712 5.654942 6.600620 8.272129 9.365419 44 H 7.148522 8.296890 3.768055 4.598918 6.604772 45 H 7.950838 6.661187 7.482084 9.248859 11.196748 46 H 5.533325 4.945255 4.346037 5.923681 9.468874 47 H 9.689027 8.460599 8.859088 10.691133 13.301387 48 H 7.840439 7.199046 6.449776 8.003800 11.902875 41 42 43 44 45 41 H 0.000000 42 H 6.127940 0.000000 43 H 10.431196 7.513193 0.000000 44 H 5.502915 4.168881 9.341038 0.000000 45 H 11.600599 9.310632 2.267047 10.392973 0.000000 46 H 8.400485 8.022899 4.774080 7.655447 4.295411 47 H 13.147642 11.271431 4.702730 11.667825 2.461252 48 H 10.446535 10.256100 6.322302 9.330982 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617383 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610009818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= -0.000002 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3133. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1303 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000000716 -0.000003331 -0.000002196 2 9 0.000000498 -0.000002441 -0.000000216 3 9 -0.000000418 0.000001303 0.000000625 4 8 -0.000000314 0.000001294 0.000000508 5 7 0.000000007 -0.000001157 0.000003265 6 7 0.000000166 -0.000000222 -0.000001447 7 7 -0.000000418 0.000000070 0.000003967 8 7 -0.000000307 -0.000001378 0.000004828 9 7 -0.000000580 0.000002634 -0.000001107 10 6 0.000000086 0.000000054 0.000000400 11 6 0.000000211 -0.000000356 -0.000001467 12 6 0.000000108 -0.000001247 0.000001330 13 6 -0.000000248 0.000000267 0.000000208 14 6 0.000000004 0.000000925 -0.000002746 15 6 0.000000324 -0.000001035 -0.000001593 16 6 0.000000199 -0.000000856 0.000000279 17 6 -0.000000390 0.000001941 0.000000693 18 6 0.000000196 -0.000001059 -0.000001767 19 6 0.000000064 -0.000000613 0.000000167 20 6 -0.000000616 0.000002234 0.000000758 21 6 0.000000454 -0.000002099 0.000003913 22 6 0.000000796 -0.000002714 -0.000001821 23 6 -0.000000049 0.000000943 0.000000560 24 6 0.000000207 -0.000000360 -0.000001602 25 6 -0.000000226 0.000000529 0.000005591 26 6 0.000000441 -0.000001101 -0.000002032 27 6 -0.000000245 0.000001352 -0.000001095 28 6 0.000000050 -0.000000436 -0.000001730 29 6 -0.000000414 0.000002092 -0.000000892 30 6 -0.000000195 0.000001216 -0.000001419 31 6 -0.000000156 0.000002341 -0.000001249 32 1 0.000000439 -0.000001486 -0.000001872 33 1 0.000000231 -0.000001496 0.000001643 34 1 0.000000444 -0.000002554 0.000000989 35 1 -0.000000262 0.000002004 -0.000002373 36 1 -0.000000137 0.000001491 -0.000002705 37 1 0.000000086 0.000000663 -0.000004026 38 1 -0.000000429 0.000001554 0.000001934 39 1 -0.000000608 0.000002965 0.000000889 40 1 0.000000342 -0.000001607 0.000000096 41 1 -0.000000770 0.000003501 0.000000994 42 1 0.000000372 -0.000003102 0.000003470 43 1 0.000000920 -0.000003722 -0.000002085 44 1 -0.000000585 0.000001048 0.000006217 45 1 0.000000630 -0.000002404 -0.000002391 46 1 -0.000000311 0.000001958 -0.000000755 47 1 0.000000351 -0.000000994 -0.000002173 48 1 -0.000000666 0.000003393 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 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 0.000000258 RMS 0.000000072 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= 2.18D-11 DEPred=-3.13D-11 R=-6.96D-01 Trust test=-6.96D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.06888639D-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= 1.59817046D-03 Quartic linear search produced a step of -0.71256. Iteration 1 RMS(Cart)= 0.00002410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 0.00000 2.53298 R5 2.65966 0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 -0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 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 2.04760 -0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 -0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 -0.00000 0.00000 -0.00000 1.91103 A20 1.88193 0.00000 -0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 -0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 -0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11382 0.00000 -0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 -0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 -0.00000 -0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 0.00000 0.00000 2.07640 A47 2.20331 0.00000 -0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 -0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 -0.00000 0.00000 2.12639 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 0.00000 0.00000 -0.00000 0.00000 2.09167 A54 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 0.00000 0.00000 -0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25226 0.00000 -0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 0.00000 -0.00000 0.00000 2.13463 A63 2.11791 0.00000 -0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08540 A65 2.07988 0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 0.00000 -0.00000 2.00088 A67 2.12475 0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 -0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 0.00000 -0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 -0.00000 0.00000 2.07696 A74 2.10050 -0.00000 -0.00000 0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 -0.00000 0.00000 2.08683 A76 2.10250 -0.00000 0.00000 -0.00000 0.00000 2.10250 A77 2.09384 -0.00000 -0.00000 0.00000 -0.00000 2.09384 A78 2.08717 0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 -0.00000 -0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 0.00000 0.00000 -0.00000 0.00000 2.09285 A81 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 0.00000 -0.00000 0.00000 2.09100 A83 2.09169 -0.00000 -0.00000 0.00000 -0.00000 2.09169 A84 3.14173 0.00000 0.00000 -0.00000 0.00000 3.14173 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 -3.13837 -0.00000 -0.00000 0.00000 -0.00000 -3.13837 D3 -0.00613 -0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 -0.00000 -0.00000 -0.00000 -0.00000 3.12661 D5 -2.90020 -0.00000 0.00002 0.00001 0.00002 -2.90018 D6 -0.82133 0.00000 0.00002 0.00001 0.00002 -0.82131 D7 1.30074 -0.00000 0.00002 0.00001 0.00002 1.30077 D8 3.02896 0.00000 -0.00000 -0.00000 -0.00000 3.02895 D9 0.01402 0.00000 0.00000 -0.00000 0.00000 0.01402 D10 -1.01986 -0.00000 -0.00002 0.00000 -0.00002 -1.01988 D11 1.05749 -0.00000 -0.00001 0.00000 -0.00001 1.05747 D12 3.12684 -0.00000 -0.00001 0.00000 -0.00001 3.12682 D13 1.96649 -0.00000 -0.00002 -0.00000 -0.00002 1.96647 D14 -2.23934 -0.00000 -0.00002 -0.00000 -0.00002 -2.23936 D15 -0.16999 -0.00000 -0.00002 -0.00000 -0.00002 -0.17001 D16 -0.01983 0.00000 0.00000 -0.00000 0.00000 -0.01983 D17 3.12895 -0.00000 0.00000 0.00000 0.00000 3.12895 D18 -3.01907 0.00000 0.00000 0.00000 0.00000 -3.01906 D19 0.12971 -0.00000 0.00000 0.00000 0.00000 0.12971 D20 -0.00439 -0.00000 -0.00000 -0.00000 -0.00000 -0.00440 D21 3.14033 0.00000 0.00000 -0.00000 0.00000 3.14033 D22 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 D23 -3.13489 -0.00000 0.00000 0.00000 0.00000 -3.13489 D24 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D25 3.13231 0.00000 -0.00000 0.00000 -0.00000 3.13231 D26 0.01601 -0.00000 -0.00000 0.00000 -0.00000 0.01601 D27 -3.13318 -0.00000 -0.00000 -0.00000 -0.00000 -3.13318 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 -0.92888 0.00000 -0.00000 0.00000 0.00000 -0.92888 D31 1.22447 -0.00000 -0.00000 0.00000 0.00000 1.22447 D32 -3.00921 0.00000 -0.00000 0.00000 0.00000 -3.00921 D33 -2.99496 -0.00000 -0.00000 0.00000 0.00000 -2.99496 D34 -0.84162 -0.00000 -0.00000 0.00000 0.00000 -0.84161 D35 1.20789 -0.00000 -0.00000 0.00000 0.00000 1.20789 D36 1.16506 0.00000 -0.00000 0.00000 0.00000 1.16506 D37 -2.96478 -0.00000 -0.00000 0.00000 0.00000 -2.96478 D38 -0.91527 0.00000 -0.00000 0.00000 0.00000 -0.91527 D39 1.29054 -0.00000 -0.00001 -0.00000 -0.00001 1.29053 D40 -0.78988 -0.00000 -0.00001 -0.00000 -0.00001 -0.78989 D41 -2.90116 -0.00000 -0.00001 -0.00000 -0.00001 -2.90117 D42 -2.94489 -0.00000 -0.00001 -0.00000 -0.00001 -2.94490 D43 1.25787 -0.00000 -0.00001 -0.00000 -0.00001 1.25786 D44 -0.85340 -0.00000 -0.00001 -0.00000 -0.00001 -0.85342 D45 -0.83209 -0.00000 -0.00001 -0.00000 -0.00001 -0.83210 D46 -2.91251 -0.00000 -0.00001 -0.00000 -0.00001 -2.91253 D47 1.25940 -0.00000 -0.00001 -0.00000 -0.00001 1.25938 D48 -3.04267 -0.00000 -0.00001 -0.00000 -0.00001 -3.04268 D49 0.10017 -0.00000 -0.00002 -0.00000 -0.00002 0.10015 D50 1.18219 0.00000 -0.00001 -0.00000 -0.00001 1.18218 D51 -1.95816 -0.00000 -0.00002 -0.00000 -0.00002 -1.95818 D52 -0.93662 -0.00000 -0.00001 -0.00000 -0.00001 -0.93663 D53 2.20622 -0.00000 -0.00002 -0.00000 -0.00002 2.20620 D54 1.10609 0.00000 0.00001 0.00001 0.00001 1.10610 D55 -0.99506 0.00000 0.00001 0.00001 0.00001 -0.99505 D56 -3.08738 0.00000 0.00001 0.00001 0.00001 -3.08736 D57 -1.06306 -0.00000 0.00001 0.00001 0.00001 -1.06304 D58 3.11898 -0.00000 0.00001 0.00001 0.00001 3.11899 D59 1.02666 -0.00000 0.00001 0.00001 0.00001 1.02668 D60 -3.12889 0.00000 0.00001 0.00001 0.00001 -3.12888 D61 1.05315 0.00000 0.00001 0.00001 0.00001 1.05316 D62 -1.03917 0.00000 0.00001 0.00001 0.00001 -1.03916 D63 1.86189 0.00000 0.00001 0.00000 0.00002 1.86191 D64 -1.28304 0.00000 0.00001 0.00000 0.00001 -1.28302 D65 -2.25665 0.00000 0.00001 0.00000 0.00002 -2.25663 D66 0.88161 0.00000 0.00001 0.00000 0.00001 0.88162 D67 -0.17300 0.00000 0.00001 0.00000 0.00001 -0.17298 D68 2.96526 -0.00000 0.00001 0.00000 0.00001 2.96527 D69 0.00761 -0.00000 -0.00000 0.00000 -0.00000 0.00760 D70 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D71 -3.13517 -0.00000 0.00000 0.00000 0.00000 -3.13517 D72 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14047 D74 0.00766 -0.00000 0.00000 0.00000 0.00000 0.00766 D75 0.00005 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 -0.00000 -0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 0.00000 -0.00000 -0.00000 -0.00000 3.13596 D78 -0.00401 0.00000 -0.00000 -0.00000 -0.00000 -0.00401 D79 0.00300 -0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 -0.00000 -0.00000 0.00000 -0.00000 -3.13697 D81 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 -0.00000 -0.00000 0.00000 0.00000 -3.13967 D83 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D84 -0.00701 0.00000 0.00000 -0.00000 0.00000 -0.00701 D85 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D86 -3.12664 -0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95716 0.00000 0.00000 -0.00000 0.00000 -2.95715 D90 0.18450 0.00000 0.00000 -0.00000 0.00000 0.18451 D91 0.19259 0.00000 0.00000 -0.00000 0.00000 0.19259 D92 -2.94894 0.00000 0.00000 -0.00000 0.00000 -2.94893 D93 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14104 D94 -0.00141 0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02107 0.00000 0.00000 -0.00000 0.00000 0.02108 D103 0.00804 -0.00000 0.00000 0.00000 0.00000 0.00804 D104 -3.12059 0.00000 0.00000 -0.00000 0.00000 -3.12059 D105 3.13519 -0.00000 -0.00000 0.00000 -0.00000 3.13519 D106 -0.00353 -0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 0.00000 0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 -0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 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 0.000136 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.836862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757909 -1.550561 2.613064 2 9 0 -3.555508 -0.924508 1.740370 3 9 0 -6.938736 -0.986765 -1.491338 4 8 0 -0.783485 0.306944 -1.221741 5 7 0 -2.203946 2.004663 0.784566 6 7 0 1.569245 -1.036892 0.238648 7 7 0 -1.994793 2.742641 -0.325208 8 7 0 -3.829923 3.466259 0.764819 9 7 0 8.696938 0.780163 -1.731243 10 6 0 -1.506685 -0.179440 -0.116629 11 6 0 -0.867545 -1.537788 0.291033 12 6 0 -1.387873 0.834092 1.047026 13 6 0 -2.976269 -0.397497 -0.489793 14 6 0 -0.783492 -2.491101 -0.903684 15 6 0 0.498766 -1.349438 0.899625 16 6 0 -3.934638 -0.764451 0.453128 17 6 0 -3.420282 -0.237459 -1.803047 18 6 0 2.669161 -0.932604 1.066607 19 6 0 -5.270055 -0.968575 0.152851 20 6 0 -4.752034 -0.433259 -2.158134 21 6 0 -3.306803 2.438550 1.412968 22 6 0 2.416282 -1.173650 2.389634 23 6 0 -5.651810 -0.795549 -1.168968 24 6 0 3.973954 -0.574159 0.479409 25 6 0 -2.993646 3.608030 -0.292536 26 6 0 5.158123 -0.666344 1.223104 27 6 0 4.034363 -0.132095 -0.848500 28 6 0 6.375393 -0.316874 0.660550 29 6 0 5.247184 0.218384 -1.422435 30 6 0 6.421058 0.127664 -0.666454 31 6 0 7.681728 0.489082 -1.256172 32 1 0 -1.519433 -1.969357 1.057725 33 1 0 -0.343565 1.144348 1.131959 34 1 0 -1.718985 0.407359 1.993651 35 1 0 -0.125210 -2.073250 -1.666067 36 1 0 -1.773565 -2.651005 -1.336589 37 1 0 -0.383520 -3.455326 -0.583069 38 1 0 -1.026597 1.241786 -1.341633 39 1 0 -2.695070 0.039502 -2.559110 40 1 0 -5.980300 -1.249152 0.920330 41 1 0 -5.093598 -0.310040 -3.178663 42 1 0 -3.674880 1.985479 2.323027 43 1 0 3.095585 -1.143314 3.228598 44 1 0 -3.115188 4.364813 -1.054114 45 1 0 5.135376 -1.024807 2.246399 46 1 0 3.117520 -0.064936 -1.422042 47 1 0 7.289584 -0.391411 1.238451 48 1 0 5.290864 0.562664 -2.449596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445121 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531220 4.239656 6.295513 0.000000 5 N 4.975501 3.364569 6.045380 2.987512 0.000000 6 N 2.561245 5.341431 8.682229 3.077981 4.877094 7 N 5.885779 4.488923 6.301659 2.864203 1.349057 8 N 7.045048 4.506200 5.880849 4.817517 2.186425 9 N 9.345237 12.848362 15.737023 9.505890 11.254241 10 C 3.802576 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351364 2.387172 3.818180 12 C 3.569794 2.876115 6.369528 2.406341 1.450895 13 C 4.990127 2.363660 4.129343 2.416668 2.826809 14 C 3.953233 4.138757 6.363599 2.816065 5.007971 15 C 1.744557 4.162277 7.820784 2.981268 4.309046 16 C 5.225255 1.351425 3.585384 3.725969 3.282246 17 C 6.219610 3.611942 3.610836 2.754449 3.633501 18 C 2.535012 6.261032 9.942721 4.323631 5.696864 19 C 6.536643 2.337056 2.342687 4.862691 4.317434 20 C 7.373749 4.107473 2.352159 4.144167 4.593006 21 C 5.820234 3.388098 5.775700 4.225230 1.341433 22 C 1.715279 6.012145 10.129819 5.047048 5.833045 23 C 7.480528 3.588225 1.340398 4.991880 4.852345 24 C 3.981055 7.642353 11.096887 5.128692 6.701484 25 C 7.009119 4.999230 6.173573 4.079878 2.086759 26 C 4.698480 8.732787 12.401809 6.498251 7.843893 27 C 4.972888 8.058306 11.025090 4.852187 6.793315 28 C 6.073749 10.007898 13.503533 7.428439 8.888755 29 C 6.290311 9.423212 12.245562 6.034658 7.973769 30 C 6.755956 10.316576 13.431548 7.228135 8.945350 31 C 8.189652 11.715501 14.696645 8.467242 10.207259 32 H 2.789401 2.388161 6.068942 3.304411 4.041783 33 H 3.266412 3.868708 7.410777 2.536667 2.078904 34 H 3.217472 2.282726 6.429194 3.350222 2.061178 35 H 4.400462 4.968940 6.901820 2.509198 5.191928 36 H 4.818620 3.952694 5.428870 3.121365 5.134177 37 H 3.891819 4.675994 7.063258 3.836998 5.915730 38 H 5.159583 4.537286 6.319987 0.973348 2.547323 39 H 6.418937 4.489454 4.494670 2.348242 3.909377 40 H 6.954111 2.580209 2.608369 5.832392 4.986642 41 H 8.326052 5.190393 2.590282 4.773604 5.423572 42 H 5.677791 2.970145 5.834070 4.872681 2.128586 43 H 2.451420 6.819071 11.090081 6.079140 6.630843 44 H 7.964969 5.998328 6.591667 4.683080 3.127525 45 H 4.424147 8.706180 12.639474 6.988166 8.073430 46 H 4.904787 7.434314 10.098657 3.923807 6.121304 47 H 6.774656 10.869780 14.500044 8.468452 9.801749 48 H 7.116454 9.900797 12.364550 6.202478 8.289230 6 7 8 9 10 6 N 0.000000 7 N 5.225435 0.000000 8 N 7.050265 2.253771 0.000000 9 N 7.614865 10.960901 13.052496 0.000000 10 C 3.212910 2.969901 4.411973 10.375053 0.000000 11 C 2.488290 4.469062 5.834436 10.046981 1.555570 12 C 3.591463 2.427744 3.601604 10.460645 1.547727 13 C 4.647704 3.294063 4.151071 11.797959 1.531821 14 C 2.992493 5.403142 6.895998 10.063030 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534462 16 C 5.514794 4.082708 4.243468 12.911778 2.561604 17 C 5.450045 3.618982 4.525403 12.160087 2.551318 18 C 1.380655 6.098938 7.853608 6.862625 4.405110 19 C 6.840179 4.972828 4.702791 14.201577 3.854647 20 C 6.787305 4.587848 4.959858 13.510347 3.842455 21 C 6.101932 2.198886 1.322852 12.519030 3.526183 22 C 2.315797 6.493480 7.948827 7.761807 4.760197 23 C 7.360928 5.157955 5.022132 14.445953 4.320771 24 C 2.460633 6.875646 8.792436 5.387740 5.527067 25 C 6.532797 1.321996 1.355529 12.113482 4.072705 26 C 3.739854 8.073578 9.903202 4.831537 6.815543 27 C 2.842069 6.699900 8.797610 4.832293 5.589373 28 C 4.878062 8.966179 10.884458 3.509093 7.921493 29 C 4.226364 7.747388 9.885679 3.508811 6.890439 30 C 5.071045 8.819359 10.875540 2.595988 7.952719 31 C 6.474993 9.978991 12.060932 1.158047 9.282909 32 H 3.328710 4.933700 5.913550 10.941318 2.140811 33 H 3.035565 2.721109 4.204849 9.490060 2.159684 34 H 3.997292 3.302533 3.914455 11.068209 2.200610 35 H 2.751936 5.337232 7.093677 9.272351 2.809937 36 H 4.032507 5.492109 6.787153 11.025430 2.769144 37 H 3.215172 6.409173 7.848747 10.085255 3.494352 38 H 3.798428 2.055015 4.152596 9.742280 1.936751 39 H 5.212528 3.575985 4.907042 11.446038 2.725051 40 H 7.583230 5.776682 5.184922 15.052252 4.715167 41 H 7.523284 5.202275 5.604317 13.909078 4.717950 42 H 6.401578 3.226319 2.155171 13.074852 3.916614 43 H 3.358696 7.324079 8.676464 7.724955 5.770658 44 H 7.265918 2.101911 2.150991 12.362626 4.910845 45 H 4.092493 8.464403 10.136139 5.635981 7.100389 46 H 2.469767 5.934752 8.094360 5.651521 4.806297 47 H 5.842819 9.923052 11.779192 3.488884 8.902557 48 H 4.861654 7.895956 10.097132 3.487790 7.224965 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902238 3.059862 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064974 1.393639 3.840831 4.494067 17 C 3.548590 3.660850 1.395490 3.583353 4.888749 18 C 3.670975 4.425057 5.880443 4.269868 2.216360 19 C 4.441305 4.372698 2.449608 4.854235 5.829410 20 C 4.723098 4.816307 2.436798 4.643026 6.144931 21 C 4.797914 2.527942 3.431168 6.002953 5.393953 22 C 3.914108 4.506131 6.162233 4.777046 2.434727 23 C 5.056847 5.074200 2.788950 5.161956 6.512714 24 C 4.940059 5.572662 7.019698 5.312336 3.585328 25 C 5.598241 3.473855 4.010419 6.515957 6.180184 26 C 6.159290 6.718064 8.317129 6.569304 4.720261 27 C 5.225247 5.824705 7.024818 5.364670 4.127748 28 C 7.354409 7.857633 9.422493 7.643542 5.971440 29 C 6.588629 7.106429 8.299055 6.631702 5.513393 30 C 7.537523 8.025863 9.413648 7.669404 6.301427 31 C 8.921441 9.363835 10.722231 8.981408 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859294 1.092727 3.455213 4.189734 2.642436 34 H 2.721663 1.089878 2.897594 4.203661 3.033421 35 H 2.160560 4.172269 3.510029 1.090488 2.737886 36 H 2.170087 4.239845 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722421 38 H 3.227527 2.449986 2.685907 3.766344 3.750255 39 H 3.735104 3.917187 2.133568 3.577502 4.908420 40 H 5.159418 5.044437 3.426072 5.645909 6.479875 41 H 5.604077 5.735668 3.423559 5.339436 6.999094 42 H 4.942017 2.860816 3.752145 6.229892 5.528748 43 H 4.948869 5.363841 7.158917 5.825764 3.494292 44 H 6.457710 4.456949 4.797640 7.243134 7.037785 45 H 6.334167 6.888162 8.583650 6.863384 4.839146 46 H 4.580903 5.215661 6.173650 4.623080 3.727996 47 H 8.291594 8.765658 10.410312 8.612316 6.866427 48 H 7.060379 7.543578 8.550334 6.972311 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767530 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402159 4.185290 6.869993 4.129256 4.805076 22 C 6.652194 7.247103 1.368375 8.007810 8.521451 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910925 7.745818 1.475049 9.258181 9.116982 25 C 4.534322 4.153487 7.384580 5.130860 4.785855 26 C 9.125831 9.106622 2.508050 10.487311 10.473697 27 C 8.099326 7.516249 2.484396 9.395456 8.888567 28 C 10.321826 10.101033 3.778910 11.674713 11.479467 29 C 9.422822 8.687786 3.763815 10.700594 10.047401 30 C 10.454176 9.913483 4.266662 11.770945 11.286175 31 C 11.808175 11.139190 5.704587 13.109492 12.500507 32 H 2.765963 3.846649 4.315004 3.985916 4.811555 33 H 4.123122 4.471000 3.659852 5.449165 5.722601 34 H 2.942018 4.210121 4.680890 4.229875 5.209928 35 H 4.551449 3.774439 4.071497 5.567603 4.933478 36 H 3.381185 2.958794 5.335361 4.156253 3.803237 37 H 4.574380 4.589655 4.290037 5.532064 5.540545 38 H 3.962683 2.851455 4.917949 5.012596 4.165493 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335582 4.693694 7.095115 3.997585 5.204936 43 H 7.567748 8.282182 2.213694 8.914858 9.544956 44 H 5.408570 4.672782 8.125194 5.877520 5.188412 45 H 9.249257 9.498274 2.735439 10.614099 10.840236 46 H 7.330657 6.551167 2.673434 8.581857 7.912483 47 H 11.257844 11.134434 4.655182 12.619674 12.511559 48 H 9.762014 8.771675 4.633878 10.984099 10.096367 21 22 23 24 25 21 C 0.000000 22 C 6.837804 0.000000 23 C 4.756558 8.826137 0.000000 24 C 7.934569 2.536670 9.768392 0.000000 25 C 2.091530 7.702326 5.217804 8.162969 0.000000 26 C 9.018392 3.022556 11.072188 1.401370 9.328386 27 C 8.100320 3.766766 9.714155 1.400860 7.980636 28 C 10.094723 4.404357 12.174969 2.421965 10.202556 29 C 9.281129 4.948094 10.948990 2.422034 8.982074 30 C 10.212516 5.203011 12.118539 2.791751 10.044373 31 C 11.474866 6.616759 13.395563 4.229693 11.163334 32 H 4.769752 4.230483 4.838649 5.697222 5.924842 33 H 3.245722 3.817278 6.102043 4.692554 3.888682 34 H 2.642745 4.444864 5.188088 5.972090 4.134696 35 H 6.321339 4.870027 5.694114 4.863485 6.510872 36 H 5.984518 5.798459 4.302510 6.375353 6.461747 37 H 6.875138 4.677809 5.930647 5.330812 7.535793 38 H 3.770864 5.622286 5.056989 5.623110 3.250999 39 H 4.680497 7.217182 3.372257 7.354255 4.238030 40 H 4.581422 8.524503 2.163060 9.986852 5.829526 41 H 5.641849 9.388826 2.141541 9.781194 5.300076 42 H 1.081185 6.861981 4.882253 8.273774 3.152447 43 H 7.557569 1.079923 9.796757 2.941685 8.488368 44 H 3.135873 8.551674 5.751259 8.775026 1.080506 45 H 9.162960 2.726929 11.317272 2.161999 9.694863 46 H 7.454976 4.031111 8.803351 2.146696 7.218921 47 H 10.969164 5.068154 13.169611 3.406309 11.139312 48 H 9.610319 5.890344 11.100759 3.406711 9.086268 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805509 6.152550 8.075688 7.531568 8.391764 33 H 5.792710 4.971697 6.892154 6.216013 7.073052 34 H 7.002942 6.439708 8.235328 7.760983 8.568237 35 H 6.183874 4.662461 7.124313 5.845816 6.978315 36 H 7.651092 6.349423 8.708746 7.584965 8.678822 37 H 6.461462 5.534618 7.555089 6.775360 7.690712 38 H 6.962012 5.267262 7.824808 6.357218 7.560735 39 H 8.745056 6.945567 9.631537 8.025175 9.310946 40 H 11.157769 10.230838 12.393538 11.562812 12.578045 41 H 11.162450 9.422367 12.094518 10.502159 11.793647 42 H 9.287838 8.600879 10.443785 9.836378 10.691886 43 H 2.916088 4.304252 4.246765 5.302424 5.276892 44 H 9.947158 8.448700 10.720513 9.341189 10.442399 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398682 3.329164 0.000000 34 H 9.946930 2.562138 1.782539 0.000000 35 H 8.226897 3.061649 4.269609 4.699688 0.000000 36 H 9.963392 2.502393 4.747982 4.521843 1.777480 37 H 9.003313 2.488094 4.909167 4.831489 1.774752 38 H 8.741212 4.038719 2.568012 3.507105 3.450684 39 H 10.467937 4.301062 4.513785 4.670727 3.444623 40 H 13.943085 4.520720 6.127513 4.696260 6.453733 41 H 12.943860 5.785756 6.577198 6.217356 5.484682 42 H 12.000933 4.678425 3.636455 2.534655 6.707183 43 H 6.618956 5.166569 4.632175 5.206704 5.932625 44 H 11.473252 6.864984 4.778306 5.186492 7.124823 45 H 4.587349 6.825804 5.997165 7.006942 6.639306 46 H 4.600700 5.592621 4.468154 5.939849 3.822064 47 H 2.674357 8.951053 7.786838 9.075388 8.139040 48 H 2.673182 8.067997 6.701692 8.300875 6.074192 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801232 0.000000 39 H 3.095571 4.632691 2.389882 0.000000 40 H 4.975489 6.200917 5.988358 4.955792 0.000000 41 H 4.460491 6.230150 4.724758 2.501792 4.297665 42 H 6.205221 6.991481 4.582162 5.346224 4.212524 43 H 6.842711 5.654942 6.600614 8.272140 9.365415 44 H 7.148528 8.296895 3.768046 4.598894 6.604839 45 H 7.950836 6.661195 7.482067 9.248867 11.196742 46 H 5.533333 4.945291 4.345998 5.923684 9.468866 47 H 9.689028 8.460616 8.859065 10.691139 13.301381 48 H 7.840447 7.199083 6.449737 8.003801 11.902866 41 42 43 44 45 41 H 0.000000 42 H 6.127868 0.000000 43 H 10.431206 7.513228 0.000000 44 H 5.502914 4.168881 9.341027 0.000000 45 H 11.600608 9.310654 2.267047 10.392939 0.000000 46 H 8.400492 8.022870 4.774079 7.655371 4.295411 47 H 13.147650 11.271440 4.702729 11.667767 2.461252 48 H 10.446540 10.256066 6.322301 9.330885 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609368855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-100102.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2737 1990. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000771 -0.000003091 -0.000001960 2 9 0.000000513 -0.000002428 -0.000000136 3 9 -0.000000303 0.000001262 0.000000616 4 8 -0.000000182 0.000001431 0.000000746 5 7 0.000000055 -0.000001117 0.000003070 6 7 0.000000101 -0.000000192 -0.000001537 7 7 -0.000000291 0.000000301 0.000004020 8 7 -0.000000131 -0.000001334 0.000005281 9 7 -0.000000549 0.000002707 -0.000001100 10 6 -0.000000083 0.000000030 0.000000249 11 6 0.000000192 -0.000000479 -0.000001593 12 6 0.000000202 -0.000001444 0.000001524 13 6 -0.000000072 0.000000446 0.000000367 14 6 -0.000000030 0.000001081 -0.000002729 15 6 0.000000338 -0.000001126 -0.000001677 16 6 0.000000158 -0.000000812 0.000000156 17 6 -0.000000404 0.000001837 0.000000654 18 6 0.000000372 -0.000001105 -0.000001690 19 6 0.000000109 -0.000000625 0.000000236 20 6 -0.000000521 0.000002251 0.000000744 21 6 0.000000140 -0.000001975 0.000003936 22 6 0.000000673 -0.000002791 -0.000001963 23 6 -0.000000229 0.000000984 0.000000567 24 6 0.000000176 -0.000000305 -0.000001563 25 6 -0.000000284 0.000000083 0.000005195 26 6 0.000000311 -0.000001123 -0.000002005 27 6 -0.000000194 0.000001318 -0.000001040 28 6 0.000000161 -0.000000402 -0.000001788 29 6 -0.000000470 0.000002124 -0.000000996 30 6 -0.000000269 0.000001247 -0.000001305 31 6 -0.000000131 0.000002171 -0.000001294 32 1 0.000000389 -0.000001459 -0.000001916 33 1 0.000000175 -0.000001393 0.000001595 34 1 0.000000486 -0.000002618 0.000001037 35 1 -0.000000283 0.000002005 -0.000002404 36 1 -0.000000146 0.000001460 -0.000002686 37 1 0.000000131 0.000000663 -0.000004021 38 1 -0.000000508 0.000001516 0.000001821 39 1 -0.000000651 0.000002916 0.000000820 40 1 0.000000317 -0.000001599 0.000000068 41 1 -0.000000765 0.000003476 0.000000997 42 1 0.000000424 -0.000003152 0.000003434 43 1 0.000000885 -0.000003748 -0.000002052 44 1 -0.000000598 0.000001044 0.000006217 45 1 0.000000646 -0.000002379 -0.000002423 46 1 -0.000000341 0.000001966 -0.000000753 47 1 0.000000356 -0.000000999 -0.000002181 48 1 -0.000000646 0.000003379 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001708 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 0.000000050 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= -6.37D-12 DEPred=-2.84D-11 R= 2.24D-01 Trust test= 2.24D-01 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.65718455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.112897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757916 -1.550532 2.613073 2 9 0 -3.555520 -0.924494 1.740365 3 9 0 -6.938717 -0.986787 -1.491375 4 8 0 -0.783478 0.306970 -1.221721 5 7 0 -2.203969 2.004668 0.784587 6 7 0 1.569249 -1.036880 0.238652 7 7 0 -1.994820 2.742653 -0.325184 8 7 0 -3.829971 3.466236 0.764831 9 7 0 8.696950 0.780110 -1.731269 10 6 0 -1.506685 -0.179424 -0.116617 11 6 0 -0.867541 -1.537770 0.291043 12 6 0 -1.387886 0.834104 1.047044 13 6 0 -2.976264 -0.397488 -0.489794 14 6 0 -0.783487 -2.491083 -0.903674 15 6 0 0.498771 -1.349418 0.899633 16 6 0 -3.934640 -0.764444 0.453120 17 6 0 -3.420265 -0.237460 -1.803053 18 6 0 2.669168 -0.932592 1.066609 19 6 0 -5.270052 -0.968578 0.152830 20 6 0 -4.752013 -0.433270 -2.158152 21 6 0 -3.306840 2.438534 1.412981 22 6 0 2.416290 -1.173630 2.389637 23 6 0 -5.651795 -0.795561 -1.168993 24 6 0 3.973962 -0.574159 0.479405 25 6 0 -2.993688 3.608025 -0.292517 26 6 0 5.158133 -0.666353 1.223096 27 6 0 4.034370 -0.132100 -0.848505 28 6 0 6.375404 -0.316896 0.660537 29 6 0 5.247192 0.218367 -1.422446 30 6 0 6.421068 0.127638 -0.666469 31 6 0 7.681739 0.489042 -1.256192 32 1 0 -1.519428 -1.969341 1.057736 33 1 0 -0.343580 1.144370 1.131979 34 1 0 -1.718994 0.407364 1.993666 35 1 0 -0.125214 -2.073225 -1.666062 36 1 0 -1.773562 -2.650995 -1.336573 37 1 0 -0.383505 -3.455304 -0.583063 38 1 0 -1.026603 1.241807 -1.341617 39 1 0 -2.695048 0.039502 -2.559111 40 1 0 -5.980304 -1.249157 0.920304 41 1 0 -5.093567 -0.310058 -3.178686 42 1 0 -3.674915 1.985454 2.323036 43 1 0 3.095595 -1.143293 3.228600 44 1 0 -3.115237 4.364808 -1.054093 45 1 0 5.135385 -1.024812 2.246393 46 1 0 3.117526 -0.064934 -1.422044 47 1 0 7.289596 -0.391440 1.238435 48 1 0 5.290871 0.562643 -2.449608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445140 0.000000 3 F 8.740850 4.679108 0.000000 4 O 4.531209 4.239655 6.295513 0.000000 5 N 4.975497 3.364550 6.045382 2.987515 0.000000 6 N 2.561245 5.341445 8.682223 3.077978 4.877113 7 N 5.885775 4.488903 6.301654 2.864207 1.349057 8 N 7.045045 4.506163 5.880832 4.817517 2.186425 9 N 9.345237 12.848383 15.737013 9.505894 11.254293 10 C 3.802573 2.863781 5.661163 1.407430 2.463459 11 C 2.834448 3.114783 6.351360 2.387171 3.818180 12 C 3.569790 2.876108 6.369532 2.406340 1.450895 13 C 4.990130 2.363659 4.129343 2.416668 2.826807 14 C 3.953236 4.138757 6.363580 2.816070 5.007971 15 C 1.744558 4.162291 7.820783 2.981262 4.309052 16 C 5.225267 1.351425 3.585384 3.725968 3.282236 17 C 6.219608 3.611942 3.610837 2.754450 3.633510 18 C 2.535012 6.261051 9.942720 4.323625 5.696885 19 C 6.536656 2.337056 2.342687 4.862691 4.317427 20 C 7.373749 4.107473 2.352158 4.144167 4.593014 21 C 5.820233 3.388065 5.775694 4.225231 1.341433 22 C 1.715279 6.012166 10.129823 5.047038 5.833057 23 C 7.480535 3.588225 1.340398 4.991880 4.852346 24 C 3.981055 7.642372 11.096882 5.128689 6.701516 25 C 7.009116 4.999200 6.173557 4.079879 2.086759 26 C 4.698480 8.732809 12.401807 6.498248 7.843927 27 C 4.972889 8.058323 11.025081 4.852188 6.793352 28 C 6.073749 10.007919 13.503529 7.428438 8.888795 29 C 6.290311 9.423229 12.245551 6.034660 7.973811 30 C 6.755956 10.316596 13.431540 7.228136 8.945394 31 C 8.189652 11.715521 14.696636 8.467245 10.207307 32 H 2.789403 2.388171 6.068944 3.304412 4.041776 33 H 3.266409 3.868706 7.410779 2.536662 2.078904 34 H 3.217468 2.282726 6.429205 3.350221 2.061178 35 H 4.400468 4.968936 6.901789 2.509199 5.191928 36 H 4.818621 3.952686 5.428847 3.121380 5.134177 37 H 3.891823 4.676002 7.063244 3.837000 5.915729 38 H 5.159578 4.537279 6.319980 0.973348 2.547330 39 H 6.418929 4.489454 4.494670 2.348244 3.909392 40 H 6.954128 2.580210 2.608369 5.832392 4.986632 41 H 8.326049 5.190393 2.590282 4.773604 5.423584 42 H 5.677790 2.970111 5.834068 4.872680 2.128585 43 H 2.451420 6.819094 11.090089 6.079130 6.630855 44 H 7.964965 5.998297 6.591645 4.683082 3.127525 45 H 4.424147 8.706203 12.639474 6.988162 8.073460 46 H 4.904787 7.434327 10.098645 3.923809 6.121338 47 H 6.774656 10.869803 14.500041 8.468451 9.801790 48 H 7.116455 9.900812 12.364537 6.202483 8.289275 6 7 8 9 10 6 N 0.000000 7 N 5.225454 0.000000 8 N 7.050284 2.253771 0.000000 9 N 7.614864 10.960958 13.052568 0.000000 10 C 3.212914 2.969901 4.411967 10.375065 0.000000 11 C 2.488289 4.469062 5.834428 10.046980 1.555570 12 C 3.591479 2.427744 3.601603 10.460681 1.547727 13 C 4.647703 3.294057 4.151056 11.797962 1.531821 14 C 2.992488 5.403144 6.895986 10.063017 2.546810 15 C 1.296341 4.946030 6.476627 8.869424 2.534463 16 C 5.514799 4.082694 4.243440 12.911788 2.561604 17 C 5.450035 3.618986 4.525401 12.160078 2.551318 18 C 1.380655 6.098959 7.853634 6.862625 4.405114 19 C 6.840181 4.972814 4.702761 14.201581 3.854647 20 C 6.787295 4.587850 4.959853 13.510334 3.842455 21 C 6.101950 2.198886 1.322851 12.519091 3.526178 22 C 2.315797 6.493490 7.948844 7.761808 4.760198 23 C 7.360923 5.157949 5.022115 14.445947 4.320771 24 C 2.460633 6.875679 8.792476 5.387740 5.527074 25 C 6.532816 1.321996 1.355529 12.113552 4.072701 26 C 3.739853 8.073613 9.903247 4.831538 6.815550 27 C 2.842069 6.699940 8.797655 4.832293 5.589381 28 C 4.878061 8.966222 10.884513 3.509093 7.921501 29 C 4.226364 7.747435 9.885734 3.508811 6.890448 30 C 5.071045 8.819408 10.875599 2.595989 7.952728 31 C 6.474993 9.979045 12.060999 1.158047 9.282920 32 H 3.328710 4.933696 5.913536 10.941317 2.140811 33 H 3.035589 2.721108 4.204852 9.490104 2.159684 34 H 3.997306 3.302533 3.914455 11.068241 2.200612 35 H 2.751936 5.337234 7.093666 9.272343 2.809933 36 H 4.032504 5.492113 6.787138 11.025420 2.769148 37 H 3.215158 6.409174 7.848737 10.085225 3.494352 38 H 3.798436 2.055022 4.152599 9.742304 1.936750 39 H 5.212514 3.576000 4.907051 11.446023 2.725052 40 H 7.583235 5.776665 5.184885 15.052260 4.715167 41 H 7.523270 5.202283 5.604320 13.909056 4.717950 42 H 6.401594 3.226319 2.155171 13.074910 3.916609 43 H 3.358696 7.324090 8.676485 7.724957 5.770659 44 H 7.265937 2.101911 2.150991 12.362702 4.910840 45 H 4.092493 8.464434 10.136180 5.635981 7.100394 46 H 2.469768 5.934790 8.094399 5.651522 4.806305 47 H 5.842818 9.923095 11.779250 3.488884 8.902565 48 H 4.861654 7.896006 10.097189 3.487790 7.224976 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521242 2.530145 0.000000 14 C 1.530758 3.902238 3.059854 0.000000 15 C 1.507536 2.889458 3.861676 2.489880 0.000000 16 C 3.167238 3.064973 1.393639 3.840824 4.494073 17 C 3.548583 3.660856 1.395490 3.583335 4.888742 18 C 3.670975 4.425074 5.880445 4.269864 2.216360 19 C 4.441305 4.372699 2.449608 4.854224 5.829414 20 C 4.723092 4.816313 2.436798 4.643006 6.144925 21 C 4.797908 2.527942 3.431160 6.002943 5.393958 22 C 3.914108 4.506141 6.162237 4.777045 2.434727 23 C 5.056844 5.074204 2.788950 5.161939 6.512713 24 C 4.940059 5.572686 7.019701 5.312328 3.585328 25 C 5.598237 3.473855 4.010406 6.515951 6.180189 26 C 6.159289 6.718089 8.317132 6.569295 4.720261 27 C 5.225247 5.824733 7.024819 5.364661 4.127749 28 C 7.354408 7.857662 9.422497 7.643531 5.971439 29 C 6.588629 7.106460 8.299057 6.631692 5.513393 30 C 7.537522 8.025894 9.413651 7.669393 6.301427 31 C 8.921440 9.363870 10.722235 8.981396 7.721564 32 H 1.095001 2.806550 2.643472 2.158924 2.117174 33 H 2.859298 1.092727 3.455213 4.189740 2.642446 34 H 2.721662 1.089878 2.897601 4.203659 3.033425 35 H 2.160560 4.172271 3.510012 1.090488 2.737890 36 H 2.170087 4.239846 2.691063 1.092347 3.443576 37 H 2.162241 4.697345 4.010154 1.092017 2.722416 38 H 3.227527 2.449990 2.685901 3.766347 3.750256 39 H 3.735096 3.917195 2.133568 3.577484 4.908409 40 H 5.159419 5.044436 3.426072 5.645899 6.479883 41 H 5.604069 5.735675 3.423559 5.339413 6.999085 42 H 4.942009 2.860815 3.752138 6.229879 5.528752 43 H 4.948869 5.363850 7.158921 5.825762 3.494291 44 H 6.457706 4.456949 4.797626 7.243130 7.037789 45 H 6.334165 6.888184 8.583654 6.863376 4.839146 46 H 4.580903 5.215688 6.173650 4.623073 3.727997 47 H 8.291593 8.765687 10.410316 8.612305 6.866427 48 H 7.060379 7.543610 8.550336 6.972301 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634374 6.767522 0.000000 19 C 1.383897 2.789575 7.991715 0.000000 20 C 2.756178 1.392117 8.106931 2.428078 0.000000 21 C 3.402138 4.185294 6.870017 4.129237 4.805078 22 C 6.652206 7.247098 1.368375 8.007822 8.521448 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910934 7.745810 1.475049 9.258187 9.116973 25 C 4.534297 4.153485 7.384604 5.130835 4.785850 26 C 9.125842 9.106615 2.508050 10.487319 10.473688 27 C 8.099333 7.516238 2.484396 9.395458 8.888554 28 C 10.321837 10.101025 3.778910 11.674721 11.479457 29 C 9.422829 8.687776 3.763815 10.700597 10.047387 30 C 10.454185 9.913473 4.266661 11.770949 11.286163 31 C 11.808185 11.139181 5.704587 13.109497 12.500495 32 H 2.765969 3.846649 4.315004 3.985921 4.811555 33 H 4.123121 4.471002 3.659877 5.449166 5.722603 34 H 2.942024 4.210130 4.680906 4.229883 5.209939 35 H 4.551435 3.774409 4.071499 5.567583 4.933445 36 H 3.381173 2.958781 5.335358 4.156235 3.803218 37 H 4.574381 4.589641 4.290023 5.532060 5.540529 38 H 3.962676 2.851451 4.917956 5.012588 4.165488 39 H 3.355063 1.083638 6.547184 3.873177 2.148345 40 H 2.153590 3.872209 8.656499 1.082680 3.413394 41 H 3.839217 2.167389 8.869618 3.400558 1.083203 42 H 3.335563 4.693698 7.095138 3.997569 5.204941 43 H 7.567762 8.282179 2.213694 8.914872 9.544956 44 H 5.408544 4.672778 8.125218 5.877492 5.188404 45 H 9.249269 9.498268 2.735439 10.614109 10.840230 46 H 7.330661 6.551156 2.673434 8.581857 7.912469 47 H 11.257856 11.134427 4.655182 12.619682 12.511550 48 H 9.762020 8.771664 4.633879 10.984099 10.096351 21 22 23 24 25 21 C 0.000000 22 C 6.837821 0.000000 23 C 4.756551 8.826142 0.000000 24 C 7.934605 2.536670 9.768390 0.000000 25 C 2.091530 7.702340 5.217788 8.163007 0.000000 26 C 9.018433 3.022557 11.072187 1.401369 9.328428 27 C 8.100360 3.766766 9.714149 1.400860 7.980680 28 C 10.094771 4.404357 12.174967 2.421965 10.202607 29 C 9.281177 4.948094 10.948982 2.422034 8.982129 30 C 10.212568 5.203012 12.118534 2.791751 10.044430 31 C 11.474923 6.616759 13.395557 4.229693 11.163399 32 H 4.769739 4.230484 4.838651 5.697221 5.924833 33 H 3.245725 3.817291 6.102045 4.692586 3.888683 34 H 2.642745 4.444874 5.188099 5.972112 4.134696 35 H 6.321331 4.870031 5.694085 4.863483 6.510866 36 H 5.984505 5.798458 4.302489 6.375348 6.461741 37 H 6.875130 4.677802 5.930635 5.330793 7.535787 38 H 3.770868 5.622287 5.056982 5.623123 3.251003 39 H 4.680508 7.217172 3.372257 7.354240 4.238041 40 H 4.581398 8.524519 2.163060 9.986862 5.829496 41 H 5.641858 9.388819 2.141541 9.781179 5.300078 42 H 1.081185 6.861998 4.882250 8.273809 3.152448 43 H 7.557588 1.079923 9.796764 2.941685 8.488384 44 H 3.135873 8.551688 5.751238 8.775065 1.080506 45 H 9.162997 2.726930 11.317274 2.161999 9.694900 46 H 7.455011 4.031111 8.803343 2.146696 7.218961 47 H 10.969214 5.068155 13.169610 3.406309 11.139365 48 H 9.610369 5.890344 11.100749 3.406712 9.086326 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805508 6.152550 8.075686 7.531568 8.391763 33 H 5.792742 4.971734 6.892191 6.216052 7.073092 34 H 7.002965 6.439732 8.235354 7.761011 8.568265 35 H 6.183872 4.662457 7.124309 5.845809 6.978309 36 H 7.651085 6.349419 8.708738 7.584959 8.678814 37 H 6.461440 5.534597 7.555064 6.775335 7.690686 38 H 6.962025 5.267279 7.824825 6.357238 7.560755 39 H 8.745042 6.945551 9.631523 8.025159 9.310931 40 H 11.157782 10.230845 12.393551 11.562818 12.578054 41 H 11.162436 9.422348 12.094501 10.502138 11.793627 42 H 9.287878 8.600917 10.443832 9.836423 10.691936 43 H 2.916089 4.304253 4.246766 5.302425 5.276893 44 H 9.947202 8.448747 10.720568 9.341247 10.442461 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800989 0.000000 33 H 8.398724 3.329163 0.000000 34 H 9.946961 2.562132 1.782539 0.000000 35 H 8.226890 3.061650 4.269618 4.699688 0.000000 36 H 9.963384 2.502389 4.747988 4.521839 1.777479 37 H 9.003284 2.488097 4.909171 4.831487 1.774751 38 H 8.741235 4.038719 2.568013 3.507109 3.450683 39 H 10.467922 4.301060 4.513787 4.670737 3.444590 40 H 13.943094 4.520726 6.127514 4.696268 6.453716 41 H 12.943839 5.785755 6.577200 6.217368 5.484644 42 H 12.000988 4.678409 3.636458 2.534656 6.707172 43 H 6.618957 5.166570 4.632186 5.206714 5.932630 44 H 11.473321 6.864975 4.778307 5.186492 7.124818 45 H 4.587349 6.825803 5.997194 7.006962 6.639306 46 H 4.600700 5.592622 4.468188 5.939871 3.822059 47 H 2.674358 8.951051 7.786875 9.075414 8.139036 48 H 2.673183 8.067997 6.701732 8.300904 6.074185 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963822 4.801233 0.000000 39 H 3.095563 4.632674 2.389882 0.000000 40 H 4.975472 6.200916 5.988350 4.955792 0.000000 41 H 4.460471 6.230130 4.724754 2.501791 4.297665 42 H 6.205202 6.991468 4.582166 5.346234 4.212503 43 H 6.842709 5.654936 6.600614 8.272130 9.365435 44 H 7.148523 8.296890 3.768049 4.598904 6.604805 45 H 7.950829 6.661176 7.482078 9.248855 11.196758 46 H 5.533332 4.945272 4.346015 5.923668 9.468869 47 H 9.689019 8.460590 8.859082 10.691125 13.301395 48 H 7.840442 7.199057 6.449759 8.003784 11.902869 41 42 43 44 45 41 H 0.000000 42 H 6.127878 0.000000 43 H 10.431202 7.513249 0.000000 44 H 5.502914 4.168881 9.341043 0.000000 45 H 11.600596 9.310691 2.267049 10.392978 0.000000 46 H 8.400471 8.022902 4.774079 7.655413 4.295411 47 H 13.147634 11.271489 4.702731 11.667824 2.461252 48 H 10.446517 10.256112 6.322301 9.330947 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617383 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6606896256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1395 820. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 963. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2897 1264. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000686 -0.000003278 -0.000001993 2 9 0.000000480 -0.000002442 -0.000000187 3 9 -0.000000320 0.000001334 0.000000659 4 8 -0.000000420 0.000001423 0.000000644 5 7 -0.000000083 -0.000001229 0.000002866 6 7 0.000000192 -0.000000238 -0.000001480 7 7 -0.000000305 0.000000049 0.000003890 8 7 -0.000000063 -0.000000982 0.000005325 9 7 -0.000000379 0.000002872 -0.000001134 10 6 0.000000150 0.000000022 0.000000353 11 6 0.000000102 -0.000000365 -0.000001482 12 6 0.000000235 -0.000001332 0.000001389 13 6 -0.000000201 0.000000354 0.000000402 14 6 -0.000000028 0.000000912 -0.000002797 15 6 0.000000346 -0.000001050 -0.000001721 16 6 0.000000225 -0.000000892 0.000000239 17 6 -0.000000527 0.000001959 0.000000576 18 6 0.000000281 -0.000001098 -0.000001774 19 6 0.000000053 -0.000000598 0.000000164 20 6 -0.000000483 0.000002291 0.000000800 21 6 0.000000280 -0.000002064 0.000003990 22 6 0.000000770 -0.000002747 -0.000001885 23 6 -0.000000189 0.000000935 0.000000520 24 6 0.000000109 -0.000000328 -0.000001627 25 6 -0.000000327 0.000000053 0.000005380 26 6 0.000000386 -0.000001166 -0.000001988 27 6 -0.000000244 0.000001300 -0.000001052 28 6 0.000000231 -0.000000261 -0.000002000 29 6 -0.000000192 0.000002099 -0.000000796 30 6 0.000000014 0.000001369 -0.000001427 31 6 -0.000000767 0.000001883 -0.000001049 32 1 0.000000418 -0.000001421 -0.000001954 33 1 0.000000188 -0.000001453 0.000001621 34 1 0.000000441 -0.000002611 0.000000992 35 1 -0.000000245 0.000002019 -0.000002385 36 1 -0.000000099 0.000001465 -0.000002672 37 1 0.000000120 0.000000675 -0.000004017 38 1 -0.000000397 0.000001550 0.000001912 39 1 -0.000000601 0.000002905 0.000000861 40 1 0.000000343 -0.000001597 0.000000091 41 1 -0.000000780 0.000003496 0.000001014 42 1 0.000000380 -0.000003116 0.000003467 43 1 0.000000910 -0.000003690 -0.000002073 44 1 -0.000000584 0.000001032 0.000006214 45 1 0.000000620 -0.000002378 -0.000002434 46 1 -0.000000358 0.000001929 -0.000000742 47 1 0.000000310 -0.000000962 -0.000002197 48 1 -0.000000676 0.000003371 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001711 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 0.000000086 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= 5.00D-12 DEPred=-1.11D-11 R=-4.49D-01 Trust test=-4.49D-01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.62800933D-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= 1.59817039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09781 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 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0.00001 0.02108 D103 0.00804 0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12059 -0.00000 0.00000 0.00000 0.00000 -3.12059 D105 3.13519 -0.00000 0.00000 -0.00001 -0.00001 3.13518 D106 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000214 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.250688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757905 -1.550586 2.613062 2 9 0 -3.555502 -0.924519 1.740373 3 9 0 -6.938750 -0.986746 -1.491313 4 8 0 -0.783487 0.306916 -1.221754 5 7 0 -2.203928 2.004658 0.784542 6 7 0 1.569240 -1.036906 0.238648 7 7 0 -1.994769 2.742624 -0.325239 8 7 0 -3.829869 3.466293 0.764805 9 7 0 8.696919 0.780223 -1.731226 10 6 0 -1.506685 -0.179458 -0.116637 11 6 0 -0.867550 -1.537806 0.291032 12 6 0 -1.387867 0.834081 1.047012 13 6 0 -2.976273 -0.397508 -0.489793 14 6 0 -0.783497 -2.491125 -0.903682 15 6 0 0.498762 -1.349457 0.899623 16 6 0 -3.934638 -0.764457 0.453135 17 6 0 -3.420293 -0.237466 -1.803043 18 6 0 2.669155 -0.932616 1.066608 19 6 0 -5.270058 -0.968572 0.152865 20 6 0 -4.752049 -0.433256 -2.158123 21 6 0 -3.306766 2.438576 1.412955 22 6 0 2.416277 -1.173667 2.389634 23 6 0 -5.651820 -0.795541 -1.168951 24 6 0 3.973946 -0.574160 0.479412 25 6 0 -2.993601 3.608038 -0.292560 26 6 0 5.158118 -0.666361 1.223100 27 6 0 4.034350 -0.132067 -0.848487 28 6 0 6.375385 -0.316875 0.660550 29 6 0 5.247169 0.218426 -1.422418 30 6 0 6.421046 0.127693 -0.666443 31 6 0 7.681711 0.489127 -1.256157 32 1 0 -1.519439 -1.969371 1.057725 33 1 0 -0.343556 1.144327 1.131948 34 1 0 -1.718986 0.407355 1.993636 35 1 0 -0.125214 -2.073276 -1.666065 36 1 0 -1.773571 -2.651029 -1.336586 37 1 0 -0.383526 -3.455348 -0.583063 38 1 0 -1.026594 1.241759 -1.341650 39 1 0 -2.695083 0.039492 -2.559110 40 1 0 -5.980300 -1.249145 0.920349 41 1 0 -5.093618 -0.310032 -3.178650 42 1 0 -3.674844 1.985520 2.323021 43 1 0 3.095580 -1.143327 3.228597 44 1 0 -3.115133 4.364819 -1.054141 45 1 0 5.135374 -1.024847 2.246388 46 1 0 3.117505 -0.064896 -1.422025 47 1 0 7.289578 -0.391423 1.238447 48 1 0 5.290844 0.562730 -2.449572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445112 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531227 4.239658 6.295514 0.000000 5 N 4.975510 3.364587 6.045375 2.987508 0.000000 6 N 2.561245 5.341422 8.682233 3.077979 4.877079 7 N 5.885786 4.488940 6.301657 2.864196 1.349057 8 N 7.045055 4.506244 5.880881 4.817523 2.186425 9 N 9.345236 12.848344 15.737023 9.505876 11.254189 10 C 3.802580 2.863783 5.661164 1.407430 2.463459 11 C 2.834447 3.114771 6.351370 2.387172 3.818181 12 C 3.569802 2.876120 6.369522 2.406341 1.450895 13 C 4.990128 2.363660 4.129343 2.416669 2.826809 14 C 3.953229 4.138754 6.363616 2.816062 5.007971 15 C 1.744557 4.162269 7.820788 2.981271 4.309044 16 C 5.225251 1.351425 3.585384 3.725969 3.282253 17 C 6.219615 3.611942 3.610836 2.754450 3.633491 18 C 2.535012 6.261021 9.942723 4.323630 5.696848 19 C 6.536639 2.337056 2.342687 4.862692 4.317438 20 C 7.373752 4.107473 2.352159 4.144167 4.592997 21 C 5.820243 3.388138 5.775718 4.225235 1.341433 22 C 1.715280 6.012134 10.129818 5.047052 5.833040 23 C 7.480528 3.588225 1.340398 4.991880 4.852341 24 C 3.981054 7.642340 11.096888 5.128687 6.701457 25 C 7.009125 4.999263 6.173594 4.079879 2.086758 26 C 4.698481 8.732776 12.401811 6.498250 7.843876 27 C 4.972887 8.058289 11.025091 4.852173 6.793267 28 C 6.073749 10.007885 13.503535 7.428435 8.888729 29 C 6.290310 9.423194 12.245563 6.034642 7.973715 30 C 6.755956 10.316560 13.431550 7.228124 8.945307 31 C 8.189651 11.715483 14.696646 8.467229 10.207210 32 H 2.789399 2.388153 6.068944 3.304412 4.041789 33 H 3.266416 3.868708 7.410774 2.536674 2.078904 34 H 3.217485 2.282722 6.429178 3.350222 2.061178 35 H 4.400459 4.968938 6.901837 2.509193 5.191923 36 H 4.818617 3.952695 5.428891 3.121361 5.134180 37 H 3.891812 4.675990 7.063277 3.836995 5.915730 38 H 5.159591 4.537291 6.319986 0.973348 2.547317 39 H 6.418943 4.489454 4.494671 2.348240 3.909362 40 H 6.954104 2.580208 2.608370 5.832392 4.986649 41 H 8.326057 5.190394 2.590281 4.773604 5.423558 42 H 5.677801 2.970193 5.834089 4.872688 2.128586 43 H 2.451422 6.819060 11.090080 6.079145 6.630837 44 H 7.964975 5.998360 6.591692 4.683081 3.127525 45 H 4.424148 8.706172 12.639475 6.988170 8.073428 46 H 4.904785 7.434295 10.098658 3.923786 6.121245 47 H 6.774657 10.869769 14.500046 8.468450 9.801728 48 H 7.116453 9.900777 12.364551 6.202457 8.289164 6 7 8 9 10 6 N 0.000000 7 N 5.225417 0.000000 8 N 7.050250 2.253771 0.000000 9 N 7.614865 10.960839 13.052416 0.000000 10 C 3.212905 2.969900 4.411986 10.375038 0.000000 11 C 2.488290 4.469060 5.834450 10.046982 1.555570 12 C 3.591451 2.427744 3.601605 10.460612 1.547726 13 C 4.647703 3.294064 4.151096 11.797949 1.531822 14 C 2.992497 5.403138 6.896017 10.063043 2.546810 15 C 1.296341 4.946020 6.476625 8.869424 2.534462 16 C 5.514790 4.082717 4.243508 12.911766 2.561605 17 C 5.450050 3.618973 4.525420 12.160085 2.551318 18 C 1.380655 6.098919 7.853585 6.862625 4.405106 19 C 6.840178 4.972835 4.702833 14.201568 3.854648 20 C 6.787311 4.587839 4.959879 13.510348 3.842455 21 C 6.101919 2.198886 1.322852 12.518964 3.526194 22 C 2.315797 6.493473 7.948813 7.761806 4.760197 23 C 7.360931 5.157954 5.022165 14.445951 4.320772 24 C 2.460633 6.875615 8.792397 5.387740 5.527059 25 C 6.532779 1.321996 1.355528 12.113403 4.072713 26 C 3.739852 8.073557 9.903170 4.831538 6.815539 27 C 2.842070 6.699844 8.797548 4.832292 5.589358 28 C 4.878061 8.966148 10.884413 3.509093 7.921486 29 C 4.226365 7.747325 9.885606 3.508810 6.890422 30 C 5.071045 8.819310 10.875476 2.595988 7.952707 31 C 6.474993 9.978934 12.060858 1.158047 9.282895 32 H 3.328711 4.933703 5.913572 10.941320 2.140813 33 H 3.035548 2.721112 4.204842 9.490022 2.159685 34 H 3.997288 3.302533 3.914455 11.068184 2.200608 35 H 2.751939 5.337223 7.093689 9.272364 2.809936 36 H 4.032510 5.492108 6.787182 11.025442 2.769146 37 H 3.215177 6.409169 7.848767 10.085278 3.494352 38 H 3.798422 2.055007 4.152596 9.742252 1.936751 39 H 5.212536 3.575967 4.907047 11.446037 2.725051 40 H 7.583226 5.776692 5.184969 15.052240 4.715167 41 H 7.523294 5.202262 5.604331 13.909083 4.717951 42 H 6.401569 3.226320 2.155170 13.074791 3.916627 43 H 3.358696 7.324072 8.676446 7.724952 5.770657 44 H 7.265899 2.101911 2.150991 12.362538 4.910852 45 H 4.092490 8.464398 10.136124 5.635982 7.100388 46 H 2.469770 5.934683 8.094290 5.651520 4.806277 47 H 5.842817 9.923027 11.779152 3.488885 8.902552 48 H 4.861656 7.895878 10.097044 3.487788 7.224945 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521245 2.530141 0.000000 14 C 1.530758 3.902237 3.059869 0.000000 15 C 1.507537 2.889451 3.861677 2.489880 0.000000 16 C 3.167235 3.064972 1.393639 3.840836 4.494064 17 C 3.548595 3.660844 1.395490 3.583367 4.888754 18 C 3.670975 4.425046 5.880441 4.269871 2.216359 19 C 4.441306 4.372696 2.449607 4.854244 5.829409 20 C 4.723105 4.816300 2.436797 4.643043 6.144936 21 C 4.797927 2.527943 3.431188 6.002969 5.393954 22 C 3.914109 4.506128 6.162233 4.777047 2.434727 23 C 5.056852 5.074195 2.788950 5.161970 6.512717 24 C 4.940059 5.572643 7.019694 5.312341 3.585327 25 C 5.598248 3.473856 4.010437 6.515966 6.180182 26 C 6.159289 6.718054 8.317127 6.569304 4.720260 27 C 5.225249 5.824671 7.024809 5.364685 4.127749 28 C 7.354409 7.857616 9.422489 7.643545 5.971439 29 C 6.588630 7.106392 8.299046 6.631719 5.513394 30 C 7.537524 8.025835 9.413641 7.669415 6.301427 31 C 8.921442 9.363804 10.722223 8.981420 7.721564 32 H 1.095001 2.806558 2.643469 2.158924 2.117173 33 H 2.859292 1.092727 3.455213 4.189731 2.642429 34 H 2.721665 1.089878 2.897584 4.203662 3.033424 35 H 2.160560 4.172266 3.510036 1.090488 2.737886 36 H 2.170087 4.239846 2.691079 1.092347 3.443576 37 H 2.162241 4.697344 4.010165 1.092017 2.722420 38 H 3.227526 2.449985 2.685909 3.766342 3.750256 39 H 3.735111 3.917179 2.133567 3.577516 4.908427 40 H 5.159417 5.044434 3.426072 5.645915 6.479872 41 H 5.604085 5.735660 3.423559 5.339456 6.999102 42 H 4.942034 2.860817 3.752165 6.229914 5.528753 43 H 4.948869 5.363838 7.158916 5.825764 3.494292 44 H 6.457716 4.456950 4.797658 7.243143 7.037782 45 H 6.334164 6.888162 8.583650 6.863377 4.839144 46 H 4.580905 5.215619 6.173639 4.623103 3.727998 47 H 8.291593 8.765646 10.410309 8.612317 6.866427 48 H 7.060380 7.543534 8.550322 6.972333 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634359 6.767533 0.000000 19 C 1.383897 2.789575 7.991704 0.000000 20 C 2.756178 1.392117 8.106942 2.428078 0.000000 21 C 3.402191 4.185300 6.869973 4.129286 4.805087 22 C 6.652188 7.247107 1.368375 8.007806 8.521454 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910917 7.745820 1.475049 9.258176 9.116986 25 C 4.534350 4.153496 7.384557 5.130889 4.785867 26 C 9.125825 9.106625 2.508050 10.487307 10.473701 27 C 8.099315 7.516248 2.484396 9.395449 8.888569 28 C 10.321818 10.101035 3.778910 11.674708 11.479471 29 C 9.422810 8.687785 3.763815 10.700587 10.047403 30 C 10.454165 9.913483 4.266662 11.770938 11.286178 31 C 11.808164 11.139188 5.704587 13.109484 12.500509 32 H 2.765960 3.846653 4.315004 3.985915 4.811558 33 H 4.123120 4.471000 3.659835 5.449163 5.722599 34 H 2.942006 4.210109 4.680886 4.229861 5.209913 35 H 4.551453 3.774454 4.071500 5.567612 4.933496 36 H 3.381193 2.958811 5.335363 4.156267 3.803258 37 H 4.574385 4.589670 4.290042 5.532074 5.540564 38 H 3.962686 2.851453 4.917944 5.012597 4.165491 39 H 3.355063 1.083638 6.547203 3.873177 2.148346 40 H 2.153589 3.872208 8.656481 1.082680 3.413395 41 H 3.839218 2.167389 8.869638 3.400558 1.083203 42 H 3.335617 4.693705 7.095098 3.997617 5.204949 43 H 7.567742 8.282185 2.213693 8.914852 9.544959 44 H 5.408598 4.672794 8.125170 5.877552 5.188428 45 H 9.249253 9.498278 2.735438 10.614096 10.840241 46 H 7.330644 6.551165 2.673434 8.581849 7.912484 47 H 11.257837 11.134437 4.655182 12.619669 12.511563 48 H 9.762000 8.771671 4.633878 10.984089 10.096367 21 22 23 24 25 21 C 0.000000 22 C 6.837793 0.000000 23 C 4.756578 8.826137 0.000000 24 C 7.934536 2.536669 9.768392 0.000000 25 C 2.091530 7.702314 5.217826 8.162930 0.000000 26 C 9.018367 3.022557 11.072188 1.401370 9.328356 27 C 8.100266 3.766764 9.714154 1.400860 7.980572 28 C 10.094686 4.404357 12.174969 2.421965 10.202513 29 C 9.281067 4.948092 10.948988 2.422033 8.982000 30 C 10.212463 5.203010 12.118538 2.791751 10.044310 31 C 11.474805 6.616757 13.395560 4.229693 11.163262 32 H 4.769772 4.230483 4.838650 5.697222 5.924856 33 H 3.245714 3.817269 6.102040 4.692529 3.888680 34 H 2.642744 4.444867 5.188073 5.972079 4.134696 35 H 6.321349 4.870028 5.694129 4.863490 6.510875 36 H 5.984542 5.798460 4.302529 6.375358 6.461764 37 H 6.875156 4.677808 5.930663 5.330822 7.535802 38 H 3.770863 5.622288 5.056989 5.623098 3.250997 39 H 4.680498 7.217189 3.372257 7.354259 4.238028 40 H 4.581456 8.524494 2.163060 9.986844 5.829559 41 H 5.641855 9.388832 2.141541 9.781202 5.300081 42 H 1.081185 6.861971 4.882274 8.273744 3.152447 43 H 7.557554 1.079923 9.796755 2.941683 8.488354 44 H 3.135873 8.551661 5.751284 8.774984 1.080506 45 H 9.162949 2.726931 11.317273 2.161999 9.694849 46 H 7.454915 4.031108 8.803349 2.146696 7.218847 47 H 10.969132 5.068155 13.169611 3.406309 11.139274 48 H 9.610245 5.890341 11.100756 3.406711 9.086178 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790976 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399184 0.000000 31 C 3.721612 3.722274 2.455585 2.455182 1.437941 32 H 6.805509 6.152552 8.075688 7.531570 8.391766 33 H 5.792695 4.971656 6.892133 6.215970 7.073018 34 H 7.002939 6.439683 8.235319 7.760956 8.568218 35 H 6.183873 4.662478 7.124316 5.845833 6.978326 36 H 7.651092 6.349437 8.708749 7.584980 8.678832 37 H 6.461462 5.534643 7.555096 6.775387 7.690730 38 H 6.962006 5.267234 7.824797 6.357188 7.560713 39 H 8.745062 6.945569 9.631542 8.025176 9.310949 40 H 11.157762 10.230829 12.393530 11.562802 12.578035 41 H 11.162458 9.422374 12.094526 10.502166 11.793654 42 H 9.287815 8.600831 10.443751 9.836323 10.691838 43 H 2.916089 4.304248 4.246764 5.302420 5.276889 44 H 9.947124 8.448632 10.720465 9.341108 10.442330 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398646 3.329163 0.000000 34 H 9.946907 2.562142 1.782539 0.000000 35 H 8.226909 3.061649 4.269605 4.699687 0.000000 36 H 9.963404 2.502393 4.747982 4.521844 1.777480 37 H 9.003333 2.488094 4.909162 4.831491 1.774752 38 H 8.741187 4.038720 2.568019 3.507104 3.450680 39 H 10.467937 4.301066 4.513784 4.670715 3.444640 40 H 13.943075 4.520717 6.127510 4.696247 6.453740 41 H 12.943867 5.785762 6.577196 6.217341 5.484704 42 H 12.000877 4.678451 3.636446 2.534655 6.707198 43 H 6.618952 5.166569 4.632166 5.206707 5.932626 44 H 11.473171 6.864997 4.778304 5.186491 7.124825 45 H 4.587350 6.825802 5.997163 7.006949 6.639298 46 H 4.600699 5.592624 4.468103 5.939816 3.822091 47 H 2.674358 8.951053 7.786822 9.075384 8.139040 48 H 2.673182 8.068000 6.701642 8.300841 6.074216 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963811 4.801230 0.000000 39 H 3.095586 4.632706 2.389876 0.000000 40 H 4.975501 6.200924 5.988360 4.955792 0.000000 41 H 4.460514 6.230173 4.724755 2.501793 4.297665 42 H 6.205251 6.991504 4.582163 5.346228 4.212562 43 H 6.842711 5.654943 6.600615 8.272146 9.365406 44 H 7.148544 8.296903 3.768045 4.598893 6.604876 45 H 7.950829 6.661185 7.482070 9.248874 11.196736 46 H 5.533354 4.945326 4.345960 5.923685 9.468856 47 H 9.689029 8.460618 8.859058 10.691145 13.301374 48 H 7.840468 7.199117 6.449697 8.003799 11.902855 41 42 43 44 45 41 H 0.000000 42 H 6.127875 0.000000 43 H 10.431211 7.513215 0.000000 44 H 5.502923 4.168880 9.341011 0.000000 45 H 11.600615 9.310645 2.267053 10.392923 0.000000 46 H 8.400498 8.022816 4.774074 7.655292 4.295411 47 H 13.147658 11.271411 4.702730 11.667725 2.461253 48 H 10.446546 10.256000 6.322295 9.330786 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894071 0.0617388 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6608302551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= -0.000000 -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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1919. 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 4.22D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001014 -0.000002882 -0.000001829 2 9 0.000000586 -0.000002399 -0.000000022 3 9 -0.000000190 0.000001216 0.000000630 4 8 -0.000000242 0.000001387 0.000000830 5 7 0.000000352 -0.000000984 0.000003689 6 7 -0.000000007 0.000000079 -0.000001828 7 7 -0.000000249 0.000000686 0.000004229 8 7 0.000000226 -0.000001410 0.000005725 9 7 -0.000000563 0.000002646 -0.000001074 10 6 -0.000000349 -0.000000094 -0.000000064 11 6 0.000000314 -0.000000647 -0.000001747 12 6 0.000000085 -0.000001643 0.000001687 13 6 0.000000225 0.000000281 0.000000386 14 6 -0.000000097 0.000001289 -0.000002665 15 6 0.000000245 -0.000001256 -0.000001550 16 6 -0.000000026 -0.000000903 -0.000000203 17 6 -0.000000268 0.000001884 0.000000879 18 6 0.000000473 -0.000001221 -0.000001525 19 6 0.000000313 -0.000000611 0.000000489 20 6 -0.000000466 0.000002266 0.000000718 21 6 -0.000000358 -0.000002063 0.000003577 22 6 0.000000426 -0.000002866 -0.000002030 23 6 -0.000000480 0.000001060 0.000000512 24 6 0.000000195 -0.000000241 -0.000001541 25 6 -0.000000545 -0.000000023 0.000004540 26 6 0.000000320 -0.000001100 -0.000001926 27 6 -0.000000085 0.000001307 -0.000001089 28 6 0.000000257 -0.000000362 -0.000001841 29 6 -0.000000540 0.000002170 -0.000001172 30 6 -0.000000419 0.000001165 -0.000001169 31 6 -0.000000023 0.000002269 -0.000001329 32 1 0.000000394 -0.000001382 -0.000001931 33 1 0.000000207 -0.000001397 0.000001482 34 1 0.000000550 -0.000002520 0.000001129 35 1 -0.000000290 0.000001963 -0.000002417 36 1 -0.000000185 0.000001501 -0.000002712 37 1 0.000000109 0.000000621 -0.000004003 38 1 -0.000000436 0.000001497 0.000001811 39 1 -0.000000755 0.000002865 0.000000724 40 1 0.000000253 -0.000001597 -0.000000014 41 1 -0.000000769 0.000003464 0.000000950 42 1 0.000000604 -0.000003155 0.000003381 43 1 0.000000821 -0.000003843 -0.000002020 44 1 -0.000000594 0.000001069 0.000006210 45 1 0.000000655 -0.000002376 -0.000002433 46 1 -0.000000387 0.000001957 -0.000000762 47 1 0.000000327 -0.000001009 -0.000002182 48 1 -0.000000628 0.000003341 -0.000000498 ------------------------------------------------------------------- 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 0.000000384 RMS 0.000000098 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= 1.36D-12 DEPred=-4.25D-11 R=-3.21D-02 Trust test=-3.21D-02 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.76006459D-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: 0.32775 0.67225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 0.00000 -0.00000 2.62064 R46 2.04760 0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 -0.00000 0.00000 0.00000 1.87579 A3 2.09781 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 0.00000 1.79207 A9 1.87174 0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92931 0.00000 -0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85777 -0.00000 -0.00000 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1.98878 0.00000 0.00000 -0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 0.00000 -0.00000 2.18059 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 -0.00000 0.00000 -0.00000 2.12465 A53 2.09167 0.00000 0.00000 -0.00000 0.00000 2.09167 A54 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10964 -0.00000 -0.00000 -0.00000 -0.00000 2.10963 A59 2.25226 0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 -0.00000 -0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 -0.00000 -0.00000 0.00000 0.00000 2.11791 A64 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 -0.00000 0.00000 2.12475 A68 2.15754 0.00000 -0.00000 0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 -0.00000 0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 -0.00000 -0.00000 0.00000 -0.00000 2.10050 A75 2.08683 -0.00000 -0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 -0.00000 -0.00000 0.00000 -0.00000 2.10250 A77 2.09384 0.00000 0.00000 -0.00000 0.00000 2.09384 A78 2.08717 -0.00000 -0.00000 0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 -0.00000 0.00000 2.10316 A80 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 0.00000 0.00000 -0.00000 0.00000 2.10049 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 -0.00000 -0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 -0.00000 -0.00001 0.00000 -0.00000 -3.13837 D3 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90017 -0.00000 -0.00001 0.00001 -0.00000 -2.90018 D6 -0.82131 -0.00000 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0.00000 0.00000 0.00000 -0.00406 D25 3.13231 -0.00000 -0.00000 -0.00000 -0.00000 3.13231 D26 0.01600 0.00000 0.00000 0.00000 0.00001 0.01601 D27 -3.13318 0.00000 -0.00000 0.00000 -0.00000 -3.13318 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 -0.92887 -0.00000 -0.00001 0.00001 -0.00000 -0.92888 D31 1.22447 -0.00000 -0.00001 0.00001 -0.00000 1.22447 D32 -3.00920 0.00000 -0.00001 0.00001 -0.00000 -3.00921 D33 -2.99496 -0.00000 -0.00001 0.00001 -0.00000 -2.99496 D34 -0.84161 -0.00000 -0.00001 0.00001 -0.00000 -0.84161 D35 1.20790 -0.00000 -0.00001 0.00001 -0.00000 1.20790 D36 1.16507 -0.00000 -0.00001 0.00001 -0.00000 1.16507 D37 -2.96477 -0.00000 -0.00001 0.00001 -0.00000 -2.96477 D38 -0.91526 -0.00000 -0.00001 0.00001 -0.00000 -0.91526 D39 1.29052 0.00000 0.00001 -0.00000 0.00001 1.29053 D40 -0.78990 0.00000 0.00001 -0.00000 0.00001 -0.78990 D41 -2.90118 0.00000 0.00001 -0.00000 0.00001 -2.90117 D42 -2.94491 0.00000 0.00001 -0.00000 0.00001 -2.94490 D43 1.25785 0.00000 0.00001 -0.00000 0.00001 1.25786 D44 -0.85343 0.00000 0.00001 -0.00000 0.00001 -0.85342 D45 -0.83211 -0.00000 0.00001 -0.00000 0.00001 -0.83210 D46 -2.91254 -0.00000 0.00001 -0.00000 0.00001 -2.91253 D47 1.25937 -0.00000 0.00001 -0.00000 0.00001 1.25938 D48 -3.04269 -0.00000 0.00001 -0.00000 0.00000 -3.04268 D49 0.10014 -0.00000 0.00001 -0.00001 0.00001 0.10014 D50 1.18217 0.00000 0.00001 -0.00000 0.00000 1.18218 D51 -1.95819 0.00000 0.00001 -0.00001 0.00001 -1.95818 D52 -0.93664 0.00000 0.00001 -0.00000 0.00000 -0.93663 D53 2.20619 0.00000 0.00001 -0.00001 0.00001 2.20619 D54 1.10610 0.00000 -0.00000 0.00000 -0.00000 1.10610 D55 -0.99505 0.00000 -0.00000 0.00000 -0.00000 -0.99505 D56 -3.08737 0.00000 -0.00000 0.00000 -0.00000 -3.08737 D57 -1.06305 -0.00000 -0.00000 0.00000 -0.00000 -1.06305 D58 3.11899 -0.00000 -0.00000 0.00000 -0.00000 3.11899 D59 1.02668 -0.00000 -0.00000 0.00000 -0.00000 1.02667 D60 -3.12888 -0.00000 -0.00001 0.00000 -0.00000 -3.12888 D61 1.05316 -0.00000 -0.00001 0.00000 -0.00000 1.05316 D62 -1.03916 -0.00000 -0.00001 0.00000 -0.00000 -1.03916 D63 1.86192 -0.00000 -0.00001 0.00000 -0.00001 1.86191 D64 -1.28301 -0.00000 -0.00001 0.00001 -0.00001 -1.28302 D65 -2.25662 -0.00000 -0.00001 0.00000 -0.00001 -2.25663 D66 0.88163 -0.00000 -0.00001 0.00001 -0.00001 0.88163 D67 -0.17297 -0.00000 -0.00001 0.00000 -0.00001 -0.17298 D68 2.96528 -0.00000 -0.00001 0.00001 -0.00000 2.96528 D69 0.00760 0.00000 0.00000 -0.00000 0.00000 0.00760 D70 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D71 -3.13517 -0.00000 -0.00000 0.00000 -0.00000 -3.13517 D72 -0.00234 -0.00000 -0.00000 0.00000 -0.00000 -0.00234 D73 3.14047 -0.00000 -0.00000 0.00000 -0.00000 3.14047 D74 0.00766 -0.00000 -0.00000 0.00000 -0.00000 0.00766 D75 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D76 -3.13276 0.00000 0.00000 -0.00000 0.00000 -3.13276 D77 3.13596 0.00000 0.00000 -0.00000 -0.00000 3.13596 D78 -0.00401 -0.00000 -0.00000 -0.00000 -0.00000 -0.00401 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13968 0.00000 0.00000 -0.00000 0.00000 -3.13968 D83 3.13406 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D84 -0.00701 -0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 -0.00000 -0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 -0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95714 0.00000 -0.00001 -0.00002 -0.00002 -2.95716 D90 0.18453 -0.00000 -0.00001 -0.00002 -0.00003 0.18450 D91 0.19261 -0.00000 -0.00001 -0.00002 -0.00003 0.19258 D92 -2.94891 -0.00000 -0.00001 -0.00001 -0.00003 -2.94894 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 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 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 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 -0.00000 0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 -0.00000 -0.00000 0.02108 D103 0.00805 -0.00000 -0.00000 0.00000 -0.00000 0.00804 D104 -3.12059 0.00000 -0.00000 -0.00000 -0.00000 -3.12059 D105 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 -0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 -0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 0.00000 0.00000 -0.01067 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 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.446946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757907 -1.550574 2.613063 2 9 0 -3.555505 -0.924513 1.740370 3 9 0 -6.938741 -0.986748 -1.491329 4 8 0 -0.783483 0.306934 -1.221743 5 7 0 -2.203936 2.004659 0.784562 6 7 0 1.569242 -1.036900 0.238648 7 7 0 -1.994779 2.742636 -0.325213 8 7 0 -3.829905 3.466265 0.764814 9 7 0 8.696927 0.780190 -1.731238 10 6 0 -1.506684 -0.179447 -0.116631 11 6 0 -0.867547 -1.537797 0.291031 12 6 0 -1.387869 0.834085 1.047024 13 6 0 -2.976269 -0.397499 -0.489793 14 6 0 -0.783495 -2.491110 -0.903685 15 6 0 0.498764 -1.349449 0.899624 16 6 0 -3.934637 -0.764451 0.453130 17 6 0 -3.420284 -0.237458 -1.803045 18 6 0 2.669159 -0.932611 1.066607 19 6 0 -5.270056 -0.968570 0.152856 20 6 0 -4.752038 -0.433251 -2.158130 21 6 0 -3.306792 2.438553 1.412963 22 6 0 2.416279 -1.173661 2.389633 23 6 0 -5.651813 -0.795539 -1.168962 24 6 0 3.973951 -0.574161 0.479410 25 6 0 -2.993628 3.608030 -0.292543 26 6 0 5.158119 -0.666335 1.223107 27 6 0 4.034358 -0.132101 -0.848500 28 6 0 6.375387 -0.316858 0.660554 29 6 0 5.247178 0.218385 -1.422434 30 6 0 6.421052 0.127676 -0.666451 31 6 0 7.681719 0.489102 -1.256168 32 1 0 -1.519437 -1.969365 1.057723 33 1 0 -0.343559 1.144337 1.131956 34 1 0 -1.718982 0.407354 1.993648 35 1 0 -0.125215 -2.073257 -1.666070 36 1 0 -1.773569 -2.651016 -1.336588 37 1 0 -0.383520 -3.455334 -0.583071 38 1 0 -1.026594 1.241776 -1.341638 39 1 0 -2.695073 0.039502 -2.559109 40 1 0 -5.980301 -1.249145 0.920336 41 1 0 -5.093604 -0.310027 -3.178658 42 1 0 -3.674870 1.985484 2.323022 43 1 0 3.095583 -1.143325 3.228597 44 1 0 -3.115165 4.364813 -1.054120 45 1 0 5.135372 -1.024793 2.246404 46 1 0 3.117516 -0.064950 -1.422044 47 1 0 7.289577 -0.391386 1.238457 48 1 0 5.290857 0.562662 -2.449596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445117 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531221 4.239656 6.295514 0.000000 5 N 4.975502 3.364574 6.045376 2.987510 0.000000 6 N 2.561245 5.341426 8.682230 3.077978 4.877087 7 N 5.885779 4.488929 6.301658 2.864201 1.349057 8 N 7.045049 4.506211 5.880847 4.817516 2.186425 9 N 9.345237 12.848353 15.737019 9.505879 11.254217 10 C 3.802577 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114773 6.351367 2.387171 3.818180 12 C 3.569794 2.876116 6.369525 2.406340 1.450895 13 C 4.990127 2.363660 4.129343 2.416669 2.826808 14 C 3.953233 4.138755 6.363606 2.816063 5.007971 15 C 1.744558 4.162273 7.820786 2.981268 4.309045 16 C 5.225253 1.351425 3.585384 3.725969 3.282248 17 C 6.219612 3.611942 3.610837 2.754450 3.633497 18 C 2.535012 6.261027 9.942721 4.323627 5.696855 19 C 6.536642 2.337056 2.342687 4.862692 4.317434 20 C 7.373750 4.107473 2.352159 4.144168 4.593001 21 C 5.820236 3.388106 5.775695 4.225229 1.341433 22 C 1.715279 6.012139 10.129818 5.047047 5.833041 23 C 7.480528 3.588225 1.340398 4.991880 4.852342 24 C 3.981055 7.642347 11.096886 5.128686 6.701471 25 C 7.009119 4.999238 6.173572 4.079876 2.086759 26 C 4.698481 8.732780 12.401808 6.498244 7.843876 27 C 4.972888 8.058299 11.025088 4.852181 6.793302 28 C 6.073749 10.007890 13.503532 7.428431 8.888735 29 C 6.290311 9.423204 12.245559 6.034649 7.973751 30 C 6.755956 10.316568 13.431546 7.228126 8.945329 31 C 8.189652 11.715491 14.696642 8.467232 10.207236 32 H 2.789401 2.388157 6.068943 3.304411 4.041785 33 H 3.266413 3.868708 7.410775 2.536667 2.078904 34 H 3.217473 2.282726 6.429189 3.350222 2.061178 35 H 4.400463 4.968937 6.901824 2.509194 5.191925 36 H 4.818619 3.952693 5.428880 3.121366 5.134180 37 H 3.891817 4.675994 7.063269 3.836996 5.915730 38 H 5.159585 4.537286 6.319985 0.973348 2.547322 39 H 6.418939 4.489454 4.494670 2.348243 3.909373 40 H 6.954109 2.580209 2.608369 5.832392 4.986643 41 H 8.326054 5.190393 2.590282 4.773605 5.423566 42 H 5.677794 2.970154 5.834064 4.872680 2.128586 43 H 2.451420 6.819066 11.090080 6.079139 6.630838 44 H 7.964969 5.998337 6.591668 4.683078 3.127525 45 H 4.424148 8.706174 12.639474 6.988161 8.073414 46 H 4.904786 7.434307 10.098654 3.923801 6.121294 47 H 6.774657 10.869772 14.500042 8.468444 9.801727 48 H 7.116454 9.900789 12.364546 6.202469 8.289213 6 7 8 9 10 6 N 0.000000 7 N 5.225426 0.000000 8 N 7.050257 2.253771 0.000000 9 N 7.614864 10.960870 13.052463 0.000000 10 C 3.212907 2.969901 4.411974 10.375044 0.000000 11 C 2.488290 4.469062 5.834438 10.046980 1.555570 12 C 3.591457 2.427744 3.601604 10.460629 1.547727 13 C 4.647702 3.294064 4.151073 11.797951 1.531821 14 C 2.992495 5.403141 6.896000 10.063034 2.546810 15 C 1.296341 4.946022 6.476623 8.869424 2.534462 16 C 5.514791 4.082711 4.243474 12.911770 2.561604 17 C 5.450045 3.618980 4.525401 12.160082 2.551318 18 C 1.380655 6.098927 7.853599 6.862625 4.405107 19 C 6.840178 4.972830 4.702795 14.201570 3.854647 20 C 6.787306 4.587845 4.959854 13.510343 3.842455 21 C 6.101926 2.198886 1.322852 12.519003 3.526184 22 C 2.315797 6.493474 7.948821 7.761807 4.760195 23 C 7.360928 5.157954 5.022132 14.445948 4.320771 24 C 2.460633 6.875630 8.792420 5.387740 5.527062 25 C 6.532788 1.321996 1.355529 12.113447 4.072705 26 C 3.739855 8.073557 9.903180 4.831538 6.815538 27 C 2.842067 6.699883 8.797593 4.832293 5.589367 28 C 4.878062 8.966154 10.884433 3.509093 7.921486 29 C 4.226363 7.747366 9.885657 3.508811 6.890431 30 C 5.071045 8.819334 10.875514 2.595988 7.952711 31 C 6.474992 9.978963 12.060901 1.158047 9.282901 32 H 3.328711 4.933702 5.913554 10.941318 2.140812 33 H 3.035557 2.721108 4.204848 9.490041 2.159684 34 H 3.997288 3.302533 3.914456 11.068195 2.200610 35 H 2.751939 5.337227 7.093675 9.272357 2.809935 36 H 4.032509 5.492112 6.787159 11.025435 2.769147 37 H 3.215172 6.409171 7.848751 10.085261 3.494352 38 H 3.798425 2.055014 4.152594 9.742265 1.936751 39 H 5.212530 3.575981 4.907037 11.446033 2.725052 40 H 7.583228 5.776685 5.184928 15.052245 4.715167 41 H 7.523287 5.202271 5.604310 13.909075 4.717950 42 H 6.401573 3.226319 2.155171 13.074828 3.916615 43 H 3.358696 7.324073 8.676458 7.724956 5.770656 44 H 7.265908 2.101911 2.150991 12.362587 4.910845 45 H 4.092495 8.464384 10.136119 5.635981 7.100384 46 H 2.469764 5.934740 8.094349 5.651521 4.806292 47 H 5.842819 9.923025 11.779163 3.488884 8.902550 48 H 4.861653 7.895934 10.097110 3.487789 7.224958 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902237 3.059865 0.000000 15 C 1.507536 2.889451 3.861676 2.489880 0.000000 16 C 3.167235 3.064973 1.393639 3.840833 4.494066 17 C 3.548592 3.660848 1.395491 3.583358 4.888750 18 C 3.670975 4.425050 5.880440 4.269870 2.216360 19 C 4.441305 4.372697 2.449608 4.854239 5.829409 20 C 4.723101 4.816304 2.436797 4.643033 6.144933 21 C 4.797916 2.527943 3.431169 6.002955 5.393953 22 C 3.914108 4.506128 6.162232 4.777047 2.434727 23 C 5.056849 5.074198 2.788950 5.161962 6.512715 24 C 4.940059 5.572652 7.019695 5.312338 3.585327 25 C 5.598241 3.473855 4.010420 6.515957 6.180182 26 C 6.159291 6.718052 8.317125 6.569309 4.720262 27 C 5.225246 5.824695 7.024813 5.364669 4.127747 28 C 7.354410 7.857619 9.422488 7.643547 5.971440 29 C 6.588627 7.106417 8.299049 6.631703 5.513392 30 C 7.537523 8.025849 9.413642 7.669408 6.301427 31 C 8.921440 9.363820 10.722224 8.981412 7.721564 32 H 1.095001 2.806556 2.643469 2.158924 2.117174 33 H 2.859294 1.092727 3.455213 4.189733 2.642433 34 H 2.721664 1.089878 2.897592 4.203662 3.033420 35 H 2.160560 4.172267 3.510029 1.090488 2.737888 36 H 2.170087 4.239847 2.691075 1.092347 3.443576 37 H 2.162241 4.697344 4.010162 1.092017 2.722419 38 H 3.227527 2.449986 2.685906 3.766343 3.750255 39 H 3.735107 3.917185 2.133568 3.577507 4.908423 40 H 5.159417 5.044436 3.426072 5.645912 6.479874 41 H 5.604080 5.735665 3.423559 5.339444 6.999097 42 H 4.942020 2.860816 3.752144 6.229895 5.528749 43 H 4.948869 5.363837 7.158915 5.825764 3.494292 44 H 6.457710 4.456949 4.797642 7.243134 7.037783 45 H 6.334169 6.888150 8.583647 6.863391 4.839148 46 H 4.580899 5.215654 6.173645 4.623077 3.727994 47 H 8.291595 8.765643 10.410307 8.612323 6.866428 48 H 7.060376 7.543566 8.550328 6.972310 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634362 6.767530 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106939 2.428078 0.000000 21 C 3.402162 4.185287 6.869985 4.129257 4.805070 22 C 6.652191 7.247103 1.368375 8.007808 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910921 7.745817 1.475049 9.258177 9.116982 25 C 4.534327 4.153484 7.384569 5.130864 4.785851 26 C 9.125826 9.106620 2.508051 10.487307 10.473696 27 C 8.099321 7.516246 2.484396 9.395452 8.888565 28 C 10.321820 10.101030 3.778910 11.674709 11.479465 29 C 9.422815 8.687782 3.763815 10.700589 10.047398 30 C 10.454169 9.913479 4.266662 11.770939 11.286172 31 C 11.808168 11.139185 5.704587 13.109486 12.500504 32 H 2.765962 3.846651 4.315005 3.985915 4.811556 33 H 4.123121 4.470999 3.659843 5.449164 5.722599 34 H 2.942015 4.210118 4.680885 4.229871 5.209924 35 H 4.551448 3.774441 4.071501 5.567604 4.933482 36 H 3.381188 2.958803 5.335362 4.156259 3.803248 37 H 4.574384 4.589662 4.290037 5.532071 5.540555 38 H 3.962683 2.851453 4.917946 5.012595 4.165490 39 H 3.355063 1.083638 6.547198 3.873177 2.148345 40 H 2.153589 3.872209 8.656485 1.082680 3.413394 41 H 3.839217 2.167389 8.869632 3.400558 1.083203 42 H 3.335584 4.693689 7.095108 3.997584 5.204930 43 H 7.567745 8.282182 2.213694 8.914855 9.544956 44 H 5.408576 4.672781 8.125182 5.877526 5.188410 45 H 9.249253 9.498273 2.735439 10.614096 10.840236 46 H 7.330651 6.551164 2.673433 8.581853 7.912481 47 H 11.257838 11.134431 4.655183 12.619669 12.511557 48 H 9.762008 8.771670 4.633878 10.984093 10.096363 21 22 23 24 25 21 C 0.000000 22 C 6.837800 0.000000 23 C 4.756555 8.826137 0.000000 24 C 7.934555 2.536670 9.768391 0.000000 25 C 2.091530 7.702320 5.217804 8.162951 0.000000 26 C 9.018375 3.022556 11.072186 1.401370 9.328364 27 C 8.100306 3.766767 9.714152 1.400860 7.980618 28 C 10.094701 4.404357 12.174966 2.421965 10.202528 29 C 9.281111 4.948094 10.948986 2.422034 8.982051 30 C 10.212495 5.203012 12.118535 2.791751 10.044345 31 C 11.474841 6.616759 13.395558 4.229693 11.163302 32 H 4.769756 4.230483 4.838649 5.697222 5.924845 33 H 3.245721 3.817273 6.102041 4.692541 3.888681 34 H 2.642746 4.444862 5.188084 5.972082 4.134697 35 H 6.321337 4.870030 5.694117 4.863489 6.510867 36 H 5.984523 5.798460 4.302519 6.375355 6.461751 37 H 6.875141 4.677808 5.930656 5.330814 7.535793 38 H 3.770862 5.622286 5.056987 5.623103 3.250996 39 H 4.680492 7.217184 3.372257 7.354254 4.238024 40 H 4.581424 8.524499 2.163060 9.986848 5.829531 41 H 5.641842 9.388827 2.141541 9.781195 5.300069 42 H 1.081185 6.861977 4.882248 8.273762 3.152447 43 H 7.557564 1.079923 9.796755 2.941685 8.488362 44 H 3.135873 8.551667 5.751261 8.775006 1.080506 45 H 9.162943 2.726929 11.317272 2.161999 9.694841 46 H 7.454966 4.031111 8.803349 2.146696 7.218908 47 H 10.969140 5.068155 13.169608 3.406309 11.139282 48 H 9.610301 5.890344 11.100755 3.406711 9.086244 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455182 1.437942 32 H 6.805511 6.152549 8.075690 7.531567 8.391765 33 H 5.792694 4.971686 6.892137 6.215999 7.073035 34 H 7.002932 6.439700 8.235316 7.760974 8.568226 35 H 6.183881 4.662463 7.124321 5.845818 6.978320 36 H 7.651097 6.349424 8.708752 7.584967 8.678826 37 H 6.461467 5.534617 7.555096 6.775360 7.690716 38 H 6.962003 5.267254 7.824797 6.357207 7.560722 39 H 8.745055 6.945565 9.631535 8.025172 9.310943 40 H 11.157765 10.230834 12.393533 11.562807 12.578039 41 H 11.162451 9.422367 12.094518 10.502158 11.793645 42 H 9.287823 8.600868 10.443766 9.836363 10.691868 43 H 2.916088 4.304253 4.246765 5.302425 5.276892 44 H 9.947133 8.448680 10.720482 9.341162 10.442368 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398664 3.329165 0.000000 34 H 9.946917 2.562141 1.782539 0.000000 35 H 8.226902 3.061649 4.269607 4.699687 0.000000 36 H 9.963397 2.502391 4.747984 4.521845 1.777480 37 H 9.003317 2.488095 4.909164 4.831490 1.774752 38 H 8.741198 4.038719 2.568015 3.507106 3.450680 39 H 10.467932 4.301064 4.513784 4.670725 3.444626 40 H 13.943079 4.520719 6.127512 4.696257 6.453734 41 H 12.943858 5.785759 6.577196 6.217352 5.484687 42 H 12.000911 4.678430 3.636454 2.534656 6.707182 43 H 6.618956 5.166569 4.632170 5.206701 5.932628 44 H 11.473215 6.864986 4.778305 5.186492 7.124818 45 H 4.587349 6.825808 5.997150 7.006932 6.639315 46 H 4.600699 5.592618 4.468147 5.939843 3.822061 47 H 2.674357 8.951056 7.786819 9.075375 8.139048 48 H 2.673182 8.067995 6.701679 8.300866 6.074193 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963814 4.801230 0.000000 39 H 3.095580 4.632697 2.389879 0.000000 40 H 4.975494 6.200923 5.988357 4.955792 0.000000 41 H 4.460502 6.230162 4.724755 2.501792 4.297665 42 H 6.205226 6.991485 4.582161 5.346219 4.212525 43 H 6.842711 5.654941 6.600614 8.272142 9.365411 44 H 7.148533 8.296895 3.768044 4.598889 6.604847 45 H 7.950843 6.661203 7.482059 9.248868 11.196739 46 H 5.533331 4.945285 4.345992 5.923683 9.468861 47 H 9.689035 8.460625 8.859053 10.691137 13.301376 48 H 7.840448 7.199081 6.449725 8.003797 11.902860 41 42 43 44 45 41 H 0.000000 42 H 6.127860 0.000000 43 H 10.431207 7.513225 0.000000 44 H 5.502909 4.168881 9.341020 0.000000 45 H 11.600610 9.310640 2.267045 10.392915 0.000000 46 H 8.400491 8.022862 4.774080 7.655357 4.295411 47 H 13.147650 11.271420 4.702729 11.667734 2.461252 48 H 10.446538 10.256050 6.322302 9.330858 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6614370850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2433 728. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000693 -0.000003239 -0.000002044 2 9 0.000000516 -0.000002407 -0.000000124 3 9 -0.000000279 0.000001263 0.000000636 4 8 -0.000000338 0.000001392 0.000000627 5 7 0.000000127 -0.000001079 0.000003002 6 7 0.000000141 -0.000000219 -0.000001410 7 7 -0.000000591 0.000000034 0.000003842 8 7 -0.000000198 -0.000001277 0.000005161 9 7 -0.000000620 0.000002698 -0.000001051 10 6 0.000000058 -0.000000018 0.000000289 11 6 0.000000278 -0.000000452 -0.000001558 12 6 0.000000160 -0.000001385 0.000001528 13 6 -0.000000004 0.000000318 0.000000230 14 6 -0.000000043 0.000001041 -0.000002739 15 6 0.000000371 -0.000000992 -0.000001639 16 6 0.000000093 -0.000000924 0.000000276 17 6 -0.000000440 0.000001928 0.000000648 18 6 0.000000314 -0.000001145 -0.000001835 19 6 0.000000076 -0.000000587 0.000000188 20 6 -0.000000580 0.000002218 0.000000771 21 6 0.000000329 -0.000001939 0.000004033 22 6 0.000000718 -0.000002666 -0.000001960 23 6 -0.000000193 0.000001038 0.000000507 24 6 0.000000218 -0.000000343 -0.000001536 25 6 -0.000000065 0.000000257 0.000005426 26 6 0.000000281 -0.000001124 -0.000002079 27 6 -0.000000220 0.000001346 -0.000001012 28 6 0.000000083 -0.000000507 -0.000001645 29 6 -0.000000612 0.000002165 -0.000001008 30 6 -0.000000327 0.000001219 -0.000001286 31 6 0.000000119 0.000002283 -0.000001419 32 1 0.000000405 -0.000001445 -0.000001900 33 1 0.000000163 -0.000001421 0.000001594 34 1 0.000000449 -0.000002592 0.000001055 35 1 -0.000000270 0.000002002 -0.000002392 36 1 -0.000000185 0.000001492 -0.000002715 37 1 0.000000095 0.000000654 -0.000004031 38 1 -0.000000446 0.000001542 0.000001885 39 1 -0.000000636 0.000002898 0.000000817 40 1 0.000000327 -0.000001598 0.000000075 41 1 -0.000000755 0.000003479 0.000001002 42 1 0.000000407 -0.000003150 0.000003517 43 1 0.000000908 -0.000003754 -0.000002036 44 1 -0.000000627 0.000001038 0.000006220 45 1 0.000000659 -0.000002447 -0.000002424 46 1 -0.000000316 0.000002003 -0.000000741 47 1 0.000000392 -0.000001038 -0.000002186 48 1 -0.000000635 0.000003442 -0.000000559 ------------------------------------------------------------------- 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 0.000000399 RMS 0.000000086 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= 2.73D-12 DEPred=-4.45D-11 R=-6.14D-02 Trust test=-6.14D-02 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.79656676D-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: 0.40913 0.59087 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 -0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 -0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 -0.00000 0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92931 0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 -0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 -0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 -0.00000 0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 0.00000 2.13222 A28 2.11551 0.00000 -0.00000 0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91788 0.00000 -0.00000 0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 0.00000 0.00000 -0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 -0.00000 0.00000 1.89555 A36 1.98878 0.00000 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A55 2.13964 0.00000 0.00000 -0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 0.00000 -0.00000 1.92125 A58 2.10963 -0.00000 0.00000 -0.00000 0.00000 2.10963 A59 2.25226 0.00000 -0.00000 0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 -0.00000 0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 -0.00000 0.00000 2.13463 A63 2.11791 -0.00000 -0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 -0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 -0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 0.00000 -0.00000 0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.766084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550559 2.613067 2 9 0 -3.555508 -0.924496 1.740373 3 9 0 -6.938735 -0.986771 -1.491336 4 8 0 -0.783485 0.306941 -1.221743 5 7 0 -2.203946 2.004665 0.784560 6 7 0 1.569244 -1.036890 0.238650 7 7 0 -1.994798 2.742638 -0.325219 8 7 0 -3.829920 3.466264 0.764816 9 7 0 8.696937 0.780166 -1.731241 10 6 0 -1.506685 -0.179440 -0.116630 11 6 0 -0.867545 -1.537787 0.291036 12 6 0 -1.387873 0.834095 1.047023 13 6 0 -2.976268 -0.397498 -0.489794 14 6 0 -0.783493 -2.491103 -0.903679 15 6 0 0.498766 -1.349435 0.899627 16 6 0 -3.934638 -0.764447 0.453130 17 6 0 -3.420281 -0.237470 -1.803048 18 6 0 2.669161 -0.932604 1.066608 19 6 0 -5.270055 -0.968572 0.152853 20 6 0 -4.752033 -0.433271 -2.158135 21 6 0 -3.306799 2.438558 1.412966 22 6 0 2.416283 -1.173650 2.389635 23 6 0 -5.651809 -0.795554 -1.168966 24 6 0 3.973954 -0.574159 0.479410 25 6 0 -2.993649 3.608030 -0.292545 26 6 0 5.158127 -0.666372 1.223096 27 6 0 4.034359 -0.132066 -0.848489 28 6 0 6.375397 -0.316901 0.660542 29 6 0 5.247180 0.218414 -1.422424 30 6 0 6.421058 0.127667 -0.666452 31 6 0 7.681727 0.489086 -1.256169 32 1 0 -1.519434 -1.969354 1.057729 33 1 0 -0.343565 1.144353 1.131954 34 1 0 -1.718983 0.407364 1.993649 35 1 0 -0.125214 -2.073252 -1.666064 36 1 0 -1.773567 -2.651011 -1.336581 37 1 0 -0.383518 -3.455326 -0.583062 38 1 0 -1.026601 1.241781 -1.341642 39 1 0 -2.695068 0.039486 -2.559113 40 1 0 -5.980301 -1.249144 0.920334 41 1 0 -5.093596 -0.310058 -3.178665 42 1 0 -3.674872 1.985490 2.323029 43 1 0 3.095587 -1.143313 3.228598 44 1 0 -3.115194 4.364809 -1.054125 45 1 0 5.135382 -1.024859 2.246383 46 1 0 3.117514 -0.064886 -1.422025 47 1 0 7.289590 -0.391460 1.238436 48 1 0 5.290857 0.562717 -2.449577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445123 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531221 4.239656 6.295513 0.000000 5 N 4.975505 3.364563 6.045380 2.987513 0.000000 6 N 2.561245 5.341432 8.682228 3.077980 4.877094 7 N 5.885785 4.488915 6.301654 2.864203 1.349057 8 N 7.045050 4.506195 5.880857 4.817521 2.186425 9 N 9.345237 12.848362 15.737023 9.505889 11.254240 10 C 3.802578 2.863782 5.661164 1.407430 2.463460 11 C 2.834448 3.114779 6.351363 2.387171 3.818180 12 C 3.569797 2.876112 6.369529 2.406341 1.450895 13 C 4.990128 2.363660 4.129343 2.416668 2.826809 14 C 3.953232 4.138760 6.363597 2.816064 5.007971 15 C 1.744557 4.162279 7.820783 2.981268 4.309047 16 C 5.225256 1.351425 3.585384 3.725968 3.282243 17 C 6.219610 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261033 9.942721 4.323631 5.696866 19 C 6.536644 2.337056 2.342687 4.862691 4.317431 20 C 7.373748 4.107473 2.352159 4.144167 4.593009 21 C 5.820236 3.388094 5.775709 4.225234 1.341433 22 C 1.715280 6.012147 10.129819 5.047050 5.833050 23 C 7.480528 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642354 11.096886 5.128692 6.701485 25 C 7.009123 4.999223 6.173573 4.079881 2.086759 26 C 4.698480 8.732791 12.401809 6.498255 7.843907 27 C 4.972887 8.058302 11.025088 4.852181 6.793300 28 C 6.073749 10.007901 13.503533 7.428442 8.888767 29 C 6.290310 9.423208 12.245561 6.034652 7.973754 30 C 6.755955 10.316575 13.431548 7.228134 8.945348 31 C 8.189651 11.715500 14.696645 8.467241 10.207257 32 H 2.789401 2.388164 6.068940 3.304411 4.041783 33 H 3.266419 3.868707 7.410777 2.536666 2.078904 34 H 3.217474 2.282724 6.429195 3.350222 2.061178 35 H 4.400463 4.968941 6.901815 2.509195 5.191926 36 H 4.818618 3.952696 5.428868 3.121366 5.134178 37 H 3.891816 4.676000 7.063257 3.836996 5.915730 38 H 5.159589 4.537283 6.319983 0.973348 2.547325 39 H 6.418936 4.489454 4.494670 2.348242 3.909384 40 H 6.954112 2.580209 2.608369 5.832392 4.986638 41 H 8.326051 5.190393 2.590282 4.773604 5.423576 42 H 5.677792 2.970145 5.834083 4.872685 2.128586 43 H 2.451421 6.819074 11.090082 6.079143 6.630848 44 H 7.964974 5.998321 6.591664 4.683083 3.127525 45 H 4.424147 8.706187 12.639474 6.988173 8.073455 46 H 4.904785 7.434306 10.098654 3.923793 6.121274 47 H 6.774656 10.869785 14.500045 8.468458 9.801768 48 H 7.116453 9.900791 12.364549 6.202469 8.289206 6 7 8 9 10 6 N 0.000000 7 N 5.225436 0.000000 8 N 7.050265 2.253771 0.000000 9 N 7.614865 10.960903 13.052493 0.000000 10 C 3.212909 2.969900 4.411976 10.375053 0.000000 11 C 2.488290 4.469061 5.834438 10.046982 1.555569 12 C 3.591462 2.427744 3.601604 10.460643 1.547727 13 C 4.647703 3.294059 4.151076 11.797958 1.531821 14 C 2.992494 5.403140 6.896001 10.063032 2.546809 15 C 1.296341 4.946026 6.476624 8.869424 2.534462 16 C 5.514794 4.082701 4.243469 12.911778 2.561604 17 C 5.450043 3.618981 4.525415 12.160087 2.551318 18 C 1.380655 6.098943 7.853609 6.862625 4.405111 19 C 6.840179 4.972820 4.702792 14.201576 3.854647 20 C 6.787303 4.587845 4.959870 13.510347 3.842455 21 C 6.101931 2.198886 1.322852 12.519025 3.526186 22 C 2.315797 6.493487 7.948830 7.761806 4.760199 23 C 7.360927 5.157949 5.022139 14.445953 4.320771 24 C 2.460633 6.875651 8.792436 5.387740 5.527067 25 C 6.532798 1.321996 1.355529 12.113483 4.072707 26 C 3.739852 8.073597 9.903217 4.831538 6.815547 27 C 2.842071 6.699886 8.797592 4.832293 5.589367 28 C 4.878061 8.966195 10.884471 3.509093 7.921496 29 C 4.226366 7.747375 9.885661 3.508811 6.890434 30 C 5.071045 8.819362 10.875538 2.595989 7.952718 31 C 6.474993 9.978993 12.060929 1.158047 9.282909 32 H 3.328710 4.933699 5.913552 10.941319 2.140811 33 H 3.035564 2.721110 4.204847 9.490057 2.159685 34 H 3.997290 3.302533 3.914455 11.068205 2.200610 35 H 2.751939 5.337229 7.093678 9.272356 2.809935 36 H 4.032508 5.492107 6.787158 11.025434 2.769145 37 H 3.215171 6.409171 7.848750 10.085255 3.494351 38 H 3.798431 2.055017 4.152600 9.742283 1.936750 39 H 5.212526 3.575989 4.907056 11.446037 2.725052 40 H 7.583230 5.776674 5.184920 15.052251 4.715167 41 H 7.523282 5.202275 5.604332 13.909078 4.717950 42 H 6.401576 3.226319 2.155171 13.074845 3.916618 43 H 3.358696 7.324087 8.676467 7.724953 5.770659 44 H 7.265920 2.101911 2.150991 12.362629 4.910846 45 H 4.092490 8.464433 10.136166 5.635981 7.100395 46 H 2.469771 5.934720 8.094327 5.651522 4.806286 47 H 5.842817 9.923077 11.779213 3.488884 8.902562 48 H 4.861657 7.895931 10.097103 3.487790 7.224957 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059861 0.000000 15 C 1.507536 2.889453 3.861676 2.489881 0.000000 16 C 3.167237 3.064973 1.393639 3.840832 4.494067 17 C 3.548587 3.660852 1.395490 3.583347 4.888747 18 C 3.670975 4.425058 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854236 5.829410 20 C 4.723096 4.816308 2.436797 4.643021 6.144929 21 C 4.797917 2.527942 3.431175 6.002956 5.393953 22 C 3.914108 4.506134 6.162234 4.777046 2.434727 23 C 5.056846 5.074201 2.788950 5.161954 6.512713 24 C 4.940059 5.572661 7.019698 5.312336 3.585327 25 C 5.598242 3.473855 4.010420 6.515958 6.180186 26 C 6.159288 6.718074 8.317131 6.569297 4.720260 27 C 5.225250 5.824692 7.024814 5.364681 4.127750 28 C 7.354407 7.857640 9.422495 7.643536 5.971439 29 C 6.588631 7.106417 8.299052 6.631712 5.513394 30 C 7.537524 8.025861 9.413647 7.669406 6.301427 31 C 8.921442 9.363833 10.722231 8.981410 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897595 4.203661 3.033420 35 H 2.160560 4.172268 3.510025 1.090488 2.737889 36 H 2.170087 4.239845 2.691070 1.092347 3.443577 37 H 2.162241 4.697344 4.010158 1.092017 2.722420 38 H 3.227527 2.449988 2.685904 3.766343 3.750258 39 H 3.735101 3.917190 2.133568 3.577494 4.908417 40 H 5.159418 5.044435 3.426072 5.645910 6.479876 41 H 5.604074 5.735670 3.423559 5.339430 6.999092 42 H 4.942020 2.860816 3.752153 6.229896 5.528748 43 H 4.948869 5.363845 7.158918 5.825763 3.494292 44 H 6.457711 4.456950 4.797640 7.243135 7.037787 45 H 6.334162 6.888180 8.583654 6.863369 4.839143 46 H 4.580907 5.215637 6.173643 4.623101 3.727999 47 H 8.291592 8.765671 10.410315 8.612307 6.866426 48 H 7.060382 7.543559 8.550329 6.972327 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767529 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402161 4.185302 6.869993 4.129260 4.805087 22 C 6.652195 7.247103 1.368375 8.007811 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910925 7.745817 1.475049 9.258181 9.116981 25 C 4.534318 4.153493 7.384583 5.130857 4.785860 26 C 9.125834 9.106623 2.508050 10.487312 10.473697 27 C 8.099323 7.516245 2.484396 9.395454 8.888565 28 C 10.321828 10.101034 3.778910 11.674715 11.479468 29 C 9.422818 8.687784 3.763815 10.700592 10.047399 30 C 10.454175 9.913482 4.266661 11.770944 11.286175 31 C 11.808175 11.139189 5.704587 13.109492 12.500507 32 H 2.765964 3.846647 4.315004 3.985916 4.811552 33 H 4.123121 4.471001 3.659855 5.449165 5.722602 34 H 2.942018 4.210123 4.680889 4.229875 5.209930 35 H 4.551447 3.774431 4.071500 5.567600 4.933471 36 H 3.381186 2.958790 5.335361 4.156253 3.803233 37 H 4.574383 4.589651 4.290034 5.532067 5.540541 38 H 3.962680 2.851452 4.917954 5.012591 4.165489 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335589 4.693707 7.095113 3.997594 5.204951 43 H 7.567749 8.282183 2.213694 8.914859 9.544957 44 H 5.408565 4.672787 8.125199 5.877515 5.188416 45 H 9.249261 9.498275 2.735438 10.614101 10.840236 46 H 7.330650 6.551162 2.673434 8.581853 7.912480 47 H 11.257847 11.134436 4.655182 12.619676 12.511560 48 H 9.762009 8.771671 4.633878 10.984095 10.096364 21 22 23 24 25 21 C 0.000000 22 C 6.837806 0.000000 23 C 4.756566 8.826138 0.000000 24 C 7.934567 2.536669 9.768392 0.000000 25 C 2.091530 7.702331 5.217804 8.162972 0.000000 26 C 9.018404 3.022557 11.072189 1.401369 9.328404 27 C 8.100302 3.766764 9.714153 1.400860 7.980620 28 C 10.094732 4.404357 12.174970 2.421965 10.202572 29 C 9.281112 4.948092 10.948988 2.422034 8.982059 30 C 10.212512 5.203010 12.118539 2.791751 10.044374 31 C 11.474861 6.616758 13.395562 4.229693 11.163335 32 H 4.769754 4.230482 4.838647 5.697222 5.924843 33 H 3.245719 3.817284 6.102043 4.692554 3.888682 34 H 2.642745 4.444866 5.188089 5.972088 4.134696 35 H 6.321341 4.870029 5.694109 4.863488 6.510871 36 H 5.984523 5.798459 4.302508 6.375354 6.461749 37 H 6.875142 4.677805 5.930646 5.330810 7.535794 38 H 3.770868 5.622293 5.056985 5.623115 3.251002 39 H 4.680510 7.217182 3.372257 7.354253 4.238041 40 H 4.581423 8.524503 2.163060 9.986852 5.829520 41 H 5.641863 9.388825 2.141541 9.781193 5.300084 42 H 1.081185 6.861980 4.882266 8.273770 3.152447 43 H 7.557570 1.079923 9.796757 2.941684 8.488375 44 H 3.135873 8.551681 5.751257 8.775030 1.080506 45 H 9.162983 2.726932 11.317273 2.161999 9.694893 46 H 7.454945 4.031108 8.803348 2.146696 7.218888 47 H 10.969181 5.068156 13.169612 3.406309 11.139337 48 H 9.610292 5.890341 11.100757 3.406711 9.086240 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152553 8.075686 7.531570 8.391764 33 H 5.792723 4.971681 6.892164 6.215998 7.073050 34 H 7.002949 6.439695 8.235333 7.760971 8.568234 35 H 6.183870 4.662475 7.124311 5.845829 6.978320 36 H 7.651086 6.349435 8.708742 7.584976 8.678825 37 H 6.461447 5.534631 7.555077 6.775372 7.690712 38 H 6.962025 5.267255 7.824820 6.357212 7.560738 39 H 8.745056 6.945564 9.631538 8.025172 9.310945 40 H 11.157771 10.230836 12.393540 11.562810 12.578044 41 H 11.162450 9.422365 12.094518 10.502158 11.793646 42 H 9.287846 8.600861 10.443790 9.836360 10.691880 43 H 2.916090 4.304249 4.246766 5.302420 5.276890 44 H 9.947178 8.448685 10.720532 9.341174 10.442402 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398679 3.329166 0.000000 34 H 9.946926 2.562139 1.782539 0.000000 35 H 8.226902 3.061649 4.269609 4.699687 0.000000 36 H 9.963396 2.502391 4.747984 4.521843 1.777480 37 H 9.003313 2.488095 4.909167 4.831489 1.774752 38 H 8.741215 4.038719 2.568016 3.507107 3.450680 39 H 10.467936 4.301058 4.513787 4.670730 3.444612 40 H 13.943085 4.520721 6.127512 4.696260 6.453732 41 H 12.943860 5.785753 6.577199 6.217358 5.484673 42 H 12.000926 4.678428 3.636451 2.534655 6.707185 43 H 6.618954 5.166569 4.632181 5.206706 5.932627 44 H 11.473254 6.864984 4.778306 5.186492 7.124822 45 H 4.587350 6.825799 5.997190 7.006957 6.639295 46 H 4.600700 5.592625 4.468123 5.939827 3.822090 47 H 2.674358 8.951050 7.786855 9.075398 8.139033 48 H 2.673183 8.068001 6.701669 8.300858 6.074211 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801230 0.000000 39 H 3.095564 4.632683 2.389881 0.000000 40 H 4.975490 6.200921 5.988353 4.955792 0.000000 41 H 4.460485 6.230145 4.724755 2.501792 4.297665 42 H 6.205227 6.991485 4.582167 5.346238 4.212531 43 H 6.842710 5.654939 6.600622 8.272140 9.365416 44 H 7.148529 8.296896 3.768049 4.598904 6.604831 45 H 7.950822 6.661170 7.482086 9.248868 11.196745 46 H 5.533355 4.945318 4.345978 5.923679 9.468862 47 H 9.689019 8.460598 8.859081 10.691141 13.301384 48 H 7.840465 7.199102 6.449723 8.003797 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127884 0.000000 43 H 10.431206 7.513227 0.000000 44 H 5.502921 4.168881 9.341035 0.000000 45 H 11.600607 9.310674 2.267055 10.392972 0.000000 46 H 8.400489 8.022840 4.774074 7.655338 4.295411 47 H 13.147651 11.271453 4.702732 11.667796 2.461253 48 H 10.446539 10.256039 6.322296 9.330857 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6608152050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2825 2627. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1537 403. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000000824 -0.000003146 -0.000001974 2 9 0.000000531 -0.000002438 -0.000000151 3 9 -0.000000307 0.000001313 0.000000629 4 8 -0.000000269 0.000001482 0.000000709 5 7 0.000000079 -0.000001265 0.000003157 6 7 0.000000131 -0.000000176 -0.000001597 7 7 -0.000000151 0.000000367 0.000004084 8 7 0.000000064 -0.000001081 0.000005430 9 7 -0.000000495 0.000002791 -0.000001102 10 6 -0.000000145 0.000000102 0.000000223 11 6 0.000000169 -0.000000390 -0.000001549 12 6 0.000000199 -0.000001451 0.000001415 13 6 -0.000000151 0.000000382 0.000000483 14 6 0.000000006 0.000000997 -0.000002714 15 6 0.000000268 -0.000001225 -0.000001694 16 6 0.000000175 -0.000000790 0.000000050 17 6 -0.000000420 0.000001903 0.000000674 18 6 0.000000420 -0.000001097 -0.000001591 19 6 0.000000164 -0.000000614 0.000000296 20 6 -0.000000484 0.000002272 0.000000736 21 6 0.000000000 -0.000002028 0.000003751 22 6 0.000000652 -0.000002806 -0.000001982 23 6 -0.000000274 0.000000896 0.000000519 24 6 0.000000147 -0.000000300 -0.000001607 25 6 -0.000000572 -0.000000091 0.000005102 26 6 0.000000327 -0.000001149 -0.000002002 27 6 -0.000000182 0.000001316 -0.000001034 28 6 0.000000215 -0.000000329 -0.000001904 29 6 -0.000000350 0.000002099 -0.000000943 30 6 -0.000000226 0.000001285 -0.000001316 31 6 -0.000000353 0.000002022 -0.000001204 32 1 0.000000391 -0.000001431 -0.000001886 33 1 0.000000233 -0.000001477 0.000001574 34 1 0.000000481 -0.000002565 0.000001016 35 1 -0.000000256 0.000002002 -0.000002404 36 1 -0.000000107 0.000001471 -0.000002680 37 1 0.000000117 0.000000660 -0.000004026 38 1 -0.000000445 0.000001502 0.000001884 39 1 -0.000000655 0.000002930 0.000000831 40 1 0.000000305 -0.000001596 0.000000059 41 1 -0.000000774 0.000003486 0.000000993 42 1 0.000000448 -0.000003138 0.000003452 43 1 0.000000865 -0.000003722 -0.000002073 44 1 -0.000000570 0.000001032 0.000006249 45 1 0.000000637 -0.000002350 -0.000002417 46 1 -0.000000353 0.000001941 -0.000000755 47 1 0.000000335 -0.000000963 -0.000002188 48 1 -0.000000646 0.000003367 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000035 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -1.91D-11 DEPred=-3.77D-11 R= 5.07D-01 Trust test= 5.07D-01 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.55535581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77582 0.22418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 0.00000 -0.00000 0.00000 -0.00000 2.63072 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 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.622994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757909 -1.550567 2.613066 2 9 0 -3.555507 -0.924501 1.740372 3 9 0 -6.938737 -0.986762 -1.491334 4 8 0 -0.783483 0.306936 -1.221743 5 7 0 -2.203941 2.004663 0.784559 6 7 0 1.569243 -1.036895 0.238649 7 7 0 -1.994789 2.742636 -0.325219 8 7 0 -3.829911 3.466267 0.764813 9 7 0 8.696931 0.780181 -1.731239 10 6 0 -1.506684 -0.179444 -0.116630 11 6 0 -0.867547 -1.537792 0.291035 12 6 0 -1.387870 0.834091 1.047022 13 6 0 -2.976269 -0.397499 -0.489794 14 6 0 -0.783495 -2.491108 -0.903679 15 6 0 0.498765 -1.349442 0.899627 16 6 0 -3.934638 -0.764447 0.453130 17 6 0 -3.420282 -0.237467 -1.803047 18 6 0 2.669160 -0.932608 1.066608 19 6 0 -5.270056 -0.968570 0.152854 20 6 0 -4.752035 -0.433265 -2.158133 21 6 0 -3.306794 2.438558 1.412964 22 6 0 2.416282 -1.173655 2.389635 23 6 0 -5.651810 -0.795548 -1.168965 24 6 0 3.973952 -0.574159 0.479410 25 6 0 -2.993638 3.608030 -0.292547 26 6 0 5.158124 -0.666363 1.223098 27 6 0 4.034357 -0.132073 -0.848491 28 6 0 6.375393 -0.316888 0.660545 29 6 0 5.247177 0.218411 -1.422426 30 6 0 6.421054 0.127673 -0.666451 31 6 0 7.681722 0.489096 -1.256168 32 1 0 -1.519436 -1.969358 1.057729 33 1 0 -0.343561 1.144346 1.131954 34 1 0 -1.718982 0.407361 1.993648 35 1 0 -0.125215 -2.073258 -1.666065 36 1 0 -1.773569 -2.651015 -1.336581 37 1 0 -0.383521 -3.455332 -0.583062 38 1 0 -1.026598 1.241777 -1.341641 39 1 0 -2.695070 0.039490 -2.559112 40 1 0 -5.980301 -1.249142 0.920335 41 1 0 -5.093599 -0.310049 -3.178663 42 1 0 -3.674868 1.985492 2.323026 43 1 0 3.095586 -1.143319 3.228598 44 1 0 -3.115180 4.364810 -1.054126 45 1 0 5.135379 -1.024844 2.246387 46 1 0 3.117512 -0.064900 -1.422028 47 1 0 7.289586 -0.391440 1.238441 48 1 0 5.290853 0.562709 -2.449581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445122 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531222 4.239656 6.295514 0.000000 5 N 4.975506 3.364567 6.045380 2.987512 0.000000 6 N 2.561245 5.341429 8.682228 3.077978 4.877090 7 N 5.885785 4.488920 6.301656 2.864202 1.349057 8 N 7.045052 4.506201 5.880856 4.817520 2.186425 9 N 9.345237 12.848357 15.737020 9.505883 11.254226 10 C 3.802579 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387172 3.818180 12 C 3.569798 2.876113 6.369528 2.406340 1.450895 13 C 4.990129 2.363660 4.129343 2.416669 2.826808 14 C 3.953231 4.138758 6.363600 2.816065 5.007971 15 C 1.744558 4.162277 7.820784 2.981268 4.309046 16 C 5.225256 1.351425 3.585384 3.725969 3.282245 17 C 6.219611 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261031 9.942721 4.323629 5.696861 19 C 6.536644 2.337056 2.342687 4.862691 4.317433 20 C 7.373750 4.107473 2.352159 4.144168 4.593007 21 C 5.820238 3.388099 5.775706 4.225232 1.341433 22 C 1.715280 6.012144 10.129819 5.047048 5.833046 23 C 7.480529 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642351 11.096885 5.128688 6.701478 25 C 7.009124 4.999229 6.173574 4.079879 2.086759 26 C 4.698480 8.732787 12.401808 6.498250 7.843895 27 C 4.972888 8.058299 11.025087 4.852178 6.793294 28 C 6.073749 10.007897 13.503532 7.428437 8.888754 29 C 6.290310 9.423205 12.245559 6.034648 7.973747 30 C 6.755956 10.316571 13.431546 7.228129 8.945337 31 C 8.189652 11.715496 14.696643 8.467235 10.207245 32 H 2.789401 2.388162 6.068941 3.304411 4.041783 33 H 3.266418 3.868707 7.410776 2.536666 2.078904 34 H 3.217476 2.282724 6.429194 3.350222 2.061178 35 H 4.400462 4.968939 6.901818 2.509196 5.191926 36 H 4.818618 3.952695 5.428872 3.121367 5.134179 37 H 3.891815 4.675997 7.063261 3.836997 5.915730 38 H 5.159589 4.537284 6.319983 0.973348 2.547324 39 H 6.418938 4.489454 4.494670 2.348243 3.909379 40 H 6.954112 2.580209 2.608369 5.832392 4.986641 41 H 8.326053 5.190393 2.590282 4.773605 5.423573 42 H 5.677795 2.970149 5.834079 4.872684 2.128586 43 H 2.451421 6.819071 11.090081 6.079141 6.630844 44 H 7.964974 5.998326 6.591667 4.683081 3.127525 45 H 4.424147 8.706183 12.639474 6.988169 8.073442 46 H 4.904785 7.434304 10.098653 3.923791 6.121272 47 H 6.774657 10.869780 14.500043 8.468452 9.801753 48 H 7.116453 9.900787 12.364546 6.202465 8.289200 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050261 2.253771 0.000000 9 N 7.614865 10.960885 13.052475 0.000000 10 C 3.212908 2.969900 4.411976 10.375048 0.000000 11 C 2.488290 4.469061 5.834438 10.046981 1.555570 12 C 3.591459 2.427744 3.601604 10.460634 1.547727 13 C 4.647702 3.294061 4.151075 11.797954 1.531821 14 C 2.992495 5.403141 6.896001 10.063035 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534462 16 C 5.514793 4.082705 4.243472 12.911773 2.561604 17 C 5.450043 3.618981 4.525411 12.160083 2.551318 18 C 1.380655 6.098936 7.853604 6.862625 4.405109 19 C 6.840178 4.972824 4.702795 14.201573 3.854647 20 C 6.787304 4.587846 4.959866 13.510343 3.842455 21 C 6.101928 2.198886 1.322852 12.519011 3.526186 22 C 2.315797 6.493482 7.948826 7.761806 4.760198 23 C 7.360927 5.157952 5.022139 14.445950 4.320771 24 C 2.460633 6.875640 8.792427 5.387740 5.527064 25 C 6.532793 1.321996 1.355529 12.113463 4.072706 26 C 3.739853 8.073582 9.903203 4.831538 6.815543 27 C 2.842070 6.699878 8.797585 4.832293 5.589365 28 C 4.878061 8.966179 10.884455 3.509093 7.921492 29 C 4.226365 7.747364 9.885652 3.508811 6.890430 30 C 5.071045 8.819347 10.875524 2.595989 7.952714 31 C 6.474993 9.978977 12.060913 1.158047 9.282904 32 H 3.328710 4.933700 5.913553 10.941319 2.140812 33 H 3.035560 2.721109 4.204848 9.490047 2.159684 34 H 3.997289 3.302533 3.914455 11.068199 2.200610 35 H 2.751940 5.337229 7.093678 9.272359 2.809935 36 H 4.032509 5.492110 6.787160 11.025436 2.769146 37 H 3.215172 6.409171 7.848751 10.085261 3.494352 38 H 3.798428 2.055015 4.152598 9.742273 1.936750 39 H 5.212527 3.575985 4.907050 11.446033 2.725052 40 H 7.583229 5.776678 5.184925 15.052247 4.715167 41 H 7.523283 5.202274 5.604326 13.909075 4.717950 42 H 6.401574 3.226319 2.155171 13.074833 3.916617 43 H 3.358696 7.324082 8.676464 7.724954 5.770658 44 H 7.265914 2.101911 2.150991 12.362606 4.910845 45 H 4.092491 8.464417 10.136151 5.635981 7.100391 46 H 2.469769 5.934717 8.094325 5.651522 4.806285 47 H 5.842817 9.923058 11.779195 3.488884 8.902557 48 H 4.861656 7.895922 10.097095 3.487789 7.224954 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840832 4.494067 17 C 3.548589 3.660851 1.395490 3.583352 4.888748 18 C 3.670975 4.425054 5.880441 4.269869 2.216360 19 C 4.441305 4.372698 2.449608 4.854237 5.829410 20 C 4.723098 4.816307 2.436797 4.643026 6.144931 21 C 4.797917 2.527943 3.431173 6.002956 5.393954 22 C 3.914108 4.506132 6.162234 4.777046 2.434727 23 C 5.056847 5.074200 2.788950 5.161957 6.512714 24 C 4.940059 5.572656 7.019696 5.312338 3.585327 25 C 5.598242 3.473855 4.010420 6.515958 6.180185 26 C 6.159289 6.718066 8.317129 6.569300 4.720260 27 C 5.225249 5.824688 7.024812 5.364680 4.127749 28 C 7.354408 7.857632 9.422492 7.643540 5.971439 29 C 6.588630 7.106412 8.299048 6.631711 5.513394 30 C 7.537523 8.025853 9.413644 7.669408 6.301427 31 C 8.921441 9.363825 10.722227 8.981413 7.721564 32 H 1.095001 2.806555 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642436 34 H 2.721663 1.089878 2.897594 4.203661 3.033420 35 H 2.160560 4.172268 3.510027 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449987 2.685905 3.766343 3.750257 39 H 3.735103 3.917188 2.133568 3.577500 4.908420 40 H 5.159418 5.044436 3.426072 5.645910 6.479875 41 H 5.604077 5.735669 3.423559 5.339435 6.999094 42 H 4.942020 2.860816 3.752151 6.229897 5.528749 43 H 4.948869 5.363842 7.158917 5.825763 3.494292 44 H 6.457710 4.456950 4.797640 7.243135 7.037786 45 H 6.334164 6.888171 8.583652 6.863375 4.839145 46 H 4.580905 5.215637 6.173641 4.623097 3.727998 47 H 8.291593 8.765661 10.410312 8.612312 6.866426 48 H 7.060380 7.543556 8.550326 6.972325 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767529 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402163 4.185297 6.869989 4.129260 4.805083 22 C 6.652194 7.247103 1.368375 8.007810 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745816 1.475049 9.258179 9.116981 25 C 4.534321 4.153490 7.384577 5.130860 4.785857 26 C 9.125831 9.106621 2.508050 10.487310 10.473696 27 C 8.099320 7.516244 2.484396 9.395451 8.888563 28 C 10.321825 10.101031 3.778910 11.674712 11.479466 29 C 9.422815 8.687781 3.763815 10.700589 10.047397 30 C 10.454172 9.913479 4.266661 11.770941 11.286172 31 C 11.808171 11.139186 5.704587 13.109488 12.500504 32 H 2.765963 3.846649 4.315004 3.985916 4.811554 33 H 4.123121 4.471000 3.659849 5.449165 5.722601 34 H 2.942017 4.210121 4.680887 4.229874 5.209928 35 H 4.551448 3.774435 4.071500 5.567601 4.933475 36 H 3.381187 2.958795 5.335362 4.156255 3.803239 37 H 4.574384 4.589656 4.290036 5.532068 5.540546 38 H 3.962680 2.851452 4.917951 5.012592 4.165489 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335589 4.693702 7.095110 3.997593 5.204945 43 H 7.567748 8.282183 2.213694 8.914858 9.544957 44 H 5.408569 4.672785 8.125191 5.877519 5.188415 45 H 9.249259 9.498274 2.735438 10.614100 10.840236 46 H 7.330648 6.551160 2.673433 8.581851 7.912478 47 H 11.257844 11.134434 4.655182 12.619674 12.511558 48 H 9.762006 8.771668 4.633878 10.984092 10.096361 21 22 23 24 25 21 C 0.000000 22 C 6.837804 0.000000 23 C 4.756564 8.826137 0.000000 24 C 7.934561 2.536669 9.768391 0.000000 25 C 2.091530 7.702327 5.217805 8.162962 0.000000 26 C 9.018393 3.022557 11.072187 1.401369 9.328389 27 C 8.100297 3.766765 9.714151 1.400860 7.980611 28 C 10.094719 4.404357 12.174968 2.421965 10.202554 29 C 9.281105 4.948093 10.948985 2.422034 8.982048 30 C 10.212501 5.203011 12.118536 2.791751 10.044358 31 C 11.474849 6.616758 13.395559 4.229693 11.163317 32 H 4.769755 4.230483 4.838648 5.697222 5.924843 33 H 3.245720 3.817279 6.102043 4.692547 3.888682 34 H 2.642745 4.444864 5.188088 5.972085 4.134697 35 H 6.321340 4.870029 5.694111 4.863489 6.510870 36 H 5.984524 5.798459 4.302512 6.375355 6.461750 37 H 6.875142 4.677806 5.930650 5.330813 7.535794 38 H 3.770865 5.622290 5.056985 5.623109 3.251000 39 H 4.680504 7.217183 3.372257 7.354253 4.238035 40 H 4.581425 8.524502 2.163060 9.986850 5.829525 41 H 5.641857 9.388826 2.141541 9.781193 5.300079 42 H 1.081185 6.861979 4.882262 8.273765 3.152447 43 H 7.557568 1.079923 9.796757 2.941684 8.488370 44 H 3.135873 8.551676 5.751259 8.775018 1.080506 45 H 9.162971 2.726931 11.317273 2.161999 9.694877 46 H 7.454944 4.031109 8.803346 2.146696 7.218885 47 H 10.969166 5.068156 13.169610 3.406309 11.139317 48 H 9.610286 5.890342 11.100754 3.406712 9.086230 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805508 6.152552 8.075687 7.531570 8.391765 33 H 5.792712 4.971677 6.892153 6.215993 7.073041 34 H 7.002943 6.439693 8.235326 7.760968 8.568228 35 H 6.183873 4.662474 7.124314 5.845828 6.978321 36 H 7.651089 6.349433 8.708745 7.584975 8.678827 37 H 6.461454 5.534631 7.555084 6.775372 7.690716 38 H 6.962016 5.267250 7.824810 6.357205 7.560729 39 H 8.745055 6.945562 9.631536 8.025170 9.310943 40 H 11.157769 10.230834 12.393537 11.562807 12.578041 41 H 11.162449 9.422364 12.094517 10.502156 11.793644 42 H 9.287838 8.600858 10.443780 9.836355 10.691871 43 H 2.916090 4.304250 4.246766 5.302422 5.276890 44 H 9.947161 8.448676 10.720512 9.341161 10.442384 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398670 3.329165 0.000000 34 H 9.946920 2.562139 1.782539 0.000000 35 H 8.226904 3.061649 4.269608 4.699687 0.000000 36 H 9.963398 2.502391 4.747984 4.521844 1.777480 37 H 9.003317 2.488095 4.909166 4.831489 1.774752 38 H 8.741206 4.038719 2.568015 3.507107 3.450681 39 H 10.467933 4.301061 4.513786 4.670728 3.444618 40 H 13.943082 4.520720 6.127512 4.696259 6.453732 41 H 12.943857 5.785756 6.577198 6.217356 5.484678 42 H 12.000916 4.678429 3.636452 2.534655 6.707185 43 H 6.618955 5.166569 4.632176 5.206704 5.932627 44 H 11.473233 6.864985 4.778306 5.186492 7.124821 45 H 4.587350 6.825802 5.997177 7.006950 6.639300 46 H 4.600700 5.592623 4.468123 5.939827 3.822085 47 H 2.674358 8.951052 7.786842 9.075390 8.139038 48 H 2.673183 8.068000 6.701665 8.300855 6.074209 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963814 4.801231 0.000000 39 H 3.095572 4.632689 2.389880 0.000000 40 H 4.975491 6.200921 5.988354 4.955792 0.000000 41 H 4.460492 6.230151 4.724755 2.501792 4.297665 42 H 6.205228 6.991486 4.582165 5.346232 4.212531 43 H 6.842710 5.654939 6.600619 8.272141 9.365415 44 H 7.148532 8.296896 3.768047 4.598899 6.604838 45 H 7.950827 6.661179 7.482077 9.248868 11.196744 46 H 5.533350 4.945313 4.345977 5.923678 9.468859 47 H 9.689024 8.460607 8.859070 10.691139 13.301381 48 H 7.840463 7.199101 6.449718 8.003794 11.902859 41 42 43 44 45 41 H 0.000000 42 H 6.127878 0.000000 43 H 10.431207 7.513226 0.000000 44 H 5.502918 4.168881 9.341029 0.000000 45 H 11.600607 9.310663 2.267053 10.392954 0.000000 46 H 8.400488 8.022840 4.774075 7.655333 4.295411 47 H 13.147649 11.271441 4.702732 11.667773 2.461253 48 H 10.446536 10.256035 6.322297 9.330845 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610650183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1467. 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 3.77D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2356 2249. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000844 -0.000003073 -0.000001997 2 9 0.000000476 -0.000002390 -0.000000152 3 9 -0.000000347 0.000001230 0.000000601 4 8 -0.000000316 0.000001412 0.000000660 5 7 0.000000052 -0.000001171 0.000003258 6 7 0.000000141 -0.000000137 -0.000001670 7 7 -0.000000280 0.000000212 0.000003936 8 7 -0.000000046 -0.000001354 0.000005213 9 7 -0.000000529 0.000002673 -0.000001086 10 6 -0.000000134 0.000000012 0.000000271 11 6 0.000000152 -0.000000430 -0.000001603 12 6 0.000000203 -0.000001424 0.000001488 13 6 -0.000000175 0.000000321 0.000000337 14 6 -0.000000059 0.000001022 -0.000002745 15 6 0.000000284 -0.000001124 -0.000001581 16 6 0.000000272 -0.000000865 0.000000036 17 6 -0.000000307 0.000001905 0.000000825 18 6 0.000000328 -0.000001148 -0.000001526 19 6 0.000000170 -0.000000613 0.000000319 20 6 -0.000000477 0.000002256 0.000000688 21 6 0.000000203 -0.000001965 0.000003877 22 6 0.000000637 -0.000002819 -0.000001922 23 6 -0.000000262 0.000001023 0.000000578 24 6 0.000000191 -0.000000292 -0.000001598 25 6 -0.000000428 0.000000232 0.000005317 26 6 0.000000393 -0.000001139 -0.000001989 27 6 -0.000000197 0.000001366 -0.000001100 28 6 0.000000177 -0.000000392 -0.000001870 29 6 -0.000000387 0.000002140 -0.000000944 30 6 -0.000000249 0.000001242 -0.000001295 31 6 -0.000000242 0.000002186 -0.000001264 32 1 0.000000420 -0.000001424 -0.000001921 33 1 0.000000200 -0.000001415 0.000001592 34 1 0.000000477 -0.000002574 0.000001028 35 1 -0.000000257 0.000002010 -0.000002404 36 1 -0.000000133 0.000001479 -0.000002699 37 1 0.000000115 0.000000658 -0.000004024 38 1 -0.000000428 0.000001533 0.000001863 39 1 -0.000000667 0.000002900 0.000000812 40 1 0.000000302 -0.000001601 0.000000064 41 1 -0.000000782 0.000003470 0.000000971 42 1 0.000000438 -0.000003140 0.000003434 43 1 0.000000866 -0.000003753 -0.000002098 44 1 -0.000000593 0.000001012 0.000006214 45 1 0.000000636 -0.000002407 -0.000002428 46 1 -0.000000365 0.000001984 -0.000000746 47 1 0.000000341 -0.000001024 -0.000002199 48 1 -0.000000655 0.000003394 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000063 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= 2.27D-12 DEPred=-3.62D-12 R=-6.28D-01 Trust test=-6.28D-01 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-8.83399391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29673 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09781 A4 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94882 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87772 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89414 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 -0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 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2.10964 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 -0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08540 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 -0.00000 0.00000 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1.05748 0.00000 0.00000 0.00001 0.00001 1.05749 D12 3.12683 0.00000 0.00000 0.00001 0.00001 3.12684 D13 1.96648 -0.00000 0.00000 0.00002 0.00002 1.96650 D14 -2.23935 -0.00000 0.00000 0.00002 0.00002 -2.23933 D15 -0.17000 -0.00000 0.00000 0.00002 0.00002 -0.16998 D16 -0.01983 0.00000 0.00000 0.00000 0.00000 -0.01983 D17 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12894 D18 -3.01907 0.00000 0.00000 -0.00001 -0.00001 -3.01908 D19 0.12971 0.00000 0.00000 -0.00002 -0.00002 0.12969 D20 -0.00440 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14033 0.00000 0.00000 0.00001 0.00001 3.14034 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D24 -0.00406 -0.00000 0.00000 -0.00001 -0.00001 -0.00407 D25 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D26 0.01601 -0.00000 0.00000 -0.00001 -0.00001 0.01600 D27 -3.13318 0.00000 0.00000 -0.00000 -0.00000 -3.13318 D28 -0.00732 0.00000 0.00000 0.00001 0.00001 -0.00731 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92888 0.00000 0.00000 -0.00000 -0.00000 -0.92888 D31 1.22447 -0.00000 0.00000 -0.00000 -0.00000 1.22447 D32 -3.00921 0.00000 0.00000 -0.00000 -0.00000 -3.00921 D33 -2.99496 -0.00000 0.00000 -0.00000 -0.00000 -2.99497 D34 -0.84161 -0.00000 0.00000 -0.00000 -0.00000 -0.84162 D35 1.20789 0.00000 0.00000 -0.00000 -0.00000 1.20789 D36 1.16506 -0.00000 0.00000 -0.00000 -0.00000 1.16506 D37 -2.96478 -0.00000 0.00000 -0.00000 -0.00000 -2.96478 D38 -0.91527 -0.00000 0.00000 -0.00000 -0.00000 -0.91527 D39 1.29053 0.00000 0.00000 0.00000 0.00000 1.29053 D40 -0.78989 0.00000 0.00000 -0.00000 -0.00000 -0.78989 D41 -2.90117 -0.00000 0.00000 -0.00000 -0.00000 -2.90117 D42 -2.94490 0.00000 0.00000 0.00000 0.00000 -2.94490 D43 1.25786 0.00000 0.00000 0.00000 0.00000 1.25786 D44 -0.85342 0.00000 0.00000 0.00000 0.00000 -0.85342 D45 -0.83210 -0.00000 0.00000 0.00000 0.00000 -0.83210 D46 -2.91253 -0.00000 0.00000 -0.00000 -0.00000 -2.91253 D47 1.25938 -0.00000 0.00000 -0.00000 -0.00000 1.25938 D48 -3.04268 -0.00000 0.00000 0.00000 0.00000 -3.04267 D49 0.10015 0.00000 0.00000 0.00001 0.00001 0.10016 D50 1.18218 0.00000 0.00000 0.00001 0.00001 1.18219 D51 -1.95818 0.00000 0.00000 0.00001 0.00001 -1.95817 D52 -0.93663 -0.00000 0.00000 0.00001 0.00001 -0.93663 D53 2.20620 0.00000 0.00000 0.00001 0.00001 2.20621 D54 1.10610 0.00000 0.00000 0.00000 0.00000 1.10610 D55 -0.99505 0.00000 0.00000 0.00000 0.00000 -0.99505 D56 -3.08737 0.00000 0.00000 0.00000 0.00000 -3.08736 D57 -1.06305 -0.00000 0.00000 0.00000 0.00000 -1.06305 D58 3.11899 -0.00000 0.00000 0.00000 0.00000 3.11899 D59 1.02667 -0.00000 0.00000 0.00000 0.00000 1.02667 D60 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D61 1.05316 0.00000 0.00000 0.00000 0.00000 1.05316 D62 -1.03916 0.00000 0.00000 0.00000 0.00000 -1.03916 D63 1.86191 0.00000 0.00000 0.00000 0.00000 1.86192 D64 -1.28302 0.00000 0.00000 -0.00001 -0.00001 -1.28302 D65 -2.25663 0.00000 0.00000 0.00001 0.00001 -2.25662 D66 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0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12664 -0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00001 0.00001 0.00710 D89 -2.95714 0.00000 0.00000 0.00007 0.00007 -2.95707 D90 0.18452 0.00000 0.00000 0.00006 0.00006 0.18459 D91 0.19261 0.00000 0.00000 0.00007 0.00007 0.19267 D92 -2.94891 0.00000 0.00000 0.00006 0.00006 -2.94885 D93 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00804 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12059 0.00000 0.00000 0.00001 0.00001 -3.12058 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 -0.00001 -0.00001 3.12437 D112 -0.01067 -0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000281 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.840122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757915 -1.550540 2.613073 2 9 0 -3.555514 -0.924481 1.740375 3 9 0 -6.938729 -0.986809 -1.491346 4 8 0 -0.783488 0.306946 -1.221744 5 7 0 -2.203962 2.004673 0.784550 6 7 0 1.569247 -1.036877 0.238655 7 7 0 -1.994822 2.742638 -0.325235 8 7 0 -3.829932 3.466276 0.764812 9 7 0 8.696948 0.780137 -1.731246 10 6 0 -1.506687 -0.179433 -0.116629 11 6 0 -0.867543 -1.537775 0.291045 12 6 0 -1.387883 0.834109 1.047019 13 6 0 -2.976270 -0.397501 -0.489794 14 6 0 -0.783489 -2.491099 -0.903663 15 6 0 0.498768 -1.349418 0.899635 16 6 0 -3.934640 -0.764445 0.453130 17 6 0 -3.420278 -0.237488 -1.803052 18 6 0 2.669165 -0.932592 1.066611 19 6 0 -5.270055 -0.968582 0.152850 20 6 0 -4.752028 -0.433301 -2.158142 21 6 0 -3.306806 2.438574 1.412966 22 6 0 2.416289 -1.173633 2.389639 23 6 0 -5.651805 -0.795580 -1.168973 24 6 0 3.973959 -0.574155 0.479410 25 6 0 -2.993668 3.608036 -0.292554 26 6 0 5.158139 -0.666438 1.223075 27 6 0 4.034356 -0.132000 -0.848468 28 6 0 6.375411 -0.316973 0.660521 29 6 0 5.247179 0.218474 -1.422403 30 6 0 6.421066 0.127657 -0.666453 31 6 0 7.681737 0.489067 -1.256172 32 1 0 -1.519429 -1.969339 1.057742 33 1 0 -0.343576 1.144372 1.131953 34 1 0 -1.718993 0.407380 1.993646 35 1 0 -0.125211 -2.073251 -1.666051 36 1 0 -1.773563 -2.651011 -1.336564 37 1 0 -0.383512 -3.455319 -0.583041 38 1 0 -1.026611 1.241783 -1.341648 39 1 0 -2.695064 0.039465 -2.559116 40 1 0 -5.980301 -1.249151 0.920331 41 1 0 -5.093588 -0.310101 -3.178675 42 1 0 -3.674873 1.985513 2.323034 43 1 0 3.095595 -1.143293 3.228600 44 1 0 -3.115219 4.364810 -1.054139 45 1 0 5.135398 -1.024978 2.246344 46 1 0 3.117505 -0.064767 -1.421988 47 1 0 7.289611 -0.391588 1.238397 48 1 0 5.290850 0.562825 -2.449541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445134 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531225 4.239657 6.295513 0.000000 5 N 4.975515 3.364556 6.045385 2.987514 0.000000 6 N 2.561245 5.341439 8.682227 3.077984 4.877103 7 N 5.885796 4.488905 6.301651 2.864203 1.349057 8 N 7.045059 4.506193 5.880887 4.817530 2.186425 9 N 9.345235 12.848374 15.737028 9.505902 11.254269 10 C 3.802582 2.863783 5.661164 1.407431 2.463460 11 C 2.834447 3.114783 6.351360 2.387172 3.818180 12 C 3.569807 2.876110 6.369531 2.406341 1.450895 13 C 4.990132 2.363660 4.129343 2.416668 2.826809 14 C 3.953228 4.138762 6.363587 2.816066 5.007971 15 C 1.744557 4.162286 7.820782 2.981269 4.309051 16 C 5.225263 1.351425 3.585384 3.725968 3.282240 17 C 6.219611 3.611942 3.610837 2.754449 3.633510 18 C 2.535011 6.261043 9.942721 4.323637 5.696881 19 C 6.536650 2.337056 2.342688 4.862691 4.317431 20 C 7.373750 4.107473 2.352159 4.144167 4.593016 21 C 5.820244 3.388096 5.775737 4.225242 1.341432 22 C 1.715280 6.012158 10.129822 5.047055 5.833066 23 C 7.480531 3.588225 1.340398 4.991879 4.852349 24 C 3.981054 7.642364 11.096888 5.128700 6.701505 25 C 7.009133 4.999218 6.173589 4.079888 2.086759 26 C 4.698480 8.732808 12.401812 6.498273 7.843958 27 C 4.972886 8.058304 11.025089 4.852178 6.793286 28 C 6.073748 10.007918 13.503538 7.428460 8.888817 29 C 6.290308 9.423212 12.245563 6.034653 7.973748 30 C 6.755954 10.316587 13.431552 7.228145 8.945373 31 C 8.189650 11.715512 14.696650 8.467253 10.207284 32 H 2.789398 2.388170 6.068939 3.304412 4.041781 33 H 3.266428 3.868705 7.410780 2.536669 2.078904 34 H 3.217486 2.282719 6.429196 3.350222 2.061177 35 H 4.400460 4.968943 6.901805 2.509198 5.191928 36 H 4.818615 3.952697 5.428855 3.121368 5.134176 37 H 3.891810 4.676003 7.063245 3.836999 5.915730 38 H 5.159595 4.537281 6.319982 0.973348 2.547327 39 H 6.418934 4.489453 4.494671 2.348240 3.909389 40 H 6.954118 2.580208 2.608370 5.832391 4.986636 41 H 8.326051 5.190394 2.590282 4.773603 5.423584 42 H 5.677799 2.970152 5.834119 4.872694 2.128586 43 H 2.451423 6.819087 11.090087 6.079148 6.630866 44 H 7.964984 5.998314 6.591677 4.683089 3.127525 45 H 4.424146 8.706208 12.639475 6.988195 8.073527 46 H 4.904784 7.434301 10.098654 3.923775 6.121226 47 H 6.774656 10.869806 14.500050 8.468481 9.801835 48 H 7.116451 9.900790 12.364551 6.202463 8.289179 6 7 8 9 10 6 N 0.000000 7 N 5.225447 0.000000 8 N 7.050274 2.253771 0.000000 9 N 7.614866 10.960941 13.052524 0.000000 10 C 3.212913 2.969898 4.411984 10.375064 0.000000 11 C 2.488290 4.469060 5.834443 10.046984 1.555569 12 C 3.591470 2.427744 3.601604 10.460664 1.547726 13 C 4.647705 3.294054 4.151090 11.797968 1.531822 14 C 2.992493 5.403139 6.896009 10.063030 2.546810 15 C 1.296341 4.946031 6.476630 8.869425 2.534464 16 C 5.514797 4.082693 4.243479 12.911788 2.561605 17 C 5.450041 3.618980 4.525440 12.160094 2.551318 18 C 1.380655 6.098962 7.853623 6.862625 4.405116 19 C 6.840181 4.972813 4.702809 14.201585 3.854648 20 C 6.787301 4.587845 4.959901 13.510353 3.842455 21 C 6.101939 2.198886 1.322852 12.519049 3.526194 22 C 2.315797 6.493506 7.948843 7.761804 4.760205 23 C 7.360926 5.157945 5.022166 14.445960 4.320771 24 C 2.460633 6.875676 8.792455 5.387739 5.527075 25 C 6.532809 1.321996 1.355528 12.113520 4.072712 26 C 3.739847 8.073656 9.903270 4.831538 6.815563 27 C 2.842077 6.699874 8.797574 4.832293 5.589365 28 C 4.878058 8.966256 10.884525 3.509093 7.921512 29 C 4.226371 7.747372 9.885651 3.508811 6.890435 30 C 5.071046 8.819395 10.875562 2.595989 7.952728 31 C 6.474994 9.979029 12.060957 1.158047 9.282919 32 H 3.328710 4.933696 5.913556 10.941319 2.140811 33 H 3.035576 2.721115 4.204844 9.490082 2.159685 34 H 3.997299 3.302532 3.914453 11.068225 2.200609 35 H 2.751938 5.337230 7.093689 9.272355 2.809935 36 H 4.032508 5.492103 6.787167 11.025432 2.769145 37 H 3.215169 6.409170 7.848758 10.085248 3.494352 38 H 3.798437 2.055017 4.152608 9.742305 1.936750 39 H 5.212521 3.575990 4.907082 11.446043 2.725050 40 H 7.583232 5.776665 5.184932 15.052260 4.715167 41 H 7.523278 5.202277 5.604367 13.909082 4.717951 42 H 6.401583 3.226319 2.155170 13.074864 3.916628 43 H 3.358696 7.324108 8.676480 7.724948 5.770666 44 H 7.265931 2.101911 2.150991 12.362672 4.910849 45 H 4.092480 8.464514 10.136245 5.635982 7.100415 46 H 2.469784 5.934668 8.094272 5.651522 4.806273 47 H 5.842812 9.923156 11.779289 3.488885 8.902582 48 H 4.861664 7.895903 10.097068 3.487790 7.224953 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521242 2.530144 0.000000 14 C 1.530758 3.902238 3.059858 0.000000 15 C 1.507537 2.889457 3.861677 2.489880 0.000000 16 C 3.167237 3.064972 1.393638 3.840830 4.494070 17 C 3.548583 3.660854 1.395490 3.583339 4.888745 18 C 3.670975 4.425071 5.880447 4.269865 2.216359 19 C 4.441304 4.372698 2.449607 4.854230 5.829412 20 C 4.723092 4.816311 2.436797 4.643011 6.144927 21 C 4.797922 2.527942 3.431191 6.002964 5.393958 22 C 3.914109 4.506149 6.162240 4.777042 2.434727 23 C 5.056843 5.074203 2.788949 5.161945 6.512712 24 C 4.940060 5.572677 7.019704 5.312333 3.585327 25 C 5.598246 3.473856 4.010427 6.515964 6.180192 26 C 6.159282 6.718113 8.317143 6.569273 4.720256 27 C 5.225257 5.824682 7.024814 5.364702 4.127754 28 C 7.354404 7.857678 9.422507 7.643516 5.971436 29 C 6.588638 7.106413 8.299054 6.631730 5.513398 30 C 7.537525 8.025879 9.413655 7.669404 6.301427 31 C 8.921444 9.363853 10.722240 8.981408 7.721565 32 H 1.095001 2.806553 2.643469 2.158924 2.117173 33 H 2.859297 1.092727 3.455215 4.189738 2.642442 34 H 2.721662 1.089878 2.897594 4.203659 3.033424 35 H 2.160560 4.172269 3.510022 1.090488 2.737888 36 H 2.170087 4.239844 2.691065 1.092347 3.443577 37 H 2.162242 4.697345 4.010155 1.092017 2.722419 38 H 3.227527 2.449989 2.685903 3.766344 3.750260 39 H 3.735095 3.917192 2.133567 3.577485 4.908413 40 H 5.159418 5.044435 3.426072 5.645905 6.479878 41 H 5.604070 5.735674 3.423559 5.339418 6.999088 42 H 4.942027 2.860816 3.752173 6.229906 5.528753 43 H 4.948870 5.363860 7.158925 5.825760 3.494292 44 H 6.457714 4.456950 4.797644 7.243141 7.037793 45 H 6.334150 6.888235 8.583667 6.863329 4.839135 46 H 4.580922 5.215601 6.173636 4.623148 3.728008 47 H 8.291585 8.765720 10.410331 8.612277 6.866421 48 H 7.060393 7.543541 8.550328 6.972359 6.151236 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634371 6.767529 0.000000 19 C 1.383897 2.789574 7.991712 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402175 4.185326 6.870004 4.129279 4.805116 22 C 6.652202 7.247105 1.368375 8.007818 8.521453 23 C 2.362380 2.386050 8.617143 1.386679 1.385388 24 C 7.910932 7.745819 1.475049 9.258186 9.116982 25 C 4.534320 4.153510 7.384600 5.130862 4.785880 26 C 9.125846 9.106629 2.508049 10.487321 10.473700 27 C 8.099324 7.516244 2.484396 9.395455 8.888564 28 C 10.321840 10.101041 3.778909 11.674724 11.479472 29 C 9.422821 8.687785 3.763815 10.700595 10.047401 30 C 10.454183 9.913487 4.266661 11.770951 11.286178 31 C 11.808184 11.139196 5.704587 13.109500 12.500512 32 H 2.765966 3.846645 4.315003 3.985917 4.811550 33 H 4.123120 4.471004 3.659872 5.449165 5.722606 34 H 2.942015 4.210123 4.680903 4.229874 5.209931 35 H 4.551445 3.774422 4.071496 5.567595 4.933460 36 H 3.381181 2.958779 5.335358 4.156246 3.803219 37 H 4.574381 4.589642 4.290028 5.532061 5.540529 38 H 3.962677 2.851452 4.917965 5.012589 4.165489 39 H 3.355063 1.083638 6.547194 3.873177 2.148346 40 H 2.153589 3.872208 8.656493 1.082680 3.413395 41 H 3.839218 2.167390 8.869627 3.400558 1.083203 42 H 3.335610 4.693734 7.095122 3.997622 5.204984 43 H 7.567759 8.282186 2.213693 8.914868 9.544960 44 H 5.408564 4.672801 8.125217 5.877517 5.188433 45 H 9.249275 9.498281 2.735436 10.614111 10.840239 46 H 7.330645 6.551156 2.673435 8.581850 7.912476 47 H 11.257863 11.134445 4.655181 12.619688 12.511566 48 H 9.762009 8.771671 4.633879 10.984096 10.096365 21 22 23 24 25 21 C 0.000000 22 C 6.837817 0.000000 23 C 4.756593 8.826142 0.000000 24 C 7.934582 2.536668 9.768394 0.000000 25 C 2.091530 7.702347 5.217818 8.162994 0.000000 26 C 9.018451 3.022559 11.072193 1.401369 9.328463 27 C 8.100284 3.766760 9.714154 1.400860 7.980604 28 C 10.094778 4.404358 12.174975 2.421965 10.202632 29 C 9.281100 4.948088 10.948990 2.422033 8.982052 30 C 10.212532 5.203008 12.118543 2.791751 10.044404 31 C 11.474883 6.616756 13.395568 4.229693 11.163369 32 H 4.769758 4.230481 4.838646 5.697221 5.924845 33 H 3.245714 3.817300 6.102046 4.692574 3.888682 34 H 2.642742 4.444881 5.188089 5.972104 4.134695 35 H 6.321350 4.870026 5.694100 4.863485 6.510880 36 H 5.984532 5.798456 4.302496 6.375351 6.461755 37 H 6.875148 4.677799 5.930636 5.330804 7.535800 38 H 3.770874 5.622303 5.056984 5.623129 3.251009 39 H 4.680533 7.217181 3.372257 7.354253 4.238061 40 H 4.581439 8.524511 2.163060 9.986858 5.829522 41 H 5.641894 9.388826 2.141541 9.781192 5.300108 42 H 1.081185 6.861988 4.882300 8.273782 3.152447 43 H 7.557582 1.079923 9.796763 2.941681 8.488391 44 H 3.135873 8.551698 5.751267 8.775055 1.080506 45 H 9.163052 2.726938 11.317277 2.161998 9.694975 46 H 7.454894 4.031103 8.803346 2.146696 7.218832 47 H 10.969245 5.068158 13.169620 3.406309 11.139418 48 H 9.610260 5.890336 11.100758 3.406711 9.086207 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721613 3.722275 2.455585 2.455183 1.437942 32 H 6.805499 6.152560 8.075679 7.531576 8.391764 33 H 5.792772 4.971668 6.892210 6.215993 7.073072 34 H 7.002986 6.439688 8.235368 7.760969 8.568251 35 H 6.183847 4.662499 7.124291 5.845848 6.978318 36 H 7.651064 6.349455 8.708723 7.584994 8.678824 37 H 6.461410 5.534660 7.555045 6.775395 7.690706 38 H 6.962058 5.267248 7.824853 6.357211 7.560757 39 H 8.745059 6.945560 9.631543 8.025172 9.310949 40 H 11.157780 10.230838 12.393549 11.562813 12.578051 41 H 11.162450 9.422364 12.094519 10.502159 11.793648 42 H 9.287888 8.600843 10.443830 9.836348 10.691895 43 H 2.916095 4.304239 4.246767 5.302411 5.276884 44 H 9.947242 8.448671 10.720597 9.341168 10.442437 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398703 3.329164 0.000000 34 H 9.946945 2.562135 1.782539 0.000000 35 H 8.226901 3.061649 4.269614 4.699687 0.000000 36 H 9.963395 2.502392 4.747985 4.521839 1.777480 37 H 9.003306 2.488095 4.909170 4.831487 1.774752 38 H 8.741236 4.038719 2.568019 3.507108 3.450683 39 H 10.467941 4.301055 4.513790 4.670729 3.444601 40 H 13.943093 4.520722 6.127512 4.696258 6.453728 41 H 12.943864 5.785751 6.577204 6.217360 5.484661 42 H 12.000943 4.678435 3.636445 2.534653 6.707195 43 H 6.618948 5.166569 4.632196 5.206723 5.932624 44 H 11.473293 6.864986 4.778307 5.186491 7.124831 45 H 4.587351 6.825784 5.997258 7.007010 6.639256 46 H 4.600700 5.592639 4.468077 5.939797 3.822143 47 H 2.674358 8.951040 7.786915 9.075445 8.139004 48 H 2.673183 8.068011 6.701646 8.300842 6.074246 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801232 0.000000 39 H 3.095554 4.632673 2.389881 0.000000 40 H 4.975483 6.200915 5.988351 4.955792 0.000000 41 H 4.460470 6.230131 4.724756 2.501793 4.297665 42 H 6.205239 6.991494 4.582174 5.346262 4.212556 43 H 6.842707 5.654933 6.600632 8.272140 9.365426 44 H 7.148534 8.296901 3.768055 4.598923 6.604830 45 H 7.950784 6.661107 7.482129 9.248871 11.196755 46 H 5.533398 4.945381 4.345943 5.923671 9.468859 47 H 9.688990 8.460550 8.859124 10.691148 13.301396 48 H 7.840497 7.199145 6.449708 8.003795 11.902863 41 42 43 44 45 41 H 0.000000 42 H 6.127919 0.000000 43 H 10.431208 7.513236 0.000000 44 H 5.502943 4.168880 9.341053 0.000000 45 H 11.600605 9.310736 2.267074 10.393060 0.000000 46 H 8.400487 8.022794 4.774062 7.655280 4.295411 47 H 13.147653 11.271510 4.702737 11.667885 2.461254 48 H 10.446540 10.256008 6.322284 9.330822 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617384 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6593870242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2837 2645. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000000844 -0.000002896 -0.000001621 2 9 0.000000628 -0.000002476 -0.000000052 3 9 -0.000000050 0.000001365 0.000000702 4 8 -0.000000237 0.000001478 0.000000919 5 7 0.000000530 -0.000001103 0.000003045 6 7 0.000000020 0.000000047 -0.000001649 7 7 -0.000000020 0.000001007 0.000004590 8 7 0.000000498 -0.000000420 0.000006212 9 7 -0.000000310 0.000002952 -0.000001174 10 6 -0.000000219 0.000000144 -0.000000003 11 6 0.000000233 -0.000000547 -0.000001562 12 6 0.000000110 -0.000001681 0.000001516 13 6 0.000000305 0.000000440 0.000000833 14 6 0.000000005 0.000001179 -0.000002654 15 6 0.000000350 -0.000001467 -0.000001942 16 6 -0.000000163 -0.000000828 -0.000000030 17 6 -0.000000668 0.000001888 0.000000312 18 6 0.000000628 -0.000001056 -0.000001789 19 6 0.000000202 -0.000000637 0.000000338 20 6 -0.000000419 0.000002326 0.000000892 21 6 -0.000000862 -0.000002465 0.000003531 22 6 0.000000518 -0.000003009 -0.000002190 23 6 -0.000000487 0.000000855 0.000000404 24 6 -0.000000018 -0.000000212 -0.000001627 25 6 -0.000000777 -0.000001027 0.000004040 26 6 0.000000089 -0.000001252 -0.000001924 27 6 -0.000000155 0.000001175 -0.000000769 28 6 0.000000510 -0.000000216 -0.000001972 29 6 -0.000000424 0.000002164 -0.000001151 30 6 -0.000000217 0.000001325 -0.000001217 31 6 -0.000000559 0.000001773 -0.000001095 32 1 0.000000308 -0.000001358 -0.000001937 33 1 0.000000223 -0.000001520 0.000001459 34 1 0.000000560 -0.000002561 0.000001111 35 1 -0.000000256 0.000001979 -0.000002434 36 1 -0.000000105 0.000001445 -0.000002675 37 1 0.000000143 0.000000661 -0.000003990 38 1 -0.000000443 0.000001481 0.000001846 39 1 -0.000000690 0.000002908 0.000000776 40 1 0.000000281 -0.000001578 -0.000000011 41 1 -0.000000743 0.000003483 0.000001033 42 1 0.000000565 -0.000003170 0.000003507 43 1 0.000000839 -0.000003748 -0.000001944 44 1 -0.000000545 0.000001114 0.000006260 45 1 0.000000663 -0.000002289 -0.000002493 46 1 -0.000000377 0.000001924 -0.000000750 47 1 0.000000313 -0.000000935 -0.000002217 48 1 -0.000000620 0.000003337 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006260 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 0.000000759 RMS 0.000000127 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= 4.27D-11 DEPred=-2.84D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.33261056D-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: 0.27714 0.72286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29673 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 -0.00000 0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 -0.00000 0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09781 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94882 -0.00000 -0.00000 0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 -0.00000 -0.00000 1.89919 A23 1.87772 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89414 -0.00000 -0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13222 0.00000 -0.00000 0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 -0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 -0.00000 0.00000 -0.00000 2.09167 A54 1.92503 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.429844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550546 2.613071 2 9 0 -3.555512 -0.924487 1.740372 3 9 0 -6.938728 -0.986788 -1.491348 4 8 0 -0.783483 0.306950 -1.221738 5 7 0 -2.203956 2.004669 0.784563 6 7 0 1.569246 -1.036882 0.238653 7 7 0 -1.994810 2.742643 -0.325216 8 7 0 -3.829940 3.466257 0.764814 9 7 0 8.696944 0.780142 -1.731249 10 6 0 -1.506685 -0.179433 -0.116626 11 6 0 -0.867544 -1.537778 0.291041 12 6 0 -1.387877 0.834103 1.047026 13 6 0 -2.976267 -0.397495 -0.489794 14 6 0 -0.783491 -2.491097 -0.903671 15 6 0 0.498768 -1.349425 0.899632 16 6 0 -3.934639 -0.764443 0.453128 17 6 0 -3.420275 -0.237473 -1.803050 18 6 0 2.669164 -0.932597 1.066610 19 6 0 -5.270054 -0.968575 0.152848 20 6 0 -4.752026 -0.433281 -2.158141 21 6 0 -3.306813 2.438554 1.412967 22 6 0 2.416286 -1.173640 2.389637 23 6 0 -5.651804 -0.795564 -1.168974 24 6 0 3.973958 -0.574157 0.479410 25 6 0 -2.993668 3.608027 -0.292545 26 6 0 5.158133 -0.666395 1.223088 27 6 0 4.034359 -0.132046 -0.848483 28 6 0 6.375404 -0.316929 0.660532 29 6 0 5.247181 0.218429 -1.422420 30 6 0 6.421063 0.127657 -0.666456 31 6 0 7.681733 0.489068 -1.256176 32 1 0 -1.519431 -1.969344 1.057736 33 1 0 -0.343570 1.144364 1.131956 34 1 0 -1.718985 0.407371 1.993653 35 1 0 -0.125213 -2.073246 -1.666059 36 1 0 -1.773565 -2.651008 -1.336571 37 1 0 -0.383512 -3.455318 -0.583053 38 1 0 -1.026605 1.241788 -1.341638 39 1 0 -2.695062 0.039482 -2.559114 40 1 0 -5.980301 -1.249147 0.920327 41 1 0 -5.093586 -0.310074 -3.178673 42 1 0 -3.674884 1.985486 2.323029 43 1 0 3.095592 -1.143303 3.228600 44 1 0 -3.115216 4.364805 -1.054126 45 1 0 5.135389 -1.024897 2.246369 46 1 0 3.117512 -0.064847 -1.422013 47 1 0 7.289600 -0.391508 1.238419 48 1 0 5.290856 0.562746 -2.449569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445131 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531220 4.239655 6.295513 0.000000 5 N 4.975506 3.364555 6.045383 2.987514 0.000000 6 N 2.561245 5.341436 8.682225 3.077980 4.877100 7 N 5.885787 4.488907 6.301654 2.864204 1.349057 8 N 7.045053 4.506180 5.880854 4.817521 2.186425 9 N 9.345236 12.848369 15.737021 9.505894 11.254261 10 C 3.802579 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114781 6.351360 2.387172 3.818180 12 C 3.569799 2.876110 6.369532 2.406340 1.450895 13 C 4.990130 2.363659 4.129343 2.416668 2.826808 14 C 3.953231 4.138760 6.363588 2.816067 5.007971 15 C 1.744557 4.162283 7.820782 2.981267 4.309049 16 C 5.225261 1.351425 3.585384 3.725968 3.282240 17 C 6.219610 3.611942 3.610837 2.754450 3.633508 18 C 2.535012 6.261039 9.942720 4.323631 5.696875 19 C 6.536648 2.337056 2.342688 4.862691 4.317430 20 C 7.373749 4.107473 2.352159 4.144167 4.593014 21 C 5.820238 3.388081 5.775709 4.225234 1.341433 22 C 1.715279 6.012154 10.129820 5.047049 5.833057 23 C 7.480530 3.588225 1.340398 4.991880 4.852347 24 C 3.981054 7.642360 11.096885 5.128693 6.701498 25 C 7.009126 4.999211 6.173569 4.079881 2.086759 26 C 4.698480 8.732800 12.401809 6.498259 7.843930 27 C 4.972887 8.058305 11.025086 4.852179 6.793303 28 C 6.073749 10.007910 13.503533 7.428447 8.888791 29 C 6.290310 9.423212 12.245558 6.034652 7.973762 30 C 6.755955 10.316582 13.431546 7.228137 8.945366 31 C 8.189651 11.715507 14.696644 8.467245 10.207277 32 H 2.789401 2.388167 6.068939 3.304412 4.041780 33 H 3.266421 3.868706 7.410779 2.536664 2.078904 34 H 3.217475 2.282724 6.429201 3.350221 2.061178 35 H 4.400464 4.968940 6.901804 2.509197 5.191927 36 H 4.818617 3.952694 5.428858 3.121372 5.134178 37 H 3.891814 4.676002 7.063250 3.836998 5.915729 38 H 5.159589 4.537280 6.319982 0.973348 2.547328 39 H 6.418935 4.489454 4.494670 2.348243 3.909389 40 H 6.954117 2.580209 2.608369 5.832392 4.986636 41 H 8.326050 5.190393 2.590282 4.773604 5.423582 42 H 5.677793 2.970131 5.834086 4.872685 2.128585 43 H 2.451421 6.819082 11.090085 6.079141 6.630856 44 H 7.964976 5.998308 6.591658 4.683083 3.127525 45 H 4.424147 8.706198 12.639474 6.988178 8.073484 46 H 4.904784 7.434306 10.098650 3.923787 6.121265 47 H 6.774656 10.869796 14.500045 8.468464 9.801798 48 H 7.116453 9.900793 12.364545 6.202467 8.289207 6 7 8 9 10 6 N 0.000000 7 N 5.225443 0.000000 8 N 7.050271 2.253771 0.000000 9 N 7.614865 10.960928 13.052524 0.000000 10 C 3.212911 2.969899 4.411973 10.375059 0.000000 11 C 2.488290 4.469061 5.834434 10.046982 1.555570 12 C 3.591467 2.427744 3.601604 10.460657 1.547727 13 C 4.647703 3.294057 4.151069 11.797962 1.531821 14 C 2.992493 5.403142 6.895996 10.063028 2.546810 15 C 1.296341 4.946029 6.476626 8.869424 2.534463 16 C 5.514795 4.082696 4.243458 12.911782 2.561604 17 C 5.450039 3.618983 4.525414 12.160087 2.551318 18 C 1.380655 6.098953 7.853620 6.862625 4.405113 19 C 6.840179 4.972816 4.702783 14.201579 3.854647 20 C 6.787299 4.587848 4.959870 13.510345 3.842455 21 C 6.101937 2.198886 1.322851 12.519050 3.526184 22 C 2.315797 6.493495 7.948839 7.761806 4.760201 23 C 7.360924 5.157949 5.022135 14.445953 4.320771 24 C 2.460633 6.875665 8.792452 5.387740 5.527071 25 C 6.532805 1.321996 1.355529 12.113513 4.072704 26 C 3.739851 8.073622 9.903246 4.831538 6.815553 27 C 2.842073 6.699890 8.797598 4.832293 5.589368 28 C 4.878060 8.966223 10.884503 3.509093 7.921503 29 C 4.226367 7.747384 9.885672 3.508812 6.890436 30 C 5.071045 8.819383 10.875562 2.595989 7.952723 31 C 6.474993 9.979017 12.060957 1.158047 9.282914 32 H 3.328710 4.933697 5.913545 10.941318 2.140811 33 H 3.035572 2.721110 4.204849 9.490074 2.159684 34 H 3.997294 3.302533 3.914455 11.068217 2.200611 35 H 2.751939 5.337231 7.093676 9.272353 2.809934 36 H 4.032507 5.492109 6.787152 11.025431 2.769147 37 H 3.215167 6.409172 7.848746 10.085245 3.494352 38 H 3.798434 2.055019 4.152601 9.742295 1.936750 39 H 5.212521 3.575994 4.907059 11.446036 2.725052 40 H 7.583231 5.776669 5.184908 15.052255 4.715167 41 H 7.523277 5.202279 5.604335 13.909073 4.717950 42 H 6.401581 3.226319 2.155171 13.074868 3.916616 43 H 3.358696 7.324095 8.676478 7.724952 5.770662 44 H 7.265927 2.101911 2.150991 12.362663 4.910843 45 H 4.092487 8.464464 10.136203 5.635981 7.100402 46 H 2.469775 5.934711 8.094319 5.651522 4.806283 47 H 5.842815 9.923110 11.779254 3.488884 8.902570 48 H 4.861659 7.895933 10.097107 3.487790 7.224958 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521242 2.530145 0.000000 14 C 1.530758 3.902238 3.059858 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393638 3.840829 4.494069 17 C 3.548584 3.660854 1.395490 3.583342 4.888745 18 C 3.670975 4.425065 5.880444 4.269866 2.216359 19 C 4.441304 4.372699 2.449608 4.854230 5.829411 20 C 4.723093 4.816311 2.436797 4.643013 6.144927 21 C 4.797913 2.527942 3.431171 6.002952 5.393955 22 C 3.914108 4.506140 6.162237 4.777044 2.434727 23 C 5.056844 5.074203 2.788950 5.161946 6.512712 24 C 4.940059 5.572671 7.019700 5.312333 3.585327 25 C 5.598240 3.473855 4.010414 6.515955 6.180188 26 C 6.159286 6.718091 8.317135 6.569287 4.720259 27 C 5.225252 5.824693 7.024814 5.364685 4.127751 28 C 7.354406 7.857658 9.422499 7.643527 5.971438 29 C 6.588633 7.106421 8.299052 6.631714 5.513395 30 C 7.537523 8.025873 9.413650 7.669402 6.301427 31 C 8.921442 9.363846 10.722234 8.981406 7.721564 32 H 1.095001 2.806553 2.643469 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189736 2.642441 34 H 2.721662 1.089878 2.897598 4.203660 3.033421 35 H 2.160560 4.172269 3.510021 1.090488 2.737889 36 H 2.170087 4.239846 2.691068 1.092347 3.443576 37 H 2.162241 4.697344 4.010157 1.092017 2.722418 38 H 3.227527 2.449989 2.685903 3.766345 3.750259 39 H 3.735098 3.917193 2.133568 3.577489 4.908414 40 H 5.159418 5.044436 3.426072 5.645905 6.479878 41 H 5.604071 5.735674 3.423559 5.339421 6.999088 42 H 4.942016 2.860816 3.752151 6.229891 5.528749 43 H 4.948869 5.363850 7.158921 5.825761 3.494292 44 H 6.457708 4.456949 4.797633 7.243133 7.037789 45 H 6.334158 6.888201 8.583659 6.863355 4.839141 46 H 4.580911 5.215630 6.173640 4.623114 3.728001 47 H 8.291589 8.765692 10.410321 8.612294 6.866424 48 H 7.060385 7.543560 8.550328 6.972334 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634369 6.767527 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402153 4.185303 6.870002 4.129255 4.805090 22 C 6.652200 7.247102 1.368375 8.007815 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910929 7.745816 1.475049 9.258183 9.116979 25 C 4.534308 4.153492 7.384594 5.130847 4.785859 26 C 9.125839 9.106623 2.508050 10.487316 10.473695 27 C 8.099324 7.516242 2.484396 9.395454 8.888561 28 C 10.321834 10.101034 3.778909 11.674719 11.479466 29 C 9.422820 8.687781 3.763815 10.700593 10.047396 30 C 10.454179 9.913481 4.266661 11.770946 11.286172 31 C 11.808179 11.139189 5.704587 13.109495 12.500505 32 H 2.765965 3.846646 4.315004 3.985916 4.811551 33 H 4.123121 4.471002 3.659864 5.449166 5.722603 34 H 2.942021 4.210127 4.680895 4.229880 5.209935 35 H 4.551443 3.774422 4.071499 5.567594 4.933459 36 H 3.381182 2.958785 5.335359 4.156246 3.803225 37 H 4.574383 4.589646 4.290028 5.532064 5.540534 38 H 3.962677 2.851452 4.917959 5.012590 4.165489 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656492 1.082680 3.413395 41 H 3.839217 2.167389 8.869625 3.400558 1.083203 42 H 3.335583 4.693709 7.095121 3.997590 5.204955 43 H 7.567755 8.282183 2.213693 8.914864 9.544957 44 H 5.408554 4.672785 8.125210 5.877504 5.188413 45 H 9.249268 9.498275 2.735438 10.614106 10.840235 46 H 7.330649 6.551156 2.673434 8.581851 7.912474 47 H 11.257854 11.134437 4.655182 12.619682 12.511559 48 H 9.762010 8.771667 4.633879 10.984094 10.096360 21 22 23 24 25 21 C 0.000000 22 C 6.837815 0.000000 23 C 4.756566 8.826139 0.000000 24 C 7.934582 2.536669 9.768391 0.000000 25 C 2.091530 7.702341 5.217799 8.162988 0.000000 26 C 9.018430 3.022558 11.072189 1.401369 9.328434 27 C 8.100306 3.766763 9.714151 1.400860 7.980625 28 C 10.094760 4.404358 12.174970 2.421965 10.202604 29 C 9.281121 4.948091 10.948986 2.422034 8.982070 30 C 10.212532 5.203010 12.118538 2.791751 10.044398 31 C 11.474884 6.616758 13.395562 4.229693 11.163363 32 H 4.769748 4.230482 4.838646 5.697221 5.924838 33 H 3.245721 3.817292 6.102045 4.692566 3.888683 34 H 2.642745 4.444870 5.188095 5.972095 4.134696 35 H 6.321338 4.870029 5.694099 4.863487 6.510870 36 H 5.984518 5.798457 4.302499 6.375352 6.461746 37 H 6.875138 4.677800 5.930640 5.330803 7.535791 38 H 3.770869 5.622296 5.056984 5.623121 3.251003 39 H 4.680514 7.217180 3.372257 7.354250 4.238043 40 H 4.581416 8.524509 2.163060 9.986855 5.829509 41 H 5.641868 9.388824 2.141541 9.781189 5.300086 42 H 1.081185 6.861988 4.882267 8.273783 3.152447 43 H 7.557580 1.079923 9.796760 2.941683 8.488385 44 H 3.135873 8.551690 5.751250 8.775048 1.080506 45 H 9.163015 2.726934 11.317274 2.161999 9.694929 46 H 7.454937 4.031106 8.803344 2.146696 7.218879 47 H 10.969216 5.068157 13.169614 3.406309 11.139377 48 H 9.610295 5.890340 11.100754 3.406712 9.086244 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805504 6.152555 8.075684 7.531572 8.391764 33 H 5.792745 4.971683 6.892186 6.216003 7.073064 34 H 7.002963 6.439695 8.235347 7.760974 8.568243 35 H 6.183862 4.662481 7.124303 5.845833 6.978317 36 H 7.651077 6.349440 8.708733 7.584980 8.678822 37 H 6.461429 5.534635 7.555060 6.775372 7.690702 38 H 6.962037 5.267255 7.824833 6.357215 7.560748 39 H 8.745054 6.945559 9.631536 8.025168 9.310942 40 H 11.157776 10.230837 12.393545 11.562811 12.578048 41 H 11.162446 9.422360 12.094514 10.502153 11.793641 42 H 9.287870 8.600865 10.443816 9.836368 10.691898 43 H 2.916093 4.304246 4.246767 5.302418 5.276889 44 H 9.947210 8.448692 10.720567 9.341187 10.442429 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398695 3.329165 0.000000 34 H 9.946937 2.562136 1.782539 0.000000 35 H 8.226899 3.061649 4.269612 4.699687 0.000000 36 H 9.963393 2.502390 4.747986 4.521842 1.777480 37 H 9.003303 2.488096 4.909168 4.831487 1.774752 38 H 8.741226 4.038719 2.568015 3.507108 3.450682 39 H 10.467934 4.301057 4.513787 4.670734 3.444603 40 H 13.943089 4.520721 6.127513 4.696264 6.453726 41 H 12.943856 5.785751 6.577201 6.217364 5.484660 42 H 12.000947 4.678421 3.636453 2.534655 6.707182 43 H 6.618953 5.166569 4.632188 5.206710 5.932627 44 H 11.473285 6.864979 4.778307 5.186492 7.124821 45 H 4.587350 6.825795 5.997217 7.006975 6.639282 46 H 4.600700 5.592630 4.468114 5.939820 3.822105 47 H 2.674357 8.951047 7.786881 9.075416 8.139023 48 H 2.673183 8.068004 6.701669 8.300857 6.074220 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963816 4.801232 0.000000 39 H 3.095562 4.632678 2.389882 0.000000 40 H 4.975483 6.200918 5.988352 4.955792 0.000000 41 H 4.460476 6.230136 4.724755 2.501792 4.297665 42 H 6.205221 6.991480 4.582168 5.346242 4.212525 43 H 6.842708 5.654934 6.600624 8.272139 9.365423 44 H 7.148527 8.296894 3.768049 4.598906 6.604819 45 H 7.950808 6.661145 7.482101 9.248867 11.196752 46 H 5.533368 4.945333 4.345970 5.923672 9.468860 47 H 9.689008 8.460576 8.859097 10.691140 13.301391 48 H 7.840473 7.199109 6.449722 8.003792 11.902863 41 42 43 44 45 41 H 0.000000 42 H 6.127890 0.000000 43 H 10.431205 7.513236 0.000000 44 H 5.502921 4.168881 9.341045 0.000000 45 H 11.600603 9.310704 2.267062 10.393010 0.000000 46 H 8.400483 8.022833 4.774070 7.655329 4.295411 47 H 13.147647 11.271485 4.702735 11.667839 2.461253 48 H 10.446533 10.256041 6.322293 9.330861 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617384 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6606168282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1314 390. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000724 -0.000003169 -0.000002018 2 9 0.000000498 -0.000002429 -0.000000135 3 9 -0.000000282 0.000001305 0.000000639 4 8 -0.000000310 0.000001394 0.000000661 5 7 -0.000000066 -0.000001203 0.000003162 6 7 0.000000205 -0.000000207 -0.000001541 7 7 -0.000000190 0.000000158 0.000003908 8 7 0.000000086 -0.000001174 0.000005368 9 7 -0.000000361 0.000002827 -0.000001169 10 6 0.000000033 0.000000005 0.000000287 11 6 0.000000172 -0.000000405 -0.000001515 12 6 0.000000208 -0.000001371 0.000001430 13 6 -0.000000113 0.000000379 0.000000401 14 6 -0.000000032 0.000000983 -0.000002749 15 6 0.000000248 -0.000001124 -0.000001641 16 6 0.000000151 -0.000000860 0.000000198 17 6 -0.000000501 0.000001923 0.000000566 18 6 0.000000378 -0.000001099 -0.000001654 19 6 0.000000080 -0.000000606 0.000000198 20 6 -0.000000495 0.000002264 0.000000792 21 6 0.000000146 -0.000001995 0.000003830 22 6 0.000000705 -0.000002783 -0.000002001 23 6 -0.000000219 0.000000947 0.000000532 24 6 0.000000056 -0.000000325 -0.000001613 25 6 -0.000000542 0.000000103 0.000005291 26 6 0.000000428 -0.000001170 -0.000001988 27 6 -0.000000156 0.000001364 -0.000001098 28 6 0.000000258 -0.000000280 -0.000002147 29 6 -0.000000140 0.000002130 -0.000000765 30 6 0.000000031 0.000001362 -0.000001445 31 6 -0.000000923 0.000001873 -0.000000938 32 1 0.000000403 -0.000001419 -0.000001930 33 1 0.000000211 -0.000001453 0.000001595 34 1 0.000000461 -0.000002599 0.000001017 35 1 -0.000000247 0.000002017 -0.000002406 36 1 -0.000000124 0.000001469 -0.000002690 37 1 0.000000120 0.000000668 -0.000004020 38 1 -0.000000446 0.000001564 0.000001887 39 1 -0.000000624 0.000002911 0.000000839 40 1 0.000000329 -0.000001593 0.000000072 41 1 -0.000000768 0.000003480 0.000001007 42 1 0.000000438 -0.000003117 0.000003437 43 1 0.000000899 -0.000003714 -0.000002052 44 1 -0.000000566 0.000001027 0.000006217 45 1 0.000000625 -0.000002420 -0.000002422 46 1 -0.000000377 0.000001988 -0.000000731 47 1 0.000000286 -0.000001027 -0.000002203 48 1 -0.000000697 0.000003401 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 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 0.000000507 RMS 0.000000066 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -6.59D-11 DEPred=-6.43D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-8.87541261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58682 0.41318 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.006844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550558 2.613071 2 9 0 -3.555508 -0.924489 1.740375 3 9 0 -6.938735 -0.986779 -1.491334 4 8 0 -0.783483 0.306934 -1.221745 5 7 0 -2.203944 2.004668 0.784550 6 7 0 1.569243 -1.036890 0.238653 7 7 0 -1.994795 2.742635 -0.325232 8 7 0 -3.829915 3.466270 0.764800 9 7 0 8.696933 0.780174 -1.731240 10 6 0 -1.506684 -0.179442 -0.116630 11 6 0 -0.867546 -1.537788 0.291042 12 6 0 -1.387872 0.834098 1.047018 13 6 0 -2.976268 -0.397500 -0.489793 14 6 0 -0.783494 -2.491110 -0.903667 15 6 0 0.498765 -1.349435 0.899632 16 6 0 -3.934638 -0.764444 0.453132 17 6 0 -3.420280 -0.237477 -1.803048 18 6 0 2.669161 -0.932603 1.066611 19 6 0 -5.270055 -0.968572 0.152856 20 6 0 -4.752033 -0.433281 -2.158134 21 6 0 -3.306796 2.438565 1.412955 22 6 0 2.416284 -1.173648 2.389638 23 6 0 -5.651809 -0.795560 -1.168965 24 6 0 3.973953 -0.574157 0.479412 25 6 0 -2.993645 3.608028 -0.292562 26 6 0 5.158131 -0.666412 1.223083 27 6 0 4.034351 -0.132021 -0.848473 28 6 0 6.375400 -0.316939 0.660529 29 6 0 5.247171 0.218462 -1.422408 30 6 0 6.421055 0.127673 -0.666450 31 6 0 7.681723 0.489092 -1.256168 32 1 0 -1.519435 -1.969350 1.057738 33 1 0 -0.343563 1.144354 1.131948 34 1 0 -1.718982 0.407371 1.993646 35 1 0 -0.125215 -2.073263 -1.666056 36 1 0 -1.773568 -2.651021 -1.336568 37 1 0 -0.383518 -3.455331 -0.583046 38 1 0 -1.026600 1.241773 -1.341647 39 1 0 -2.695068 0.039476 -2.559114 40 1 0 -5.980301 -1.249141 0.920338 41 1 0 -5.093596 -0.310072 -3.178666 42 1 0 -3.674868 1.985503 2.323021 43 1 0 3.095589 -1.143307 3.228601 44 1 0 -3.115189 4.364804 -1.054145 45 1 0 5.135391 -1.024935 2.246358 46 1 0 3.117501 -0.064809 -1.421998 47 1 0 7.289599 -0.391531 1.238411 48 1 0 5.290842 0.562798 -2.449550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531224 4.239656 6.295514 0.000000 5 N 4.975510 3.364563 6.045382 2.987512 0.000000 6 N 2.561245 5.341431 8.682226 3.077978 4.877091 7 N 5.885790 4.488915 6.301656 2.864201 1.349057 8 N 7.045056 4.506197 5.880863 4.817521 2.186425 9 N 9.345235 12.848358 15.737019 9.505884 11.254230 10 C 3.802581 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351362 2.387172 3.818180 12 C 3.569802 2.876112 6.369529 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826808 14 C 3.953229 4.138759 6.363596 2.816066 5.007971 15 C 1.744557 4.162279 7.820783 2.981269 4.309047 16 C 5.225259 1.351425 3.585384 3.725969 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261033 9.942720 4.323630 5.696865 19 C 6.536646 2.337056 2.342687 4.862691 4.317433 20 C 7.373750 4.107473 2.352159 4.144168 4.593010 21 C 5.820242 3.388096 5.775713 4.225234 1.341433 22 C 1.715280 6.012148 10.129819 5.047051 5.833052 23 C 7.480530 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642352 11.096885 5.128689 6.701482 25 C 7.009129 4.999223 6.173576 4.079879 2.086759 26 C 4.698481 8.732795 12.401809 6.498259 7.843923 27 C 4.972886 8.058294 11.025084 4.852168 6.793270 28 C 6.073749 10.007904 13.503533 7.428445 8.888779 29 C 6.290309 9.423200 12.245557 6.034641 7.973726 30 C 6.755955 10.316573 13.431546 7.228130 8.945341 31 C 8.189650 11.715497 14.696642 8.467236 10.207248 32 H 2.789400 2.388163 6.068939 3.304412 4.041782 33 H 3.266424 3.868706 7.410778 2.536666 2.078904 34 H 3.217479 2.282723 6.429196 3.350221 2.061178 35 H 4.400461 4.968940 6.901813 2.509196 5.191926 36 H 4.818616 3.952696 5.428867 3.121370 5.134179 37 H 3.891810 4.676000 7.063257 3.836997 5.915729 38 H 5.159593 4.537283 6.319983 0.973348 2.547324 39 H 6.418938 4.489454 4.494670 2.348243 3.909382 40 H 6.954114 2.580209 2.608369 5.832392 4.986640 41 H 8.326052 5.190393 2.590282 4.773605 5.423577 42 H 5.677798 2.970148 5.834089 4.872685 2.128585 43 H 2.451422 6.819075 11.090083 6.079143 6.630850 44 H 7.964979 5.998321 6.591668 4.683081 3.127525 45 H 4.424148 8.706195 12.639474 6.988182 8.073488 46 H 4.904783 7.434292 10.098649 3.923770 6.121222 47 H 6.774657 10.869791 14.500045 8.468463 9.801791 48 H 7.116451 9.900779 12.364543 6.202452 8.289163 6 7 8 9 10 6 N 0.000000 7 N 5.225433 0.000000 8 N 7.050262 2.253771 0.000000 9 N 7.614865 10.960892 13.052480 0.000000 10 C 3.212908 2.969899 4.411976 10.375049 0.000000 11 C 2.488290 4.469060 5.834438 10.046981 1.555570 12 C 3.591459 2.427744 3.601604 10.460636 1.547726 13 C 4.647702 3.294058 4.151077 11.797955 1.531821 14 C 2.992495 5.403140 6.896002 10.063035 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534463 16 C 5.514793 4.082701 4.243471 12.911774 2.561604 17 C 5.450041 3.618981 4.525416 12.160083 2.551318 18 C 1.380655 6.098941 7.853608 6.862624 4.405110 19 C 6.840177 4.972821 4.702797 14.201573 3.854647 20 C 6.787302 4.587846 4.959874 13.510344 3.842455 21 C 6.101928 2.198886 1.322852 12.519015 3.526187 22 C 2.315797 6.493490 7.948832 7.761805 4.760200 23 C 7.360925 5.157951 5.022145 14.445950 4.320771 24 C 2.460633 6.875646 8.792431 5.387739 5.527065 25 C 6.532794 1.321996 1.355529 12.113470 4.072706 26 C 3.739849 8.073613 9.903235 4.831537 6.815551 27 C 2.842074 6.699853 8.797558 4.832293 5.589357 28 C 4.878059 8.966208 10.884485 3.509093 7.921499 29 C 4.226368 7.747343 9.885628 3.508811 6.890424 30 C 5.071045 8.819353 10.875527 2.595988 7.952715 31 C 6.474993 9.978983 12.060917 1.158047 9.282905 32 H 3.328711 4.933698 5.913552 10.941319 2.140812 33 H 3.035561 2.721110 4.204847 9.490049 2.159684 34 H 3.997289 3.302533 3.914455 11.068199 2.200610 35 H 2.751940 5.337228 7.093679 9.272360 2.809935 36 H 4.032509 5.492109 6.787161 11.025437 2.769147 37 H 3.215171 6.409170 7.848752 10.085259 3.494352 38 H 3.798429 2.055015 4.152599 9.742277 1.936750 39 H 5.212525 3.575987 4.907057 11.446034 2.725052 40 H 7.583229 5.776675 5.184925 15.052248 4.715167 41 H 7.523281 5.202276 5.604335 13.909074 4.717950 42 H 6.401574 3.226319 2.155170 13.074835 3.916619 43 H 3.358696 7.324089 8.676469 7.724950 5.770661 44 H 7.265916 2.101911 2.150991 12.362615 4.910845 45 H 4.092484 8.464467 10.136204 5.635982 7.100404 46 H 2.469778 5.934661 8.094269 5.651521 4.806268 47 H 5.842814 9.923101 11.779241 3.488884 8.902568 48 H 4.861660 7.895880 10.097050 3.487789 7.224943 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840832 4.494068 17 C 3.548587 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425057 5.880442 4.269867 2.216359 19 C 4.441304 4.372698 2.449608 4.854235 5.829410 20 C 4.723096 4.816309 2.436797 4.643021 6.144929 21 C 4.797917 2.527943 3.431175 6.002957 5.393954 22 C 3.914108 4.506137 6.162236 4.777044 2.434727 23 C 5.056845 5.074202 2.788950 5.161953 6.512713 24 C 4.940059 5.572658 7.019697 5.312337 3.585327 25 C 5.598241 3.473855 4.010419 6.515958 6.180186 26 C 6.159285 6.718086 8.317134 6.569285 4.720258 27 C 5.225253 5.824669 7.024807 5.364697 4.127752 28 C 7.354405 7.857649 9.422497 7.643527 5.971437 29 C 6.588634 7.106396 8.299044 6.631726 5.513395 30 C 7.537523 8.025855 9.413644 7.669408 6.301427 31 C 8.921441 9.363827 10.722228 8.981413 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721662 1.089878 2.897595 4.203660 3.033420 35 H 2.160560 4.172268 3.510025 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722417 38 H 3.227527 2.449988 2.685904 3.766344 3.750258 39 H 3.735101 3.917190 2.133568 3.577497 4.908418 40 H 5.159417 5.044436 3.426072 5.645909 6.479875 41 H 5.604074 5.735671 3.423559 5.339430 6.999092 42 H 4.942021 2.860816 3.752155 6.229898 5.528749 43 H 4.948869 5.363847 7.158920 5.825761 3.494292 44 H 6.457710 4.456950 4.797639 7.243135 7.037787 45 H 6.334156 6.888205 8.583659 6.863346 4.839139 46 H 4.580914 5.215597 6.173630 4.623133 3.728003 47 H 8.291588 8.765688 10.410320 8.612291 6.866423 48 H 7.060387 7.543528 8.550318 6.972351 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767528 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402163 4.185303 6.869992 4.129264 4.805090 22 C 6.652196 7.247104 1.368375 8.007812 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745816 1.475049 9.258179 9.116980 25 C 4.534318 4.153492 7.384582 5.130858 4.785861 26 C 9.125836 9.106624 2.508050 10.487314 10.473697 27 C 8.099316 7.516240 2.484395 9.395448 8.888560 28 C 10.321830 10.101034 3.778909 11.674716 11.479467 29 C 9.422812 8.687778 3.763815 10.700586 10.047395 30 C 10.454172 9.913479 4.266661 11.770942 11.286172 31 C 11.808172 11.139186 5.704586 13.109489 12.500504 32 H 2.765963 3.846647 4.315004 3.985915 4.811552 33 H 4.123121 4.471001 3.659853 5.449165 5.722603 34 H 2.942017 4.210123 4.680889 4.229875 5.209930 35 H 4.551446 3.774431 4.071500 5.567599 4.933469 36 H 3.381186 2.958793 5.335360 4.156253 3.803234 37 H 4.574384 4.589653 4.290032 5.532067 5.540543 38 H 3.962679 2.851452 4.917954 5.012591 4.165489 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413395 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335592 4.693709 7.095112 3.997599 5.204955 43 H 7.567751 8.282184 2.213693 8.914860 9.544958 44 H 5.408565 4.672787 8.125197 5.877517 5.188417 45 H 9.249267 9.498278 2.735437 10.614105 10.840237 46 H 7.330639 6.551152 2.673434 8.581843 7.912472 47 H 11.257852 11.134438 4.655182 12.619679 12.511561 48 H 9.761999 8.771663 4.633878 10.984087 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837809 0.000000 23 C 4.756570 8.826138 0.000000 24 C 7.934564 2.536669 9.768390 0.000000 25 C 2.091530 7.702334 5.217806 8.162967 0.000000 26 C 9.018421 3.022560 11.072189 1.401369 9.328423 27 C 8.100272 3.766761 9.714148 1.400860 7.980584 28 C 10.094745 4.404358 12.174969 2.421965 10.202586 29 C 9.281083 4.948089 10.948983 2.422033 8.982024 30 C 10.212504 5.203009 12.118536 2.791751 10.044364 31 C 11.474852 6.616756 13.395559 4.229692 11.163323 32 H 4.769754 4.230482 4.838646 5.697222 5.924842 33 H 3.245720 3.817286 6.102044 4.692550 3.888683 34 H 2.642745 4.444868 5.188090 5.972086 4.134696 35 H 6.321341 4.870028 5.694107 4.863489 6.510871 36 H 5.984526 5.798457 4.302508 6.375355 6.461751 37 H 6.875143 4.677801 5.930647 5.330810 7.535794 38 H 3.770867 5.622295 5.056985 5.623112 3.251001 39 H 4.680510 7.217183 3.372257 7.354252 4.238039 40 H 4.581427 8.524504 2.163060 9.986851 5.829522 41 H 5.641865 9.388826 2.141541 9.781191 5.300085 42 H 1.081185 6.861983 4.882271 8.273767 3.152447 43 H 7.557573 1.079923 9.796758 2.941683 8.488377 44 H 3.135873 8.551683 5.751259 8.775025 1.080506 45 H 9.163018 2.726937 11.317275 2.161998 9.694931 46 H 7.454893 4.031103 8.803340 2.146696 7.218826 47 H 10.969206 5.068158 13.169613 3.406309 11.139365 48 H 9.610246 5.890338 11.100750 3.406711 9.086185 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455182 1.437942 32 H 6.805503 6.152557 8.075684 7.531574 8.391764 33 H 5.792738 4.971652 6.892175 6.215973 7.073043 34 H 7.002961 6.439676 8.235342 7.760954 8.568229 35 H 6.183858 4.662494 7.124302 5.845845 6.978322 36 H 7.651075 6.349450 8.708733 7.584990 8.678827 37 H 6.461428 5.534655 7.555062 6.775392 7.690714 38 H 6.962034 5.267234 7.824827 6.357193 7.560733 39 H 8.745057 6.945558 9.631538 8.025166 9.310942 40 H 11.157773 10.230830 12.393541 11.562804 12.578042 41 H 11.162449 9.422362 12.094517 10.502154 11.793643 42 H 9.287863 8.600833 10.443803 9.836333 10.691872 43 H 2.916095 4.304243 4.246768 5.302415 5.276887 44 H 9.947197 8.448648 10.720546 9.341137 10.442391 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398672 3.329165 0.000000 34 H 9.946921 2.562137 1.782539 0.000000 35 H 8.226905 3.061649 4.269609 4.699686 0.000000 36 H 9.963399 2.502391 4.747985 4.521843 1.777480 37 H 9.003315 2.488095 4.909165 4.831488 1.774752 38 H 8.741209 4.038719 2.568016 3.507107 3.450681 39 H 10.467933 4.301059 4.513787 4.670729 3.444613 40 H 13.943082 4.520719 6.127513 4.696260 6.453730 41 H 12.943857 5.785753 6.577200 6.217358 5.484672 42 H 12.000917 4.678429 3.636452 2.534655 6.707186 43 H 6.618951 5.166569 4.632182 5.206708 5.932626 44 H 11.473241 6.864983 4.778306 5.186492 7.124821 45 H 4.587350 6.825792 5.997221 7.006981 6.639273 46 H 4.600700 5.592632 4.468073 5.939793 3.822127 47 H 2.674357 8.951046 7.786876 9.075415 8.139018 48 H 2.673182 8.068006 6.701631 8.300831 6.074238 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801231 0.000000 39 H 3.095569 4.632686 2.389880 0.000000 40 H 4.975489 6.200921 5.988354 4.955792 0.000000 41 H 4.460487 6.230146 4.724755 2.501792 4.297665 42 H 6.205230 6.991487 4.582166 5.346239 4.212536 43 H 6.842708 5.654935 6.600623 8.272141 9.365418 44 H 7.148532 8.296896 3.768047 4.598902 6.604834 45 H 7.950800 6.661134 7.482104 9.248871 11.196749 46 H 5.533384 4.945363 4.345939 5.923669 9.468852 47 H 9.689005 8.460573 8.859094 10.691142 13.301387 48 H 7.840489 7.199137 6.449693 8.003789 11.902854 41 42 43 44 45 41 H 0.000000 42 H 6.127888 0.000000 43 H 10.431207 7.513229 0.000000 44 H 5.502922 4.168881 9.341037 0.000000 45 H 11.600606 9.310707 2.267069 10.393011 0.000000 46 H 8.400484 8.022793 4.774066 7.655273 4.295411 47 H 13.147650 11.271477 4.702738 11.667825 2.461254 48 H 10.446534 10.255998 6.322288 9.330796 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609209326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1111. 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 3.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2310 1082. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003096 -0.000001963 2 9 0.000000504 -0.000002405 -0.000000127 3 9 -0.000000276 0.000001263 0.000000634 4 8 -0.000000361 0.000001377 0.000000687 5 7 0.000000193 -0.000001011 0.000003057 6 7 0.000000090 -0.000000131 -0.000001528 7 7 -0.000000420 0.000000321 0.000004014 8 7 -0.000000209 -0.000001241 0.000005284 9 7 -0.000000519 0.000002729 -0.000001091 10 6 0.000000019 -0.000000042 0.000000225 11 6 0.000000200 -0.000000486 -0.000001593 12 6 0.000000182 -0.000001443 0.000001558 13 6 0.000000001 0.000000317 0.000000318 14 6 -0.000000065 0.000001055 -0.000002745 15 6 0.000000366 -0.000001083 -0.000001666 16 6 0.000000113 -0.000000937 0.000000149 17 6 -0.000000426 0.000001925 0.000000673 18 6 0.000000321 -0.000001098 -0.000001794 19 6 0.000000124 -0.000000600 0.000000245 20 6 -0.000000530 0.000002250 0.000000775 21 6 0.000000120 -0.000002076 0.000003986 22 6 0.000000701 -0.000002815 -0.000001900 23 6 -0.000000256 0.000001036 0.000000528 24 6 0.000000200 -0.000000309 -0.000001562 25 6 -0.000000103 0.000000044 0.000005177 26 6 0.000000292 -0.000001113 -0.000001996 27 6 -0.000000226 0.000001282 -0.000001029 28 6 0.000000159 -0.000000369 -0.000001753 29 6 -0.000000467 0.000002109 -0.000001006 30 6 -0.000000192 0.000001265 -0.000001335 31 6 -0.000000200 0.000002163 -0.000001278 32 1 0.000000408 -0.000001416 -0.000001936 33 1 0.000000168 -0.000001414 0.000001581 34 1 0.000000470 -0.000002582 0.000001057 35 1 -0.000000269 0.000002002 -0.000002395 36 1 -0.000000152 0.000001482 -0.000002707 37 1 0.000000108 0.000000657 -0.000004024 38 1 -0.000000424 0.000001541 0.000001869 39 1 -0.000000645 0.000002894 0.000000817 40 1 0.000000317 -0.000001599 0.000000061 41 1 -0.000000765 0.000003483 0.000000992 42 1 0.000000418 -0.000003160 0.000003479 43 1 0.000000890 -0.000003771 -0.000002046 44 1 -0.000000621 0.000001050 0.000006212 45 1 0.000000642 -0.000002365 -0.000002426 46 1 -0.000000337 0.000001935 -0.000000757 47 1 0.000000353 -0.000000974 -0.000002172 48 1 -0.000000645 0.000003355 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000035 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= 6.82D-12 DEPred=-2.01D-11 R=-3.40D-01 Trust test=-3.40D-01 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.34709551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62811 0.37189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 -0.00000 0.00000 -0.00000 2.61872 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 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 -0.00000 0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 -0.00000 0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 0.00000 1.92839 A15 1.94104 0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 -0.00000 0.00000 0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 -0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 -0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 -0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 -0.00000 0.00000 0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 0.00000 -0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 0.00000 0.00000 -0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 0.00000 -0.00000 2.00345 A46 2.07640 0.00000 -0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 -0.00000 0.00000 -0.00000 0.00000 2.20331 A48 2.04214 0.00000 -0.00000 0.00000 0.00000 2.04214 A49 2.11465 0.00000 0.00000 -0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 0.00000 -0.00000 2.12639 A51 2.06687 0.00000 -0.00000 0.00000 -0.00000 2.06687 A52 2.12465 -0.00000 -0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 0.00000 -0.00000 0.00000 0.00000 2.13964 A56 2.21848 0.00000 0.00000 -0.00000 0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10964 -0.00000 -0.00000 0.00000 -0.00000 2.10963 A59 2.25226 0.00000 0.00000 -0.00000 0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 -0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 0.00000 -0.00000 0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 -0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 -0.00000 0.00000 2.09990 A71 2.07696 -0.00000 -0.00000 0.00000 -0.00000 2.07696 A72 2.10572 0.00000 0.00000 -0.00000 0.00000 2.10572 A73 2.07696 -0.00000 -0.00000 0.00000 -0.00000 2.07696 A74 2.10050 -0.00000 -0.00000 0.00000 -0.00000 2.10050 A75 2.08683 -0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 0.00000 -0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 0.00000 -0.00000 0.00000 0.00000 2.09384 A78 2.08717 -0.00000 -0.00000 0.00000 0.00000 2.08717 A79 2.10316 0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 0.00000 -0.00000 0.00000 0.00000 2.09285 A81 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09169 0.00000 0.00000 -0.00000 0.00000 2.09169 A84 3.14173 -0.00000 -0.00000 0.00000 -0.00000 3.14173 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 -3.13837 0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D3 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90018 0.00000 -0.00000 0.00000 0.00000 -2.90018 D6 -0.82132 -0.00000 -0.00000 0.00000 0.00000 -0.82132 D7 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D43 1.25786 0.00000 0.00000 -0.00000 -0.00000 1.25786 D44 -0.85342 0.00000 0.00000 -0.00000 -0.00000 -0.85342 D45 -0.83210 0.00000 0.00000 -0.00000 -0.00000 -0.83210 D46 -2.91253 -0.00000 0.00000 -0.00000 -0.00000 -2.91253 D47 1.25938 -0.00000 0.00000 -0.00000 -0.00000 1.25938 D48 -3.04268 -0.00000 0.00000 -0.00000 0.00000 -3.04268 D49 0.10015 -0.00000 0.00000 -0.00000 -0.00000 0.10015 D50 1.18218 -0.00000 0.00000 -0.00000 0.00000 1.18218 D51 -1.95817 -0.00000 0.00000 -0.00000 -0.00000 -1.95817 D52 -0.93663 0.00000 0.00000 -0.00000 0.00000 -0.93663 D53 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20620 D54 1.10610 -0.00000 -0.00000 0.00000 0.00000 1.10610 D55 -0.99505 -0.00000 0.00000 0.00000 0.00000 -0.99505 D56 -3.08737 -0.00000 0.00000 0.00000 0.00000 -3.08737 D57 -1.06305 0.00000 -0.00000 0.00000 0.00000 -1.06305 D58 3.11899 0.00000 -0.00000 0.00000 0.00000 3.11899 D59 1.02667 0.00000 -0.00000 0.00000 0.00000 1.02667 D60 -3.12888 -0.00000 -0.00000 0.00000 0.00000 -3.12888 D61 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0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 -0.00000 0.00000 -0.00000 0.00000 -3.13967 D83 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D84 -0.00701 0.00000 -0.00000 0.00000 0.00000 -0.00701 D85 0.00517 0.00000 -0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 -0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D89 -2.95709 -0.00000 -0.00001 0.00000 -0.00001 -2.95710 D90 0.18457 -0.00000 -0.00001 0.00000 -0.00001 0.18456 D91 0.19266 -0.00000 -0.00001 0.00000 -0.00001 0.19265 D92 -2.94887 -0.00000 -0.00001 0.00000 -0.00001 -2.94888 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 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 -0.00000 0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 0.00000 -0.00000 0.02108 D103 0.00805 0.00000 -0.00000 0.00000 -0.00000 0.00805 D104 -3.12058 -0.00000 -0.00000 0.00000 -0.00000 -3.12058 D105 3.13519 0.00000 0.00000 -0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 -0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 -0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 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 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.924930D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550560 2.613071 2 9 0 -3.555509 -0.924489 1.740376 3 9 0 -6.938735 -0.986777 -1.491334 4 8 0 -0.783483 0.306935 -1.221744 5 7 0 -2.203944 2.004668 0.784552 6 7 0 1.569243 -1.036889 0.238653 7 7 0 -1.994793 2.742637 -0.325229 8 7 0 -3.829918 3.466267 0.764798 9 7 0 8.696933 0.780174 -1.731241 10 6 0 -1.506684 -0.179441 -0.116629 11 6 0 -0.867546 -1.537787 0.291042 12 6 0 -1.387872 0.834098 1.047020 13 6 0 -2.976268 -0.397500 -0.489792 14 6 0 -0.783494 -2.491109 -0.903668 15 6 0 0.498765 -1.349435 0.899632 16 6 0 -3.934638 -0.764444 0.453132 17 6 0 -3.420280 -0.237476 -1.803048 18 6 0 2.669161 -0.932603 1.066611 19 6 0 -5.270055 -0.968571 0.152856 20 6 0 -4.752032 -0.433279 -2.158134 21 6 0 -3.306799 2.438562 1.412954 22 6 0 2.416285 -1.173651 2.389638 23 6 0 -5.651808 -0.795558 -1.168965 24 6 0 3.973953 -0.574157 0.479411 25 6 0 -2.993645 3.608028 -0.292561 26 6 0 5.158131 -0.666407 1.223084 27 6 0 4.034351 -0.132027 -0.848475 28 6 0 6.375400 -0.316934 0.660530 29 6 0 5.247172 0.218456 -1.422410 30 6 0 6.421055 0.127672 -0.666451 31 6 0 7.681724 0.489092 -1.256169 32 1 0 -1.519435 -1.969350 1.057738 33 1 0 -0.343563 1.144355 1.131950 34 1 0 -1.718982 0.407371 1.993647 35 1 0 -0.125215 -2.073261 -1.666056 36 1 0 -1.773568 -2.651019 -1.336569 37 1 0 -0.383519 -3.455330 -0.583047 38 1 0 -1.026600 1.241775 -1.341646 39 1 0 -2.695067 0.039477 -2.559113 40 1 0 -5.980301 -1.249140 0.920338 41 1 0 -5.093595 -0.310070 -3.178665 42 1 0 -3.674873 1.985498 2.323017 43 1 0 3.095590 -1.143313 3.228600 44 1 0 -3.115187 4.364805 -1.054144 45 1 0 5.135390 -1.024925 2.246361 46 1 0 3.117502 -0.064819 -1.422001 47 1 0 7.289598 -0.391521 1.238414 48 1 0 5.290844 0.562789 -2.449554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531224 4.239656 6.295513 0.000000 5 N 4.975511 3.364563 6.045382 2.987512 0.000000 6 N 2.561245 5.341431 8.682226 3.077978 4.877091 7 N 5.885790 4.488916 6.301658 2.864203 1.349057 8 N 7.045058 4.506194 5.880856 4.817519 2.186425 9 N 9.345236 12.848359 15.737019 9.505884 11.254231 10 C 3.802581 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351362 2.387172 3.818180 12 C 3.569803 2.876112 6.369529 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826809 14 C 3.953229 4.138760 6.363596 2.816065 5.007971 15 C 1.744557 4.162279 7.820783 2.981268 4.309047 16 C 5.225260 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261034 9.942720 4.323630 5.696865 19 C 6.536647 2.337056 2.342687 4.862691 4.317433 20 C 7.373750 4.107473 2.352159 4.144167 4.593010 21 C 5.820244 3.388093 5.775707 4.225232 1.341433 22 C 1.715280 6.012149 10.129820 5.047051 5.833054 23 C 7.480530 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642353 11.096885 5.128690 6.701482 25 C 7.009130 4.999223 6.173575 4.079879 2.086759 26 C 4.698481 8.732795 12.401809 6.498258 7.843921 27 C 4.972886 8.058295 11.025084 4.852170 6.793274 28 C 6.073749 10.007904 13.503533 7.428444 8.888777 29 C 6.290309 9.423201 12.245557 6.034642 7.973730 30 C 6.755955 10.316573 13.431545 7.228130 8.945341 31 C 8.189650 11.715498 14.696642 8.467237 10.207249 32 H 2.789400 2.388164 6.068940 3.304411 4.041782 33 H 3.266425 3.868707 7.410778 2.536666 2.078904 34 H 3.217481 2.282724 6.429196 3.350222 2.061178 35 H 4.400461 4.968940 6.901813 2.509196 5.191926 36 H 4.818616 3.952696 5.428867 3.121369 5.134179 37 H 3.891810 4.676000 7.063257 3.836997 5.915730 38 H 5.159593 4.537283 6.319983 0.973348 2.547325 39 H 6.418938 4.489454 4.494670 2.348242 3.909383 40 H 6.954115 2.580209 2.608369 5.832392 4.986640 41 H 8.326053 5.190393 2.590282 4.773604 5.423577 42 H 5.677801 2.970142 5.834079 4.872683 2.128586 43 H 2.451421 6.819077 11.090084 6.079144 6.630853 44 H 7.964980 5.998321 6.591668 4.683081 3.127525 45 H 4.424148 8.706195 12.639474 6.988180 8.073484 46 H 4.904783 7.434294 10.098649 3.923772 6.121228 47 H 6.774657 10.869791 14.500045 8.468463 9.801788 48 H 7.116452 9.900780 12.364543 6.202453 8.289167 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050261 2.253771 0.000000 9 N 7.614865 10.960891 13.052483 0.000000 10 C 3.212907 2.969900 4.411974 10.375049 0.000000 11 C 2.488290 4.469061 5.834436 10.046981 1.555569 12 C 3.591459 2.427744 3.601604 10.460637 1.547727 13 C 4.647701 3.294061 4.151073 11.797955 1.531821 14 C 2.992495 5.403141 6.895999 10.063035 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514793 4.082703 4.243467 12.911775 2.561604 17 C 5.450041 3.618983 4.525412 12.160083 2.551318 18 C 1.380655 6.098941 7.853610 6.862624 4.405110 19 C 6.840178 4.972823 4.702792 14.201573 3.854647 20 C 6.787301 4.587849 4.959868 13.510343 3.842455 21 C 6.101928 2.198886 1.322852 12.519017 3.526185 22 C 2.315797 6.493490 7.948836 7.761805 4.760201 23 C 7.360925 5.157953 5.022138 14.445950 4.320771 24 C 2.460633 6.875646 8.792433 5.387739 5.527066 25 C 6.532793 1.321996 1.355529 12.113471 4.072706 26 C 3.739850 8.073610 9.903234 4.831538 6.815551 27 C 2.842074 6.699855 8.797563 4.832293 5.589358 28 C 4.878059 8.966205 10.884484 3.509093 7.921498 29 C 4.226368 7.747345 9.885632 3.508811 6.890425 30 C 5.071045 8.819352 10.875530 2.595988 7.952715 31 C 6.474993 9.978982 12.060919 1.158047 9.282905 32 H 3.328711 4.933699 5.913550 10.941319 2.140811 33 H 3.035561 2.721109 4.204848 9.490051 2.159684 34 H 3.997289 3.302533 3.914455 11.068201 2.200610 35 H 2.751940 5.337229 7.093677 9.272359 2.809935 36 H 4.032509 5.492110 6.787157 11.025436 2.769147 37 H 3.215172 6.409171 7.848749 10.085259 3.494352 38 H 3.798428 2.055016 4.152598 9.742276 1.936750 39 H 5.212524 3.575990 4.907053 11.446033 2.725052 40 H 7.583229 5.776677 5.184920 15.052248 4.715167 41 H 7.523280 5.202278 5.604329 13.909074 4.717950 42 H 6.401574 3.226319 2.155171 13.074839 3.916616 43 H 3.358696 7.324091 8.676475 7.724951 5.770662 44 H 7.265915 2.101911 2.150991 12.362614 4.910845 45 H 4.092485 8.464462 10.136202 5.635982 7.100403 46 H 2.469777 5.934667 8.094276 5.651521 4.806270 47 H 5.842814 9.923096 11.779239 3.488884 8.902567 48 H 4.861660 7.895885 10.097056 3.487789 7.224945 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059861 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840832 4.494068 17 C 3.548587 3.660852 1.395490 3.583348 4.888747 18 C 3.670975 4.425058 5.880442 4.269867 2.216359 19 C 4.441305 4.372698 2.449608 4.854235 5.829410 20 C 4.723096 4.816309 2.436797 4.643021 6.144929 21 C 4.797915 2.527943 3.431172 6.002954 5.393954 22 C 3.914108 4.506139 6.162236 4.777043 2.434727 23 C 5.056846 5.074202 2.788950 5.161953 6.512713 24 C 4.940059 5.572659 7.019697 5.312337 3.585327 25 C 5.598241 3.473855 4.010419 6.515957 6.180186 26 C 6.159285 6.718085 8.317133 6.569286 4.720258 27 C 5.225252 5.824672 7.024807 5.364695 4.127751 28 C 7.354405 7.857648 9.422496 7.643528 5.971437 29 C 6.588633 7.106399 8.299045 6.631725 5.513395 30 C 7.537523 8.025856 9.413644 7.669408 6.301427 31 C 8.921441 9.363828 10.722228 8.981412 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721663 1.089878 2.897595 4.203660 3.033421 35 H 2.160560 4.172268 3.510025 1.090488 2.737888 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766344 3.750258 39 H 3.735101 3.917190 2.133568 3.577495 4.908417 40 H 5.159418 5.044436 3.426072 5.645909 6.479876 41 H 5.604074 5.735671 3.423559 5.339430 6.999092 42 H 4.942018 2.860816 3.752149 6.229894 5.528749 43 H 4.948869 5.363849 7.158921 5.825761 3.494292 44 H 6.457710 4.456950 4.797639 7.243135 7.037786 45 H 6.334157 6.888203 8.583659 6.863349 4.839140 46 H 4.580913 5.215602 6.173631 4.623129 3.728002 47 H 8.291588 8.765686 10.410319 8.612293 6.866424 48 H 7.060386 7.543532 8.550319 6.972348 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767528 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402159 4.185299 6.869994 4.129258 4.805085 22 C 6.652197 7.247104 1.368375 8.007813 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745816 1.475049 9.258180 9.116980 25 C 4.534318 4.153492 7.384582 5.130858 4.785860 26 C 9.125836 9.106623 2.508050 10.487314 10.473697 27 C 8.099317 7.516240 2.484395 9.395448 8.888560 28 C 10.321830 10.101033 3.778909 11.674716 11.479467 29 C 9.422812 8.687778 3.763815 10.700587 10.047394 30 C 10.454173 9.913479 4.266661 11.770942 11.286171 31 C 11.808172 11.139186 5.704586 13.109489 12.500504 32 H 2.765964 3.846647 4.315004 3.985916 4.811552 33 H 4.123121 4.471001 3.659854 5.449165 5.722603 34 H 2.942018 4.210123 4.680890 4.229875 5.209930 35 H 4.551446 3.774430 4.071499 5.567599 4.933469 36 H 3.381186 2.958791 5.335360 4.156253 3.803233 37 H 4.574384 4.589652 4.290032 5.532067 5.540542 38 H 3.962680 2.851452 4.917954 5.012592 4.165490 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335585 4.693703 7.095115 3.997590 5.204947 43 H 7.567752 8.282185 2.213693 8.914861 9.544958 44 H 5.408565 4.672787 8.125197 5.877517 5.188417 45 H 9.249267 9.498277 2.735437 10.614105 10.840237 46 H 7.330640 6.551152 2.673434 8.581844 7.912473 47 H 11.257851 11.134437 4.655182 12.619679 12.511560 48 H 9.762000 8.771663 4.633878 10.984087 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756564 8.826139 0.000000 24 C 7.934566 2.536669 9.768390 0.000000 25 C 2.091530 7.702336 5.217806 8.162967 0.000000 26 C 9.018421 3.022559 11.072189 1.401369 9.328420 27 C 8.100276 3.766762 9.714148 1.400860 7.980588 28 C 10.094745 4.404358 12.174969 2.421965 10.202583 29 C 9.281087 4.948090 10.948983 2.422034 8.982027 30 C 10.212506 5.203009 12.118536 2.791751 10.044364 31 C 11.474854 6.616757 13.395559 4.229693 11.163323 32 H 4.769752 4.230482 4.838647 5.697222 5.924842 33 H 3.245721 3.817288 6.102044 4.692551 3.888682 34 H 2.642745 4.444870 5.188089 5.972087 4.134696 35 H 6.321339 4.870028 5.694107 4.863489 6.510870 36 H 5.984522 5.798457 4.302507 6.375354 6.461750 37 H 6.875140 4.677800 5.930646 5.330810 7.535793 38 H 3.770866 5.622296 5.056985 5.623112 3.251000 39 H 4.680507 7.217183 3.372257 7.354251 4.238039 40 H 4.581422 8.524505 2.163060 9.986851 5.829522 41 H 5.641860 9.388826 2.141541 9.781191 5.300084 42 H 1.081185 6.861987 4.882262 8.273770 3.152447 43 H 7.557578 1.079923 9.796759 2.941683 8.488380 44 H 3.135873 8.551685 5.751259 8.775025 1.080506 45 H 9.163016 2.726936 11.317275 2.161998 9.694926 46 H 7.454899 4.031104 8.803341 2.146696 7.218833 47 H 10.969205 5.068158 13.169613 3.406309 11.139361 48 H 9.610252 5.890338 11.100750 3.406711 9.086190 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805504 6.152556 8.075684 7.531573 8.391764 33 H 5.792737 4.971656 6.892174 6.215976 7.073044 34 H 7.002960 6.439678 8.235341 7.760956 8.568230 35 H 6.183859 4.662491 7.124303 5.845843 6.978322 36 H 7.651076 6.349448 8.708734 7.584988 8.678827 37 H 6.461431 5.534652 7.555065 6.775390 7.690715 38 H 6.962032 5.267236 7.824825 6.357194 7.560732 39 H 8.745056 6.945558 9.631537 8.025166 9.310942 40 H 11.157773 10.230831 12.393541 11.562805 12.578042 41 H 11.162449 9.422361 12.094516 10.502154 11.793643 42 H 9.287864 8.600839 10.443805 9.836339 10.691876 43 H 2.916094 4.304244 4.246768 5.302416 5.276888 44 H 9.947194 8.448651 10.720543 9.341139 10.442391 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398673 3.329165 0.000000 34 H 9.946922 2.562138 1.782539 0.000000 35 H 8.226904 3.061649 4.269609 4.699687 0.000000 36 H 9.963398 2.502391 4.747984 4.521843 1.777480 37 H 9.003316 2.488095 4.909166 4.831488 1.774752 38 H 8.741209 4.038719 2.568016 3.507107 3.450681 39 H 10.467932 4.301059 4.513787 4.670729 3.444612 40 H 13.943082 4.520720 6.127513 4.696260 6.453731 41 H 12.943856 5.785753 6.577200 6.217358 5.484672 42 H 12.000921 4.678426 3.636453 2.534656 6.707183 43 H 6.618952 5.166569 4.632185 5.206711 5.932626 44 H 11.473241 6.864983 4.778306 5.186492 7.124821 45 H 4.587350 6.825793 5.997217 7.006979 6.639275 46 H 4.600700 5.592631 4.468079 5.939797 3.822122 47 H 2.674357 8.951047 7.786873 9.075413 8.139020 48 H 2.673183 8.068005 6.701636 8.300834 6.074234 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801231 0.000000 39 H 3.095568 4.632685 2.389881 0.000000 40 H 4.975489 6.200921 5.988354 4.955792 0.000000 41 H 4.460486 6.230145 4.724756 2.501792 4.297665 42 H 6.205225 6.991483 4.582165 5.346234 4.212528 43 H 6.842708 5.654934 6.600624 8.272142 9.365419 44 H 7.148531 8.296895 3.768047 4.598902 6.604834 45 H 7.950803 6.661139 7.482101 9.248870 11.196749 46 H 5.533380 4.945357 4.345943 5.923669 9.468853 47 H 9.689006 8.460577 8.859091 10.691141 13.301387 48 H 7.840485 7.199133 6.449695 8.003788 11.902855 41 42 43 44 45 41 H 0.000000 42 H 6.127880 0.000000 43 H 10.431208 7.513236 0.000000 44 H 5.502922 4.168881 9.341039 0.000000 45 H 11.600606 9.310707 2.267067 10.393005 0.000000 46 H 8.400484 8.022800 4.774067 7.655279 4.295411 47 H 13.147649 11.271478 4.702737 11.667820 2.461254 48 H 10.446533 10.256004 6.322290 9.330802 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609489995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1675. 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 3.44D-15 for 2614. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1623 869. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 2 cycles NFock= 2 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 0.000000747 -0.000003195 -0.000001941 2 9 0.000000527 -0.000002428 -0.000000120 3 9 -0.000000267 0.000001288 0.000000638 4 8 -0.000000343 0.000001462 0.000000720 5 7 0.000000151 -0.000001040 0.000002898 6 7 0.000000039 -0.000000233 -0.000001488 7 7 -0.000000424 0.000000305 0.000004023 8 7 -0.000000156 -0.000001076 0.000005433 9 7 -0.000000518 0.000002770 -0.000001087 10 6 0.000000003 0.000000002 0.000000206 11 6 0.000000201 -0.000000453 -0.000001556 12 6 0.000000191 -0.000001457 0.000001511 13 6 -0.000000024 0.000000360 0.000000391 14 6 -0.000000032 0.000001047 -0.000002730 15 6 0.000000435 -0.000001054 -0.000001757 16 6 0.000000113 -0.000000875 0.000000145 17 6 -0.000000466 0.000001928 0.000000624 18 6 0.000000311 -0.000001142 -0.000001836 19 6 0.000000095 -0.000000602 0.000000217 20 6 -0.000000515 0.000002257 0.000000778 21 6 0.000000103 -0.000002091 0.000004018 22 6 0.000000675 -0.000002720 -0.000001880 23 6 -0.000000251 0.000000972 0.000000529 24 6 0.000000222 -0.000000307 -0.000001562 25 6 -0.000000111 -0.000000141 0.000005078 26 6 0.000000307 -0.000001140 -0.000002004 27 6 -0.000000218 0.000001317 -0.000001036 28 6 0.000000173 -0.000000382 -0.000001815 29 6 -0.000000439 0.000002133 -0.000000970 30 6 -0.000000185 0.000001281 -0.000001328 31 6 -0.000000256 0.000002087 -0.000001257 32 1 0.000000398 -0.000001425 -0.000001919 33 1 0.000000172 -0.000001432 0.000001576 34 1 0.000000467 -0.000002590 0.000001052 35 1 -0.000000271 0.000001996 -0.000002390 36 1 -0.000000140 0.000001477 -0.000002695 37 1 0.000000111 0.000000660 -0.000004026 38 1 -0.000000430 0.000001513 0.000001882 39 1 -0.000000646 0.000002901 0.000000823 40 1 0.000000323 -0.000001596 0.000000063 41 1 -0.000000764 0.000003483 0.000000998 42 1 0.000000423 -0.000003143 0.000003489 43 1 0.000000896 -0.000003734 -0.000002032 44 1 -0.000000625 0.000001058 0.000006229 45 1 0.000000643 -0.000002387 -0.000002434 46 1 -0.000000344 0.000001957 -0.000000745 47 1 0.000000350 -0.000000994 -0.000002185 48 1 -0.000000648 0.000003384 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000033 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 1.59D-11 DEPred=-3.92D-12 R=-4.06D+00 Trust test=-4.06D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.46970325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 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 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11381 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07456 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0.00000 2.10964 A59 2.25226 0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 0.00000 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0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.677274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550560 2.613071 2 9 0 -3.555507 -0.924486 1.740378 3 9 0 -6.938738 -0.986782 -1.491326 4 8 0 -0.783486 0.306926 -1.221752 5 7 0 -2.203942 2.004668 0.784539 6 7 0 1.569243 -1.036892 0.238653 7 7 0 -1.994798 2.742628 -0.325249 8 7 0 -3.829901 3.466283 0.764798 9 7 0 8.696932 0.780187 -1.731232 10 6 0 -1.506685 -0.179446 -0.116634 11 6 0 -0.867547 -1.537790 0.291042 12 6 0 -1.387870 0.834098 1.047011 13 6 0 -2.976270 -0.397504 -0.489793 14 6 0 -0.783496 -2.491116 -0.903665 15 6 0 0.498765 -1.349437 0.899632 16 6 0 -3.934638 -0.764444 0.453135 17 6 0 -3.420284 -0.237485 -1.803048 18 6 0 2.669160 -0.932604 1.066611 19 6 0 -5.270056 -0.968571 0.152861 20 6 0 -4.752037 -0.433288 -2.158132 21 6 0 -3.306782 2.438578 1.412955 22 6 0 2.416283 -1.173648 2.389638 23 6 0 -5.651811 -0.795563 -1.168959 24 6 0 3.973952 -0.574157 0.479412 25 6 0 -2.993640 3.608030 -0.292572 26 6 0 5.158132 -0.666435 1.223077 27 6 0 4.034347 -0.131996 -0.848464 28 6 0 6.375402 -0.316958 0.660526 29 6 0 5.247168 0.218490 -1.422397 30 6 0 6.421054 0.127679 -0.666445 31 6 0 7.681722 0.489102 -1.256161 32 1 0 -1.519436 -1.969350 1.057739 33 1 0 -0.343561 1.144354 1.131940 34 1 0 -1.718982 0.407375 1.993640 35 1 0 -0.125216 -2.073271 -1.666054 36 1 0 -1.773570 -2.651026 -1.336566 37 1 0 -0.383521 -3.455337 -0.583041 38 1 0 -1.026603 1.241765 -1.341657 39 1 0 -2.695072 0.039465 -2.559116 40 1 0 -5.980300 -1.249137 0.920345 41 1 0 -5.093601 -0.310082 -3.178663 42 1 0 -3.674850 1.985524 2.323026 43 1 0 3.095588 -1.143305 3.228601 44 1 0 -3.115186 4.364802 -1.054159 45 1 0 5.135393 -1.024979 2.246345 46 1 0 3.117495 -0.064767 -1.421984 47 1 0 7.289602 -0.391568 1.238403 48 1 0 5.290837 0.562846 -2.449532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531227 4.239657 6.295513 0.000000 5 N 4.975514 3.364565 6.045381 2.987512 0.000000 6 N 2.561245 5.341429 8.682228 3.077980 4.877089 7 N 5.885795 4.488914 6.301649 2.864199 1.349057 8 N 7.045057 4.506206 5.880880 4.817527 2.186425 9 N 9.345235 12.848355 15.737024 9.505886 11.254221 10 C 3.802582 2.863782 5.661164 1.407430 2.463459 11 C 2.834447 3.114778 6.351363 2.387172 3.818180 12 C 3.569806 2.876113 6.369529 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826808 14 C 3.953228 4.138761 6.363598 2.816065 5.007971 15 C 1.744557 4.162277 7.820783 2.981270 4.309047 16 C 5.225257 1.351425 3.585384 3.725969 3.282244 17 C 6.219612 3.611942 3.610836 2.754450 3.633504 18 C 2.535012 6.261031 9.942720 4.323633 5.696863 19 C 6.536644 2.337056 2.342687 4.862691 4.317433 20 C 7.373750 4.107473 2.352159 4.144167 4.593009 21 C 5.820243 3.388107 5.775728 4.225239 1.341433 22 C 1.715280 6.012145 10.129819 5.047054 5.833053 23 C 7.480528 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642350 11.096886 5.128692 6.701478 25 C 7.009132 4.999228 6.173581 4.079882 2.086759 26 C 4.698480 8.732794 12.401810 6.498265 7.843930 27 C 4.972885 8.058289 11.025087 4.852165 6.793253 28 C 6.073748 10.007903 13.503535 7.428450 8.888783 29 C 6.290308 9.423196 12.245560 6.034638 7.973709 30 C 6.755954 10.316570 13.431549 7.228132 8.945334 31 C 8.189650 11.715494 14.696646 8.467238 10.207240 32 H 2.789399 2.388163 6.068939 3.304412 4.041783 33 H 3.266427 3.868706 7.410778 2.536668 2.078904 34 H 3.217483 2.282722 6.429193 3.350221 2.061178 35 H 4.400460 4.968941 6.901817 2.509196 5.191926 36 H 4.818615 3.952698 5.428870 3.121367 5.134179 37 H 3.891808 4.676000 7.063258 3.836997 5.915730 38 H 5.159597 4.537283 6.319982 0.973348 2.547324 39 H 6.418939 4.489454 4.494671 2.348242 3.909381 40 H 6.954111 2.580208 2.608370 5.832392 4.986640 41 H 8.326052 5.190394 2.590282 4.773604 5.423576 42 H 5.677797 2.970165 5.834110 4.872692 2.128586 43 H 2.451423 6.819073 11.090082 6.079146 6.630851 44 H 7.964983 5.998323 6.591670 4.683083 3.127525 45 H 4.424148 8.706196 12.639474 6.988189 8.073504 46 H 4.904782 7.434286 10.098651 3.923761 6.121192 47 H 6.774657 10.869791 14.500047 8.468471 9.801801 48 H 7.116451 9.900773 12.364547 6.202446 8.289136 6 7 8 9 10 6 N 0.000000 7 N 5.225432 0.000000 8 N 7.050260 2.253771 0.000000 9 N 7.614865 10.960887 13.052464 0.000000 10 C 3.212907 2.969897 4.411983 10.375048 0.000000 11 C 2.488290 4.469059 5.834444 10.046983 1.555569 12 C 3.591457 2.427744 3.601604 10.460630 1.547726 13 C 4.647702 3.294054 4.151089 11.797956 1.531822 14 C 2.992496 5.403137 6.896010 10.063041 2.546810 15 C 1.296341 4.946026 6.476626 8.869424 2.534463 16 C 5.514792 4.082697 4.243484 12.911774 2.561605 17 C 5.450043 3.618974 4.525430 12.160087 2.551318 18 C 1.380655 6.098943 7.853604 6.862624 4.405110 19 C 6.840178 4.972816 4.702812 14.201574 3.854648 20 C 6.787303 4.587839 4.959890 13.510349 3.842455 21 C 6.101926 2.198886 1.322852 12.518998 3.526193 22 C 2.315797 6.493494 7.948829 7.761803 4.760201 23 C 7.360926 5.157944 5.022161 14.445953 4.320771 24 C 2.460633 6.875646 8.792424 5.387739 5.527065 25 C 6.532794 1.321996 1.355529 12.113459 4.072709 26 C 3.739848 8.073626 9.903238 4.831538 6.815554 27 C 2.842077 6.699836 8.797536 4.832293 5.589353 28 C 4.878058 8.966217 10.884484 3.509093 7.921501 29 C 4.226370 7.747327 9.885604 3.508811 6.890421 30 C 5.071046 8.819350 10.875515 2.595988 7.952714 31 C 6.474993 9.978979 12.060902 1.158047 9.282904 32 H 3.328711 4.933697 5.913559 10.941320 2.140811 33 H 3.035558 2.721114 4.204844 9.490041 2.159685 34 H 3.997287 3.302533 3.914454 11.068193 2.200609 35 H 2.751941 5.337225 7.093687 9.272365 2.809935 36 H 4.032510 5.492104 6.787171 11.025443 2.769146 37 H 3.215174 6.409168 7.848759 10.085268 3.494352 38 H 3.798430 2.055012 4.152603 9.742276 1.936750 39 H 5.212526 3.575980 4.907069 11.446039 2.725051 40 H 7.583228 5.776671 5.184939 15.052248 4.715167 41 H 7.523283 5.202268 5.604352 13.909081 4.717951 42 H 6.401571 3.226320 2.155171 13.074816 3.916627 43 H 3.358696 7.324094 8.676464 7.724947 5.770661 44 H 7.265916 2.101911 2.150991 12.362606 4.910847 45 H 4.092481 8.464489 10.136218 5.635982 7.100408 46 H 2.469783 5.934630 8.094236 5.651521 4.806260 47 H 5.842812 9.923117 11.779247 3.488885 8.902571 48 H 4.861663 7.895854 10.097016 3.487789 7.224937 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507537 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064972 1.393639 3.840833 4.494067 17 C 3.548587 3.660852 1.395490 3.583350 4.888748 18 C 3.670974 4.425056 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449607 4.854237 5.829409 20 C 4.723096 4.816308 2.436797 4.643023 6.144930 21 C 4.797922 2.527943 3.431188 6.002965 5.393954 22 C 3.914108 4.506138 6.162236 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161955 6.512713 24 C 4.940059 5.572655 7.019697 5.312339 3.585327 25 C 5.598244 3.473856 4.010424 6.515961 6.180187 26 C 6.159283 6.718091 8.317136 6.569280 4.720256 27 C 5.225256 5.824655 7.024805 5.364709 4.127753 28 C 7.354404 7.857652 9.422499 7.643524 5.971436 29 C 6.588637 7.106383 8.299044 6.631738 5.513397 30 C 7.537525 8.025850 9.413645 7.669413 6.301427 31 C 8.921443 9.363821 10.722229 8.981418 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117173 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721662 1.089878 2.897593 4.203660 3.033420 35 H 2.160560 4.172267 3.510027 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449988 2.685903 3.766343 3.750260 39 H 3.735101 3.917189 2.133567 3.577496 4.908419 40 H 5.159417 5.044435 3.426072 5.645910 6.479874 41 H 5.604075 5.735670 3.423559 5.339432 6.999093 42 H 4.942029 2.860816 3.752171 6.229909 5.528749 43 H 4.948870 5.363847 7.158920 5.825762 3.494292 44 H 6.457712 4.456950 4.797642 7.243138 7.037788 45 H 6.334152 6.888217 8.583662 6.863335 4.839136 46 H 4.580919 5.215574 6.173627 4.623154 3.728006 47 H 8.291586 8.765695 10.410323 8.612285 6.866422 48 H 7.060391 7.543509 8.550316 6.972368 6.151235 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767530 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402177 4.185316 6.869986 4.129279 4.805105 22 C 6.652195 7.247105 1.368375 8.007811 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745818 1.475049 9.258179 9.116982 25 C 4.534323 4.153498 7.384581 5.130863 4.785867 26 C 9.125837 9.106627 2.508050 10.487314 10.473700 27 C 8.099314 7.516241 2.484395 9.395447 8.888563 28 C 10.321830 10.101038 3.778909 11.674716 11.479471 29 C 9.422810 8.687780 3.763815 10.700586 10.047398 30 C 10.454172 9.913483 4.266661 11.770942 11.286176 31 C 11.808171 11.139190 5.704586 13.109490 12.500509 32 H 2.765963 3.846646 4.315003 3.985915 4.811551 33 H 4.123120 4.471002 3.659851 5.449165 5.722603 34 H 2.942015 4.210120 4.680888 4.229873 5.209927 35 H 4.551449 3.774434 4.071500 5.567602 4.933473 36 H 3.381188 2.958792 5.335361 4.156256 3.803235 37 H 4.574385 4.589653 4.290034 5.532068 5.540543 38 H 3.962679 2.851451 4.917957 5.012591 4.165488 39 H 3.355063 1.083638 6.547197 3.873177 2.148346 40 H 2.153589 3.872209 8.656486 1.082680 3.413395 41 H 3.839218 2.167389 8.869630 3.400558 1.083203 42 H 3.335612 4.693726 7.095105 3.997621 5.204974 43 H 7.567749 8.282185 2.213693 8.914859 9.544958 44 H 5.408568 4.672790 8.125198 5.877519 5.188420 45 H 9.249268 9.498281 2.735436 10.614105 10.840239 46 H 7.330635 6.551152 2.673434 8.581842 7.912475 47 H 11.257853 11.134443 4.655182 12.619680 12.511565 48 H 9.761997 8.771665 4.633878 10.984086 10.096362 21 22 23 24 25 21 C 0.000000 22 C 6.837804 0.000000 23 C 4.756586 8.826138 0.000000 24 C 7.934555 2.536668 9.768391 0.000000 25 C 2.091530 7.702335 5.217812 8.162964 0.000000 26 C 9.018422 3.022560 11.072190 1.401369 9.328431 27 C 8.100250 3.766760 9.714150 1.400860 7.980565 28 C 10.094742 4.404358 12.174972 2.421965 10.202591 29 C 9.281060 4.948087 10.948985 2.422033 8.982004 30 C 10.212491 5.203008 12.118539 2.791751 10.044356 31 C 11.474837 6.616755 13.395562 4.229692 11.163314 32 H 4.769761 4.230482 4.838646 5.697222 5.924845 33 H 3.245715 3.817287 6.102044 4.692546 3.888682 34 H 2.642743 4.444869 5.188087 5.972084 4.134696 35 H 6.321348 4.870028 5.694111 4.863491 6.510874 36 H 5.984536 5.798457 4.302510 6.375356 6.461754 37 H 6.875150 4.677802 5.930647 5.330814 7.535797 38 H 3.770871 5.622299 5.056984 5.623114 3.251003 39 H 4.680521 7.217185 3.372257 7.354255 4.238044 40 H 4.581441 8.524502 2.163060 9.986849 5.829527 41 H 5.641880 9.388827 2.141541 9.781195 5.300091 42 H 1.081185 6.861975 4.882292 8.273756 3.152447 43 H 7.557566 1.079923 9.796758 2.941681 8.488376 44 H 3.135873 8.551685 5.751262 8.775023 1.080506 45 H 9.163029 2.726939 11.317275 2.161998 9.694949 46 H 7.454861 4.031101 8.803342 2.146696 7.218793 47 H 10.969209 5.068159 13.169616 3.406309 11.139377 48 H 9.610215 5.890335 11.100752 3.406711 9.086153 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805501 6.152559 8.075682 7.531576 8.391765 33 H 5.792745 4.971635 6.892179 6.215956 7.073036 34 H 7.002966 6.439664 8.235344 7.760942 8.568224 35 H 6.183853 4.662506 7.124299 5.845857 6.978327 36 H 7.651070 6.349461 8.708730 7.585001 8.678832 37 H 6.461421 5.534673 7.555059 6.775410 7.690722 38 H 6.962043 5.267226 7.824834 6.357186 7.560734 39 H 8.745061 6.945560 9.631543 8.025170 9.310947 40 H 11.157772 10.230829 12.393540 11.562803 12.578041 41 H 11.162453 9.422366 12.094521 10.502160 11.793649 42 H 9.287860 8.600812 10.443797 9.836310 10.691857 43 H 2.916096 4.304239 4.246767 5.302410 5.276884 44 H 9.947208 8.448629 10.720554 9.341117 10.442385 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398664 3.329165 0.000000 34 H 9.946915 2.562138 1.782539 0.000000 35 H 8.226910 3.061649 4.269608 4.699686 0.000000 36 H 9.963404 2.502391 4.747984 4.521843 1.777480 37 H 9.003324 2.488095 4.909166 4.831488 1.774752 38 H 8.741209 4.038719 2.568018 3.507107 3.450681 39 H 10.467938 4.301058 4.513787 4.670727 3.444615 40 H 13.943082 4.520719 6.127512 4.696257 6.453733 41 H 12.943864 5.785753 6.577200 6.217356 5.484676 42 H 12.000900 4.678439 3.636446 2.534654 6.707196 43 H 6.618948 5.166569 4.632183 5.206709 5.932626 44 H 11.473233 6.864985 4.778307 5.186491 7.124824 45 H 4.587351 6.825787 5.997236 7.006993 6.639261 46 H 4.600700 5.592637 4.468044 5.939774 3.822150 47 H 2.674358 8.951043 7.786884 9.075421 8.139012 48 H 2.673183 8.068010 6.701608 8.300814 6.074256 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801231 0.000000 39 H 3.095567 4.632685 2.389879 0.000000 40 H 4.975492 6.200921 5.988353 4.955792 0.000000 41 H 4.460487 6.230147 4.724754 2.501793 4.297665 42 H 6.205245 6.991497 4.582171 5.346252 4.212558 43 H 6.842709 5.654936 6.600627 8.272143 9.365415 44 H 7.148533 8.296898 3.768049 4.598906 6.604836 45 H 7.950789 6.661117 7.482117 9.248874 11.196748 46 H 5.533403 4.945392 4.345921 5.923670 9.468850 47 H 9.688999 8.460565 8.859105 10.691148 13.301387 48 H 7.840505 7.199162 6.449680 8.003791 11.902853 41 42 43 44 45 41 H 0.000000 42 H 6.127906 0.000000 43 H 10.431208 7.513220 0.000000 44 H 5.502926 4.168880 9.341038 0.000000 45 H 11.600608 9.310714 2.267076 10.393032 0.000000 46 H 8.400489 8.022764 4.774061 7.655240 4.295411 47 H 13.147655 11.271476 4.702738 11.667840 2.461254 48 H 10.446540 10.255967 6.322283 9.330764 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6605994501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3373 2812. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000927 -0.000002921 -0.000001881 2 9 0.000000532 -0.000002420 -0.000000151 3 9 -0.000000246 0.000001282 0.000000639 4 8 -0.000000255 0.000001359 0.000000750 5 7 0.000000289 -0.000001261 0.000003588 6 7 0.000000204 0.000000060 -0.000001755 7 7 -0.000000055 0.000000567 0.000004302 8 7 0.000000286 -0.000001237 0.000005496 9 7 -0.000000472 0.000002746 -0.000001116 10 6 -0.000000244 0.000000034 0.000000117 11 6 0.000000222 -0.000000555 -0.000001640 12 6 0.000000102 -0.000001489 0.000001517 13 6 0.000000011 0.000000309 0.000000488 14 6 -0.000000055 0.000001115 -0.000002703 15 6 0.000000103 -0.000001357 -0.000001575 16 6 0.000000087 -0.000000863 -0.000000034 17 6 -0.000000378 0.000001897 0.000000733 18 6 0.000000515 -0.000001087 -0.000001438 19 6 0.000000293 -0.000000618 0.000000432 20 6 -0.000000456 0.000002293 0.000000745 21 6 -0.000000279 -0.000002066 0.000003448 22 6 0.000000586 -0.000002943 -0.000002140 23 6 -0.000000404 0.000000970 0.000000473 24 6 0.000000058 -0.000000266 -0.000001590 25 6 -0.000000882 0.000000058 0.000004861 26 6 0.000000275 -0.000001110 -0.000001948 27 6 -0.000000140 0.000001229 -0.000000989 28 6 0.000000288 -0.000000275 -0.000001815 29 6 -0.000000458 0.000002089 -0.000001113 30 6 -0.000000354 0.000001214 -0.000001217 31 6 -0.000000190 0.000002133 -0.000001262 32 1 0.000000399 -0.000001394 -0.000001936 33 1 0.000000256 -0.000001462 0.000001534 34 1 0.000000522 -0.000002536 0.000001046 35 1 -0.000000253 0.000001998 -0.000002429 36 1 -0.000000138 0.000001484 -0.000002695 37 1 0.000000119 0.000000648 -0.000004003 38 1 -0.000000434 0.000001535 0.000001843 39 1 -0.000000689 0.000002905 0.000000778 40 1 0.000000269 -0.000001597 0.000000021 41 1 -0.000000774 0.000003484 0.000000980 42 1 0.000000541 -0.000003158 0.000003398 43 1 0.000000817 -0.000003800 -0.000002078 44 1 -0.000000536 0.000001035 0.000006242 45 1 0.000000646 -0.000002305 -0.000002432 46 1 -0.000000362 0.000001899 -0.000000780 47 1 0.000000325 -0.000000926 -0.000002190 48 1 -0.000000617 0.000003303 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 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 0.000000425 RMS 0.000000102 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= 9.55D-12 DEPred=-5.68D-12 R=-1.68D+00 Trust test=-1.68D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.97294205D-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: 0.11337 0.88663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 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-3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.146154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550561 2.613070 2 9 0 -3.555507 -0.924488 1.740376 3 9 0 -6.938736 -0.986773 -1.491330 4 8 0 -0.783483 0.306932 -1.221747 5 7 0 -2.203941 2.004667 0.784550 6 7 0 1.569243 -1.036892 0.238652 7 7 0 -1.994794 2.742633 -0.325234 8 7 0 -3.829912 3.466269 0.764801 9 7 0 8.696932 0.780181 -1.731237 10 6 0 -1.506684 -0.179443 -0.116631 11 6 0 -0.867547 -1.537789 0.291040 12 6 0 -1.387869 0.834097 1.047017 13 6 0 -2.976268 -0.397500 -0.489793 14 6 0 -0.783495 -2.491112 -0.903669 15 6 0 0.498765 -1.349438 0.899631 16 6 0 -3.934638 -0.764443 0.453133 17 6 0 -3.420281 -0.237477 -1.803048 18 6 0 2.669160 -0.932605 1.066610 19 6 0 -5.270055 -0.968569 0.152858 20 6 0 -4.752034 -0.433278 -2.158133 21 6 0 -3.306792 2.438565 1.412956 22 6 0 2.416283 -1.173651 2.389637 23 6 0 -5.651810 -0.795556 -1.168962 24 6 0 3.973952 -0.574158 0.479412 25 6 0 -2.993644 3.608026 -0.292563 26 6 0 5.158130 -0.666408 1.223085 27 6 0 4.034351 -0.132026 -0.848474 28 6 0 6.375399 -0.316933 0.660532 29 6 0 5.247171 0.218459 -1.422409 30 6 0 6.421054 0.127675 -0.666449 31 6 0 7.681723 0.489097 -1.256166 32 1 0 -1.519436 -1.969352 1.057736 33 1 0 -0.343560 1.144353 1.131945 34 1 0 -1.718978 0.407371 1.993645 35 1 0 -0.125217 -2.073264 -1.666058 36 1 0 -1.773570 -2.651021 -1.336570 37 1 0 -0.383520 -3.455333 -0.583049 38 1 0 -1.026600 1.241772 -1.341649 39 1 0 -2.695069 0.039475 -2.559114 40 1 0 -5.980301 -1.249137 0.920340 41 1 0 -5.093598 -0.310069 -3.178664 42 1 0 -3.674863 1.985504 2.323022 43 1 0 3.095588 -1.143311 3.228600 44 1 0 -3.115189 4.364801 -1.054147 45 1 0 5.135389 -1.024928 2.246361 46 1 0 3.117501 -0.064818 -1.422000 47 1 0 7.289596 -0.391520 1.238416 48 1 0 5.290843 0.562792 -2.449552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531224 4.239656 6.295514 0.000000 5 N 4.975509 3.364563 6.045381 2.987512 0.000000 6 N 2.561245 5.341429 8.682227 3.077978 4.877089 7 N 5.885790 4.488914 6.301652 2.864201 1.349057 8 N 7.045055 4.506195 5.880859 4.817521 2.186425 9 N 9.345236 12.848356 15.737020 9.505883 11.254225 10 C 3.802580 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569802 2.876112 6.369529 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953229 4.138760 6.363597 2.816065 5.007971 15 C 1.744558 4.162277 7.820783 2.981269 4.309046 16 C 5.225257 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610836 2.754450 3.633504 18 C 2.535012 6.261031 9.942720 4.323630 5.696862 19 C 6.536644 2.337056 2.342687 4.862691 4.317432 20 C 7.373749 4.107473 2.352159 4.144168 4.593009 21 C 5.820241 3.388095 5.775711 4.225234 1.341433 22 C 1.715280 6.012146 10.129818 5.047051 5.833051 23 C 7.480528 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642350 11.096885 5.128689 6.701478 25 C 7.009128 4.999221 6.173571 4.079879 2.086759 26 C 4.698481 8.732792 12.401808 6.498258 7.843917 27 C 4.972886 8.058293 11.025085 4.852169 6.793269 28 C 6.073749 10.007901 13.503533 7.428444 8.888773 29 C 6.290309 9.423199 12.245557 6.034641 7.973724 30 C 6.755955 10.316570 13.431546 7.228129 8.945336 31 C 8.189650 11.715495 14.696643 8.467236 10.207243 32 H 2.789400 2.388163 6.068939 3.304411 4.041782 33 H 3.266424 3.868707 7.410777 2.536665 2.078904 34 H 3.217477 2.282724 6.429196 3.350221 2.061178 35 H 4.400462 4.968940 6.901814 2.509196 5.191926 36 H 4.818616 3.952696 5.428869 3.121369 5.134179 37 H 3.891811 4.676000 7.063259 3.836997 5.915729 38 H 5.159593 4.537282 6.319982 0.973348 2.547325 39 H 6.418938 4.489454 4.494670 2.348243 3.909383 40 H 6.954112 2.580209 2.608369 5.832392 4.986639 41 H 8.326052 5.190393 2.590282 4.773605 5.423576 42 H 5.677795 2.970148 5.834088 4.872686 2.128586 43 H 2.451421 6.819073 11.090081 6.079143 6.630849 44 H 7.964979 5.998318 6.591661 4.683080 3.127525 45 H 4.424148 8.706192 12.639473 6.988180 8.073481 46 H 4.904783 7.434292 10.098650 3.923771 6.121224 47 H 6.774657 10.869788 14.500045 8.468462 9.801784 48 H 7.116452 9.900778 12.364544 6.202452 8.289162 6 7 8 9 10 6 N 0.000000 7 N 5.225432 0.000000 8 N 7.050260 2.253771 0.000000 9 N 7.614865 10.960888 13.052475 0.000000 10 C 3.212907 2.969898 4.411976 10.375047 0.000000 11 C 2.488290 4.469060 5.834437 10.046982 1.555570 12 C 3.591457 2.427744 3.601604 10.460632 1.547727 13 C 4.647701 3.294057 4.151075 11.797954 1.531821 14 C 2.992496 5.403140 6.896001 10.063038 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514792 4.082699 4.243469 12.911773 2.561604 17 C 5.450042 3.618978 4.525415 12.160084 2.551318 18 C 1.380655 6.098940 7.853606 6.862624 4.405109 19 C 6.840177 4.972819 4.702794 14.201573 3.854647 20 C 6.787302 4.587843 4.959871 13.510344 3.842455 21 C 6.101926 2.198886 1.322852 12.519009 3.526187 22 C 2.315797 6.493489 7.948830 7.761805 4.760199 23 C 7.360925 5.157948 5.022141 14.445950 4.320771 24 C 2.460633 6.875644 8.792429 5.387739 5.527064 25 C 6.532793 1.321996 1.355529 12.113466 4.072705 26 C 3.739850 8.073609 9.903229 4.831538 6.815549 27 C 2.842074 6.699853 8.797558 4.832293 5.589357 28 C 4.878059 8.966203 10.884478 3.509093 7.921497 29 C 4.226368 7.747342 9.885626 3.508811 6.890424 30 C 5.071045 8.819350 10.875523 2.595989 7.952714 31 C 6.474993 9.978979 12.060912 1.158047 9.282904 32 H 3.328711 4.933697 5.913551 10.941319 2.140811 33 H 3.035559 2.721111 4.204848 9.490044 2.159684 34 H 3.997286 3.302533 3.914455 11.068194 2.200610 35 H 2.751941 5.337227 7.093678 9.272362 2.809935 36 H 4.032510 5.492108 6.787160 11.025440 2.769147 37 H 3.215172 6.409170 7.848751 10.085263 3.494352 38 H 3.798429 2.055015 4.152599 9.742275 1.936750 39 H 5.212525 3.575985 4.907056 11.446035 2.725052 40 H 7.583228 5.776673 5.184922 15.052247 4.715167 41 H 7.523281 5.202273 5.604333 13.909076 4.717950 42 H 6.401572 3.226319 2.155171 13.074828 3.916619 43 H 3.358696 7.324089 8.676467 7.724950 5.770660 44 H 7.265915 2.101911 2.150991 12.362611 4.910843 45 H 4.092485 8.464462 10.136197 5.635982 7.100402 46 H 2.469777 5.934664 8.094272 5.651522 4.806268 47 H 5.842814 9.923095 11.779233 3.488884 8.902566 48 H 4.861660 7.895881 10.097050 3.487789 7.224943 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840832 4.494067 17 C 3.548587 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425055 5.880441 4.269868 2.216359 19 C 4.441304 4.372698 2.449608 4.854236 5.829409 20 C 4.723096 4.816309 2.436798 4.643022 6.144929 21 C 4.797917 2.527943 3.431175 6.002957 5.393953 22 C 3.914108 4.506135 6.162235 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161954 6.512713 24 C 4.940059 5.572655 7.019696 5.312338 3.585327 25 C 5.598240 3.473855 4.010416 6.515956 6.180185 26 C 6.159285 6.718081 8.317133 6.569287 4.720258 27 C 5.225253 5.824667 7.024807 5.364697 4.127751 28 C 7.354405 7.857644 9.422495 7.643530 5.971437 29 C 6.588634 7.106394 8.299044 6.631727 5.513395 30 C 7.537524 8.025851 9.413644 7.669410 6.301427 31 C 8.921442 9.363823 10.722227 8.981415 7.721564 32 H 1.095001 2.806554 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721663 1.089878 2.897596 4.203660 3.033419 35 H 2.160560 4.172267 3.510026 1.090488 2.737889 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722418 38 H 3.227527 2.449988 2.685903 3.766343 3.750259 39 H 3.735101 3.917190 2.133568 3.577497 4.908418 40 H 5.159417 5.044436 3.426072 5.645910 6.479875 41 H 5.604074 5.735670 3.423559 5.339431 6.999092 42 H 4.942021 2.860816 3.752156 6.229898 5.528747 43 H 4.948869 5.363845 7.158919 5.825762 3.494292 44 H 6.457709 4.456950 4.797636 7.243133 7.037787 45 H 6.334157 6.888199 8.583658 6.863350 4.839139 46 H 4.580913 5.215598 6.173631 4.623131 3.728002 47 H 8.291588 8.765682 10.410318 8.612295 6.866424 48 H 7.060386 7.543527 8.550318 6.972350 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402162 4.185303 6.869989 4.129262 4.805089 22 C 6.652195 7.247104 1.368375 8.007811 8.521451 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910923 7.745816 1.475049 9.258179 9.116980 25 C 4.534315 4.153489 7.384581 5.130854 4.785857 26 C 9.125835 9.106624 2.508050 10.487313 10.473697 27 C 8.099315 7.516240 2.484395 9.395448 8.888561 28 C 10.321828 10.101034 3.778909 11.674715 11.479467 29 C 9.422811 8.687778 3.763815 10.700586 10.047395 30 C 10.454171 9.913479 4.266661 11.770941 11.286173 31 C 11.808171 11.139187 5.704586 13.109488 12.500505 32 H 2.765963 3.846647 4.315004 3.985915 4.811551 33 H 4.123121 4.471001 3.659851 5.449165 5.722602 34 H 2.942018 4.210123 4.680886 4.229876 5.209931 35 H 4.551447 3.774431 4.071501 5.567600 4.933471 36 H 3.381187 2.958793 5.335361 4.156254 3.803235 37 H 4.574385 4.589653 4.290033 5.532068 5.540543 38 H 3.962679 2.851451 4.917954 5.012591 4.165489 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335593 4.693710 7.095108 3.997599 5.204955 43 H 7.567749 8.282184 2.213693 8.914859 9.544957 44 H 5.408562 4.672783 8.125197 5.877512 5.188411 45 H 9.249265 9.498278 2.735437 10.614103 10.840237 46 H 7.330639 6.551153 2.673433 8.581844 7.912474 47 H 11.257849 11.134438 4.655182 12.619678 12.511561 48 H 9.761999 8.771664 4.633878 10.984087 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837806 0.000000 23 C 4.756569 8.826137 0.000000 24 C 7.934560 2.536669 9.768390 0.000000 25 C 2.091530 7.702333 5.217802 8.162965 0.000000 26 C 9.018415 3.022559 11.072188 1.401369 9.328418 27 C 8.100271 3.766762 9.714149 1.400860 7.980585 28 C 10.094738 4.404358 12.174969 2.421965 10.202581 29 C 9.281080 4.948090 10.948984 2.422034 8.982024 30 C 10.212499 5.203009 12.118536 2.791751 10.044360 31 C 11.474846 6.616756 13.395560 4.229693 11.163319 32 H 4.769754 4.230482 4.838646 5.697222 5.924841 33 H 3.245720 3.817285 6.102043 4.692547 3.888683 34 H 2.642745 4.444865 5.188090 5.972082 4.134696 35 H 6.321341 4.870029 5.694108 4.863491 6.510869 36 H 5.984526 5.798457 4.302509 6.375356 6.461749 37 H 6.875142 4.677802 5.930648 5.330812 7.535792 38 H 3.770867 5.622295 5.056984 5.623112 3.251000 39 H 4.680510 7.217183 3.372257 7.354253 4.238036 40 H 4.581426 8.524503 2.163060 9.986850 5.829518 41 H 5.641864 9.388826 2.141541 9.781192 5.300080 42 H 1.081185 6.861979 4.882271 8.273762 3.152447 43 H 7.557570 1.079923 9.796757 2.941683 8.488376 44 H 3.135873 8.551683 5.751253 8.775024 1.080506 45 H 9.163010 2.726937 11.317274 2.161998 9.694924 46 H 7.454894 4.031104 8.803341 2.146696 7.218830 47 H 10.969198 5.068158 13.169613 3.406309 11.139358 48 H 9.610246 5.890338 11.100751 3.406711 9.086186 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805504 6.152556 8.075684 7.531574 8.391765 33 H 5.792733 4.971650 6.892169 6.215970 7.073038 34 H 7.002955 6.439673 8.235336 7.760951 8.568224 35 H 6.183861 4.662494 7.124305 5.845846 6.978325 36 H 7.651077 6.349450 8.708736 7.584991 8.678829 37 H 6.461432 5.534655 7.555067 6.775393 7.690717 38 H 6.962032 5.267235 7.824824 6.357193 7.560732 39 H 8.745058 6.945559 9.631539 8.025168 9.310943 40 H 11.157771 10.230830 12.393539 11.562804 12.578041 41 H 11.162450 9.422363 12.094517 10.502156 11.793645 42 H 9.287855 8.600831 10.443795 9.836330 10.691867 43 H 2.916094 4.304243 4.246768 5.302415 5.276887 44 H 9.947193 8.448649 10.720542 9.341137 10.442389 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398666 3.329166 0.000000 34 H 9.946916 2.562138 1.782539 0.000000 35 H 8.226908 3.061649 4.269608 4.699686 0.000000 36 H 9.963401 2.502391 4.747984 4.521844 1.777480 37 H 9.003319 2.488096 4.909166 4.831488 1.774752 38 H 8.741208 4.038719 2.568015 3.507107 3.450680 39 H 10.467934 4.301059 4.513786 4.670730 3.444613 40 H 13.943081 4.520719 6.127513 4.696261 6.453731 41 H 12.943859 5.785753 6.577199 6.217359 5.484674 42 H 12.000911 4.678429 3.636451 2.534655 6.707186 43 H 6.618951 5.166569 4.632181 5.206705 5.932627 44 H 11.473238 6.864982 4.778307 5.186492 7.124820 45 H 4.587350 6.825793 5.997214 7.006974 6.639277 46 H 4.600700 5.592632 4.468073 5.939792 3.822125 47 H 2.674357 8.951047 7.786869 9.075407 8.139022 48 H 2.673183 8.068006 6.701629 8.300828 6.074237 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963814 4.801231 0.000000 39 H 3.095569 4.632686 2.389880 0.000000 40 H 4.975490 6.200922 5.988353 4.955792 0.000000 41 H 4.460488 6.230147 4.724754 2.501792 4.297665 42 H 6.205231 6.991487 4.582167 5.346240 4.212536 43 H 6.842709 5.654936 6.600623 8.272141 9.365416 44 H 7.148529 8.296894 3.768047 4.598899 6.604829 45 H 7.950804 6.661140 7.482102 9.248871 11.196747 46 H 5.533383 4.945360 4.345942 5.923671 9.468853 47 H 9.689008 8.460579 8.859091 10.691143 13.301385 48 H 7.840488 7.199136 6.449694 8.003790 11.902854 41 42 43 44 45 41 H 0.000000 42 H 6.127888 0.000000 43 H 10.431207 7.513225 0.000000 44 H 5.502916 4.168881 9.341037 0.000000 45 H 11.600607 9.310698 2.267068 10.393005 0.000000 46 H 8.400486 8.022794 4.774067 7.655277 4.295411 47 H 13.147651 11.271468 4.702737 11.667819 2.461254 48 H 10.446535 10.255996 6.322289 9.330799 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611322088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 570. 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 570. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1537 403. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000738 -0.000003141 -0.000002019 2 9 0.000000496 -0.000002404 -0.000000148 3 9 -0.000000309 0.000001273 0.000000632 4 8 -0.000000332 0.000001373 0.000000644 5 7 0.000000058 -0.000001143 0.000003179 6 7 0.000000200 -0.000000162 -0.000001515 7 7 -0.000000411 0.000000089 0.000003956 8 7 -0.000000081 -0.000001271 0.000005248 9 7 -0.000000473 0.000002741 -0.000001115 10 6 -0.000000001 0.000000016 0.000000280 11 6 0.000000210 -0.000000457 -0.000001555 12 6 0.000000161 -0.000001371 0.000001482 13 6 -0.000000108 0.000000325 0.000000301 14 6 -0.000000045 0.000001018 -0.000002749 15 6 0.000000261 -0.000001106 -0.000001624 16 6 0.000000165 -0.000000886 0.000000167 17 6 -0.000000413 0.000001915 0.000000699 18 6 0.000000327 -0.000001103 -0.000001689 19 6 0.000000127 -0.000000597 0.000000255 20 6 -0.000000512 0.000002246 0.000000758 21 6 0.000000260 -0.000002000 0.000003875 22 6 0.000000724 -0.000002782 -0.000001979 23 6 -0.000000229 0.000001002 0.000000515 24 6 0.000000124 -0.000000323 -0.000001576 25 6 -0.000000324 0.000000268 0.000005315 26 6 0.000000379 -0.000001149 -0.000002017 27 6 -0.000000178 0.000001358 -0.000001067 28 6 0.000000196 -0.000000363 -0.000001941 29 6 -0.000000328 0.000002143 -0.000000879 30 6 -0.000000162 0.000001274 -0.000001356 31 6 -0.000000456 0.000002099 -0.000001154 32 1 0.000000419 -0.000001434 -0.000001921 33 1 0.000000206 -0.000001444 0.000001602 34 1 0.000000462 -0.000002576 0.000001019 35 1 -0.000000258 0.000002009 -0.000002401 36 1 -0.000000147 0.000001486 -0.000002703 37 1 0.000000107 0.000000658 -0.000004023 38 1 -0.000000434 0.000001543 0.000001877 39 1 -0.000000641 0.000002901 0.000000827 40 1 0.000000315 -0.000001595 0.000000070 41 1 -0.000000769 0.000003479 0.000000992 42 1 0.000000442 -0.000003119 0.000003453 43 1 0.000000890 -0.000003753 -0.000002066 44 1 -0.000000599 0.000001032 0.000006220 45 1 0.000000640 -0.000002433 -0.000002419 46 1 -0.000000355 0.000001988 -0.000000743 47 1 0.000000327 -0.000001030 -0.000002199 48 1 -0.000000665 0.000003409 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001711 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 0.000000057 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= 1.68D-11 DEPred=-6.15D-11 R=-2.74D-01 Trust test=-2.74D-01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-9.40347301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69169 0.30831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 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0.00000 1.92503 A55 2.13964 -0.00000 0.00000 -0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10964 A59 2.25226 -0.00000 -0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 -0.00000 0.00000 0.00000 2.08191 A62 2.13463 -0.00000 0.00000 -0.00000 0.00000 2.13463 A63 2.11791 -0.00000 -0.00000 0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 -0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 -0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 -0.00000 -0.00000 -0.00000 2.10572 A73 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0.00000 0.00300 D80 -3.13697 0.00000 -0.00000 0.00000 0.00000 -3.13697 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 0.00000 -0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 0.00000 -0.00000 0.00000 3.13406 D84 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 0.00000 -0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95710 0.00000 0.00001 0.00000 0.00001 -2.95709 D90 0.18456 0.00000 0.00001 0.00000 0.00001 0.18458 D91 0.19265 0.00000 0.00001 0.00000 0.00001 0.19266 D92 -2.94887 0.00000 0.00001 0.00000 0.00001 -2.94886 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 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 0.00000 -0.00000 0.00000 -3.13348 D102 0.02108 0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13519 -0.00000 -0.00000 0.00000 -0.00000 3.13519 D106 -0.00353 0.00000 -0.00000 0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 0.00000 -0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.398851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550565 2.613071 2 9 0 -3.555507 -0.924484 1.740379 3 9 0 -6.938738 -0.986777 -1.491326 4 8 0 -0.783485 0.306928 -1.221749 5 7 0 -2.203939 2.004669 0.784544 6 7 0 1.569242 -1.036890 0.238654 7 7 0 -1.994789 2.742634 -0.325239 8 7 0 -3.829909 3.466273 0.764792 9 7 0 8.696930 0.780187 -1.731235 10 6 0 -1.506684 -0.179445 -0.116632 11 6 0 -0.867547 -1.537790 0.291042 12 6 0 -1.387869 0.834098 1.047014 13 6 0 -2.976269 -0.397502 -0.489792 14 6 0 -0.783496 -2.491114 -0.903666 15 6 0 0.498765 -1.349437 0.899632 16 6 0 -3.934638 -0.764442 0.453135 17 6 0 -3.420283 -0.237482 -1.803047 18 6 0 2.669160 -0.932606 1.066611 19 6 0 -5.270056 -0.968568 0.152862 20 6 0 -4.752036 -0.433284 -2.158131 21 6 0 -3.306791 2.438568 1.412948 22 6 0 2.416284 -1.173655 2.389637 23 6 0 -5.651811 -0.795559 -1.168959 24 6 0 3.973952 -0.574157 0.479413 25 6 0 -2.993637 3.608029 -0.292570 26 6 0 5.158131 -0.666423 1.223081 27 6 0 4.034348 -0.132008 -0.848468 28 6 0 6.375400 -0.316946 0.660528 29 6 0 5.247168 0.218479 -1.422401 30 6 0 6.421053 0.127679 -0.666447 31 6 0 7.681721 0.489103 -1.256164 32 1 0 -1.519436 -1.969351 1.057739 33 1 0 -0.343559 1.144353 1.131942 34 1 0 -1.718979 0.407374 1.993643 35 1 0 -0.125216 -2.073269 -1.666054 36 1 0 -1.773570 -2.651023 -1.336568 37 1 0 -0.383523 -3.455336 -0.583043 38 1 0 -1.026600 1.241767 -1.341653 39 1 0 -2.695071 0.039467 -2.559115 40 1 0 -5.980301 -1.249133 0.920345 41 1 0 -5.093600 -0.310078 -3.178662 42 1 0 -3.674864 1.985508 2.323014 43 1 0 3.095590 -1.143318 3.228600 44 1 0 -3.115180 4.364804 -1.054155 45 1 0 5.135392 -1.024957 2.246351 46 1 0 3.117497 -0.064787 -1.421990 47 1 0 7.289600 -0.391546 1.238407 48 1 0 5.290838 0.562826 -2.449540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531228 4.239656 6.295513 0.000000 5 N 4.975515 3.364564 6.045383 2.987512 0.000000 6 N 2.561245 5.341429 8.682227 3.077978 4.877086 7 N 5.885795 4.488917 6.301658 2.864202 1.349057 8 N 7.045061 4.506197 5.880862 4.817521 2.186425 9 N 9.345235 12.848355 15.737021 9.505883 11.254219 10 C 3.802583 2.863782 5.661164 1.407430 2.463460 11 C 2.834448 3.114779 6.351363 2.387172 3.818180 12 C 3.569807 2.876112 6.369529 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826809 14 C 3.953227 4.138762 6.363598 2.816064 5.007971 15 C 1.744557 4.162278 7.820783 2.981270 4.309046 16 C 5.225259 1.351425 3.585384 3.725968 3.282244 17 C 6.219613 3.611942 3.610837 2.754450 3.633506 18 C 2.535012 6.261031 9.942720 4.323632 5.696862 19 C 6.536645 2.337056 2.342687 4.862691 4.317433 20 C 7.373750 4.107473 2.352159 4.144167 4.593011 21 C 5.820247 3.388095 5.775711 4.225233 1.341433 22 C 1.715280 6.012147 10.129819 5.047055 5.833055 23 C 7.480529 3.588225 1.340398 4.991880 4.852347 24 C 3.981054 7.642350 11.096885 5.128690 6.701476 25 C 7.009134 4.999225 6.173579 4.079880 2.086759 26 C 4.698481 8.732794 12.401809 6.498262 7.843923 27 C 4.972885 8.058290 11.025085 4.852166 6.793257 28 C 6.073749 10.007902 13.503534 7.428447 8.888776 29 C 6.290308 9.423196 12.245558 6.034638 7.973712 30 C 6.755954 10.316569 13.431547 7.228129 8.945331 31 C 8.189650 11.715493 14.696644 8.467236 10.207238 32 H 2.789399 2.388165 6.068939 3.304411 4.041783 33 H 3.266429 3.868706 7.410778 2.536667 2.078904 34 H 3.217484 2.282723 6.429195 3.350222 2.061178 35 H 4.400459 4.968943 6.901817 2.509195 5.191926 36 H 4.818614 3.952700 5.428870 3.121365 5.134179 37 H 3.891807 4.676001 7.063258 3.836996 5.915730 38 H 5.159597 4.537283 6.319983 0.973348 2.547324 39 H 6.418939 4.489454 4.494671 2.348242 3.909384 40 H 6.954112 2.580209 2.608369 5.832392 4.986640 41 H 8.326053 5.190393 2.590282 4.773604 5.423578 42 H 5.677802 2.970145 5.834084 4.872684 2.128586 43 H 2.451422 6.819075 11.090083 6.079148 6.630855 44 H 7.964984 5.998323 6.591671 4.683082 3.127525 45 H 4.424148 8.706195 12.639474 6.988186 8.073493 46 H 4.904782 7.434287 10.098650 3.923764 6.121202 47 H 6.774657 10.869790 14.500046 8.468467 9.801791 48 H 7.116451 9.900774 12.364545 6.202447 8.289143 6 7 8 9 10 6 N 0.000000 7 N 5.225428 0.000000 8 N 7.050257 2.253771 0.000000 9 N 7.614865 10.960880 13.052467 0.000000 10 C 3.212906 2.969900 4.411976 10.375046 0.000000 11 C 2.488290 4.469061 5.834438 10.046982 1.555569 12 C 3.591455 2.427744 3.601604 10.460628 1.547727 13 C 4.647701 3.294061 4.151077 11.797954 1.531822 14 C 2.992497 5.403141 6.896002 10.063039 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514792 4.082703 4.243471 12.911773 2.561604 17 C 5.450042 3.618984 4.525416 12.160085 2.551318 18 C 1.380655 6.098939 7.853606 6.862624 4.405110 19 C 6.840177 4.972824 4.702796 14.201573 3.854647 20 C 6.787302 4.587849 4.959873 13.510346 3.842455 21 C 6.101924 2.198886 1.322852 12.519003 3.526186 22 C 2.315797 6.493493 7.948835 7.761804 4.760202 23 C 7.360925 5.157953 5.022144 14.445951 4.320771 24 C 2.460633 6.875641 8.792426 5.387739 5.527064 25 C 6.532790 1.321996 1.355529 12.113456 4.072707 26 C 3.739849 8.073613 9.903235 4.831538 6.815552 27 C 2.842075 6.699838 8.797543 4.832293 5.589353 28 C 4.878058 8.966205 10.884482 3.509093 7.921499 29 C 4.226369 7.747326 9.885611 3.508811 6.890421 30 C 5.071045 8.819343 10.875517 2.595989 7.952713 31 C 6.474993 9.978972 12.060905 1.158047 9.282903 32 H 3.328711 4.933700 5.913553 10.941319 2.140811 33 H 3.035555 2.721110 4.204848 9.490040 2.159684 34 H 3.997285 3.302533 3.914455 11.068192 2.200610 35 H 2.751941 5.337229 7.093679 9.272363 2.809935 36 H 4.032510 5.492109 6.787160 11.025441 2.769146 37 H 3.215176 6.409171 7.848751 10.085267 3.494352 38 H 3.798427 2.055016 4.152599 9.742272 1.936750 39 H 5.212525 3.575990 4.907057 11.446036 2.725051 40 H 7.583228 5.776677 5.184924 15.052247 4.715167 41 H 7.523282 5.202279 5.604335 13.909078 4.717950 42 H 6.401570 3.226319 2.155171 13.074824 3.916618 43 H 3.358696 7.324094 8.676474 7.724949 5.770663 44 H 7.265911 2.101911 2.150991 12.362600 4.910846 45 H 4.092483 8.464473 10.136211 5.635982 7.100406 46 H 2.469780 5.934639 8.094247 5.651521 4.806262 47 H 5.842813 9.923102 11.779242 3.488884 8.902569 48 H 4.861661 7.895858 10.097027 3.487789 7.224938 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840834 4.494067 17 C 3.548587 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425055 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854237 5.829410 20 C 4.723096 4.816309 2.436797 4.643022 6.144929 21 C 4.797917 2.527943 3.431175 6.002957 5.393953 22 C 3.914108 4.506139 6.162236 4.777043 2.434727 23 C 5.056846 5.074202 2.788950 5.161955 6.512713 24 C 4.940059 5.572654 7.019696 5.312339 3.585327 25 C 5.598242 3.473855 4.010421 6.515958 6.180186 26 C 6.159284 6.718086 8.317134 6.569284 4.720257 27 C 5.225254 5.824658 7.024805 5.364704 4.127752 28 C 7.354405 7.857647 9.422497 7.643527 5.971437 29 C 6.588635 7.106385 8.299043 6.631733 5.513396 30 C 7.537524 8.025848 9.413644 7.669412 6.301427 31 C 8.921442 9.363819 10.722227 8.981417 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189733 2.642436 34 H 2.721663 1.089878 2.897594 4.203661 3.033419 35 H 2.160560 4.172267 3.510028 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685905 3.766343 3.750259 39 H 3.735100 3.917190 2.133567 3.577495 4.908418 40 H 5.159418 5.044436 3.426072 5.645912 6.479875 41 H 5.604074 5.735671 3.423559 5.339431 6.999092 42 H 4.942020 2.860816 3.752153 6.229897 5.528748 43 H 4.948869 5.363850 7.158921 5.825760 3.494292 44 H 6.457711 4.456950 4.797642 7.243136 7.037787 45 H 6.334154 6.888209 8.583661 6.863342 4.839138 46 H 4.580916 5.215581 6.173627 4.623144 3.728004 47 H 8.291587 8.765688 10.410320 8.612290 6.866423 48 H 7.060388 7.543514 8.550316 6.972360 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767529 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402162 4.185302 6.869989 4.129262 4.805089 22 C 6.652196 7.247105 1.368375 8.007812 8.521453 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745817 1.475049 9.258179 9.116981 25 C 4.534321 4.153496 7.384579 5.130861 4.785864 26 C 9.125836 9.106625 2.508050 10.487314 10.473698 27 C 8.099314 7.516240 2.484395 9.395447 8.888561 28 C 10.321829 10.101036 3.778909 11.674715 11.479469 29 C 9.422809 8.687778 3.763815 10.700585 10.047396 30 C 10.454171 9.913480 4.266661 11.770941 11.286174 31 C 11.808170 11.139187 5.704586 13.109488 12.500506 32 H 2.765963 3.846646 4.315004 3.985915 4.811551 33 H 4.123121 4.471002 3.659850 5.449165 5.722603 34 H 2.942017 4.210122 4.680887 4.229874 5.209929 35 H 4.551450 3.774433 4.071499 5.567603 4.933473 36 H 3.381189 2.958791 5.335361 4.156256 3.803234 37 H 4.574385 4.589652 4.290035 5.532068 5.540542 38 H 3.962680 2.851453 4.917954 5.012592 4.165490 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335589 4.693706 7.095109 3.997595 5.204951 43 H 7.567751 8.282186 2.213693 8.914860 9.544959 44 H 5.408568 4.672790 8.125195 5.877520 5.188421 45 H 9.249267 9.498280 2.735437 10.614105 10.840238 46 H 7.330635 6.551152 2.673433 8.581842 7.912473 47 H 11.257851 11.134440 4.655182 12.619679 12.511562 48 H 9.761996 8.771663 4.633878 10.984086 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837811 0.000000 23 C 4.756569 8.826139 0.000000 24 C 7.934558 2.536669 9.768391 0.000000 25 C 2.091530 7.702337 5.217809 8.162961 0.000000 26 C 9.018421 3.022560 11.072190 1.401369 9.328423 27 C 8.100258 3.766761 9.714149 1.400860 7.980568 28 C 10.094742 4.404358 12.174970 2.421965 10.202583 29 C 9.281067 4.948089 10.948984 2.422033 8.982007 30 C 10.212494 5.203009 12.118537 2.791751 10.044352 31 C 11.474840 6.616756 13.395560 4.229693 11.163310 32 H 4.769755 4.230482 4.838646 5.697222 5.924844 33 H 3.245720 3.817289 6.102044 4.692544 3.888682 34 H 2.642745 4.444870 5.188089 5.972082 4.134696 35 H 6.321341 4.870027 5.694111 4.863490 6.510872 36 H 5.984525 5.798456 4.302510 6.375356 6.461751 37 H 6.875142 4.677800 5.930647 5.330815 7.535794 38 H 3.770866 5.622299 5.056985 5.623111 3.251001 39 H 4.680510 7.217185 3.372257 7.354253 4.238042 40 H 4.581426 8.524503 2.163060 9.986850 5.829524 41 H 5.641864 9.388827 2.141541 9.781193 5.300088 42 H 1.081185 6.861985 4.882267 8.273762 3.152447 43 H 7.557577 1.079923 9.796759 2.941682 8.488382 44 H 3.135873 8.551686 5.751263 8.775019 1.080506 45 H 9.163024 2.726938 11.317275 2.161998 9.694937 46 H 7.454873 4.031103 8.803341 2.146696 7.218804 47 H 10.969207 5.068158 13.169614 3.406309 11.139365 48 H 9.610226 5.890337 11.100750 3.406711 9.086160 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805503 6.152558 8.075683 7.531575 8.391765 33 H 5.792738 4.971638 6.892172 6.215959 7.073034 34 H 7.002960 6.439666 8.235339 7.760943 8.568222 35 H 6.183856 4.662500 7.124301 5.845851 6.978325 36 H 7.651073 6.349456 8.708733 7.584996 8.678830 37 H 6.461428 5.534667 7.555064 6.775405 7.690722 38 H 6.962036 5.267227 7.824827 6.357185 7.560729 39 H 8.745059 6.945559 9.631540 8.025168 9.310944 40 H 11.157772 10.230829 12.393540 11.562803 12.578041 41 H 11.162451 9.422364 12.094519 10.502157 11.793646 42 H 9.287863 8.600820 10.443800 9.836319 10.691863 43 H 2.916096 4.304241 4.246768 5.302413 5.276886 44 H 9.947197 8.448632 10.720543 9.341118 10.442380 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398662 3.329165 0.000000 34 H 9.946913 2.562139 1.782539 0.000000 35 H 8.226908 3.061649 4.269607 4.699687 0.000000 36 H 9.963402 2.502391 4.747983 4.521844 1.777480 37 H 9.003324 2.488095 4.909165 4.831489 1.774752 38 H 8.741205 4.038719 2.568017 3.507107 3.450680 39 H 10.467935 4.301057 4.513787 4.670729 3.444614 40 H 13.943081 4.520720 6.127512 4.696259 6.453734 41 H 12.943860 5.785752 6.577200 6.217358 5.484676 42 H 12.000907 4.678429 3.636452 2.534655 6.707186 43 H 6.618950 5.166569 4.632187 5.206711 5.932624 44 H 11.473227 6.864985 4.778306 5.186492 7.124823 45 H 4.587350 6.825790 5.997226 7.006985 6.639267 46 H 4.600700 5.592634 4.468053 5.939779 3.822139 47 H 2.674357 8.951046 7.786876 9.075414 8.139015 48 H 2.673183 8.068008 6.701613 8.300817 6.074247 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801231 0.000000 39 H 3.095565 4.632684 2.389881 0.000000 40 H 4.975493 6.200922 5.988354 4.955792 0.000000 41 H 4.460485 6.230145 4.724756 2.501792 4.297665 42 H 6.205229 6.991486 4.582165 5.346237 4.212532 43 H 6.842707 5.654933 6.600628 8.272144 9.365417 44 H 7.148532 8.296896 3.768048 4.598906 6.604837 45 H 7.950796 6.661128 7.482109 9.248873 11.196749 46 H 5.533393 4.945380 4.345926 5.923669 9.468851 47 H 9.689003 8.460573 8.859097 10.691145 13.301386 48 H 7.840497 7.199153 6.449681 8.003789 11.902852 41 42 43 44 45 41 H 0.000000 42 H 6.127884 0.000000 43 H 10.431209 7.513234 0.000000 44 H 5.502927 4.168881 9.341042 0.000000 45 H 11.600608 9.310713 2.267072 10.393017 0.000000 46 H 8.400486 8.022775 4.774064 7.655250 4.295411 47 H 13.147653 11.271478 4.702738 11.667826 2.461254 48 H 10.446537 10.255979 6.322287 9.330771 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609281595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3340 3021. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2823 2483. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000800 -0.000003184 -0.000001950 2 9 0.000000537 -0.000002440 -0.000000129 3 9 -0.000000274 0.000001287 0.000000629 4 8 -0.000000296 0.000001484 0.000000710 5 7 0.000000100 -0.000001161 0.000003072 6 7 0.000000118 -0.000000187 -0.000001567 7 7 -0.000000182 0.000000344 0.000004014 8 7 0.000000024 -0.000001179 0.000005424 9 7 -0.000000529 0.000002768 -0.000001079 10 6 -0.000000103 0.000000034 0.000000221 11 6 0.000000212 -0.000000419 -0.000001570 12 6 0.000000186 -0.000001459 0.000001476 13 6 -0.000000049 0.000000363 0.000000440 14 6 -0.000000029 0.000001039 -0.000002719 15 6 0.000000328 -0.000001122 -0.000001677 16 6 0.000000148 -0.000000862 0.000000115 17 6 -0.000000450 0.000001917 0.000000632 18 6 0.000000415 -0.000001165 -0.000001672 19 6 0.000000120 -0.000000614 0.000000242 20 6 -0.000000501 0.000002271 0.000000753 21 6 0.000000022 -0.000001993 0.000003871 22 6 0.000000626 -0.000002715 -0.000001993 23 6 -0.000000267 0.000000974 0.000000541 24 6 0.000000142 -0.000000311 -0.000001583 25 6 -0.000000438 -0.000000086 0.000005127 26 6 0.000000301 -0.000001086 -0.000002005 27 6 -0.000000178 0.000001271 -0.000001039 28 6 0.000000175 -0.000000336 -0.000001795 29 6 -0.000000460 0.000002076 -0.000001011 30 6 -0.000000253 0.000001268 -0.000001285 31 6 -0.000000188 0.000002089 -0.000001292 32 1 0.000000381 -0.000001422 -0.000001902 33 1 0.000000185 -0.000001431 0.000001558 34 1 0.000000479 -0.000002593 0.000001057 35 1 -0.000000262 0.000002002 -0.000002404 36 1 -0.000000140 0.000001475 -0.000002695 37 1 0.000000114 0.000000659 -0.000004026 38 1 -0.000000437 0.000001525 0.000001879 39 1 -0.000000658 0.000002915 0.000000813 40 1 0.000000316 -0.000001601 0.000000058 41 1 -0.000000766 0.000003488 0.000000996 42 1 0.000000435 -0.000003156 0.000003463 43 1 0.000000874 -0.000003732 -0.000002041 44 1 -0.000000591 0.000001033 0.000006228 45 1 0.000000641 -0.000002332 -0.000002405 46 1 -0.000000336 0.000001914 -0.000000768 47 1 0.000000344 -0.000000942 -0.000002167 48 1 -0.000000636 0.000003334 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000065 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -2.86D-11 DEPred=-1.40D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.27528220D-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: 0.46991 0.53009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 0.00000 0.00000 2.61872 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 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 0.00000 2.64408 R50 2.04885 0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 0.00000 1.88193 A21 1.92746 0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 -0.00000 -0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13222 0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 0.00000 -0.00000 1.89555 A36 1.98878 0.00000 0.00000 -0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 -0.00000 0.00000 -0.00000 2.12465 A53 2.09167 0.00000 -0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 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-3.13882 D115 3.13973 0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 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 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.090101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757909 -1.550566 2.613069 2 9 0 -3.555505 -0.924486 1.740377 3 9 0 -6.938739 -0.986773 -1.491325 4 8 0 -0.783484 0.306928 -1.221750 5 7 0 -2.203938 2.004667 0.784546 6 7 0 1.569242 -1.036893 0.238652 7 7 0 -1.994791 2.742631 -0.325239 8 7 0 -3.829906 3.466273 0.764799 9 7 0 8.696930 0.780189 -1.731232 10 6 0 -1.506684 -0.179445 -0.116633 11 6 0 -0.867547 -1.537791 0.291039 12 6 0 -1.387867 0.834096 1.047013 13 6 0 -2.976269 -0.397501 -0.489793 14 6 0 -0.783496 -2.491114 -0.903670 15 6 0 0.498764 -1.349440 0.899630 16 6 0 -3.934638 -0.764442 0.453135 17 6 0 -3.420283 -0.237480 -1.803048 18 6 0 2.669159 -0.932607 1.066610 19 6 0 -5.270055 -0.968567 0.152862 20 6 0 -4.752037 -0.433280 -2.158131 21 6 0 -3.306786 2.438568 1.412954 22 6 0 2.416282 -1.173655 2.389637 23 6 0 -5.651812 -0.795556 -1.168958 24 6 0 3.973951 -0.574158 0.479412 25 6 0 -2.993639 3.608027 -0.292568 26 6 0 5.158129 -0.666413 1.223084 27 6 0 4.034349 -0.132019 -0.848471 28 6 0 6.375398 -0.316936 0.660532 29 6 0 5.247169 0.218468 -1.422404 30 6 0 6.421053 0.127679 -0.666446 31 6 0 7.681721 0.489104 -1.256162 32 1 0 -1.519437 -1.969353 1.057735 33 1 0 -0.343557 1.144351 1.131940 34 1 0 -1.718976 0.407372 1.993643 35 1 0 -0.125216 -2.073268 -1.666058 36 1 0 -1.773571 -2.651023 -1.336571 37 1 0 -0.383522 -3.455336 -0.583048 38 1 0 -1.026600 1.241768 -1.341654 39 1 0 -2.695072 0.039470 -2.559115 40 1 0 -5.980300 -1.249133 0.920345 41 1 0 -5.093602 -0.310073 -3.178661 42 1 0 -3.674856 1.985510 2.323022 43 1 0 3.095587 -1.143316 3.228600 44 1 0 -3.115184 4.364801 -1.054152 45 1 0 5.135389 -1.024938 2.246358 46 1 0 3.117499 -0.064807 -1.421996 47 1 0 7.289596 -0.391527 1.238415 48 1 0 5.290841 0.562807 -2.449546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445122 0.000000 3 F 8.740841 4.679107 0.000000 4 O 4.531227 4.239656 6.295513 0.000000 5 N 4.975511 3.364563 6.045382 2.987512 0.000000 6 N 2.561245 5.341428 8.682227 3.077978 4.877086 7 N 5.885793 4.488914 6.301653 2.864201 1.349057 8 N 7.045056 4.506197 5.880863 4.817522 2.186425 9 N 9.345235 12.848353 15.737022 9.505883 11.254217 10 C 3.802582 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569804 2.876112 6.369529 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826809 14 C 3.953228 4.138761 6.363599 2.816064 5.007971 15 C 1.744557 4.162276 7.820783 2.981270 4.309046 16 C 5.225256 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261029 9.942720 4.323632 5.696860 19 C 6.536643 2.337056 2.342687 4.862691 4.317433 20 C 7.373749 4.107473 2.352159 4.144168 4.593010 21 C 5.820242 3.388097 5.775714 4.225235 1.341433 22 C 1.715280 6.012143 10.129818 5.047054 5.833051 23 C 7.480527 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642348 11.096885 5.128690 6.701474 25 C 7.009131 4.999223 6.173573 4.079879 2.086759 26 C 4.698481 8.732790 12.401809 6.498260 7.843916 27 C 4.972886 8.058290 11.025086 4.852168 6.793261 28 C 6.073749 10.007898 13.503533 7.428445 8.888769 29 C 6.290308 9.423196 12.245559 6.034639 7.973715 30 C 6.755954 10.316567 13.431547 7.228129 8.945330 31 C 8.189650 11.715492 14.696645 8.467235 10.207236 32 H 2.789400 2.388163 6.068938 3.304411 4.041783 33 H 3.266427 3.868707 7.410778 2.536666 2.078904 34 H 3.217479 2.282724 6.429196 3.350222 2.061178 35 H 4.400460 4.968942 6.901818 2.509195 5.191926 36 H 4.818615 3.952700 5.428871 3.121366 5.134179 37 H 3.891809 4.676001 7.063259 3.836996 5.915730 38 H 5.159596 4.537282 6.319982 0.973348 2.547325 39 H 6.418939 4.489454 4.494670 2.348243 3.909383 40 H 6.954110 2.580209 2.608369 5.832392 4.986639 41 H 8.326052 5.190393 2.590282 4.773605 5.423577 42 H 5.677796 2.970150 5.834092 4.872687 2.128586 43 H 2.451422 6.819070 11.090080 6.079146 6.630849 44 H 7.964982 5.998319 6.591664 4.683081 3.127525 45 H 4.424148 8.706190 12.639473 6.988183 8.073482 46 H 4.904783 7.434288 10.098651 3.923768 6.121212 47 H 6.774657 10.869786 14.500045 8.468464 9.801782 48 H 7.116451 9.900774 12.364546 6.202450 8.289150 6 7 8 9 10 6 N 0.000000 7 N 5.225429 0.000000 8 N 7.050257 2.253771 0.000000 9 N 7.614865 10.960881 13.052465 0.000000 10 C 3.212906 2.969898 4.411977 10.375046 0.000000 11 C 2.488290 4.469060 5.834438 10.046982 1.555570 12 C 3.591454 2.427744 3.601604 10.460626 1.547727 13 C 4.647701 3.294057 4.151078 11.797954 1.531821 14 C 2.992497 5.403139 6.896003 10.063040 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514791 4.082699 4.243472 12.911772 2.561604 17 C 5.450042 3.618979 4.525418 12.160085 2.551318 18 C 1.380655 6.098939 7.853603 6.862624 4.405109 19 C 6.840177 4.972819 4.702797 14.201572 3.854647 20 C 6.787303 4.587844 4.959875 13.510347 3.842455 21 C 6.101923 2.198886 1.322852 12.518999 3.526188 22 C 2.315797 6.493491 7.948830 7.761804 4.760200 23 C 7.360926 5.157948 5.022145 14.445952 4.320771 24 C 2.460633 6.875641 8.792423 5.387739 5.527064 25 C 6.532791 1.321996 1.355529 12.113457 4.072706 26 C 3.739849 8.073609 9.903226 4.831538 6.815550 27 C 2.842074 6.699845 8.797548 4.832293 5.589354 28 C 4.878059 8.966201 10.884474 3.509093 7.921497 29 C 4.226368 7.747333 9.885615 3.508811 6.890421 30 C 5.071045 8.819344 10.875515 2.595989 7.952712 31 C 6.474993 9.978973 12.060903 1.158047 9.282902 32 H 3.328711 4.933698 5.913553 10.941320 2.140811 33 H 3.035554 2.721111 4.204847 9.490036 2.159684 34 H 3.997283 3.302533 3.914455 11.068188 2.200610 35 H 2.751942 5.337227 7.093680 9.272364 2.809935 36 H 4.032510 5.492107 6.787162 11.025441 2.769146 37 H 3.215175 6.409169 7.848753 10.085268 3.494352 38 H 3.798428 2.055015 4.152600 9.742273 1.936750 39 H 5.212526 3.575986 4.907059 11.446037 2.725052 40 H 7.583228 5.776673 5.184925 15.052246 4.715167 41 H 7.523283 5.202273 5.604337 13.909079 4.717950 42 H 6.401568 3.226319 2.155171 13.074818 3.916620 43 H 3.358696 7.324091 8.676467 7.724950 5.770661 44 H 7.265913 2.101911 2.150991 12.362602 4.910844 45 H 4.092484 8.464465 10.136198 5.635982 7.100402 46 H 2.469778 5.934652 8.094259 5.651521 4.806265 47 H 5.842814 9.923095 11.779230 3.488884 8.902566 48 H 4.861660 7.895869 10.097036 3.487789 7.224940 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889451 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840834 4.494066 17 C 3.548587 3.660852 1.395490 3.583350 4.888748 18 C 3.670975 4.425052 5.880441 4.269869 2.216359 19 C 4.441304 4.372698 2.449608 4.854238 5.829409 20 C 4.723096 4.816309 2.436797 4.643023 6.144929 21 C 4.797918 2.527943 3.431177 6.002958 5.393952 22 C 3.914108 4.506135 6.162235 4.777044 2.434727 23 C 5.056846 5.074202 2.788950 5.161956 6.512713 24 C 4.940059 5.572652 7.019696 5.312339 3.585327 25 C 5.598241 3.473855 4.010418 6.515957 6.180185 26 C 6.159285 6.718080 8.317133 6.569287 4.720258 27 C 5.225253 5.824660 7.024806 5.364701 4.127751 28 C 7.354405 7.857641 9.422495 7.643530 5.971437 29 C 6.588634 7.106387 8.299043 6.631730 5.513395 30 C 7.537524 8.025846 9.413643 7.669412 6.301427 31 C 8.921442 9.363817 10.722227 8.981417 7.721564 32 H 1.095001 2.806555 2.643467 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189733 2.642436 34 H 2.721663 1.089878 2.897595 4.203661 3.033417 35 H 2.160560 4.172267 3.510028 1.090488 2.737888 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766343 3.750260 39 H 3.735101 3.917190 2.133568 3.577496 4.908419 40 H 5.159418 5.044436 3.426072 5.645912 6.479874 41 H 5.604074 5.735671 3.423559 5.339432 6.999093 42 H 4.942022 2.860816 3.752158 6.229901 5.528746 43 H 4.948869 5.363846 7.158919 5.825761 3.494292 44 H 6.457709 4.456950 4.797637 7.243134 7.037787 45 H 6.334156 6.888200 8.583658 6.863348 4.839139 46 H 4.580914 5.215588 6.173629 4.623137 3.728003 47 H 8.291588 8.765681 10.410318 8.612294 6.866423 48 H 7.060387 7.543518 8.550317 6.972355 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767529 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402165 4.185305 6.869986 4.129265 4.805092 22 C 6.652193 7.247104 1.368375 8.007809 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910921 7.745817 1.475049 9.258178 9.116981 25 C 4.534317 4.153492 7.384579 5.130856 4.785859 26 C 9.125834 9.106625 2.508050 10.487312 10.473698 27 C 8.099314 7.516241 2.484395 9.395447 8.888563 28 C 10.321827 10.101035 3.778909 11.674714 11.479469 29 C 9.422809 8.687780 3.763815 10.700586 10.047397 30 C 10.454170 9.913481 4.266661 11.770940 11.286174 31 C 11.808169 11.139188 5.704586 13.109488 12.500507 32 H 2.765962 3.846645 4.315004 3.985914 4.811550 33 H 4.123121 4.471001 3.659848 5.449165 5.722602 34 H 2.942018 4.210123 4.680883 4.229876 5.209930 35 H 4.551450 3.774434 4.071501 5.567603 4.933474 36 H 3.381190 2.958792 5.335362 4.156257 3.803236 37 H 4.574386 4.589653 4.290035 5.532069 5.540543 38 H 3.962679 2.851451 4.917955 5.012591 4.165489 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656485 1.082680 3.413394 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335596 4.693713 7.095104 3.997602 5.204958 43 H 7.567748 8.282184 2.213693 8.914857 9.544957 44 H 5.408563 4.672785 8.125195 5.877514 5.188414 45 H 9.249264 9.498279 2.735437 10.614102 10.840238 46 H 7.330637 6.551154 2.673433 8.581843 7.912475 47 H 11.257849 11.134440 4.655182 12.619677 12.511562 48 H 9.761997 8.771665 4.633878 10.984087 10.096361 21 22 23 24 25 21 C 0.000000 22 C 6.837805 0.000000 23 C 4.756572 8.826137 0.000000 24 C 7.934555 2.536669 9.768391 0.000000 25 C 2.091530 7.702334 5.217804 8.162961 0.000000 26 C 9.018412 3.022559 11.072189 1.401369 9.328417 27 C 8.100261 3.766761 9.714150 1.400860 7.980576 28 C 10.094733 4.404358 12.174970 2.421965 10.202578 29 C 9.281070 4.948089 10.948985 2.422033 8.982013 30 C 10.212491 5.203009 12.118537 2.791751 10.044353 31 C 11.474837 6.616756 13.395561 4.229693 11.163311 32 H 4.769755 4.230482 4.838645 5.697222 5.924842 33 H 3.245719 3.817285 6.102043 4.692542 3.888683 34 H 2.642745 4.444864 5.188090 5.972078 4.134696 35 H 6.321342 4.870028 5.694112 4.863491 6.510871 36 H 5.984528 5.798457 4.302511 6.375357 6.461750 37 H 6.875144 4.677802 5.930648 5.330815 7.535793 38 H 3.770868 5.622298 5.056984 5.623112 3.251001 39 H 4.680513 7.217185 3.372257 7.354254 4.238039 40 H 4.581428 8.524501 2.163060 9.986848 5.829520 41 H 5.641867 9.388827 2.141541 9.781194 5.300083 42 H 1.081185 6.861977 4.882275 8.273756 3.152447 43 H 7.557569 1.079923 9.796756 2.941682 8.488378 44 H 3.135873 8.551684 5.751256 8.775020 1.080506 45 H 9.163010 2.726937 11.317274 2.161998 9.694927 46 H 7.454882 4.031103 8.803342 2.146696 7.218818 47 H 10.969194 5.068158 13.169613 3.406309 11.139357 48 H 9.610233 5.890337 11.100752 3.406711 9.086172 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805504 6.152557 8.075684 7.531574 8.391765 33 H 5.792731 4.971641 6.892166 6.215960 7.073031 34 H 7.002953 6.439666 8.235332 7.760943 8.568218 35 H 6.183860 4.662497 7.124304 5.845849 6.978326 36 H 7.651077 6.349453 8.708736 7.584994 8.678831 37 H 6.461432 5.534661 7.555068 6.775400 7.690722 38 H 6.962034 5.267232 7.824825 6.357189 7.560730 39 H 8.745060 6.945561 9.631541 8.025170 9.310945 40 H 11.157770 10.230829 12.393538 11.562803 12.578040 41 H 11.162452 9.422366 12.094520 10.502159 11.793647 42 H 9.287851 8.600822 10.443789 9.836320 10.691858 43 H 2.916095 4.304242 4.246768 5.302415 5.276887 44 H 9.947193 8.448640 10.720539 9.341127 10.442382 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398659 3.329166 0.000000 34 H 9.946910 2.562139 1.782539 0.000000 35 H 8.226909 3.061649 4.269606 4.699686 0.000000 36 H 9.963403 2.502391 4.747983 4.521845 1.777480 37 H 9.003324 2.488095 4.909165 4.831489 1.774752 38 H 8.741206 4.038719 2.568016 3.507107 3.450680 39 H 10.467936 4.301057 4.513787 4.670730 3.444615 40 H 13.943080 4.520719 6.127512 4.696260 6.453735 41 H 12.943862 5.785751 6.577199 6.217359 5.484677 42 H 12.000901 4.678431 3.636451 2.534655 6.707188 43 H 6.618951 5.166569 4.632183 5.206704 5.932626 44 H 11.473230 6.864983 4.778307 5.186492 7.124821 45 H 4.587350 6.825792 5.997215 7.006974 6.639274 46 H 4.600700 5.592632 4.468061 5.939784 3.822131 47 H 2.674357 8.951047 7.786867 9.075405 8.139021 48 H 2.673183 8.068007 6.701617 8.300820 6.074242 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801230 0.000000 39 H 3.095566 4.632685 2.389880 0.000000 40 H 4.975494 6.200923 5.988353 4.955792 0.000000 41 H 4.460487 6.230147 4.724754 2.501792 4.297665 42 H 6.205235 6.991489 4.582167 5.346242 4.212540 43 H 6.842708 5.654935 6.600627 8.272143 9.365413 44 H 7.148529 8.296895 3.768047 4.598901 6.604831 45 H 7.950802 6.661137 7.482105 9.248873 11.196746 46 H 5.533387 4.945369 4.345935 5.923672 9.468852 47 H 9.689007 8.460579 8.859093 10.691145 13.301384 48 H 7.840492 7.199145 6.449688 8.003792 11.902853 41 42 43 44 45 41 H 0.000000 42 H 6.127891 0.000000 43 H 10.431208 7.513223 0.000000 44 H 5.502919 4.168881 9.341039 0.000000 45 H 11.600608 9.310697 2.267069 10.393008 0.000000 46 H 8.400488 8.022783 4.774066 7.655265 4.295411 47 H 13.147653 11.271463 4.702737 11.667818 2.461254 48 H 10.446539 10.255983 6.322288 9.330784 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611237805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3532. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3532. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3359 2939. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000776 -0.000003171 -0.000001993 2 9 0.000000510 -0.000002413 -0.000000121 3 9 -0.000000290 0.000001274 0.000000629 4 8 -0.000000319 0.000001383 0.000000664 5 7 0.000000071 -0.000001152 0.000003178 6 7 0.000000146 -0.000000144 -0.000001542 7 7 -0.000000246 0.000000330 0.000003949 8 7 -0.000000093 -0.000001376 0.000005237 9 7 -0.000000568 0.000002706 -0.000001080 10 6 -0.000000023 0.000000015 0.000000239 11 6 0.000000206 -0.000000433 -0.000001570 12 6 0.000000212 -0.000001435 0.000001473 13 6 -0.000000058 0.000000350 0.000000342 14 6 -0.000000038 0.000001030 -0.000002740 15 6 0.000000314 -0.000001096 -0.000001644 16 6 0.000000133 -0.000000880 0.000000161 17 6 -0.000000430 0.000001920 0.000000657 18 6 0.000000348 -0.000001118 -0.000001699 19 6 0.000000109 -0.000000601 0.000000237 20 6 -0.000000525 0.000002245 0.000000758 21 6 0.000000070 -0.000001950 0.000003887 22 6 0.000000683 -0.000002782 -0.000001954 23 6 -0.000000233 0.000000992 0.000000531 24 6 0.000000190 -0.000000311 -0.000001572 25 6 -0.000000324 0.000000153 0.000005308 26 6 0.000000290 -0.000001144 -0.000002034 27 6 -0.000000213 0.000001327 -0.000001007 28 6 0.000000144 -0.000000447 -0.000001697 29 6 -0.000000543 0.000002145 -0.000001019 30 6 -0.000000314 0.000001233 -0.000001284 31 6 -0.000000002 0.000002225 -0.000001357 32 1 0.000000404 -0.000001436 -0.000001905 33 1 0.000000201 -0.000001434 0.000001590 34 1 0.000000456 -0.000002586 0.000001046 35 1 -0.000000263 0.000002004 -0.000002396 36 1 -0.000000144 0.000001484 -0.000002700 37 1 0.000000107 0.000000658 -0.000004024 38 1 -0.000000439 0.000001548 0.000001888 39 1 -0.000000642 0.000002908 0.000000824 40 1 0.000000320 -0.000001596 0.000000066 41 1 -0.000000765 0.000003479 0.000000996 42 1 0.000000425 -0.000003159 0.000003436 43 1 0.000000882 -0.000003756 -0.000002064 44 1 -0.000000586 0.000001035 0.000006229 45 1 0.000000652 -0.000002399 -0.000002437 46 1 -0.000000334 0.000001976 -0.000000749 47 1 0.000000376 -0.000001006 -0.000002193 48 1 -0.000000633 0.000003404 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 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 0.000000313 RMS 0.000000057 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= -7.28D-12 DEPred=-1.09D-11 R= 6.67D-01 Trust test= 6.67D-01 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-6.27418402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80263 0.19737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.154962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757914 -1.550566 2.613073 2 9 0 -3.555509 -0.924485 1.740378 3 9 0 -6.938735 -0.986775 -1.491332 4 8 0 -0.783482 0.306931 -1.221743 5 7 0 -2.203941 2.004670 0.784548 6 7 0 1.569242 -1.036888 0.238656 7 7 0 -1.994783 2.742640 -0.325231 8 7 0 -3.829920 3.466263 0.764781 9 7 0 8.696929 0.780183 -1.731242 10 6 0 -1.506684 -0.179443 -0.116628 11 6 0 -0.867547 -1.537788 0.291047 12 6 0 -1.387871 0.834099 1.047019 13 6 0 -2.976268 -0.397500 -0.489791 14 6 0 -0.783497 -2.491113 -0.903661 15 6 0 0.498766 -1.349436 0.899635 16 6 0 -3.934638 -0.764442 0.453135 17 6 0 -3.420279 -0.237479 -1.803046 18 6 0 2.669162 -0.932605 1.066612 19 6 0 -5.270055 -0.968568 0.152859 20 6 0 -4.752032 -0.433281 -2.158133 21 6 0 -3.306803 2.438560 1.412940 22 6 0 2.416287 -1.173657 2.389638 23 6 0 -5.651808 -0.795557 -1.168963 24 6 0 3.973953 -0.574157 0.479412 25 6 0 -2.993637 3.608028 -0.292571 26 6 0 5.158133 -0.666423 1.223078 27 6 0 4.034347 -0.132008 -0.848469 28 6 0 6.375401 -0.316947 0.660524 29 6 0 5.247167 0.218478 -1.422404 30 6 0 6.421053 0.127678 -0.666451 31 6 0 7.681721 0.489100 -1.256170 32 1 0 -1.519435 -1.969348 1.057744 33 1 0 -0.343562 1.144354 1.131950 34 1 0 -1.718983 0.407375 1.993647 35 1 0 -0.125217 -2.073269 -1.666050 36 1 0 -1.773572 -2.651021 -1.336562 37 1 0 -0.383524 -3.455335 -0.583038 38 1 0 -1.026595 1.241771 -1.341646 39 1 0 -2.695066 0.039472 -2.559112 40 1 0 -5.980302 -1.249135 0.920341 41 1 0 -5.093594 -0.310074 -3.178664 42 1 0 -3.674884 1.985494 2.323000 43 1 0 3.095594 -1.143321 3.228600 44 1 0 -3.115176 4.364806 -1.054154 45 1 0 5.135395 -1.024957 2.246349 46 1 0 3.117495 -0.064788 -1.421990 47 1 0 7.289601 -0.391548 1.238402 48 1 0 5.290835 0.562825 -2.449543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445132 0.000000 3 F 8.740847 4.679107 0.000000 4 O 4.531227 4.239656 6.295513 0.000000 5 N 4.975520 3.364565 6.045382 2.987511 0.000000 6 N 2.561245 5.341431 8.682225 3.077975 4.877087 7 N 5.885796 4.488922 6.301666 2.864204 1.349058 8 N 7.045068 4.506192 5.880844 4.817514 2.186425 9 N 9.345236 12.848358 15.737017 9.505880 11.254223 10 C 3.802585 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569811 2.876112 6.369529 2.406341 1.450895 13 C 4.990134 2.363660 4.129343 2.416668 2.826809 14 C 3.953226 4.138758 6.363595 2.816066 5.007971 15 C 1.744557 4.162280 7.820784 2.981268 4.309048 16 C 5.225263 1.351425 3.585384 3.725968 3.282245 17 C 6.219615 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261034 9.942720 4.323629 5.696865 19 C 6.536650 2.337056 2.342687 4.862691 4.317434 20 C 7.373753 4.107473 2.352159 4.144167 4.593010 21 C 5.820256 3.388088 5.775694 4.225227 1.341433 22 C 1.715280 6.012152 10.129822 5.047053 5.833059 23 C 7.480533 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642353 11.096884 5.128687 6.701479 25 C 7.009137 4.999226 6.173576 4.079876 2.086759 26 C 4.698480 8.732797 12.401808 6.498258 7.843926 27 C 4.972886 8.058292 11.025081 4.852162 6.793259 28 C 6.073749 10.007905 13.503532 7.428443 8.888779 29 C 6.290308 9.423198 12.245553 6.034634 7.973714 30 C 6.755954 10.316572 13.431543 7.228126 8.945334 31 C 8.189650 11.715496 14.696640 8.467233 10.207242 32 H 2.789399 2.388164 6.068941 3.304412 4.041782 33 H 3.266431 3.868706 7.410778 2.536667 2.078904 34 H 3.217490 2.282723 6.429194 3.350222 2.061178 35 H 4.400458 4.968939 6.901813 2.509197 5.191927 36 H 4.818613 3.952693 5.428865 3.121368 5.134178 37 H 3.891805 4.675997 7.063254 3.836998 5.915729 38 H 5.159595 4.537284 6.319986 0.973348 2.547323 39 H 6.418940 4.489454 4.494670 2.348242 3.909382 40 H 6.954118 2.580209 2.608369 5.832392 4.986641 41 H 8.326055 5.190393 2.590282 4.773604 5.423576 42 H 5.677814 2.970131 5.834058 4.872677 2.128586 43 H 2.451422 6.819081 11.090086 6.079146 6.630860 44 H 7.964986 5.998325 6.591672 4.683079 3.127525 45 H 4.424148 8.706199 12.639475 6.988183 8.073497 46 H 4.904783 7.434288 10.098645 3.923761 6.121204 47 H 6.774657 10.869794 14.500044 8.468463 9.801795 48 H 7.116451 9.900775 12.364538 6.202444 8.289145 6 7 8 9 10 6 N 0.000000 7 N 5.225426 0.000000 8 N 7.050257 2.253771 0.000000 9 N 7.614865 10.960876 13.052475 0.000000 10 C 3.212905 2.969903 4.411970 10.375046 0.000000 11 C 2.488290 4.469063 5.834433 10.046982 1.555569 12 C 3.591457 2.427744 3.601604 10.460633 1.547727 13 C 4.647700 3.294067 4.151065 11.797952 1.531821 14 C 2.992497 5.403144 6.895993 10.063039 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534463 16 C 5.514792 4.082710 4.243460 12.911773 2.561604 17 C 5.450039 3.618990 4.525400 12.160080 2.551318 18 C 1.380655 6.098937 7.853611 6.862625 4.405110 19 C 6.840177 4.972831 4.702783 14.201571 3.854647 20 C 6.787300 4.587856 4.959854 13.510340 3.842455 21 C 6.101926 2.198886 1.322851 12.519013 3.526180 22 C 2.315797 6.493492 7.948844 7.761805 4.760203 23 C 7.360924 5.157961 5.022126 14.445947 4.320771 24 C 2.460633 6.875638 8.792432 5.387740 5.527064 25 C 6.532788 1.321996 1.355529 12.113457 4.072705 26 C 3.739849 8.073610 9.903243 4.831538 6.815552 27 C 2.842075 6.699835 8.797546 4.832293 5.589353 28 C 4.878058 8.966201 10.884490 3.509093 7.921498 29 C 4.226368 7.747323 9.885615 3.508812 6.890420 30 C 5.071045 8.819339 10.875524 2.595989 7.952712 31 C 6.474993 9.978968 12.060912 1.158047 9.282903 32 H 3.328711 4.933702 5.913547 10.941320 2.140812 33 H 3.035558 2.721107 4.204850 9.490046 2.159684 34 H 3.997289 3.302533 3.914456 11.068199 2.200610 35 H 2.751941 5.337233 7.093671 9.272363 2.809935 36 H 4.032511 5.492113 6.787147 11.025440 2.769146 37 H 3.215177 6.409174 7.848743 10.085268 3.494352 38 H 3.798422 2.055017 4.152593 9.742268 1.936751 39 H 5.212522 3.575995 4.907041 11.446029 2.725052 40 H 7.583229 5.776684 5.184913 15.052247 4.715167 41 H 7.523279 5.202286 5.604315 13.909070 4.717950 42 H 6.401574 3.226319 2.155171 13.074839 3.916609 43 H 3.358696 7.324093 8.676486 7.724950 5.770664 44 H 7.265908 2.101911 2.150991 12.362596 4.910845 45 H 4.092483 8.464469 10.136221 5.635982 7.100406 46 H 2.469779 5.934637 8.094249 5.651522 4.806261 47 H 5.842813 9.923098 11.779252 3.488884 8.902568 48 H 4.861661 7.895855 10.097030 3.487790 7.224937 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494068 17 C 3.548587 3.660852 1.395490 3.583348 4.888747 18 C 3.670974 4.425058 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854233 5.829411 20 C 4.723096 4.816309 2.436798 4.643020 6.144929 21 C 4.797912 2.527942 3.431163 6.002948 5.393955 22 C 3.914108 4.506143 6.162238 4.777042 2.434727 23 C 5.056846 5.074201 2.788950 5.161952 6.512714 24 C 4.940059 5.572658 7.019695 5.312338 3.585327 25 C 5.598240 3.473855 4.010419 6.515955 6.180185 26 C 6.159284 6.718090 8.317134 6.569283 4.720257 27 C 5.225254 5.824662 7.024803 5.364704 4.127752 28 C 7.354404 7.857651 9.422496 7.643527 5.971437 29 C 6.588634 7.106389 8.299040 6.631733 5.513396 30 C 7.537524 8.025852 9.413642 7.669411 6.301427 31 C 8.921442 9.363824 10.722225 8.981417 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897594 4.203660 3.033423 35 H 2.160560 4.172269 3.510025 1.090488 2.737888 36 H 2.170087 4.239845 2.691069 1.092347 3.443576 37 H 2.162241 4.697344 4.010157 1.092017 2.722419 38 H 3.227527 2.449987 2.685906 3.766345 3.750256 39 H 3.735101 3.917190 2.133568 3.577496 4.908417 40 H 5.159418 5.044436 3.426072 5.645907 6.479877 41 H 5.604074 5.735670 3.423559 5.339429 6.999092 42 H 4.942013 2.860816 3.752136 6.229885 5.528750 43 H 4.948869 5.363855 7.158923 5.825759 3.494292 44 H 6.457709 4.456949 4.797641 7.243134 7.037785 45 H 6.334154 6.888213 8.583661 6.863342 4.839138 46 H 4.580915 5.215585 6.173624 4.623144 3.728003 47 H 8.291587 8.765692 10.410320 8.612289 6.866423 48 H 7.060388 7.543517 8.550313 6.972360 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767527 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402150 4.185287 6.869996 4.129248 4.805072 22 C 6.652199 7.247106 1.368375 8.007815 8.521453 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745814 1.475049 9.258179 9.116978 25 C 4.534320 4.153491 7.384580 5.130860 4.785860 26 C 9.125837 9.106623 2.508050 10.487315 10.473696 27 C 8.099313 7.516235 2.484395 9.395445 8.888556 28 C 10.321830 10.101032 3.778909 11.674716 11.479465 29 C 9.422808 8.687773 3.763815 10.700583 10.047390 30 C 10.454171 9.913476 4.266661 11.770940 11.286169 31 C 11.808170 11.139183 5.704587 13.109487 12.500501 32 H 2.765964 3.846648 4.315004 3.985916 4.811553 33 H 4.123121 4.471002 3.659854 5.449165 5.722603 34 H 2.942017 4.210122 4.680893 4.229874 5.209929 35 H 4.551446 3.774431 4.071499 5.567598 4.933469 36 H 3.381183 2.958790 5.335361 4.156250 3.803232 37 H 4.574381 4.589651 4.290035 5.532064 5.540540 38 H 3.962681 2.851455 4.917950 5.012594 4.165492 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335569 4.693687 7.095120 3.997571 5.204928 43 H 7.567755 8.282186 2.213693 8.914864 9.544960 44 H 5.408569 4.672788 8.125193 5.877522 5.188420 45 H 9.249269 9.498278 2.735437 10.614107 10.840237 46 H 7.330634 6.551146 2.673434 8.581839 7.912468 47 H 11.257853 11.134437 4.655182 12.619680 12.511559 48 H 9.761995 8.771657 4.633878 10.984082 10.096352 21 22 23 24 25 21 C 0.000000 22 C 6.837822 0.000000 23 C 4.756552 8.826141 0.000000 24 C 7.934566 2.536669 9.768389 0.000000 25 C 2.091530 7.702340 5.217806 8.162961 0.000000 26 C 9.018432 3.022560 11.072189 1.401369 9.328423 27 C 8.100264 3.766761 9.714145 1.400860 7.980567 28 C 10.094753 4.404358 12.174969 2.421965 10.202583 29 C 9.281074 4.948089 10.948979 2.422034 8.982005 30 C 10.212503 5.203009 12.118533 2.791751 10.044352 31 C 11.474850 6.616757 13.395557 4.229693 11.163310 32 H 4.769749 4.230482 4.838648 5.697222 5.924842 33 H 3.245724 3.817292 6.102044 4.692549 3.888682 34 H 2.642746 4.444877 5.188088 5.972088 4.134697 35 H 6.321334 4.870026 5.694107 4.863490 6.510869 36 H 5.984512 5.798456 4.302505 6.375356 6.461747 37 H 6.875135 4.677799 5.930644 5.330815 7.535792 38 H 3.770861 5.622296 5.056987 5.623106 3.250997 39 H 4.680496 7.217184 3.372257 7.354249 4.238036 40 H 4.581413 8.524508 2.163060 9.986851 5.829524 41 H 5.641847 9.388827 2.141541 9.781189 5.300082 42 H 1.081185 6.862000 4.882242 8.273774 3.152447 43 H 7.557591 1.079923 9.796762 2.941682 8.488386 44 H 3.135873 8.551687 5.751263 8.775017 1.080506 45 H 9.163036 2.726938 11.317276 2.161998 9.694938 46 H 7.454876 4.031103 8.803336 2.146696 7.218802 47 H 10.969219 5.068159 13.169613 3.406309 11.139366 48 H 9.610231 5.890337 11.100745 3.406711 9.086159 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721613 3.722275 2.455585 2.455183 1.437942 32 H 6.805503 6.152557 8.075683 7.531575 8.391765 33 H 5.792742 4.971644 6.892177 6.215964 7.073039 34 H 7.002967 6.439671 8.235346 7.760949 8.568228 35 H 6.183855 4.662500 7.124300 5.845851 6.978324 36 H 7.651073 6.349455 8.708732 7.584996 8.678830 37 H 6.461428 5.534667 7.555064 6.775405 7.690722 38 H 6.962031 5.267222 7.824822 6.357180 7.560724 39 H 8.745055 6.945553 9.631535 8.025161 9.310938 40 H 11.157774 10.230828 12.393542 11.562802 12.578041 41 H 11.162447 9.422358 12.094514 10.502149 11.793639 42 H 9.287878 8.600830 10.443816 9.836330 10.691877 43 H 2.916096 4.304242 4.246768 5.302414 5.276887 44 H 9.947195 8.448628 10.720540 9.341114 10.442376 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409335 2.156951 48 H 3.875153 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398668 3.329163 0.000000 34 H 9.946920 2.562137 1.782539 0.000000 35 H 8.226908 3.061649 4.269611 4.699688 0.000000 36 H 9.963402 2.502391 4.747984 4.521842 1.777480 37 H 9.003324 2.488095 4.909167 4.831488 1.774752 38 H 8.741200 4.038719 2.568015 3.507107 3.450683 39 H 10.467928 4.301060 4.513787 4.670729 3.444613 40 H 13.943081 4.520721 6.127512 4.696259 6.453730 41 H 12.943853 5.785755 6.577200 6.217357 5.484672 42 H 12.000922 4.678420 3.636458 2.534656 6.707176 43 H 6.618951 5.166568 4.632191 5.206719 5.932623 44 H 11.473224 6.864984 4.778305 5.186492 7.124821 45 H 4.587351 6.825791 5.997229 7.006991 6.639267 46 H 4.600700 5.592634 4.468059 5.939784 3.822139 47 H 2.674358 8.951046 7.786880 9.075421 8.139015 48 H 2.673183 8.068008 6.701619 8.300823 6.074247 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801232 0.000000 39 H 3.095567 4.632685 2.389883 0.000000 40 H 4.975487 6.200918 5.988356 4.955792 0.000000 41 H 4.460485 6.230144 4.724758 2.501792 4.297665 42 H 6.205212 6.991475 4.582159 5.346220 4.212509 43 H 6.842706 5.654932 6.600625 8.272143 9.365423 44 H 7.148530 8.296895 3.768045 4.598902 6.604839 45 H 7.950796 6.661129 7.482104 9.248869 11.196752 46 H 5.533393 4.945380 4.345922 5.923663 9.468849 47 H 9.689002 8.460573 8.859092 10.691140 13.301389 48 H 7.840496 7.199153 6.449677 8.003782 11.902850 41 42 43 44 45 41 H 0.000000 42 H 6.127861 0.000000 43 H 10.431209 7.513253 0.000000 44 H 5.502924 4.168881 9.341044 0.000000 45 H 11.600605 9.310730 2.267071 10.393016 0.000000 46 H 8.400480 8.022781 4.774065 7.655246 4.295411 47 H 13.147648 11.271496 4.702738 11.667823 2.461254 48 H 10.446528 10.255987 6.322288 9.330766 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610963014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2431 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1623 869. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000771 -0.000003127 -0.000001936 2 9 0.000000496 -0.000002426 -0.000000145 3 9 -0.000000286 0.000001293 0.000000626 4 8 -0.000000336 0.000001474 0.000000715 5 7 0.000000013 -0.000001185 0.000003030 6 7 0.000000130 -0.000000193 -0.000001580 7 7 -0.000000201 0.000000204 0.000004022 8 7 -0.000000004 -0.000001104 0.000005431 9 7 -0.000000420 0.000002825 -0.000001124 10 6 -0.000000037 0.000000009 0.000000268 11 6 0.000000148 -0.000000436 -0.000001579 12 6 0.000000219 -0.000001407 0.000001490 13 6 -0.000000116 0.000000369 0.000000449 14 6 -0.000000043 0.000001005 -0.000002748 15 6 0.000000302 -0.000001128 -0.000001697 16 6 0.000000208 -0.000000867 0.000000099 17 6 -0.000000458 0.000001925 0.000000645 18 6 0.000000379 -0.000001117 -0.000001645 19 6 0.000000114 -0.000000610 0.000000239 20 6 -0.000000463 0.000002285 0.000000758 21 6 0.000000165 -0.000002023 0.000003867 22 6 0.000000672 -0.000002795 -0.000001964 23 6 -0.000000274 0.000000958 0.000000546 24 6 0.000000121 -0.000000302 -0.000001598 25 6 -0.000000468 -0.000000018 0.000005187 26 6 0.000000359 -0.000001132 -0.000001979 27 6 -0.000000182 0.000001303 -0.000001069 28 6 0.000000254 -0.000000266 -0.000002015 29 6 -0.000000238 0.000002100 -0.000000880 30 6 -0.000000098 0.000001329 -0.000001348 31 6 -0.000000641 0.000001918 -0.000001094 32 1 0.000000395 -0.000001405 -0.000001937 33 1 0.000000178 -0.000001432 0.000001575 34 1 0.000000478 -0.000002597 0.000001026 35 1 -0.000000253 0.000002013 -0.000002407 36 1 -0.000000116 0.000001467 -0.000002686 37 1 0.000000126 0.000000665 -0.000004025 38 1 -0.000000427 0.000001531 0.000001864 39 1 -0.000000642 0.000002904 0.000000823 40 1 0.000000321 -0.000001598 0.000000065 41 1 -0.000000775 0.000003483 0.000000996 42 1 0.000000427 -0.000003145 0.000003441 43 1 0.000000883 -0.000003732 -0.000002062 44 1 -0.000000588 0.000001032 0.000006219 45 1 0.000000628 -0.000002365 -0.000002423 46 1 -0.000000367 0.000001937 -0.000000751 47 1 0.000000307 -0.000000970 -0.000002193 48 1 -0.000000661 0.000003352 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001709 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 0.000000041 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= 4.09D-12 DEPred=-1.15D-11 R=-3.54D-01 Trust test=-3.54D-01 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.03007696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 0.00000 0.00000 -0.00000 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0.00000 0.00000 -1.01988 D11 1.05747 0.00000 0.00000 -0.00000 -0.00000 1.05747 D12 3.12682 0.00000 0.00000 -0.00000 -0.00000 3.12682 D13 1.96647 0.00000 0.00000 -0.00001 -0.00001 1.96646 D14 -2.23936 0.00000 0.00000 -0.00001 -0.00001 -2.23937 D15 -0.17001 0.00000 0.00000 -0.00001 -0.00001 -0.17002 D16 -0.01983 -0.00000 0.00000 -0.00000 -0.00000 -0.01984 D17 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D18 -3.01906 -0.00000 0.00000 0.00000 0.00000 -3.01906 D19 0.12972 -0.00000 0.00000 0.00001 0.00001 0.12973 D20 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D22 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D23 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00406 0.00000 0.00000 0.00001 0.00001 -0.00406 D25 3.13231 -0.00000 0.00000 -0.00000 -0.00000 3.13231 D26 0.01600 0.00000 0.00000 0.00001 0.00001 0.01601 D27 -3.13318 0.00000 0.00000 0.00000 0.00000 -3.13318 D28 -0.00732 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 0.00000 1.25939 D48 -3.04268 0.00000 0.00000 0.00000 0.00000 -3.04268 D49 0.10015 0.00000 0.00000 0.00000 0.00000 0.10015 D50 1.18218 -0.00000 0.00000 0.00000 0.00000 1.18218 D51 -1.95817 -0.00000 0.00000 0.00000 0.00000 -1.95817 D52 -0.93663 0.00000 0.00000 0.00000 0.00000 -0.93663 D53 2.20620 -0.00000 0.00000 0.00000 0.00000 2.20620 D54 1.10610 -0.00000 0.00000 -0.00000 -0.00000 1.10609 D55 -0.99505 -0.00000 0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08737 -0.00000 0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 0.00000 0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 0.00000 0.00000 -0.00000 -0.00000 3.11899 D59 1.02667 0.00000 0.00000 -0.00000 -0.00000 1.02667 D60 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D61 1.05316 -0.00000 0.00000 -0.00000 -0.00000 1.05315 D62 -1.03916 -0.00000 0.00000 -0.00000 -0.00000 -1.03916 D63 1.86192 -0.00000 0.00000 -0.00001 -0.00001 1.86192 D64 -1.28301 -0.00000 0.00000 -0.00000 -0.00000 -1.28301 D65 -2.25662 -0.00000 0.00000 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3.13406 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 0.00000 0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95709 -0.00000 0.00000 -0.00004 -0.00004 -2.95712 D90 0.18457 -0.00000 0.00000 -0.00004 -0.00004 0.18454 D91 0.19266 -0.00000 0.00000 -0.00004 -0.00004 0.19262 D92 -2.94886 -0.00000 0.00000 -0.00004 -0.00004 -2.94890 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 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 0.00000 -0.00000 -0.00000 0.02108 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 -0.00000 0.00000 -0.00000 -0.00000 -3.12058 D105 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.005058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550569 2.613069 2 9 0 -3.555506 -0.924489 1.740375 3 9 0 -6.938735 -0.986761 -1.491332 4 8 0 -0.783480 0.306936 -1.221742 5 7 0 -2.203937 2.004666 0.784559 6 7 0 1.569242 -1.036893 0.238652 7 7 0 -1.994783 2.742639 -0.325219 8 7 0 -3.829921 3.466254 0.764798 9 7 0 8.696928 0.780185 -1.731240 10 6 0 -1.506682 -0.179442 -0.116629 11 6 0 -0.867547 -1.537790 0.291039 12 6 0 -1.387866 0.834094 1.047022 13 6 0 -2.976266 -0.397496 -0.489792 14 6 0 -0.783497 -2.491110 -0.903673 15 6 0 0.498765 -1.349442 0.899630 16 6 0 -3.934637 -0.764440 0.453132 17 6 0 -3.420279 -0.237469 -1.803047 18 6 0 2.669160 -0.932608 1.066610 19 6 0 -5.270054 -0.968563 0.152857 20 6 0 -4.752032 -0.433267 -2.158132 21 6 0 -3.306801 2.438550 1.412953 22 6 0 2.416283 -1.173660 2.389636 23 6 0 -5.651808 -0.795546 -1.168963 24 6 0 3.973952 -0.574159 0.479411 25 6 0 -2.993643 3.608021 -0.292558 26 6 0 5.158126 -0.666381 1.223092 27 6 0 4.034352 -0.132054 -0.848483 28 6 0 6.375395 -0.316905 0.660538 29 6 0 5.247172 0.218431 -1.422419 30 6 0 6.421052 0.127675 -0.666452 31 6 0 7.681720 0.489098 -1.256170 32 1 0 -1.519437 -1.969353 1.057733 33 1 0 -0.343556 1.144349 1.131948 34 1 0 -1.718973 0.407367 1.993651 35 1 0 -0.125218 -2.073261 -1.666061 36 1 0 -1.773571 -2.651018 -1.336573 37 1 0 -0.383521 -3.455332 -0.583054 38 1 0 -1.026595 1.241776 -1.341643 39 1 0 -2.695067 0.039484 -2.559113 40 1 0 -5.980301 -1.249132 0.920338 41 1 0 -5.093595 -0.310055 -3.178663 42 1 0 -3.674877 1.985481 2.323013 43 1 0 3.095588 -1.143325 3.228599 44 1 0 -3.115185 4.364800 -1.054139 45 1 0 5.135384 -1.024877 2.246376 46 1 0 3.117505 -0.064867 -1.422015 47 1 0 7.289590 -0.391470 1.238428 48 1 0 5.290846 0.562744 -2.449569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740843 4.679108 0.000000 4 O 4.531223 4.239655 6.295514 0.000000 5 N 4.975508 3.364561 6.045380 2.987512 0.000000 6 N 2.561245 5.341428 8.682225 3.077975 4.877086 7 N 5.885787 4.488916 6.301659 2.864203 1.349057 8 N 7.045056 4.506182 5.880832 4.817513 2.186425 9 N 9.345236 12.848353 15.737015 9.505877 11.254220 10 C 3.802580 2.863780 5.661163 1.407430 2.463459 11 C 2.834448 3.114777 6.351362 2.387172 3.818179 12 C 3.569800 2.876111 6.369530 2.406340 1.450895 13 C 4.990130 2.363659 4.129343 2.416668 2.826808 14 C 3.953230 4.138759 6.363597 2.816066 5.007971 15 C 1.744558 4.162277 7.820783 2.981268 4.309045 16 C 5.225258 1.351425 3.585383 3.725968 3.282242 17 C 6.219612 3.611941 3.610837 2.754451 3.633505 18 C 2.535012 6.261030 9.942719 4.323627 5.696860 19 C 6.536645 2.337056 2.342687 4.862691 4.317431 20 C 7.373750 4.107473 2.352158 4.144168 4.593009 21 C 5.820242 3.388080 5.775688 4.225227 1.341433 22 C 1.715279 6.012145 10.129818 5.047049 5.833049 23 C 7.480529 3.588225 1.340397 4.991881 4.852345 24 C 3.981054 7.642349 11.096883 5.128685 6.701474 25 C 7.009127 4.999215 6.173560 4.079873 2.086759 26 C 4.698481 8.732788 12.401806 6.498250 7.843901 27 C 4.972887 8.058293 11.025082 4.852169 6.793280 28 C 6.073750 10.007897 13.503530 7.428435 8.888757 29 C 6.290309 9.423199 12.245553 6.034639 7.973732 30 C 6.755955 10.316568 13.431542 7.228123 8.945332 31 C 8.189651 11.715492 14.696638 8.467230 10.207239 32 H 2.789401 2.388162 6.068939 3.304411 4.041781 33 H 3.266424 3.868707 7.410777 2.536662 2.078903 34 H 3.217474 2.282727 6.429200 3.350221 2.061179 35 H 4.400463 4.968939 6.901813 2.509196 5.191926 36 H 4.818616 3.952696 5.428869 3.121371 5.134180 37 H 3.891811 4.676000 7.063260 3.836997 5.915729 38 H 5.159592 4.537282 6.319983 0.973348 2.547325 39 H 6.418939 4.489454 4.494670 2.348245 3.909384 40 H 6.954113 2.580210 2.608369 5.832392 4.986638 41 H 8.326052 5.190393 2.590282 4.773605 5.423576 42 H 5.677798 2.970125 5.834057 4.872677 2.128585 43 H 2.451420 6.819072 11.090081 6.079142 6.630848 44 H 7.964977 5.998314 6.591652 4.683076 3.127526 45 H 4.424149 8.706187 12.639473 6.988171 8.073455 46 H 4.904783 7.434295 10.098646 3.923778 6.121248 47 H 6.774658 10.869783 14.500041 8.468452 9.801761 48 H 7.116452 9.900779 12.364539 6.202454 8.289179 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050257 2.253771 0.000000 9 N 7.614864 10.960877 13.052476 0.000000 10 C 3.212905 2.969901 4.411967 10.375044 0.000000 11 C 2.488290 4.469062 5.834429 10.046980 1.555570 12 C 3.591454 2.427743 3.601604 10.460627 1.547727 13 C 4.647699 3.294062 4.151058 11.797949 1.531821 14 C 2.992496 5.403143 6.895990 10.063036 2.546810 15 C 1.296341 4.946025 6.476621 8.869424 2.534462 16 C 5.514791 4.082704 4.243451 12.911770 2.561604 17 C 5.450040 3.618986 4.525394 12.160078 2.551318 18 C 1.380655 6.098934 7.853607 6.862624 4.405108 19 C 6.840176 4.972824 4.702771 14.201569 3.854647 20 C 6.787300 4.587851 4.959846 13.510338 3.842454 21 C 6.101924 2.198886 1.322851 12.519011 3.526177 22 C 2.315797 6.493484 7.948834 7.761806 4.760199 23 C 7.360924 5.157955 5.022116 14.445945 4.320771 24 C 2.460633 6.875636 8.792429 5.387739 5.527062 25 C 6.532789 1.321996 1.355529 12.113460 4.072700 26 C 3.739852 8.073587 9.903217 4.831538 6.815544 27 C 2.842071 6.699861 8.797573 4.832293 5.589358 28 C 4.878060 8.966181 10.884467 3.509092 7.921491 29 C 4.226365 7.747347 9.885640 3.508811 6.890424 30 C 5.071044 8.819340 10.875524 2.595989 7.952710 31 C 6.474992 9.978969 12.060914 1.158047 9.282900 32 H 3.328711 4.933699 5.913542 10.941319 2.140811 33 H 3.035555 2.721106 4.204852 9.490039 2.159683 34 H 3.997282 3.302533 3.914457 11.068189 2.200612 35 H 2.751943 5.337230 7.093668 9.272361 2.809934 36 H 4.032510 5.492114 6.787146 11.025438 2.769148 37 H 3.215172 6.409172 7.848740 10.085261 3.494352 38 H 3.798425 2.055018 4.152593 9.742267 1.936750 39 H 5.212524 3.575993 4.907038 11.446028 2.725053 40 H 7.583228 5.776678 5.184900 15.052244 4.715167 41 H 7.523280 5.202281 5.604307 13.909069 4.717950 42 H 6.401570 3.226319 2.155171 13.074834 3.916608 43 H 3.358696 7.324085 8.676474 7.724954 5.770660 44 H 7.265910 2.101911 2.150991 12.362603 4.910839 45 H 4.092489 8.464430 10.136174 5.635981 7.100395 46 H 2.469771 5.934690 8.094300 5.651522 4.806274 47 H 5.842816 9.923065 11.779214 3.488883 8.902558 48 H 4.861656 7.895897 10.097074 3.487790 7.224945 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889451 3.861675 2.489880 0.000000 16 C 3.167236 3.064973 1.393638 3.840832 4.494067 17 C 3.548587 3.660853 1.395491 3.583349 4.888747 18 C 3.670975 4.425052 5.880440 4.269869 2.216360 19 C 4.441304 4.372699 2.449608 4.854236 5.829409 20 C 4.723096 4.816309 2.436798 4.643022 6.144929 21 C 4.797909 2.527943 3.431158 6.002946 5.393951 22 C 3.914108 4.506133 6.162234 4.777044 2.434727 23 C 5.056846 5.074202 2.788950 5.161954 6.512713 24 C 4.940059 5.572652 7.019694 5.312338 3.585327 25 C 5.598236 3.473854 4.010408 6.515950 6.180183 26 C 6.159287 6.718068 8.317128 6.569296 4.720260 27 C 5.225249 5.824675 7.024806 5.364686 4.127749 28 C 7.354407 7.857632 9.422490 7.643536 5.971439 29 C 6.588630 7.106399 8.299042 6.631717 5.513394 30 C 7.537522 8.025847 9.413639 7.669409 6.301426 31 C 8.921440 9.363819 10.722222 8.981413 7.721564 32 H 1.095001 2.806554 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455212 4.189733 2.642436 34 H 2.721663 1.089878 2.897599 4.203661 3.033417 35 H 2.160560 4.172267 3.510025 1.090488 2.737889 36 H 2.170087 4.239847 2.691074 1.092347 3.443576 37 H 2.162241 4.697343 4.010160 1.092017 2.722417 38 H 3.227527 2.449988 2.685904 3.766344 3.750258 39 H 3.735102 3.917192 2.133568 3.577497 4.908419 40 H 5.159418 5.044437 3.426073 5.645910 6.479875 41 H 5.604074 5.735671 3.423559 5.339431 6.999092 42 H 4.942010 2.860815 3.752134 6.229884 5.528745 43 H 4.948869 5.363844 7.158918 5.825761 3.494291 44 H 6.457705 4.456949 4.797630 7.243128 7.037784 45 H 6.334162 6.888179 8.583653 6.863367 4.839144 46 H 4.580906 5.215615 6.173632 4.623110 3.727998 47 H 8.291591 8.765665 10.410312 8.612306 6.866426 48 H 7.060381 7.543538 8.550317 6.972335 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634363 6.767527 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756177 1.392117 8.106935 2.428078 0.000000 21 C 3.402143 4.185284 6.869991 4.129240 4.805067 22 C 6.652194 7.247103 1.368375 8.007810 8.521450 23 C 2.362380 2.386051 8.617140 1.386679 1.385388 24 C 7.910921 7.745813 1.475049 9.258177 9.116977 25 C 4.534308 4.153479 7.384578 5.130845 4.785845 26 C 9.125831 9.106620 2.508050 10.487310 10.473694 27 C 8.099315 7.516238 2.484395 9.395446 8.888558 28 C 10.321824 10.101029 3.778910 11.674711 11.479463 29 C 9.422810 8.687774 3.763815 10.700584 10.047391 30 C 10.454168 9.913474 4.266661 11.770938 11.286167 31 C 11.808167 11.139181 5.704586 13.109485 12.500499 32 H 2.765962 3.846646 4.315005 3.985914 4.811551 33 H 4.123121 4.471000 3.659848 5.449165 5.722601 34 H 2.942022 4.210127 4.680881 4.229880 5.209934 35 H 4.551446 3.774430 4.071502 5.567599 4.933469 36 H 3.381187 2.958795 5.335362 4.156254 3.803237 37 H 4.574385 4.589654 4.290034 5.532069 5.540545 38 H 3.962679 2.851452 4.917950 5.012591 4.165489 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153590 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335566 4.693687 7.095112 3.997567 5.204927 43 H 7.567749 8.282183 2.213694 8.914858 9.544956 44 H 5.408556 4.672775 8.125193 5.877505 5.188402 45 H 9.249261 9.498274 2.735438 10.614101 10.840235 46 H 7.330640 6.551152 2.673433 8.581844 7.912471 47 H 11.257845 11.134432 4.655182 12.619674 12.511556 48 H 9.761999 8.771660 4.633878 10.984085 10.096354 21 22 23 24 25 21 C 0.000000 22 C 6.837811 0.000000 23 C 4.756546 8.826137 0.000000 24 C 7.934562 2.536669 9.768388 0.000000 25 C 2.091530 7.702333 5.217791 8.162961 0.000000 26 C 9.018405 3.022559 11.072186 1.401369 9.328400 27 C 8.100286 3.766764 9.714146 1.400860 7.980597 28 C 10.094730 4.404358 12.174966 2.421965 10.202563 29 C 9.281094 4.948092 10.948980 2.422034 8.982034 30 C 10.212501 5.203011 12.118532 2.791751 10.044356 31 C 11.474849 6.616758 13.395555 4.229693 11.163314 32 H 4.769744 4.230483 4.838646 5.697222 5.924836 33 H 3.245726 3.817284 6.102043 4.692542 3.888683 34 H 2.642747 4.444861 5.188094 5.972077 4.134697 35 H 6.321331 4.870030 5.694107 4.863492 6.510863 36 H 5.984512 5.798457 4.302510 6.375356 6.461743 37 H 6.875132 4.677801 5.930649 5.330812 7.535787 38 H 3.770862 5.622293 5.056985 5.623107 3.250996 39 H 4.680495 7.217183 3.372257 7.354250 4.238028 40 H 4.581405 8.524503 2.163060 9.986849 5.829510 41 H 5.641843 9.388825 2.141541 9.781189 5.300069 42 H 1.081185 6.861986 4.882240 8.273766 3.152448 43 H 7.557578 1.079923 9.796757 2.941684 8.488378 44 H 3.135873 8.551682 5.751245 8.775018 1.080506 45 H 9.162991 2.726934 11.317273 2.161999 9.694896 46 H 7.454921 4.031106 8.803339 2.146696 7.218858 47 H 10.969183 5.068158 13.169609 3.406309 11.139332 48 H 9.610268 5.890341 11.100747 3.406712 9.086207 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407681 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455584 2.455183 1.437942 32 H 6.805508 6.152553 8.075687 7.531570 8.391764 33 H 5.792716 4.971660 6.892155 6.215976 7.073033 34 H 7.002941 6.439678 8.235323 7.760954 8.568219 35 H 6.183870 4.662483 7.124312 5.845835 6.978323 36 H 7.651085 6.349440 8.708742 7.584982 8.678828 37 H 6.461445 5.534639 7.555077 6.775380 7.690716 38 H 6.962019 5.267239 7.824811 6.357194 7.560724 39 H 8.745053 6.945557 9.631533 8.025163 9.310938 40 H 11.157770 10.230830 12.393537 11.562802 12.578039 41 H 11.162446 9.422359 12.094513 10.502150 11.793638 42 H 9.287850 8.600847 10.443791 9.836345 10.691872 43 H 2.916093 4.304248 4.246768 5.302421 5.276891 44 H 9.947172 8.448661 10.720521 9.341146 10.442382 45 H 1.084503 3.404051 2.133948 3.875355 3.386131 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398662 3.329166 0.000000 34 H 9.946911 2.562138 1.782539 0.000000 35 H 8.226906 3.061650 4.269607 4.699687 0.000000 36 H 9.963399 2.502390 4.747985 4.521846 1.777480 37 H 9.003317 2.488096 4.909165 4.831488 1.774752 38 H 8.741200 4.038719 2.568012 3.507108 3.450681 39 H 10.467928 4.301059 4.513785 4.670733 3.444612 40 H 13.943079 4.520719 6.127513 4.696265 6.453731 41 H 12.943852 5.785752 6.577198 6.217362 5.484672 42 H 12.000917 4.678415 3.636459 2.534657 6.707173 43 H 6.618955 5.166569 4.632182 5.206701 5.932628 44 H 11.473231 6.864977 4.778306 5.186493 7.124814 45 H 4.587349 6.825801 5.997190 7.006954 6.639293 46 H 4.600700 5.592625 4.468096 5.939806 3.822101 47 H 2.674357 8.951052 7.786848 9.075390 8.139033 48 H 2.673183 8.068001 6.701643 8.300837 6.074221 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801231 0.000000 39 H 3.095571 4.632687 2.389882 0.000000 40 H 4.975490 6.200923 5.988353 4.955792 0.000000 41 H 4.460489 6.230148 4.724755 2.501791 4.297665 42 H 6.205212 6.991473 4.582161 5.346221 4.212505 43 H 6.842707 5.654934 6.600622 8.272141 9.365416 44 H 7.148525 8.296889 3.768043 4.598892 6.604823 45 H 7.950819 6.661164 7.482085 9.248868 11.196746 46 H 5.533363 4.945330 4.345957 5.923670 9.468853 47 H 9.689019 8.460596 8.859074 10.691137 13.301382 48 H 7.840473 7.199114 6.449701 8.003786 11.902853 41 42 43 44 45 41 H 0.000000 42 H 6.127861 0.000000 43 H 10.431206 7.513236 0.000000 44 H 5.502907 4.168881 9.341038 0.000000 45 H 11.600605 9.310684 2.267060 10.392974 0.000000 46 H 8.400482 8.022819 4.774072 7.655306 4.295411 47 H 13.147646 11.271458 4.702736 11.667789 2.461253 48 H 10.446529 10.256018 6.322296 9.330820 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6619055785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2336 1788. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000542 -0.000003411 -0.000002211 2 9 0.000000438 -0.000002401 -0.000000186 3 9 -0.000000390 0.000001258 0.000000608 4 8 -0.000000384 0.000001328 0.000000480 5 7 -0.000000169 -0.000001128 0.000002922 6 7 0.000000215 -0.000000407 -0.000001251 7 7 -0.000000531 -0.000000252 0.000003683 8 7 -0.000000520 -0.000001578 0.000004611 9 7 -0.000000563 0.000002653 -0.000001092 10 6 0.000000277 -0.000000063 0.000000500 11 6 0.000000228 -0.000000347 -0.000001440 12 6 0.000000215 -0.000001142 0.000001438 13 6 -0.000000242 0.000000328 0.000000048 14 6 -0.000000037 0.000000903 -0.000002787 15 6 0.000000405 -0.000000801 -0.000001638 16 6 0.000000228 -0.000000926 0.000000488 17 6 -0.000000453 0.000001962 0.000000639 18 6 0.000000168 -0.000001100 -0.000001908 19 6 -0.000000050 -0.000000583 0.000000019 20 6 -0.000000631 0.000002194 0.000000781 21 6 0.000000846 -0.000001854 0.000004231 22 6 0.000000890 -0.000002580 -0.000001852 23 6 0.000000018 0.000001043 0.000000595 24 6 0.000000209 -0.000000380 -0.000001588 25 6 0.000000019 0.000000702 0.000006036 26 6 0.000000397 -0.000001058 -0.000002104 27 6 -0.000000267 0.000001351 -0.000001086 28 6 -0.000000021 -0.000000497 -0.000001611 29 6 -0.000000551 0.000002072 -0.000000856 30 6 -0.000000079 0.000001264 -0.000001443 31 6 -0.000000160 0.000002305 -0.000001293 32 1 0.000000448 -0.000001479 -0.000001919 33 1 0.000000169 -0.000001425 0.000001678 34 1 0.000000393 -0.000002627 0.000000978 35 1 -0.000000256 0.000002031 -0.000002382 36 1 -0.000000176 0.000001491 -0.000002721 37 1 0.000000090 0.000000677 -0.000004052 38 1 -0.000000438 0.000001597 0.000001929 39 1 -0.000000574 0.000002918 0.000000879 40 1 0.000000376 -0.000001606 0.000000125 41 1 -0.000000763 0.000003487 0.000001006 42 1 0.000000281 -0.000003147 0.000003499 43 1 0.000000957 -0.000003713 -0.000002074 44 1 -0.000000627 0.000001000 0.000006205 45 1 0.000000633 -0.000002433 -0.000002388 46 1 -0.000000279 0.000001974 -0.000000736 47 1 0.000000372 -0.000001010 -0.000002178 48 1 -0.000000655 0.000003413 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 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 0.000000472 RMS 0.000000083 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= 1.05D-11 DEPred=-1.01D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.34741864D-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: 0.25664 0.74336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 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 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 -0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89919 A23 1.87773 0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 0.00000 2.13222 A28 2.11551 -0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90304 0.00000 -0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 -0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.442669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550568 2.613070 2 9 0 -3.555507 -0.924488 1.740377 3 9 0 -6.938737 -0.986769 -1.491329 4 8 0 -0.783483 0.306931 -1.221746 5 7 0 -2.203938 2.004667 0.784549 6 7 0 1.569242 -1.036891 0.238654 7 7 0 -1.994785 2.742636 -0.325231 8 7 0 -3.829913 3.466266 0.764792 9 7 0 8.696928 0.780188 -1.731238 10 6 0 -1.506683 -0.179444 -0.116630 11 6 0 -0.867547 -1.537790 0.291042 12 6 0 -1.387868 0.834096 1.047018 13 6 0 -2.976268 -0.397500 -0.489792 14 6 0 -0.783497 -2.491113 -0.903667 15 6 0 0.498765 -1.349440 0.899632 16 6 0 -3.934638 -0.764443 0.453134 17 6 0 -3.420281 -0.237476 -1.803047 18 6 0 2.669160 -0.932607 1.066611 19 6 0 -5.270055 -0.968567 0.152859 20 6 0 -4.752034 -0.433276 -2.158132 21 6 0 -3.306795 2.438561 1.412949 22 6 0 2.416284 -1.173658 2.389637 23 6 0 -5.651810 -0.795553 -1.168961 24 6 0 3.973952 -0.574158 0.479412 25 6 0 -2.993637 3.608027 -0.292566 26 6 0 5.158129 -0.666406 1.223085 27 6 0 4.034349 -0.132026 -0.848474 28 6 0 6.375398 -0.316929 0.660532 29 6 0 5.247169 0.218460 -1.422409 30 6 0 6.421052 0.127679 -0.666449 31 6 0 7.681720 0.489103 -1.256167 32 1 0 -1.519436 -1.969352 1.057738 33 1 0 -0.343559 1.144351 1.131947 34 1 0 -1.718979 0.407371 1.993646 35 1 0 -0.125217 -2.073267 -1.666056 36 1 0 -1.773571 -2.651022 -1.336568 37 1 0 -0.383523 -3.455335 -0.583046 38 1 0 -1.026597 1.241771 -1.341648 39 1 0 -2.695068 0.039476 -2.559113 40 1 0 -5.980301 -1.249134 0.920341 41 1 0 -5.093598 -0.310067 -3.178662 42 1 0 -3.674871 1.985498 2.323011 43 1 0 3.095590 -1.143322 3.228599 44 1 0 -3.115178 4.364804 -1.054149 45 1 0 5.135389 -1.024925 2.246361 46 1 0 3.117499 -0.064819 -1.422000 47 1 0 7.289596 -0.391515 1.238415 48 1 0 5.290840 0.562794 -2.449552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531226 4.239656 6.295513 0.000000 5 N 4.975514 3.364564 6.045381 2.987511 0.000000 6 N 2.561245 5.341429 8.682226 3.077976 4.877086 7 N 5.885793 4.488918 6.301659 2.864202 1.349057 8 N 7.045062 4.506194 5.880850 4.817517 2.186425 9 N 9.345236 12.848354 15.737018 9.505880 11.254218 10 C 3.802583 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569806 2.876112 6.369529 2.406340 1.450895 13 C 4.990132 2.363660 4.129343 2.416669 2.826808 14 C 3.953227 4.138759 6.363598 2.816065 5.007971 15 C 1.744557 4.162278 7.820783 2.981269 4.309046 16 C 5.225260 1.351425 3.585384 3.725968 3.282244 17 C 6.219613 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261031 9.942720 4.323630 5.696862 19 C 6.536646 2.337056 2.342687 4.862691 4.317433 20 C 7.373751 4.107473 2.352159 4.144167 4.593009 21 C 5.820248 3.388092 5.775701 4.225230 1.341433 22 C 1.715280 6.012147 10.129820 5.047052 5.833054 23 C 7.480530 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642350 11.096884 5.128687 6.701476 25 C 7.009133 4.999224 6.173572 4.079877 2.086759 26 C 4.698481 8.732792 12.401808 6.498256 7.843914 27 C 4.972886 8.058291 11.025083 4.852166 6.793265 28 C 6.073749 10.007900 13.503532 7.428441 8.888768 29 C 6.290309 9.423197 12.245555 6.034637 7.973719 30 C 6.755955 10.316569 13.431544 7.228126 8.945331 31 C 8.189651 11.715493 14.696641 8.467232 10.207238 32 H 2.789400 2.388163 6.068940 3.304411 4.041782 33 H 3.266428 3.868707 7.410777 2.536666 2.078904 34 H 3.217483 2.282724 6.429195 3.350222 2.061178 35 H 4.400460 4.968940 6.901815 2.509196 5.191926 36 H 4.818614 3.952696 5.428869 3.121369 5.134179 37 H 3.891808 4.675999 7.063259 3.836997 5.915729 38 H 5.159595 4.537283 6.319983 0.973348 2.547324 39 H 6.418940 4.489454 4.494670 2.348243 3.909382 40 H 6.954114 2.580209 2.608369 5.832392 4.986640 41 H 8.326054 5.190393 2.590282 4.773604 5.423575 42 H 5.677804 2.970140 5.834071 4.872681 2.128586 43 H 2.451421 6.819075 11.090083 6.079145 6.630853 44 H 7.964983 5.998322 6.591666 4.683079 3.127525 45 H 4.424148 8.706192 12.639474 6.988179 8.073478 46 H 4.904783 7.434290 10.098648 3.923769 6.121220 47 H 6.774657 10.869788 14.500044 8.468460 9.801779 48 H 7.116452 9.900776 12.364541 6.202449 8.289156 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050257 2.253771 0.000000 9 N 7.614865 10.960876 13.052468 0.000000 10 C 3.212905 2.969901 4.411973 10.375045 0.000000 11 C 2.488290 4.469061 5.834435 10.046982 1.555569 12 C 3.591455 2.427744 3.601604 10.460628 1.547727 13 C 4.647700 3.294062 4.151070 11.797951 1.531821 14 C 2.992497 5.403142 6.895997 10.063039 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534463 16 C 5.514791 4.082705 4.243465 12.911771 2.561604 17 C 5.450041 3.618984 4.525406 12.160081 2.551318 18 C 1.380655 6.098936 7.853606 6.862624 4.405109 19 C 6.840177 4.972825 4.702788 14.201570 3.854647 20 C 6.787301 4.587850 4.959861 13.510341 3.842455 21 C 6.101924 2.198886 1.322852 12.519005 3.526183 22 C 2.315797 6.493489 7.948836 7.761805 4.760201 23 C 7.360925 5.157955 5.022133 14.445948 4.320771 24 C 2.460633 6.875638 8.792427 5.387739 5.527063 25 C 6.532789 1.321996 1.355529 12.113454 4.072704 26 C 3.739850 8.073601 9.903227 4.831538 6.815548 27 C 2.842073 6.699845 8.797554 4.832293 5.589355 28 C 4.878059 8.966194 10.884475 3.509093 7.921495 29 C 4.226367 7.747332 9.885621 3.508811 6.890421 30 C 5.071045 8.819339 10.875518 2.595989 7.952711 31 C 6.474993 9.978968 12.060906 1.158047 9.282901 32 H 3.328711 4.933699 5.913549 10.941319 2.140811 33 H 3.035556 2.721108 4.204849 9.490040 2.159684 34 H 3.997285 3.302533 3.914456 11.068192 2.200610 35 H 2.751942 5.337229 7.093674 9.272363 2.809935 36 H 4.032511 5.492111 6.787154 11.025440 2.769147 37 H 3.215175 6.409172 7.848747 10.085266 3.494352 38 H 3.798425 2.055015 4.152595 9.742268 1.936750 39 H 5.212524 3.575990 4.907047 11.446031 2.725052 40 H 7.583228 5.776679 5.184917 15.052245 4.715167 41 H 7.523281 5.202279 5.604322 13.909073 4.717950 42 H 6.401571 3.226319 2.155171 13.074828 3.916614 43 H 3.358696 7.324090 8.676476 7.724951 5.770662 44 H 7.265910 2.101911 2.150991 12.362596 4.910844 45 H 4.092485 8.464454 10.136197 5.635982 7.100401 46 H 2.469776 5.934658 8.094267 5.651521 4.806266 47 H 5.842814 9.923085 11.779230 3.488884 8.902564 48 H 4.861659 7.895871 10.097043 3.487789 7.224940 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840832 4.494067 17 C 3.548588 3.660852 1.395490 3.583350 4.888748 18 C 3.670975 4.425055 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854236 5.829410 20 C 4.723096 4.816308 2.436798 4.643023 6.144930 21 C 4.797914 2.527942 3.431168 6.002952 5.393953 22 C 3.914108 4.506138 6.162236 4.777043 2.434727 23 C 5.056846 5.074201 2.788950 5.161955 6.512713 24 C 4.940059 5.572654 7.019695 5.312339 3.585327 25 C 5.598240 3.473855 4.010417 6.515955 6.180184 26 C 6.159285 6.718080 8.317132 6.569289 4.720258 27 C 5.225252 5.824665 7.024805 5.364697 4.127751 28 C 7.354405 7.857642 9.422494 7.643531 5.971437 29 C 6.588633 7.106391 8.299042 6.631727 5.513395 30 C 7.537523 8.025848 9.413641 7.669411 6.301427 31 C 8.921442 9.363819 10.722225 8.981416 7.721564 32 H 1.095001 2.806554 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642436 34 H 2.721663 1.089878 2.897595 4.203661 3.033420 35 H 2.160560 4.172268 3.510026 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685905 3.766344 3.750258 39 H 3.735102 3.917190 2.133568 3.577497 4.908419 40 H 5.159418 5.044436 3.426072 5.645910 6.479875 41 H 5.604075 5.735670 3.423559 5.339432 6.999092 42 H 4.942017 2.860816 3.752145 6.229892 5.528748 43 H 4.948869 5.363849 7.158920 5.825760 3.494292 44 H 6.457709 4.456949 4.797638 7.243133 7.037785 45 H 6.334157 6.888198 8.583658 6.863352 4.839140 46 H 4.580912 5.215596 6.173629 4.623131 3.728001 47 H 8.291589 8.765680 10.410317 8.612296 6.866424 48 H 7.060385 7.543524 8.550316 6.972351 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402156 4.185294 6.869991 4.129254 4.805079 22 C 6.652196 7.247105 1.368375 8.007812 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910922 7.745815 1.475049 9.258178 9.116979 25 C 4.534318 4.153489 7.384578 5.130857 4.785857 26 C 9.125834 9.106623 2.508050 10.487312 10.473696 27 C 8.099314 7.516238 2.484395 9.395446 8.888559 28 C 10.321827 10.101032 3.778909 11.674714 11.479466 29 C 9.422809 8.687776 3.763815 10.700584 10.047393 30 C 10.454169 9.913477 4.266661 11.770939 11.286170 31 C 11.808169 11.139184 5.704586 13.109486 12.500502 32 H 2.765963 3.846647 4.315004 3.985915 4.811552 33 H 4.123121 4.471001 3.659850 5.449165 5.722602 34 H 2.942018 4.210123 4.680887 4.229875 5.209930 35 H 4.551447 3.774432 4.071501 5.567600 4.933472 36 H 3.381187 2.958793 5.335361 4.156254 3.803236 37 H 4.574384 4.589653 4.290034 5.532068 5.540544 38 H 3.962680 2.851453 4.917952 5.012592 4.165490 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335580 4.693697 7.095112 3.997583 5.204939 43 H 7.567751 8.282185 2.213693 8.914860 9.544959 44 H 5.408566 4.672784 8.125193 5.877517 5.188414 45 H 9.249265 9.498277 2.735437 10.614104 10.840237 46 H 7.330637 6.551151 2.673433 8.581842 7.912471 47 H 11.257849 11.134436 4.655182 12.619677 12.511559 48 H 9.761997 8.771660 4.633878 10.984085 10.096356 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756559 8.826139 0.000000 24 C 7.934560 2.536669 9.768390 0.000000 25 C 2.091530 7.702336 5.217803 8.162960 0.000000 26 C 9.018415 3.022559 11.072188 1.401369 9.328412 27 C 8.100268 3.766762 9.714147 1.400860 7.980578 28 C 10.094737 4.404358 12.174968 2.421965 10.202573 29 C 9.281077 4.948090 10.948981 2.422034 8.982015 30 C 10.212496 5.203009 12.118534 2.791751 10.044351 31 C 11.474843 6.616757 13.395557 4.229693 11.163309 32 H 4.769751 4.230482 4.838647 5.697222 5.924841 33 H 3.245722 3.817288 6.102043 4.692544 3.888682 34 H 2.642746 4.444869 5.188089 5.972082 4.134697 35 H 6.321337 4.870028 5.694109 4.863491 6.510868 36 H 5.984520 5.798456 4.302510 6.375356 6.461748 37 H 6.875139 4.677800 5.930648 5.330814 7.535792 38 H 3.770864 5.622296 5.056985 5.623108 3.250998 39 H 4.680502 7.217184 3.372257 7.354251 4.238035 40 H 4.581418 8.524504 2.163060 9.986849 5.829521 41 H 5.641854 9.388827 2.141541 9.781191 5.300080 42 H 1.081185 6.861988 4.882254 8.273765 3.152447 43 H 7.557580 1.079923 9.796759 2.941683 8.488381 44 H 3.135873 8.551684 5.751258 8.775017 1.080506 45 H 9.163012 2.726936 11.317274 2.161998 9.694919 46 H 7.454891 4.031104 8.803339 2.146696 7.218823 47 H 10.969197 5.068158 13.169612 3.406309 11.139350 48 H 9.610241 5.890338 11.100748 3.406711 9.086176 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805505 6.152556 8.075685 7.531573 8.391765 33 H 5.792730 4.971648 6.892166 6.215967 7.073034 34 H 7.002955 6.439672 8.235335 7.760949 8.568223 35 H 6.183861 4.662494 7.124305 5.845845 6.978325 36 H 7.651078 6.349450 8.708737 7.584991 8.678830 37 H 6.461435 5.534657 7.555070 6.775396 7.690720 38 H 6.962028 5.267230 7.824819 6.357187 7.560726 39 H 8.745056 6.945557 9.631536 8.025164 9.310940 40 H 11.157771 10.230829 12.393539 11.562802 12.578040 41 H 11.162449 9.422361 12.094516 10.502153 11.793642 42 H 9.287859 8.600832 10.443798 9.836330 10.691868 43 H 2.916094 4.304244 4.246768 5.302416 5.276888 44 H 9.947185 8.448640 10.720531 9.341125 10.442377 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398663 3.329165 0.000000 34 H 9.946914 2.562138 1.782539 0.000000 35 H 8.226908 3.061649 4.269608 4.699687 0.000000 36 H 9.963402 2.502391 4.747984 4.521844 1.777480 37 H 9.003322 2.488095 4.909166 4.831488 1.774752 38 H 8.741201 4.038719 2.568015 3.507107 3.450681 39 H 10.467930 4.301059 4.513787 4.670729 3.444614 40 H 13.943080 4.520720 6.127512 4.696260 6.453732 41 H 12.943855 5.785753 6.577199 6.217358 5.484675 42 H 12.000911 4.678424 3.636455 2.534656 6.707181 43 H 6.618952 5.166569 4.632186 5.206710 5.932625 44 H 11.473224 6.864983 4.778306 5.186492 7.124819 45 H 4.587350 6.825794 5.997212 7.006975 6.639277 46 H 4.600700 5.592631 4.468071 5.939791 3.822125 47 H 2.674357 8.951048 7.786865 9.075407 8.139023 48 H 2.673183 8.068005 6.701626 8.300827 6.074237 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801231 0.000000 39 H 3.095569 4.632687 2.389881 0.000000 40 H 4.975490 6.200921 5.988354 4.955792 0.000000 41 H 4.460488 6.230148 4.724755 2.501792 4.297665 42 H 6.205222 6.991481 4.582163 5.346228 4.212521 43 H 6.842707 5.654933 6.600625 8.272143 9.365418 44 H 7.148530 8.296894 3.768045 4.598899 6.604835 45 H 7.950805 6.661143 7.482098 9.248870 11.196748 46 H 5.533382 4.945361 4.345937 5.923669 9.468851 47 H 9.689009 8.460583 8.859086 10.691141 13.301385 48 H 7.840488 7.199138 6.449688 8.003786 11.902852 41 42 43 44 45 41 H 0.000000 42 H 6.127872 0.000000 43 H 10.431208 7.513238 0.000000 44 H 5.502919 4.168881 9.341040 0.000000 45 H 11.600606 9.310704 2.267067 10.392998 0.000000 46 H 8.400483 8.022793 4.774067 7.655269 4.295411 47 H 13.147649 11.271472 4.702737 11.667808 2.461254 48 H 10.446532 10.255994 6.322290 9.330786 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612624441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 243. 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 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000810 -0.000003164 -0.000002013 2 9 0.000000492 -0.000002424 -0.000000152 3 9 -0.000000324 0.000001275 0.000000618 4 8 -0.000000321 0.000001388 0.000000662 5 7 0.000000020 -0.000001145 0.000003196 6 7 0.000000109 -0.000000200 -0.000001624 7 7 -0.000000255 0.000000273 0.000003919 8 7 -0.000000096 -0.000001392 0.000005189 9 7 -0.000000496 0.000002732 -0.000001105 10 6 -0.000000031 -0.000000028 0.000000254 11 6 0.000000185 -0.000000440 -0.000001571 12 6 0.000000201 -0.000001402 0.000001476 13 6 -0.000000127 0.000000334 0.000000320 14 6 -0.000000045 0.000001024 -0.000002746 15 6 0.000000311 -0.000001072 -0.000001618 16 6 0.000000200 -0.000000861 0.000000147 17 6 -0.000000394 0.000001929 0.000000722 18 6 0.000000300 -0.000001143 -0.000001615 19 6 0.000000117 -0.000000609 0.000000244 20 6 -0.000000507 0.000002265 0.000000739 21 6 0.000000170 -0.000001957 0.000003934 22 6 0.000000657 -0.000002760 -0.000001877 23 6 -0.000000227 0.000000988 0.000000557 24 6 0.000000161 -0.000000316 -0.000001584 25 6 -0.000000363 0.000000206 0.000005343 26 6 0.000000458 -0.000001065 -0.000001945 27 6 -0.000000182 0.000001307 -0.000001180 28 6 0.000000158 -0.000000266 -0.000001952 29 6 -0.000000250 0.000002047 -0.000000888 30 6 -0.000000119 0.000001275 -0.000001371 31 6 -0.000000485 0.000002090 -0.000001143 32 1 0.000000424 -0.000001436 -0.000001926 33 1 0.000000209 -0.000001424 0.000001598 34 1 0.000000459 -0.000002587 0.000001028 35 1 -0.000000262 0.000002009 -0.000002399 36 1 -0.000000137 0.000001485 -0.000002696 37 1 0.000000111 0.000000662 -0.000004028 38 1 -0.000000430 0.000001553 0.000001888 39 1 -0.000000644 0.000002907 0.000000825 40 1 0.000000320 -0.000001603 0.000000069 41 1 -0.000000776 0.000003487 0.000000988 42 1 0.000000423 -0.000003146 0.000003431 43 1 0.000000883 -0.000003742 -0.000002082 44 1 -0.000000589 0.000001020 0.000006221 45 1 0.000000613 -0.000002337 -0.000002393 46 1 -0.000000365 0.000001896 -0.000000769 47 1 0.000000303 -0.000000938 -0.000002161 48 1 -0.000000668 0.000003306 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000077 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 1.68D-11 DEPred=-2.44D-11 R=-6.89D-01 Trust test=-6.89D-01 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.69561085D-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: 0.38293 0.61707 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 -0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 0.00000 -0.00000 0.00000 0.00000 2.63072 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 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.527779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550570 2.613069 2 9 0 -3.555509 -0.924493 1.740375 3 9 0 -6.938735 -0.986765 -1.491334 4 8 0 -0.783482 0.306935 -1.221741 5 7 0 -2.203941 2.004667 0.784556 6 7 0 1.569243 -1.036891 0.238653 7 7 0 -1.994783 2.742640 -0.325221 8 7 0 -3.829920 3.466260 0.764793 9 7 0 8.696929 0.780183 -1.731243 10 6 0 -1.506683 -0.179443 -0.116628 11 6 0 -0.867547 -1.537789 0.291042 12 6 0 -1.387870 0.834095 1.047023 13 6 0 -2.976267 -0.397499 -0.489792 14 6 0 -0.783496 -2.491110 -0.903669 15 6 0 0.498765 -1.349439 0.899632 16 6 0 -3.934638 -0.764444 0.453132 17 6 0 -3.420279 -0.237471 -1.803046 18 6 0 2.669161 -0.932607 1.066610 19 6 0 -5.270055 -0.968568 0.152856 20 6 0 -4.752032 -0.433270 -2.158133 21 6 0 -3.306802 2.438555 1.412950 22 6 0 2.416286 -1.173660 2.389636 23 6 0 -5.651809 -0.795550 -1.168965 24 6 0 3.973953 -0.574159 0.479410 25 6 0 -2.993638 3.608028 -0.292558 26 6 0 5.158128 -0.666388 1.223089 27 6 0 4.034352 -0.132047 -0.848482 28 6 0 6.375397 -0.316912 0.660535 29 6 0 5.247172 0.218438 -1.422417 30 6 0 6.421053 0.127676 -0.666453 31 6 0 7.681721 0.489099 -1.256171 32 1 0 -1.519435 -1.969352 1.057737 33 1 0 -0.343561 1.144350 1.131954 34 1 0 -1.718982 0.407368 1.993649 35 1 0 -0.125217 -2.073262 -1.666057 36 1 0 -1.773571 -2.651017 -1.336570 37 1 0 -0.383523 -3.455332 -0.583050 38 1 0 -1.026595 1.241775 -1.341641 39 1 0 -2.695066 0.039484 -2.559111 40 1 0 -5.980302 -1.249137 0.920336 41 1 0 -5.093594 -0.310057 -3.178664 42 1 0 -3.674883 1.985487 2.323009 43 1 0 3.095592 -1.143326 3.228598 44 1 0 -3.115177 4.364807 -1.054140 45 1 0 5.135387 -1.024890 2.246371 46 1 0 3.117504 -0.064854 -1.422012 47 1 0 7.289593 -0.391483 1.238423 48 1 0 5.290845 0.562757 -2.449566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445129 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531225 4.239656 6.295513 0.000000 5 N 4.975515 3.364566 6.045380 2.987511 0.000000 6 N 2.561245 5.341430 8.682226 3.077975 4.877088 7 N 5.885792 4.488922 6.301662 2.864203 1.349057 8 N 7.045063 4.506193 5.880840 4.817514 2.186425 9 N 9.345236 12.848357 15.737016 9.505880 11.254224 10 C 3.802582 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387171 3.818180 12 C 3.569806 2.876113 6.369528 2.406341 1.450895 13 C 4.990133 2.363660 4.129343 2.416668 2.826809 14 C 3.953228 4.138757 6.363597 2.816065 5.007971 15 C 1.744557 4.162279 7.820784 2.981268 4.309047 16 C 5.225261 1.351425 3.585384 3.725968 3.282245 17 C 6.219614 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261034 9.942720 4.323628 5.696864 19 C 6.536649 2.337056 2.342687 4.862691 4.317433 20 C 7.373752 4.107473 2.352159 4.144167 4.593008 21 C 5.820250 3.388090 5.775692 4.225228 1.341433 22 C 1.715280 6.012150 10.129821 5.047051 5.833055 23 C 7.480532 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642353 11.096884 5.128686 6.701479 25 C 7.009133 4.999226 6.173571 4.079876 2.086759 26 C 4.698480 8.732793 12.401808 6.498252 7.843908 27 C 4.972887 8.058296 11.025083 4.852170 6.793280 28 C 6.073749 10.007901 13.503531 7.428438 8.888764 29 C 6.290309 9.423202 12.245554 6.034640 7.973733 30 C 6.755955 10.316572 13.431543 7.228126 8.945336 31 C 8.189651 11.715496 14.696639 8.467232 10.207243 32 H 2.789400 2.388162 6.068942 3.304411 4.041782 33 H 3.266427 3.868707 7.410777 2.536667 2.078904 34 H 3.217485 2.282724 6.429194 3.350222 2.061178 35 H 4.400460 4.968939 6.901814 2.509197 5.191926 36 H 4.818615 3.952693 5.428868 3.121369 5.134178 37 H 3.891808 4.675997 7.063258 3.836997 5.915729 38 H 5.159593 4.537284 6.319984 0.973348 2.547323 39 H 6.418940 4.489454 4.494670 2.348242 3.909380 40 H 6.954117 2.580209 2.608369 5.832392 4.986640 41 H 8.326055 5.190393 2.590282 4.773604 5.423574 42 H 5.677809 2.970134 5.834058 4.872678 2.128586 43 H 2.451421 6.819079 11.090085 6.079144 6.630856 44 H 7.964982 5.998325 6.591666 4.683078 3.127525 45 H 4.424148 8.706192 12.639474 6.988173 8.073465 46 H 4.904784 7.434297 10.098647 3.923777 6.121244 47 H 6.774657 10.869787 14.500043 8.468455 9.801770 48 H 7.116452 9.900782 12.364540 6.202454 8.289177 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050258 2.253771 0.000000 9 N 7.614865 10.960878 13.052477 0.000000 10 C 3.212906 2.969902 4.411970 10.375046 0.000000 11 C 2.488290 4.469062 5.834433 10.046981 1.555569 12 C 3.591458 2.427744 3.601604 10.460633 1.547727 13 C 4.647700 3.294065 4.151065 11.797951 1.531821 14 C 2.992497 5.403143 6.895993 10.063037 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534463 16 C 5.514792 4.082709 4.243460 12.911772 2.561604 17 C 5.450040 3.618987 4.525398 12.160079 2.551318 18 C 1.380655 6.098936 7.853610 6.862625 4.405109 19 C 6.840177 4.972829 4.702782 14.201571 3.854647 20 C 6.787301 4.587852 4.959851 13.510339 3.842455 21 C 6.101927 2.198886 1.322852 12.519014 3.526180 22 C 2.315797 6.493488 7.948840 7.761806 4.760201 23 C 7.360925 5.157958 5.022124 14.445946 4.320771 24 C 2.460633 6.875638 8.792431 5.387740 5.527064 25 C 6.532789 1.321996 1.355529 12.113459 4.072704 26 C 3.739851 8.073591 9.903223 4.831538 6.815546 27 C 2.842072 6.699858 8.797570 4.832293 5.589359 28 C 4.878060 8.966185 10.884472 3.509093 7.921494 29 C 4.226366 7.747344 9.885637 3.508811 6.890425 30 C 5.071045 8.819341 10.875525 2.595989 7.952712 31 C 6.474993 9.978970 12.060914 1.158047 9.282902 32 H 3.328711 4.933701 5.913547 10.941319 2.140811 33 H 3.035559 2.721107 4.204850 9.490047 2.159684 34 H 3.997289 3.302533 3.914456 11.068199 2.200610 35 H 2.751941 5.337231 7.093671 9.272360 2.809935 36 H 4.032510 5.492113 6.787148 11.025438 2.769146 37 H 3.215175 6.409173 7.848744 10.085264 3.494352 38 H 3.798424 2.055016 4.152593 9.742268 1.936751 39 H 5.212523 3.575992 4.907039 11.446028 2.725052 40 H 7.583229 5.776682 5.184912 15.052247 4.715167 41 H 7.523280 5.202281 5.604311 13.909069 4.717950 42 H 6.401574 3.226319 2.155171 13.074840 3.916610 43 H 3.358696 7.324089 8.676481 7.724953 5.770662 44 H 7.265909 2.101911 2.150991 12.362599 4.910844 45 H 4.092488 8.464437 10.136184 5.635982 7.100397 46 H 2.469773 5.934683 8.094294 5.651521 4.806274 47 H 5.842816 9.923071 11.779222 3.488884 8.902561 48 H 4.861658 7.895892 10.097068 3.487790 7.224946 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840831 4.494068 17 C 3.548588 3.660851 1.395490 3.583349 4.888748 18 C 3.670975 4.425057 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854234 5.829411 20 C 4.723097 4.816308 2.436798 4.643023 6.144930 21 C 4.797912 2.527942 3.431163 6.002949 5.393954 22 C 3.914108 4.506140 6.162237 4.777043 2.434727 23 C 5.056847 5.074201 2.788950 5.161954 6.512714 24 C 4.940059 5.572657 7.019695 5.312338 3.585327 25 C 5.598240 3.473855 4.010417 6.515955 6.180184 26 C 6.159287 6.718076 8.317130 6.569293 4.720259 27 C 5.225250 5.824677 7.024807 5.364689 4.127750 28 C 7.354406 7.857640 9.422492 7.643535 5.971438 29 C 6.588631 7.106402 8.299043 6.631720 5.513394 30 C 7.537523 8.025853 9.413642 7.669410 6.301427 31 C 8.921441 9.363824 10.722225 8.981414 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642437 34 H 2.721663 1.089878 2.897595 4.203661 3.033422 35 H 2.160560 4.172269 3.510025 1.090488 2.737888 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722419 38 H 3.227527 2.449987 2.685905 3.766344 3.750256 39 H 3.735102 3.917189 2.133568 3.577498 4.908418 40 H 5.159418 5.044436 3.426072 5.645908 6.479877 41 H 5.604076 5.735669 3.423559 5.339432 6.999093 42 H 4.942014 2.860816 3.752137 6.229886 5.528750 43 H 4.948869 5.363851 7.158921 5.825760 3.494292 44 H 6.457709 4.456949 4.797639 7.243133 7.037785 45 H 6.334160 6.888189 8.583655 6.863362 4.839142 46 H 4.580909 5.215616 6.173633 4.623116 3.728000 47 H 8.291590 8.765674 10.410314 8.612303 6.866425 48 H 7.060383 7.543540 8.550318 6.972339 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767527 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402151 4.185286 6.869995 4.129247 4.805070 22 C 6.652198 7.247105 1.368375 8.007814 8.521453 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745814 1.475049 9.258179 9.116978 25 C 4.534319 4.153487 7.384579 5.130857 4.785855 26 C 9.125834 9.106621 2.508050 10.487312 10.473695 27 C 8.099317 7.516238 2.484395 9.395448 8.888558 28 C 10.321827 10.101030 3.778909 11.674714 11.479464 29 C 9.422812 8.687775 3.763815 10.700586 10.047391 30 C 10.454171 9.913475 4.266661 11.770940 11.286168 31 C 11.808170 11.139182 5.704587 13.109487 12.500500 32 H 2.765964 3.846649 4.315004 3.985917 4.811554 33 H 4.123121 4.471001 3.659853 5.449165 5.722602 34 H 2.942017 4.210122 4.680891 4.229874 5.209929 35 H 4.551446 3.774432 4.071500 5.567599 4.933471 36 H 3.381184 2.958793 5.335361 4.156252 3.803235 37 H 4.574382 4.589653 4.290035 5.532066 5.540544 38 H 3.962681 2.851453 4.917950 5.012593 4.165491 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335571 4.693687 7.095119 3.997571 5.204927 43 H 7.567754 8.282185 2.213693 8.914863 9.544959 44 H 5.408568 4.672784 8.125192 5.877518 5.188414 45 H 9.249264 9.498275 2.735438 10.614104 10.840236 46 H 7.330642 6.551152 2.673433 8.581845 7.912471 47 H 11.257848 11.134433 4.655182 12.619677 12.511557 48 H 9.762000 8.771660 4.633878 10.984086 10.096354 21 22 23 24 25 21 C 0.000000 22 C 6.837818 0.000000 23 C 4.756550 8.826140 0.000000 24 C 7.934566 2.536669 9.768389 0.000000 25 C 2.091530 7.702336 5.217802 8.162961 0.000000 26 C 9.018412 3.022558 11.072187 1.401369 9.328403 27 C 8.100285 3.766763 9.714147 1.400860 7.980592 28 C 10.094736 4.404358 12.174967 2.421965 10.202566 29 C 9.281094 4.948091 10.948981 2.422034 8.982029 30 C 10.212504 5.203010 12.118533 2.791751 10.044354 31 C 11.474852 6.616757 13.395556 4.229693 11.163312 32 H 4.769749 4.230482 4.838649 5.697222 5.924841 33 H 3.245724 3.817288 6.102043 4.692549 3.888682 34 H 2.642746 4.444873 5.188088 5.972087 4.134697 35 H 6.321334 4.870027 5.694108 4.863490 6.510868 36 H 5.984514 5.798457 4.302508 6.375355 6.461747 37 H 6.875135 4.677801 5.930647 5.330814 7.535791 38 H 3.770861 5.622294 5.056986 5.623106 3.250997 39 H 4.680495 7.217183 3.372257 7.354249 4.238032 40 H 4.581412 8.524507 2.163060 9.986851 5.829522 41 H 5.641844 9.388827 2.141541 9.781189 5.300077 42 H 1.081185 6.861995 4.882241 8.273773 3.152447 43 H 7.557586 1.079923 9.796761 2.941684 8.488382 44 H 3.135873 8.551683 5.751258 8.775017 1.080506 45 H 9.163002 2.726934 11.317274 2.161999 9.694902 46 H 7.454917 4.031107 8.803340 2.146696 7.218849 47 H 10.969191 5.068157 13.169611 3.406309 11.139337 48 H 9.610264 5.890340 11.100747 3.406711 9.086199 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805506 6.152554 8.075686 7.531572 8.391765 33 H 5.792725 4.971664 6.892164 6.215981 7.073040 34 H 7.002954 6.439685 8.235335 7.760961 8.568229 35 H 6.183866 4.662484 7.124308 5.845837 6.978323 36 H 7.651083 6.349442 8.708740 7.584984 8.678828 37 H 6.461443 5.534646 7.555076 6.775386 7.690719 38 H 6.962021 5.267237 7.824813 6.357192 7.560725 39 H 8.745053 6.945556 9.631533 8.025163 9.310938 40 H 11.157772 10.230831 12.393539 11.562804 12.578041 41 H 11.162447 9.422359 12.094513 10.502150 11.793639 42 H 9.287860 8.600849 10.443801 9.836348 10.691878 43 H 2.916092 4.304247 4.246767 5.302419 5.276889 44 H 9.947174 8.448654 10.720522 9.341139 10.442378 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398669 3.329164 0.000000 34 H 9.946921 2.562138 1.782539 0.000000 35 H 8.226905 3.061649 4.269610 4.699688 0.000000 36 H 9.963400 2.502391 4.747984 4.521843 1.777480 37 H 9.003320 2.488095 4.909167 4.831489 1.774752 38 H 8.741201 4.038719 2.568015 3.507107 3.450682 39 H 10.467928 4.301061 4.513786 4.670729 3.444614 40 H 13.943081 4.520721 6.127512 4.696259 6.453730 41 H 12.943852 5.785756 6.577199 6.217357 5.484674 42 H 12.000923 4.678421 3.636458 2.534656 6.707177 43 H 6.618953 5.166569 4.632187 5.206714 5.932625 44 H 11.473227 6.864983 4.778305 5.186492 7.124819 45 H 4.587350 6.825798 5.997199 7.006968 6.639286 46 H 4.600700 5.592627 4.468097 5.939810 3.822107 47 H 2.674357 8.951050 7.786858 9.075404 8.139028 48 H 2.673183 8.068002 6.701647 8.300842 6.074224 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801232 0.000000 39 H 3.095570 4.632687 2.389881 0.000000 40 H 4.975488 6.200920 5.988355 4.955792 0.000000 41 H 4.460488 6.230148 4.724756 2.501792 4.297665 42 H 6.205214 6.991476 4.582160 5.346220 4.212510 43 H 6.842707 5.654933 6.600623 8.272142 9.365421 44 H 7.148529 8.296894 3.768044 4.598897 6.604837 45 H 7.950815 6.661159 7.482087 9.248867 11.196749 46 H 5.533368 4.945340 4.345952 5.923669 9.468854 47 H 9.689015 8.460593 8.859077 10.691137 13.301385 48 H 7.840476 7.199123 6.449698 8.003785 11.902854 41 42 43 44 45 41 H 0.000000 42 H 6.127860 0.000000 43 H 10.431209 7.513248 0.000000 44 H 5.502917 4.168881 9.341040 0.000000 45 H 11.600605 9.310698 2.267060 10.392979 0.000000 46 H 8.400482 8.022818 4.774072 7.655295 4.295411 47 H 13.147646 11.271470 4.702734 11.667792 2.461253 48 H 10.446529 10.256017 6.322294 9.330809 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612443822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2402 727. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000816 -0.000003173 -0.000001922 2 9 0.000000504 -0.000002418 -0.000000135 3 9 -0.000000307 0.000001278 0.000000621 4 8 -0.000000334 0.000001459 0.000000716 5 7 -0.000000041 -0.000001164 0.000003094 6 7 0.000000111 -0.000000211 -0.000001624 7 7 -0.000000243 0.000000191 0.000003861 8 7 -0.000000004 -0.000001250 0.000005430 9 7 -0.000000520 0.000002765 -0.000001083 10 6 -0.000000054 0.000000014 0.000000220 11 6 0.000000150 -0.000000449 -0.000001588 12 6 0.000000216 -0.000001452 0.000001446 13 6 -0.000000128 0.000000375 0.000000425 14 6 -0.000000042 0.000001033 -0.000002756 15 6 0.000000347 -0.000001079 -0.000001696 16 6 0.000000221 -0.000000846 0.000000085 17 6 -0.000000426 0.000001924 0.000000693 18 6 0.000000319 -0.000001179 -0.000001654 19 6 0.000000106 -0.000000607 0.000000245 20 6 -0.000000458 0.000002272 0.000000737 21 6 0.000000128 -0.000001942 0.000003946 22 6 0.000000640 -0.000002735 -0.000001880 23 6 -0.000000267 0.000000966 0.000000565 24 6 0.000000193 -0.000000300 -0.000001568 25 6 -0.000000386 0.000000066 0.000005240 26 6 0.000000359 -0.000001169 -0.000001969 27 6 -0.000000210 0.000001355 -0.000001078 28 6 0.000000200 -0.000000366 -0.000001898 29 6 -0.000000355 0.000002152 -0.000000932 30 6 -0.000000226 0.000001276 -0.000001304 31 6 -0.000000277 0.000002078 -0.000001255 32 1 0.000000410 -0.000001434 -0.000001920 33 1 0.000000198 -0.000001415 0.000001590 34 1 0.000000462 -0.000002599 0.000001036 35 1 -0.000000267 0.000002001 -0.000002389 36 1 -0.000000116 0.000001478 -0.000002680 37 1 0.000000120 0.000000660 -0.000004021 38 1 -0.000000425 0.000001533 0.000001878 39 1 -0.000000649 0.000002895 0.000000823 40 1 0.000000320 -0.000001597 0.000000067 41 1 -0.000000777 0.000003476 0.000000990 42 1 0.000000456 -0.000003115 0.000003412 43 1 0.000000873 -0.000003726 -0.000002078 44 1 -0.000000592 0.000001028 0.000006214 45 1 0.000000636 -0.000002409 -0.000002452 46 1 -0.000000376 0.000001976 -0.000000745 47 1 0.000000347 -0.000001015 -0.000002196 48 1 -0.000000655 0.000003401 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000043 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= 1.86D-11 DEPred=-2.53D-11 R=-7.38D-01 Trust test=-7.38D-01 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-5.08985581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62969 0.37031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 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 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 -0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 -0.00000 0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 -0.00000 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2.10572 A73 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 0.00000 -0.00000 0.00000 0.00000 2.08683 A76 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 -0.00000 -0.00000 0.00000 0.00000 2.09384 A78 2.08717 0.00000 -0.00000 0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 -0.00000 0.00000 2.10316 A80 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 0.00000 -0.00000 0.00000 -0.00000 2.09169 A84 3.14173 -0.00000 0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 -0.00000 0.00000 0.00000 0.00000 -3.13837 D3 -0.00613 0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 -0.00000 -0.00000 -0.00000 -0.00000 3.12661 D5 -2.90018 -0.00000 -0.00000 -0.00000 -0.00000 -2.90018 D6 -0.82131 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0.00000 -0.00406 D25 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D26 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13318 0.00000 0.00000 0.00000 0.00000 -3.13318 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 -0.92888 0.00000 0.00000 0.00000 0.00000 -0.92888 D31 1.22447 0.00000 0.00000 0.00000 0.00000 1.22447 D32 -3.00921 0.00000 0.00000 0.00000 0.00000 -3.00921 D33 -2.99496 0.00000 0.00000 0.00000 0.00000 -2.99496 D34 -0.84162 0.00000 0.00000 0.00000 0.00000 -0.84161 D35 1.20789 0.00000 0.00000 0.00000 0.00000 1.20789 D36 1.16506 0.00000 0.00000 0.00000 0.00000 1.16506 D37 -2.96478 0.00000 0.00000 0.00000 0.00000 -2.96478 D38 -0.91527 0.00000 0.00000 0.00000 0.00000 -0.91527 D39 1.29053 -0.00000 0.00000 0.00000 0.00000 1.29053 D40 -0.78989 0.00000 0.00000 0.00000 0.00000 -0.78989 D41 -2.90117 0.00000 0.00000 0.00000 0.00000 -2.90117 D42 -2.94490 -0.00000 0.00000 0.00000 0.00000 -2.94490 D43 1.25786 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0.00300 D80 -3.13697 -0.00000 -0.00000 0.00000 -0.00000 -3.13697 D81 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 0.00000 0.00000 0.00516 D86 -3.12664 0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D88 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95712 0.00000 0.00001 -0.00000 0.00000 -2.95711 D90 0.18454 0.00000 0.00001 -0.00000 0.00000 0.18455 D91 0.19263 0.00000 0.00001 -0.00000 0.00001 0.19263 D92 -2.94890 0.00000 0.00001 -0.00000 0.00001 -2.94889 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 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02108 0.00000 0.00000 -0.00000 0.00000 0.02108 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12058 0.00000 0.00000 -0.00000 0.00000 -3.12058 D105 3.13519 -0.00000 -0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D111 3.12437 0.00000 -0.00000 0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 -0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.321392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550567 2.613069 2 9 0 -3.555507 -0.924488 1.740375 3 9 0 -6.938736 -0.986767 -1.491332 4 8 0 -0.783482 0.306935 -1.221744 5 7 0 -2.203941 2.004666 0.784554 6 7 0 1.569243 -1.036892 0.238652 7 7 0 -1.994790 2.742637 -0.325226 8 7 0 -3.829918 3.466262 0.764801 9 7 0 8.696931 0.780183 -1.731239 10 6 0 -1.506683 -0.179442 -0.116630 11 6 0 -0.867547 -1.537789 0.291040 12 6 0 -1.387869 0.834096 1.047020 13 6 0 -2.976268 -0.397498 -0.489793 14 6 0 -0.783496 -2.491110 -0.903672 15 6 0 0.498765 -1.349439 0.899630 16 6 0 -3.934638 -0.764442 0.453132 17 6 0 -3.420280 -0.237473 -1.803048 18 6 0 2.669161 -0.932607 1.066610 19 6 0 -5.270055 -0.968566 0.152857 20 6 0 -4.752033 -0.433273 -2.158133 21 6 0 -3.306797 2.438557 1.412956 22 6 0 2.416284 -1.173657 2.389636 23 6 0 -5.651809 -0.795551 -1.168963 24 6 0 3.973953 -0.574159 0.479411 25 6 0 -2.993644 3.608025 -0.292558 26 6 0 5.158128 -0.666392 1.223089 27 6 0 4.034353 -0.132044 -0.848480 28 6 0 6.375397 -0.316916 0.660536 29 6 0 5.247173 0.218441 -1.422415 30 6 0 6.421054 0.127675 -0.666450 31 6 0 7.681722 0.489097 -1.256168 32 1 0 -1.519436 -1.969352 1.057735 33 1 0 -0.343560 1.144352 1.131948 34 1 0 -1.718978 0.407368 1.993648 35 1 0 -0.125217 -2.073262 -1.666059 36 1 0 -1.773570 -2.651018 -1.336572 37 1 0 -0.383521 -3.455332 -0.583052 38 1 0 -1.026598 1.241775 -1.341645 39 1 0 -2.695067 0.039479 -2.559113 40 1 0 -5.980301 -1.249134 0.920339 41 1 0 -5.093596 -0.310063 -3.178664 42 1 0 -3.674871 1.985492 2.323019 43 1 0 3.095589 -1.143321 3.228599 44 1 0 -3.115188 4.364802 -1.054140 45 1 0 5.135386 -1.024897 2.246370 46 1 0 3.117505 -0.064849 -1.422010 47 1 0 7.289593 -0.391490 1.238424 48 1 0 5.290846 0.562761 -2.449563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531225 4.239656 6.295513 0.000000 5 N 4.975511 3.364561 6.045380 2.987512 0.000000 6 N 2.561245 5.341430 8.682227 3.077977 4.877089 7 N 5.885791 4.488914 6.301655 2.864203 1.349057 8 N 7.045057 4.506188 5.880846 4.817518 2.186425 9 N 9.345236 12.848356 15.737018 9.505882 11.254225 10 C 3.802581 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569803 2.876112 6.369529 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826808 14 C 3.953229 4.138760 6.363597 2.816065 5.007971 15 C 1.744557 4.162278 7.820783 2.981269 4.309047 16 C 5.225259 1.351425 3.585384 3.725968 3.282242 17 C 6.219612 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261032 9.942720 4.323630 5.696863 19 C 6.536646 2.337056 2.342687 4.862691 4.317430 20 C 7.373750 4.107473 2.352159 4.144168 4.593009 21 C 5.820243 3.388088 5.775700 4.225231 1.341433 22 C 1.715280 6.012147 10.129819 5.047051 5.833052 23 C 7.480530 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642351 11.096884 5.128688 6.701479 25 C 7.009130 4.999219 6.173566 4.079877 2.086759 26 C 4.698481 8.732791 12.401808 6.498255 7.843910 27 C 4.972887 8.058295 11.025084 4.852171 6.793279 28 C 6.073749 10.007900 13.503532 7.428440 8.888766 29 C 6.290309 9.423201 12.245556 6.034642 7.973732 30 C 6.755955 10.316571 13.431545 7.228128 8.945337 31 C 8.189651 11.715495 14.696641 8.467234 10.207244 32 H 2.789400 2.388164 6.068940 3.304411 4.041781 33 H 3.266426 3.868707 7.410777 2.536665 2.078904 34 H 3.217478 2.282724 6.429197 3.350222 2.061178 35 H 4.400461 4.968940 6.901814 2.509196 5.191926 36 H 4.818615 3.952697 5.428869 3.121369 5.134179 37 H 3.891810 4.676000 7.063259 3.836997 5.915729 38 H 5.159594 4.537282 6.319982 0.973348 2.547325 39 H 6.418938 4.489454 4.494670 2.348243 3.909383 40 H 6.954114 2.580209 2.608369 5.832392 4.986637 41 H 8.326052 5.190393 2.590282 4.773604 5.423576 42 H 5.677799 2.970136 5.834073 4.872682 2.128586 43 H 2.451421 6.819074 11.090082 6.079144 6.630851 44 H 7.964980 5.998316 6.591657 4.683079 3.127525 45 H 4.424148 8.706190 12.639474 6.988176 8.073467 46 H 4.904784 7.434296 10.098649 3.923778 6.121242 47 H 6.774657 10.869786 14.500044 8.468457 9.801772 48 H 7.116452 9.900781 12.364543 6.202455 8.289176 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050260 2.253771 0.000000 9 N 7.614865 10.960885 13.052478 0.000000 10 C 3.212906 2.969900 4.411972 10.375046 0.000000 11 C 2.488290 4.469061 5.834434 10.046981 1.555569 12 C 3.591457 2.427744 3.601604 10.460632 1.547727 13 C 4.647701 3.294059 4.151068 11.797953 1.531821 14 C 2.992496 5.403141 6.895996 10.063037 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514792 4.082701 4.243460 12.911772 2.561604 17 C 5.450041 3.618982 4.525406 12.160081 2.551318 18 C 1.380655 6.098939 7.853608 6.862625 4.405109 19 C 6.840177 4.972820 4.702782 14.201572 3.854647 20 C 6.787302 4.587847 4.959860 13.510342 3.842455 21 C 6.101926 2.198886 1.322852 12.519012 3.526183 22 C 2.315797 6.493489 7.948834 7.761806 4.760200 23 C 7.360925 5.157950 5.022129 14.445949 4.320771 24 C 2.460633 6.875643 8.792431 5.387740 5.527064 25 C 6.532792 1.321996 1.355529 12.113465 4.072703 26 C 3.739851 8.073599 9.903223 4.831538 6.815547 27 C 2.842072 6.699862 8.797570 4.832293 5.589359 28 C 4.878060 8.966193 10.884473 3.509093 7.921495 29 C 4.226366 7.747349 9.885638 3.508811 6.890425 30 C 5.071045 8.819348 10.875526 2.595989 7.952713 31 C 6.474993 9.978977 12.060915 1.158047 9.282903 32 H 3.328711 4.933698 5.913547 10.941319 2.140811 33 H 3.035559 2.721109 4.204849 9.490044 2.159684 34 H 3.997285 3.302533 3.914456 11.068194 2.200611 35 H 2.751942 5.337229 7.093674 9.272361 2.809935 36 H 4.032510 5.492110 6.787153 11.025439 2.769147 37 H 3.215173 6.409171 7.848746 10.085263 3.494352 38 H 3.798428 2.055016 4.152597 9.742272 1.936750 39 H 5.212524 3.575990 4.907049 11.446032 2.725052 40 H 7.583229 5.776674 5.184910 15.052247 4.715167 41 H 7.523281 5.202276 5.604322 13.909073 4.717950 42 H 6.401572 3.226319 2.155171 13.074833 3.916614 43 H 3.358696 7.324090 8.676474 7.724952 5.770661 44 H 7.265914 2.101911 2.150991 12.362610 4.910842 45 H 4.092488 8.464445 10.136184 5.635981 7.100398 46 H 2.469774 5.934684 8.094292 5.651522 4.806274 47 H 5.842815 9.923080 11.779223 3.488884 8.902562 48 H 4.861658 7.895895 10.097068 3.487789 7.224946 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059862 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840833 4.494067 17 C 3.548587 3.660852 1.395490 3.583348 4.888747 18 C 3.670975 4.425055 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854236 5.829410 20 C 4.723096 4.816309 2.436798 4.643022 6.144929 21 C 4.797913 2.527942 3.431168 6.002952 5.393953 22 C 3.914108 4.506136 6.162235 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161954 6.512713 24 C 4.940059 5.572655 7.019696 5.312338 3.585327 25 C 5.598239 3.473855 4.010414 6.515954 6.180185 26 C 6.159286 6.718075 8.317131 6.569293 4.720259 27 C 5.225251 5.824675 7.024808 5.364690 4.127750 28 C 7.354406 7.857639 9.422493 7.643534 5.971438 29 C 6.588632 7.106400 8.299044 6.631721 5.513394 30 C 7.537523 8.025851 9.413643 7.669410 6.301427 31 C 8.921441 9.363823 10.722226 8.981414 7.721564 32 H 1.095001 2.806554 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642438 34 H 2.721662 1.089878 2.897596 4.203660 3.033419 35 H 2.160560 4.172268 3.510025 1.090488 2.737889 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766344 3.750258 39 H 3.735101 3.917191 2.133568 3.577495 4.908418 40 H 5.159418 5.044436 3.426072 5.645910 6.479876 41 H 5.604074 5.735671 3.423559 5.339431 6.999092 42 H 4.942016 2.860816 3.752146 6.229891 5.528747 43 H 4.948869 5.363847 7.158919 5.825761 3.494292 44 H 6.457708 4.456949 4.797634 7.243132 7.037786 45 H 6.334160 6.888189 8.583656 6.863360 4.839142 46 H 4.580909 5.215612 6.173633 4.623118 3.728000 47 H 8.291590 8.765674 10.410315 8.612302 6.866425 48 H 7.060384 7.543537 8.550320 6.972341 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402153 4.185295 6.869991 4.129251 4.805080 22 C 6.652196 7.247104 1.368375 8.007812 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745815 1.475049 9.258179 9.116979 25 C 4.534312 4.153487 7.384581 5.130850 4.785853 26 C 9.125834 9.106622 2.508050 10.487312 10.473696 27 C 8.099317 7.516240 2.484395 9.395448 8.888560 28 C 10.321827 10.101032 3.778910 11.674714 11.479466 29 C 9.422812 8.687777 3.763815 10.700586 10.047394 30 C 10.454171 9.913478 4.266661 11.770940 11.286171 31 C 11.808170 11.139184 5.704587 13.109487 12.500503 32 H 2.765963 3.846646 4.315004 3.985915 4.811552 33 H 4.123121 4.471001 3.659851 5.449165 5.722602 34 H 2.942019 4.210124 4.680886 4.229877 5.209931 35 H 4.551447 3.774431 4.071501 5.567600 4.933470 36 H 3.381187 2.958792 5.335361 4.156254 3.803235 37 H 4.574385 4.589652 4.290034 5.532069 5.540543 38 H 3.962679 2.851452 4.917953 5.012591 4.165489 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335579 4.693699 7.095112 3.997583 5.204942 43 H 7.567750 8.282184 2.213693 8.914860 9.544958 44 H 5.408559 4.672781 8.125197 5.877509 5.188409 45 H 9.249263 9.498276 2.735438 10.614103 10.840236 46 H 7.330642 6.551154 2.673433 8.581846 7.912474 47 H 11.257847 11.134435 4.655182 12.619676 12.511559 48 H 9.762001 8.771663 4.633878 10.984088 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837810 0.000000 23 C 4.756558 8.826138 0.000000 24 C 7.934563 2.536669 9.768390 0.000000 25 C 2.091530 7.702335 5.217797 8.162965 0.000000 26 C 9.018410 3.022558 11.072188 1.401369 9.328409 27 C 8.100282 3.766763 9.714149 1.400860 7.980596 28 C 10.094734 4.404358 12.174968 2.421965 10.202572 29 C 9.281091 4.948091 10.948983 2.422034 8.982033 30 C 10.212502 5.203010 12.118535 2.791751 10.044360 31 C 11.474850 6.616757 13.395558 4.229693 11.163319 32 H 4.769749 4.230482 4.838647 5.697222 5.924839 33 H 3.245722 3.817287 6.102043 4.692547 3.888683 34 H 2.642746 4.444866 5.188091 5.972082 4.134697 35 H 6.321337 4.870029 5.694108 4.863491 6.510868 36 H 5.984519 5.798457 4.302509 6.375356 6.461746 37 H 6.875138 4.677801 5.930648 5.330813 7.535791 38 H 3.770865 5.622295 5.056984 5.623110 3.250999 39 H 4.680504 7.217183 3.372257 7.354251 4.238035 40 H 4.581415 8.524504 2.163060 9.986850 5.829514 41 H 5.641855 9.388826 2.141541 9.781191 5.300077 42 H 1.081185 6.861984 4.882256 8.273766 3.152447 43 H 7.557576 1.079923 9.796758 2.941684 8.488380 44 H 3.135873 8.551684 5.751250 8.775023 1.080506 45 H 9.162999 2.726935 11.317274 2.161999 9.694909 46 H 7.454913 4.031106 8.803342 2.146696 7.218851 47 H 10.969189 5.068157 13.169611 3.406309 11.139344 48 H 9.610262 5.890340 11.100750 3.406711 9.086203 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805506 6.152554 8.075685 7.531572 8.391765 33 H 5.792725 4.971660 6.892163 6.215977 7.073038 34 H 7.002950 6.439679 8.235331 7.760956 8.568224 35 H 6.183866 4.662487 7.124309 5.845839 6.978324 36 H 7.651082 6.349444 8.708740 7.584985 8.678829 37 H 6.461440 5.534646 7.555074 6.775386 7.690717 38 H 6.962026 5.267240 7.824818 6.357196 7.560730 39 H 8.745055 6.945558 9.631536 8.025166 9.310941 40 H 11.157771 10.230831 12.393539 11.562804 12.578041 41 H 11.162448 9.422361 12.094515 10.502153 11.793642 42 H 9.287853 8.600843 10.443794 9.836342 10.691872 43 H 2.916093 4.304246 4.246767 5.302418 5.276889 44 H 9.947183 8.448660 10.720532 9.341147 10.442388 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398667 3.329166 0.000000 34 H 9.946916 2.562138 1.782539 0.000000 35 H 8.226907 3.061649 4.269609 4.699687 0.000000 36 H 9.963400 2.502391 4.747985 4.521844 1.777480 37 H 9.003319 2.488096 4.909166 4.831488 1.774752 38 H 8.741205 4.038719 2.568015 3.507107 3.450681 39 H 10.467931 4.301058 4.513786 4.670731 3.444612 40 H 13.943081 4.520720 6.127512 4.696261 6.453732 41 H 12.943856 5.785753 6.577199 6.217360 5.484673 42 H 12.000916 4.678423 3.636455 2.534656 6.707181 43 H 6.618953 5.166569 4.632184 5.206706 5.932627 44 H 11.473237 6.864981 4.778306 5.186492 7.124819 45 H 4.587350 6.825797 5.997201 7.006965 6.639286 46 H 4.600700 5.592628 4.468091 5.939804 3.822110 47 H 2.674357 8.951049 7.786859 9.075400 8.139028 48 H 2.673183 8.068003 6.701641 8.300837 6.074227 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801231 0.000000 39 H 3.095568 4.632685 2.389881 0.000000 40 H 4.975491 6.200923 5.988353 4.955792 0.000000 41 H 4.460487 6.230147 4.724755 2.501792 4.297665 42 H 6.205222 6.991480 4.582164 5.346232 4.212520 43 H 6.842708 5.654935 6.600624 8.272142 9.365417 44 H 7.148527 8.296893 3.768046 4.598898 6.604826 45 H 7.950813 6.661155 7.482093 9.248869 11.196747 46 H 5.533371 4.945342 4.345954 5.923671 9.468855 47 H 9.689015 8.460590 8.859083 10.691140 13.301384 48 H 7.840479 7.199123 6.449701 8.003789 11.902855 41 42 43 44 45 41 H 0.000000 42 H 6.127876 0.000000 43 H 10.431207 7.513233 0.000000 44 H 5.502914 4.168881 9.341040 0.000000 45 H 11.600606 9.310690 2.267062 10.392988 0.000000 46 H 8.400485 8.022812 4.774070 7.655299 4.295411 47 H 13.147649 11.271463 4.702735 11.667803 2.461253 48 H 10.446533 10.256012 6.322293 9.330816 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6613255148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3477 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000756 -0.000003191 -0.000001986 2 9 0.000000491 -0.000002435 -0.000000124 3 9 -0.000000303 0.000001283 0.000000623 4 8 -0.000000334 0.000001365 0.000000655 5 7 -0.000000012 -0.000001147 0.000003193 6 7 0.000000203 -0.000000166 -0.000001532 7 7 -0.000000228 0.000000300 0.000003926 8 7 -0.000000138 -0.000001403 0.000005218 9 7 -0.000000554 0.000002703 -0.000001097 10 6 0.000000023 0.000000002 0.000000247 11 6 0.000000164 -0.000000437 -0.000001567 12 6 0.000000222 -0.000001411 0.000001456 13 6 -0.000000093 0.000000341 0.000000324 14 6 -0.000000037 0.000001016 -0.000002757 15 6 0.000000309 -0.000001061 -0.000001640 16 6 0.000000161 -0.000000880 0.000000169 17 6 -0.000000434 0.000001940 0.000000668 18 6 0.000000320 -0.000001086 -0.000001727 19 6 0.000000097 -0.000000617 0.000000227 20 6 -0.000000526 0.000002263 0.000000764 21 6 0.000000120 -0.000001982 0.000003888 22 6 0.000000698 -0.000002782 -0.000001952 23 6 -0.000000211 0.000000980 0.000000534 24 6 0.000000188 -0.000000315 -0.000001579 25 6 -0.000000283 0.000000224 0.000005353 26 6 0.000000281 -0.000001110 -0.000002013 27 6 -0.000000240 0.000001279 -0.000001003 28 6 0.000000135 -0.000000408 -0.000001658 29 6 -0.000000530 0.000002097 -0.000001023 30 6 -0.000000308 0.000001231 -0.000001299 31 6 0.000000000 0.000002243 -0.000001350 32 1 0.000000416 -0.000001442 -0.000001913 33 1 0.000000200 -0.000001439 0.000001607 34 1 0.000000444 -0.000002593 0.000001043 35 1 -0.000000260 0.000002007 -0.000002392 36 1 -0.000000136 0.000001486 -0.000002696 37 1 0.000000108 0.000000663 -0.000004023 38 1 -0.000000425 0.000001553 0.000001894 39 1 -0.000000635 0.000002919 0.000000835 40 1 0.000000327 -0.000001605 0.000000070 41 1 -0.000000771 0.000003490 0.000001001 42 1 0.000000414 -0.000003151 0.000003420 43 1 0.000000893 -0.000003750 -0.000002076 44 1 -0.000000579 0.000001044 0.000006223 45 1 0.000000641 -0.000002361 -0.000002436 46 1 -0.000000325 0.000001939 -0.000000753 47 1 0.000000377 -0.000000966 -0.000002184 48 1 -0.000000630 0.000003368 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000057 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= -4.37D-11 DEPred=-5.32D-12 R= 8.20D+00 Trust test= 8.20D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-6.24132970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54621 0.45379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 -0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 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 2.04760 -0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 -0.00000 0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 -0.00000 0.00000 -0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 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1.92503 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 -0.00000 0.00000 0.00000 2.10963 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 0.00000 -0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 0.00000 -0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 -0.00000 -0.00000 0.00000 -0.00000 2.07696 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.527216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757914 -1.550571 2.613071 2 9 0 -3.555509 -0.924497 1.740375 3 9 0 -6.938735 -0.986766 -1.491334 4 8 0 -0.783481 0.306933 -1.221741 5 7 0 -2.203940 2.004667 0.784553 6 7 0 1.569242 -1.036891 0.238655 7 7 0 -1.994778 2.742641 -0.325222 8 7 0 -3.829917 3.466263 0.764787 9 7 0 8.696927 0.780186 -1.731245 10 6 0 -1.506684 -0.179444 -0.116627 11 6 0 -0.867547 -1.537790 0.291044 12 6 0 -1.387872 0.834095 1.047023 13 6 0 -2.976268 -0.397500 -0.489791 14 6 0 -0.783497 -2.491112 -0.903666 15 6 0 0.498765 -1.349440 0.899633 16 6 0 -3.934638 -0.764446 0.453132 17 6 0 -3.420279 -0.237470 -1.803046 18 6 0 2.669161 -0.932607 1.066611 19 6 0 -5.270055 -0.968570 0.152855 20 6 0 -4.752032 -0.433270 -2.158133 21 6 0 -3.306803 2.438556 1.412944 22 6 0 2.416286 -1.173660 2.389637 23 6 0 -5.651809 -0.795551 -1.168965 24 6 0 3.973952 -0.574158 0.479411 25 6 0 -2.993631 3.608030 -0.292562 26 6 0 5.158129 -0.666394 1.223087 27 6 0 4.034350 -0.132038 -0.848479 28 6 0 6.375397 -0.316918 0.660532 29 6 0 5.247169 0.218447 -1.422415 30 6 0 6.421052 0.127678 -0.666453 31 6 0 7.681719 0.489101 -1.256172 32 1 0 -1.519435 -1.969352 1.057741 33 1 0 -0.343562 1.144349 1.131956 34 1 0 -1.718986 0.407368 1.993649 35 1 0 -0.125217 -2.073266 -1.666054 36 1 0 -1.773572 -2.651020 -1.336567 37 1 0 -0.383524 -3.455335 -0.583045 38 1 0 -1.026593 1.241774 -1.341640 39 1 0 -2.695066 0.039485 -2.559110 40 1 0 -5.980302 -1.249141 0.920336 41 1 0 -5.093595 -0.310056 -3.178663 42 1 0 -3.674887 1.985488 2.323002 43 1 0 3.095593 -1.143325 3.228599 44 1 0 -3.115167 4.364810 -1.054143 45 1 0 5.135389 -1.024903 2.246366 46 1 0 3.117501 -0.064841 -1.422007 47 1 0 7.289594 -0.391495 1.238418 48 1 0 5.290840 0.562772 -2.449562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445130 0.000000 3 F 8.740848 4.679107 0.000000 4 O 4.531225 4.239656 6.295513 0.000000 5 N 4.975517 3.364570 6.045381 2.987511 0.000000 6 N 2.561245 5.341430 8.682226 3.077974 4.877087 7 N 5.885792 4.488928 6.301667 2.864203 1.349058 8 N 7.045067 4.506200 5.880842 4.817513 2.186425 9 N 9.345237 12.848357 15.737014 9.505878 11.254221 10 C 3.802584 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351364 2.387172 3.818180 12 C 3.569809 2.876114 6.369528 2.406341 1.450895 13 C 4.990134 2.363660 4.129343 2.416669 2.826809 14 C 3.953227 4.138754 6.363597 2.816066 5.007971 15 C 1.744557 4.162279 7.820785 2.981267 4.309047 16 C 5.225263 1.351425 3.585384 3.725969 3.282247 17 C 6.219616 3.611942 3.610837 2.754450 3.633501 18 C 2.535012 6.261034 9.942721 4.323627 5.696863 19 C 6.536650 2.337056 2.342687 4.862691 4.317435 20 C 7.373754 4.107473 2.352159 4.144167 4.593006 21 C 5.820255 3.388095 5.775691 4.225226 1.341433 22 C 1.715280 6.012151 10.129822 5.047050 5.833056 23 C 7.480534 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642352 11.096884 5.128685 6.701477 25 C 7.009134 4.999234 6.173577 4.079875 2.086759 26 C 4.698481 8.732794 12.401808 6.498252 7.843911 27 C 4.972886 8.058295 11.025081 4.852166 6.793273 28 C 6.073749 10.007902 13.503531 7.428437 8.888766 29 C 6.290309 9.423200 12.245552 6.034637 7.973726 30 C 6.755955 10.316572 13.431542 7.228124 8.945333 31 C 8.189651 11.715496 14.696638 8.467230 10.207240 32 H 2.789400 2.388160 6.068943 3.304412 4.041783 33 H 3.266427 3.868707 7.410777 2.536668 2.078904 34 H 3.217490 2.282724 6.429191 3.350222 2.061178 35 H 4.400459 4.968936 6.901814 2.509197 5.191926 36 H 4.818614 3.952689 5.428868 3.121369 5.134178 37 H 3.891807 4.675993 7.063258 3.836998 5.915730 38 H 5.159592 4.537285 6.319986 0.973348 2.547322 39 H 6.418941 4.489454 4.494670 2.348242 3.909377 40 H 6.954118 2.580209 2.608369 5.832392 4.986643 41 H 8.326056 5.190393 2.590282 4.773604 5.423572 42 H 5.677814 2.970137 5.834052 4.872676 2.128586 43 H 2.451421 6.819080 11.090086 6.079144 6.630857 44 H 7.964983 5.998333 6.591675 4.683078 3.127525 45 H 4.424148 8.706194 12.639475 6.988174 8.073471 46 H 4.904784 7.434294 10.098645 3.923772 6.121234 47 H 6.774657 10.869789 14.500043 8.468455 9.801774 48 H 7.116452 9.900779 12.364537 6.202450 8.289167 6 7 8 9 10 6 N 0.000000 7 N 5.225424 0.000000 8 N 7.050257 2.253771 0.000000 9 N 7.614865 10.960871 13.052472 0.000000 10 C 3.212905 2.969904 4.411970 10.375045 0.000000 11 C 2.488290 4.469063 5.834433 10.046981 1.555569 12 C 3.591458 2.427744 3.601604 10.460633 1.547727 13 C 4.647700 3.294069 4.151065 11.797950 1.531822 14 C 2.992497 5.403145 6.895993 10.063038 2.546810 15 C 1.296341 4.946024 6.476624 8.869424 2.534463 16 C 5.514792 4.082714 4.243465 12.911771 2.561604 17 C 5.450040 3.618989 4.525396 12.160077 2.551318 18 C 1.380655 6.098932 7.853609 6.862625 4.405109 19 C 6.840177 4.972835 4.702786 14.201570 3.854647 20 C 6.787301 4.587856 4.959849 13.510337 3.842455 21 C 6.101926 2.198886 1.322851 12.519012 3.526180 22 C 2.315797 6.493486 7.948841 7.761806 4.760201 23 C 7.360925 5.157963 5.022125 14.445945 4.320771 24 C 2.460633 6.875633 8.792429 5.387740 5.527063 25 C 6.532786 1.321996 1.355529 12.113450 4.072705 26 C 3.739851 8.073590 9.903225 4.831538 6.815547 27 C 2.842072 6.699848 8.797562 4.832293 5.589357 28 C 4.878060 8.966183 10.884473 3.509093 7.921494 29 C 4.226366 7.747334 9.885628 3.508811 6.890423 30 C 5.071045 8.819334 10.875521 2.595989 7.952711 31 C 6.474993 9.978963 12.060909 1.158047 9.282902 32 H 3.328711 4.933702 5.913549 10.941319 2.140812 33 H 3.035558 2.721106 4.204850 9.490047 2.159685 34 H 3.997291 3.302533 3.914456 11.068201 2.200610 35 H 2.751941 5.337232 7.093671 9.272361 2.809935 36 H 4.032510 5.492115 6.787148 11.025438 2.769146 37 H 3.215176 6.409174 7.848744 10.085266 3.494352 38 H 3.798421 2.055016 4.152591 9.742264 1.936751 39 H 5.212523 3.575991 4.907034 11.446026 2.725052 40 H 7.583228 5.776689 5.184918 15.052246 4.715167 41 H 7.523280 5.202283 5.604307 13.909067 4.717950 42 H 6.401575 3.226319 2.155170 13.074841 3.916609 43 H 3.358696 7.324087 8.676483 7.724953 5.770663 44 H 7.265906 2.101911 2.150991 12.362588 4.910845 45 H 4.092487 8.464439 10.136190 5.635982 7.100399 46 H 2.469774 5.934668 8.094280 5.651522 4.806270 47 H 5.842815 9.923071 11.779225 3.488885 8.902562 48 H 4.861658 7.895878 10.097055 3.487790 7.224943 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840829 4.494068 17 C 3.548589 3.660850 1.395490 3.583351 4.888748 18 C 3.670975 4.425058 5.880442 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854233 5.829411 20 C 4.723098 4.816307 2.436798 4.643024 6.144931 21 C 4.797912 2.527942 3.431162 6.002948 5.393955 22 C 3.914108 4.506141 6.162237 4.777043 2.434727 23 C 5.056847 5.074200 2.788950 5.161954 6.512715 24 C 4.940059 5.572658 7.019695 5.312338 3.585327 25 C 5.598241 3.473855 4.010420 6.515956 6.180184 26 C 6.159286 6.718079 8.317131 6.569292 4.720259 27 C 5.225251 5.824674 7.024805 5.364692 4.127750 28 C 7.354406 7.857642 9.422493 7.643533 5.971438 29 C 6.588632 7.106399 8.299041 6.631723 5.513394 30 C 7.537523 8.025853 9.413641 7.669410 6.301427 31 C 8.921442 9.363824 10.722224 8.981415 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859294 1.092727 3.455213 4.189735 2.642437 34 H 2.721664 1.089878 2.897593 4.203661 3.033425 35 H 2.160560 4.172269 3.510025 1.090488 2.737888 36 H 2.170087 4.239845 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722419 38 H 3.227527 2.449987 2.685907 3.766345 3.750255 39 H 3.735104 3.917187 2.133568 3.577501 4.908419 40 H 5.159417 5.044436 3.426072 5.645906 6.479877 41 H 5.604077 5.735668 3.423559 5.339435 6.999094 42 H 4.942014 2.860816 3.752133 6.229885 5.528752 43 H 4.948869 5.363853 7.158922 5.825760 3.494292 44 H 6.457710 4.456949 4.797644 7.243135 7.037784 45 H 6.334159 6.888194 8.583657 6.863358 4.839141 46 H 4.580910 5.215609 6.173630 4.623122 3.728000 47 H 8.291590 8.765678 10.410315 8.612300 6.866425 48 H 7.060384 7.543535 8.550316 6.972344 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767528 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402153 4.185282 6.869996 4.129248 4.805066 22 C 6.652199 7.247105 1.368375 8.007815 8.521454 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745813 1.475049 9.258179 9.116978 25 C 4.534325 4.153488 7.384576 5.130865 4.785857 26 C 9.125835 9.106621 2.508050 10.487313 10.473695 27 C 8.099315 7.516236 2.484395 9.395446 8.888557 28 C 10.321827 10.101030 3.778909 11.674714 11.479463 29 C 9.422810 8.687773 3.763815 10.700584 10.047389 30 C 10.454170 9.913474 4.266661 11.770939 11.286167 31 C 11.808169 11.139181 5.704587 13.109486 12.500499 32 H 2.765964 3.846651 4.315004 3.985917 4.811556 33 H 4.123121 4.471001 3.659852 5.449165 5.722602 34 H 2.942016 4.210120 4.680894 4.229872 5.209926 35 H 4.551444 3.774433 4.071499 5.567598 4.933472 36 H 3.381182 2.958795 5.335361 4.156250 3.803237 37 H 4.574380 4.589655 4.290035 5.532065 5.540545 38 H 3.962683 2.851454 4.917947 5.012595 4.165492 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335569 4.693681 7.095121 3.997569 5.204920 43 H 7.567755 8.282186 2.213693 8.914864 9.544960 44 H 5.408575 4.672787 8.125188 5.877528 5.188419 45 H 9.249266 9.498276 2.735438 10.614105 10.840237 46 H 7.330639 6.551150 2.673433 8.581842 7.912469 47 H 11.257849 11.134434 4.655182 12.619677 12.511557 48 H 9.761998 8.771658 4.633878 10.984084 10.096352 21 22 23 24 25 21 C 0.000000 22 C 6.837820 0.000000 23 C 4.756549 8.826141 0.000000 24 C 7.934565 2.536669 9.768389 0.000000 25 C 2.091530 7.702335 5.217808 8.162956 0.000000 26 C 9.018417 3.022559 11.072188 1.401369 9.328402 27 C 8.100279 3.766763 9.714146 1.400860 7.980581 28 C 10.094739 4.404358 12.174967 2.421965 10.202563 29 C 9.281088 4.948091 10.948979 2.422034 8.982017 30 C 10.212503 5.203010 12.118532 2.791751 10.044347 31 C 11.474850 6.616758 13.395555 4.229693 11.163305 32 H 4.769750 4.230482 4.838650 5.697222 5.924843 33 H 3.245724 3.817288 6.102043 4.692549 3.888681 34 H 2.642746 4.444877 5.188086 5.972090 4.134697 35 H 6.321334 4.870027 5.694108 4.863490 6.510868 36 H 5.984513 5.798456 4.302508 6.375356 6.461749 37 H 6.875135 4.677800 5.930647 5.330815 7.535792 38 H 3.770859 5.622292 5.056988 5.623103 3.250996 39 H 4.680489 7.217184 3.372257 7.354248 4.238030 40 H 4.581415 8.524508 2.163060 9.986851 5.829531 41 H 5.641839 9.388828 2.141541 9.781189 5.300078 42 H 1.081185 6.862000 4.882236 8.273775 3.152447 43 H 7.557589 1.079923 9.796762 2.941684 8.488381 44 H 3.135873 8.551681 5.751266 8.775010 1.080506 45 H 9.163010 2.726935 11.317275 2.161999 9.694906 46 H 7.454906 4.031106 8.803338 2.146696 7.218834 47 H 10.969197 5.068157 13.169611 3.406309 11.139337 48 H 9.610255 5.890340 11.100745 3.406712 9.086183 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721613 3.722275 2.455585 2.455183 1.437942 32 H 6.805505 6.152555 8.075685 7.531572 8.391765 33 H 5.792728 4.971660 6.892166 6.215978 7.073040 34 H 7.002960 6.439684 8.235340 7.760960 8.568231 35 H 6.183863 4.662488 7.124307 5.845840 6.978323 36 H 7.651081 6.349445 8.708738 7.584986 8.678828 37 H 6.461441 5.534651 7.555075 6.775391 7.690720 38 H 6.962019 5.267230 7.824811 6.357186 7.560721 39 H 8.745053 6.945554 9.631533 8.025161 9.310936 40 H 11.157773 10.230829 12.393540 11.562802 12.578040 41 H 11.162447 9.422357 12.094513 10.502148 11.793638 42 H 9.287866 8.600845 10.443806 9.836344 10.691879 43 H 2.916093 4.304246 4.246767 5.302418 5.276889 44 H 9.947171 8.448641 10.720517 9.341125 10.442369 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398670 3.329162 0.000000 34 H 9.946923 2.562137 1.782539 0.000000 35 H 8.226906 3.061649 4.269611 4.699688 0.000000 36 H 9.963400 2.502391 4.747984 4.521842 1.777480 37 H 9.003323 2.488095 4.909166 4.831489 1.774752 38 H 8.741197 4.038719 2.568015 3.507106 3.450683 39 H 10.467926 4.301063 4.513786 4.670726 3.444617 40 H 13.943080 4.520721 6.127512 4.696257 6.453728 41 H 12.943850 5.785758 6.577198 6.217354 5.484676 42 H 12.000923 4.678421 3.636458 2.534657 6.707176 43 H 6.618953 5.166568 4.632186 5.206719 5.932624 44 H 11.473216 6.864986 4.778304 5.186492 7.124820 45 H 4.587350 6.825797 5.997205 7.006977 6.639282 46 H 4.600700 5.592628 4.468090 5.939806 3.822114 47 H 2.674358 8.951049 7.786862 9.075410 8.139025 48 H 2.673183 8.068003 6.701641 8.300840 6.074229 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801232 0.000000 39 H 3.095574 4.632691 2.389882 0.000000 40 H 4.975485 6.200917 5.988357 4.955792 0.000000 41 H 4.460491 6.230151 4.724757 2.501792 4.297665 42 H 6.205211 6.991476 4.582158 5.346213 4.212509 43 H 6.842707 5.654933 6.600621 8.272143 9.365422 44 H 7.148532 8.296895 3.768044 4.598897 6.604847 45 H 7.950811 6.661153 7.482087 9.248867 11.196750 46 H 5.533373 4.945350 4.345942 5.923666 9.468852 47 H 9.689013 8.460590 8.859076 10.691137 13.301386 48 H 7.840480 7.199130 6.449690 8.003782 11.902852 41 42 43 44 45 41 H 0.000000 42 H 6.127852 0.000000 43 H 10.431210 7.513253 0.000000 44 H 5.502921 4.168881 9.341037 0.000000 45 H 11.600606 9.310708 2.267063 10.392980 0.000000 46 H 8.400480 8.022809 4.774070 7.655278 4.295411 47 H 13.147646 11.271478 4.702735 11.667790 2.461253 48 H 10.446526 10.256010 6.322293 9.330791 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611282943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1447 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000000772 -0.000003118 -0.000001952 2 9 0.000000498 -0.000002414 -0.000000139 3 9 -0.000000281 0.000001280 0.000000628 4 8 -0.000000342 0.000001442 0.000000715 5 7 0.000000064 -0.000001171 0.000003052 6 7 0.000000088 -0.000000202 -0.000001575 7 7 -0.000000270 0.000000228 0.000004013 8 7 -0.000000030 -0.000001140 0.000005392 9 7 -0.000000427 0.000002792 -0.000001122 10 6 -0.000000036 0.000000001 0.000000263 11 6 0.000000182 -0.000000459 -0.000001568 12 6 0.000000210 -0.000001417 0.000001500 13 6 -0.000000073 0.000000368 0.000000407 14 6 -0.000000045 0.000001041 -0.000002743 15 6 0.000000327 -0.000001100 -0.000001695 16 6 0.000000169 -0.000000880 0.000000122 17 6 -0.000000444 0.000001924 0.000000660 18 6 0.000000359 -0.000001135 -0.000001691 19 6 0.000000123 -0.000000606 0.000000245 20 6 -0.000000490 0.000002271 0.000000763 21 6 0.000000163 -0.000002021 0.000003889 22 6 0.000000658 -0.000002783 -0.000001925 23 6 -0.000000261 0.000000979 0.000000534 24 6 0.000000142 -0.000000295 -0.000001600 25 6 -0.000000411 0.000000015 0.000005174 26 6 0.000000374 -0.000001135 -0.000001970 27 6 -0.000000188 0.000001317 -0.000001074 28 6 0.000000252 -0.000000272 -0.000002028 29 6 -0.000000237 0.000002107 -0.000000882 30 6 -0.000000106 0.000001306 -0.000001340 31 6 -0.000000624 0.000001970 -0.000001096 32 1 0.000000402 -0.000001415 -0.000001946 33 1 0.000000174 -0.000001425 0.000001579 34 1 0.000000475 -0.000002594 0.000001032 35 1 -0.000000258 0.000002007 -0.000002408 36 1 -0.000000130 0.000001473 -0.000002692 37 1 0.000000121 0.000000665 -0.000004026 38 1 -0.000000422 0.000001537 0.000001864 39 1 -0.000000648 0.000002896 0.000000813 40 1 0.000000318 -0.000001598 0.000000060 41 1 -0.000000771 0.000003481 0.000000997 42 1 0.000000428 -0.000003154 0.000003461 43 1 0.000000891 -0.000003737 -0.000002053 44 1 -0.000000595 0.000001030 0.000006220 45 1 0.000000626 -0.000002373 -0.000002422 46 1 -0.000000370 0.000001941 -0.000000748 47 1 0.000000307 -0.000000979 -0.000002191 48 1 -0.000000664 0.000003353 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001709 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 0.000000030 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= -3.32D-11 DEPred=-6.53D-12 R= 5.09D+00 Trust test= 5.09D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.46894304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 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0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.776284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550565 2.613068 2 9 0 -3.555508 -0.924493 1.740373 3 9 0 -6.938734 -0.986763 -1.491338 4 8 0 -0.783481 0.306940 -1.221740 5 7 0 -2.203942 2.004665 0.784563 6 7 0 1.569243 -1.036892 0.238651 7 7 0 -1.994788 2.742641 -0.325213 8 7 0 -3.829925 3.466254 0.764805 9 7 0 8.696932 0.780175 -1.731244 10 6 0 -1.506683 -0.179440 -0.116628 11 6 0 -0.867546 -1.537788 0.291038 12 6 0 -1.387869 0.834094 1.047025 13 6 0 -2.976267 -0.397495 -0.489793 14 6 0 -0.783495 -2.491106 -0.903675 15 6 0 0.498765 -1.349439 0.899629 16 6 0 -3.934637 -0.764443 0.453130 17 6 0 -3.420278 -0.237466 -1.803048 18 6 0 2.669161 -0.932607 1.066609 19 6 0 -5.270054 -0.968566 0.152853 20 6 0 -4.752030 -0.433265 -2.158135 21 6 0 -3.306805 2.438549 1.412958 22 6 0 2.416284 -1.173656 2.389636 23 6 0 -5.651807 -0.795548 -1.168967 24 6 0 3.973953 -0.574159 0.479410 25 6 0 -2.993647 3.608024 -0.292549 26 6 0 5.158126 -0.666370 1.223095 27 6 0 4.034356 -0.132068 -0.848489 28 6 0 6.375395 -0.316896 0.660541 29 6 0 5.247176 0.218415 -1.422425 30 6 0 6.421054 0.127670 -0.666454 31 6 0 7.681723 0.489091 -1.256172 32 1 0 -1.519436 -1.969353 1.057732 33 1 0 -0.343560 1.144351 1.131954 34 1 0 -1.718978 0.407364 1.993652 35 1 0 -0.125217 -2.073255 -1.666062 36 1 0 -1.773570 -2.651015 -1.336575 37 1 0 -0.383519 -3.455328 -0.583058 38 1 0 -1.026597 1.241780 -1.341639 39 1 0 -2.695065 0.039489 -2.559112 40 1 0 -5.980301 -1.249137 0.920333 41 1 0 -5.093593 -0.310052 -3.178665 42 1 0 -3.674881 1.985479 2.323018 43 1 0 3.095588 -1.143322 3.228599 44 1 0 -3.115189 4.364804 -1.054129 45 1 0 5.135383 -1.024855 2.246383 46 1 0 3.117510 -0.064889 -1.422024 47 1 0 7.289589 -0.391453 1.238434 48 1 0 5.290851 0.562717 -2.449579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531221 4.239655 6.295514 0.000000 5 N 4.975507 3.364561 6.045380 2.987512 0.000000 6 N 2.561245 5.341430 8.682226 3.077976 4.877090 7 N 5.885785 4.488916 6.301658 2.864203 1.349057 8 N 7.045054 4.506184 5.880836 4.817515 2.186425 9 N 9.345237 12.848357 15.737015 9.505880 11.254230 10 C 3.802579 2.863781 5.661163 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818179 12 C 3.569799 2.876112 6.369529 2.406340 1.450895 13 C 4.990130 2.363659 4.129343 2.416668 2.826808 14 C 3.953231 4.138758 6.363596 2.816066 5.007971 15 C 1.744558 4.162278 7.820783 2.981267 4.309046 16 C 5.225259 1.351425 3.585384 3.725968 3.282242 17 C 6.219612 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261033 9.942719 4.323627 5.696863 19 C 6.536646 2.337056 2.342687 4.862691 4.317431 20 C 7.373750 4.107473 2.352159 4.144168 4.593009 21 C 5.820241 3.388083 5.775691 4.225228 1.341433 22 C 1.715279 6.012148 10.129819 5.047048 5.833050 23 C 7.480530 3.588225 1.340397 4.991880 4.852344 24 C 3.981054 7.642352 11.096883 5.128686 6.701480 25 C 7.009125 4.999217 6.173562 4.079875 2.086759 26 C 4.698481 8.732790 12.401807 6.498249 7.843901 27 C 4.972887 8.058299 11.025083 4.852174 6.793294 28 C 6.073749 10.007899 13.503530 7.428435 8.888760 29 C 6.290310 9.423204 12.245554 6.034644 7.973747 30 C 6.755956 10.316572 13.431542 7.228126 8.945340 31 C 8.189651 11.715496 14.696639 8.467233 10.207248 32 H 2.789401 2.388163 6.068940 3.304411 4.041781 33 H 3.266422 3.868707 7.410777 2.536663 2.078903 34 H 3.217474 2.282726 6.429199 3.350222 2.061179 35 H 4.400464 4.968939 6.901811 2.509196 5.191926 36 H 4.818617 3.952694 5.428867 3.121372 5.134179 37 H 3.891813 4.676000 7.063259 3.836997 5.915729 38 H 5.159590 4.537282 6.319982 0.973348 2.547325 39 H 6.418938 4.489454 4.494670 2.348244 3.909384 40 H 6.954115 2.580210 2.608369 5.832392 4.986638 41 H 8.326052 5.190393 2.590282 4.773605 5.423576 42 H 5.677797 2.970128 5.834060 4.872678 2.128585 43 H 2.451420 6.819075 11.090082 6.079141 6.630849 44 H 7.964975 5.998315 6.591655 4.683077 3.127525 45 H 4.424148 8.706187 12.639473 6.988168 8.073450 46 H 4.904784 7.434302 10.098648 3.923786 6.121268 47 H 6.774657 10.869784 14.500042 8.468451 9.801760 48 H 7.116453 9.900786 12.364540 6.202461 8.289198 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050261 2.253771 0.000000 9 N 7.614864 10.960888 13.052487 0.000000 10 C 3.212907 2.969901 4.411968 10.375047 0.000000 11 C 2.488290 4.469062 5.834431 10.046980 1.555570 12 C 3.591458 2.427744 3.601604 10.460635 1.547727 13 C 4.647700 3.294061 4.151061 11.797952 1.531821 14 C 2.992495 5.403143 6.895991 10.063033 2.546810 15 C 1.296341 4.946025 6.476623 8.869424 2.534462 16 C 5.514792 4.082703 4.243454 12.911772 2.561604 17 C 5.450040 3.618985 4.525398 12.160079 2.551318 18 C 1.380655 6.098937 7.853610 6.862625 4.405109 19 C 6.840177 4.972824 4.702775 14.201571 3.854647 20 C 6.787301 4.587850 4.959850 13.510339 3.842455 21 C 6.101928 2.198886 1.322851 12.519021 3.526179 22 C 2.315797 6.493485 7.948834 7.761807 4.760198 23 C 7.360924 5.157954 5.022119 14.445946 4.320771 24 C 2.460633 6.875642 8.792435 5.387740 5.527064 25 C 6.532792 1.321996 1.355529 12.113471 4.072701 26 C 3.739852 8.073586 9.903215 4.831538 6.815544 27 C 2.842070 6.699876 8.797588 4.832293 5.589363 28 C 4.878061 8.966183 10.884469 3.509093 7.921492 29 C 4.226365 7.747363 9.885656 3.508811 6.890429 30 C 5.071044 8.819349 10.875533 2.595989 7.952713 31 C 6.474992 9.978979 12.060924 1.158047 9.282903 32 H 3.328711 4.933699 5.913543 10.941318 2.140811 33 H 3.035560 2.721106 4.204851 9.490049 2.159684 34 H 3.997286 3.302533 3.914457 11.068198 2.200611 35 H 2.751942 5.337230 7.093669 9.272358 2.809934 36 H 4.032509 5.492113 6.787148 11.025436 2.769148 37 H 3.215171 6.409172 7.848742 10.085256 3.494352 38 H 3.798427 2.055017 4.152594 9.742272 1.936750 39 H 5.212523 3.575992 4.907041 11.446028 2.725053 40 H 7.583229 5.776677 5.184903 15.052247 4.715167 41 H 7.523279 5.202279 5.604311 13.909068 4.717950 42 H 6.401574 3.226319 2.155171 13.074844 3.916609 43 H 3.358696 7.324085 8.676474 7.724955 5.770659 44 H 7.265914 2.101911 2.150991 12.362615 4.910841 45 H 4.092491 8.464424 10.136167 5.635981 7.100393 46 H 2.469769 5.934712 8.094322 5.651522 4.806281 47 H 5.842817 9.923064 11.779211 3.488884 8.902558 48 H 4.861656 7.895919 10.097096 3.487790 7.224952 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889452 3.861675 2.489880 0.000000 16 C 3.167236 3.064973 1.393638 3.840831 4.494067 17 C 3.548587 3.660853 1.395491 3.583348 4.888747 18 C 3.670975 4.425055 5.880441 4.269868 2.216360 19 C 4.441304 4.372698 2.449608 4.854234 5.829410 20 C 4.723096 4.816309 2.436798 4.643021 6.144929 21 C 4.797910 2.527942 3.431161 6.002947 5.393952 22 C 3.914108 4.506134 6.162234 4.777044 2.434727 23 C 5.056846 5.074202 2.788950 5.161953 6.512713 24 C 4.940059 5.572657 7.019695 5.312337 3.585327 25 C 5.598237 3.473855 4.010410 6.515952 6.180184 26 C 6.159288 6.718069 8.317128 6.569298 4.720260 27 C 5.225248 5.824686 7.024809 5.364680 4.127749 28 C 7.354407 7.857635 9.422491 7.643537 5.971439 29 C 6.588629 7.106411 8.299045 6.631712 5.513393 30 C 7.537522 8.025854 9.413642 7.669407 6.301426 31 C 8.921440 9.363826 10.722225 8.981411 7.721564 32 H 1.095001 2.806553 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455212 4.189734 2.642437 34 H 2.721663 1.089878 2.897598 4.203661 3.033419 35 H 2.160560 4.172268 3.510023 1.090488 2.737889 36 H 2.170087 4.239847 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722417 38 H 3.227527 2.449988 2.685904 3.766344 3.750257 39 H 3.735102 3.917191 2.133568 3.577496 4.908418 40 H 5.159418 5.044436 3.426073 5.645909 6.479876 41 H 5.604074 5.735671 3.423559 5.339430 6.999091 42 H 4.942012 2.860816 3.752137 6.229885 5.528746 43 H 4.948869 5.363845 7.158918 5.825761 3.494291 44 H 6.457706 4.456949 4.797632 7.243130 7.037785 45 H 6.334164 6.888176 8.583652 6.863372 4.839144 46 H 4.580905 5.215632 6.173637 4.623100 3.727997 47 H 8.291592 8.765665 10.410312 8.612309 6.866426 48 H 7.060380 7.543553 8.550322 6.972327 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767527 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756177 1.392117 8.106935 2.428078 0.000000 21 C 3.402146 4.185287 6.869994 4.129243 4.805070 22 C 6.652196 7.247102 1.368375 8.007812 8.521451 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910923 7.745813 1.475049 9.258179 9.116978 25 C 4.534310 4.153482 7.384581 5.130847 4.785848 26 C 9.125832 9.106619 2.508050 10.487311 10.473694 27 C 8.099319 7.516239 2.484395 9.395449 8.888559 28 C 10.321826 10.101029 3.778910 11.674712 11.479463 29 C 9.422813 8.687776 3.763815 10.700587 10.047392 30 C 10.454171 9.913475 4.266661 11.770940 11.286168 31 C 11.808170 11.139182 5.704587 13.109487 12.500499 32 H 2.765963 3.846647 4.315005 3.985915 4.811552 33 H 4.123121 4.471000 3.659852 5.449165 5.722601 34 H 2.942021 4.210126 4.680886 4.229879 5.209933 35 H 4.551445 3.774428 4.071502 5.567597 4.933467 36 H 3.381185 2.958793 5.335361 4.156252 3.803235 37 H 4.574384 4.589653 4.290033 5.532068 5.540544 38 H 3.962679 2.851452 4.917951 5.012591 4.165489 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153590 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335569 4.693690 7.095115 3.997571 5.204931 43 H 7.567751 8.282183 2.213694 8.914860 9.544957 44 H 5.408558 4.672777 8.125195 5.877507 5.188405 45 H 9.249261 9.498273 2.735438 10.614102 10.840235 46 H 7.330645 6.551155 2.673433 8.581847 7.912473 47 H 11.257845 11.134432 4.655182 12.619675 12.511555 48 H 9.762003 8.771663 4.633878 10.984089 10.096355 21 22 23 24 25 21 C 0.000000 22 C 6.837811 0.000000 23 C 4.756549 8.826138 0.000000 24 C 7.934567 2.536669 9.768389 0.000000 25 C 2.091530 7.702333 5.217793 8.162967 0.000000 26 C 9.018405 3.022558 11.072186 1.401369 9.328399 27 C 8.100299 3.766765 9.714148 1.400860 7.980612 28 C 10.094731 4.404358 12.174966 2.421965 10.202564 29 C 9.281108 4.948093 10.948982 2.422034 8.982050 30 C 10.212510 5.203011 12.118533 2.791751 10.044365 31 C 11.474858 6.616758 13.395556 4.229693 11.163325 32 H 4.769745 4.230483 4.838647 5.697222 5.924837 33 H 3.245724 3.817284 6.102043 4.692549 3.888683 34 H 2.642747 4.444864 5.188093 5.972083 4.134697 35 H 6.321332 4.870030 5.694105 4.863491 6.510865 36 H 5.984513 5.798457 4.302508 6.375355 6.461744 37 H 6.875134 4.677801 5.930648 5.330810 7.535788 38 H 3.770863 5.622292 5.056985 5.623109 3.250997 39 H 4.680498 7.217182 3.372257 7.354249 4.238030 40 H 4.581407 8.524505 2.163060 9.986851 5.829512 41 H 5.641846 9.388825 2.141541 9.781189 5.300071 42 H 1.081185 6.861987 4.882244 8.273772 3.152448 43 H 7.557578 1.079923 9.796758 2.941685 8.488378 44 H 3.135873 8.551681 5.751247 8.775023 1.080506 45 H 9.162985 2.726933 11.317273 2.161999 9.694889 46 H 7.454941 4.031108 8.803342 2.146696 7.218880 47 H 10.969181 5.068157 13.169609 3.406309 11.139329 48 H 9.610287 5.890342 11.100749 3.406712 9.086230 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805508 6.152552 8.075687 7.531570 8.391764 33 H 5.792717 4.971675 6.892158 6.215991 7.073042 34 H 7.002944 6.439689 8.235327 7.760965 8.568227 35 H 6.183872 4.662476 7.124313 5.845830 6.978321 36 H 7.651087 6.349435 8.708743 7.584977 8.678826 37 H 6.461448 5.534630 7.555078 6.775371 7.690712 38 H 6.962018 5.267247 7.824812 6.357203 7.560729 39 H 8.745052 6.945557 9.631532 8.025164 9.310938 40 H 11.157771 10.230833 12.393538 11.562805 12.578041 41 H 11.162446 9.422359 12.094512 10.502150 11.793638 42 H 9.287850 8.600860 10.443793 9.836359 10.691880 43 H 2.916092 4.304250 4.246767 5.302422 5.276891 44 H 9.947171 8.448676 10.720522 9.341163 10.442391 45 H 1.084503 3.404051 2.133948 3.875354 3.386131 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398671 3.329165 0.000000 34 H 9.946919 2.562138 1.782539 0.000000 35 H 8.226904 3.061650 4.269609 4.699687 0.000000 36 H 9.963397 2.502390 4.747985 4.521844 1.777480 37 H 9.003313 2.488096 4.909166 4.831488 1.774752 38 H 8.741205 4.038719 2.568013 3.507108 3.450681 39 H 10.467928 4.301060 4.513786 4.670732 3.444611 40 H 13.943081 4.520720 6.127513 4.696264 6.453729 41 H 12.943851 5.785754 6.577198 6.217361 5.484670 42 H 12.000926 4.678417 3.636458 2.534657 6.707175 43 H 6.618955 5.166569 4.632182 5.206704 5.932628 44 H 11.473241 6.864979 4.778306 5.186493 7.124816 45 H 4.587349 6.825802 5.997185 7.006952 6.639299 46 H 4.600700 5.592623 4.468117 5.939821 3.822090 47 H 2.674357 8.951052 7.786848 9.075392 8.139036 48 H 2.673183 8.067999 6.701662 8.300851 6.074212 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801231 0.000000 39 H 3.095571 4.632686 2.389881 0.000000 40 H 4.975488 6.200922 5.988353 4.955792 0.000000 41 H 4.460488 6.230147 4.724755 2.501791 4.297665 42 H 6.205214 6.991475 4.582162 5.346224 4.212509 43 H 6.842708 5.654935 6.600621 8.272140 9.365418 44 H 7.148526 8.296891 3.768044 4.598894 6.604825 45 H 7.950824 6.661172 7.482080 9.248866 11.196747 46 H 5.533354 4.945315 4.345971 5.923672 9.468857 47 H 9.689022 8.460600 8.859073 10.691136 13.301383 48 H 7.840465 7.199101 6.449714 8.003788 11.902857 41 42 43 44 45 41 H 0.000000 42 H 6.127864 0.000000 43 H 10.431206 7.513237 0.000000 44 H 5.502909 4.168881 9.341037 0.000000 45 H 11.600605 9.310678 2.267056 10.392966 0.000000 46 H 8.400482 8.022837 4.774075 7.655329 4.295411 47 H 13.147645 11.271457 4.702734 11.667786 2.461253 48 H 10.446529 10.256036 6.322298 9.330844 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6615864562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2402 727. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000662 -0.000003323 -0.000002109 2 9 0.000000454 -0.000002411 -0.000000186 3 9 -0.000000386 0.000001270 0.000000610 4 8 -0.000000354 0.000001366 0.000000545 5 7 -0.000000091 -0.000001135 0.000002981 6 7 0.000000266 -0.000000315 -0.000001412 7 7 -0.000000457 -0.000000096 0.000003834 8 7 -0.000000370 -0.000001420 0.000004851 9 7 -0.000000539 0.000002688 -0.000001101 10 6 0.000000113 -0.000000007 0.000000427 11 6 0.000000175 -0.000000378 -0.000001505 12 6 0.000000178 -0.000001217 0.000001422 13 6 -0.000000248 0.000000323 0.000000150 14 6 -0.000000030 0.000000928 -0.000002779 15 6 0.000000345 -0.000000931 -0.000001620 16 6 0.000000260 -0.000000875 0.000000325 17 6 -0.000000400 0.000001947 0.000000717 18 6 0.000000199 -0.000001113 -0.000001763 19 6 0.000000028 -0.000000598 0.000000135 20 6 -0.000000569 0.000002224 0.000000753 21 6 0.000000631 -0.000001956 0.000004098 22 6 0.000000813 -0.000002649 -0.000001901 23 6 -0.000000081 0.000001002 0.000000571 24 6 0.000000186 -0.000000358 -0.000001578 25 6 -0.000000117 0.000000489 0.000005744 26 6 0.000000396 -0.000001095 -0.000002054 27 6 -0.000000260 0.000001345 -0.000001081 28 6 0.000000048 -0.000000454 -0.000001693 29 6 -0.000000479 0.000002095 -0.000000892 30 6 -0.000000109 0.000001266 -0.000001405 31 6 -0.000000214 0.000002238 -0.000001263 32 1 0.000000443 -0.000001472 -0.000001910 33 1 0.000000195 -0.000001440 0.000001653 34 1 0.000000426 -0.000002611 0.000000988 35 1 -0.000000254 0.000002024 -0.000002387 36 1 -0.000000149 0.000001490 -0.000002704 37 1 0.000000100 0.000000669 -0.000004038 38 1 -0.000000428 0.000001569 0.000001915 39 1 -0.000000608 0.000002917 0.000000866 40 1 0.000000347 -0.000001606 0.000000106 41 1 -0.000000773 0.000003487 0.000000994 42 1 0.000000333 -0.000003135 0.000003482 43 1 0.000000911 -0.000003718 -0.000002098 44 1 -0.000000613 0.000001020 0.000006214 45 1 0.000000631 -0.000002415 -0.000002413 46 1 -0.000000309 0.000001969 -0.000000742 47 1 0.000000357 -0.000001003 -0.000002184 48 1 -0.000000658 0.000003404 -0.000000564 ------------------------------------------------------------------- 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 0.000000297 RMS 0.000000055 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= 4.27D-11 DEPred=-4.78D-12 R=-8.95D+00 Trust test=-8.95D+00 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-6.15870839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29673 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53299 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 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 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09781 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94882 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89414 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11381 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 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2.10964 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08540 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 -0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 1.05748 D12 3.12682 0.00000 0.00000 0.00001 0.00001 3.12683 D13 1.96646 -0.00000 0.00000 0.00004 0.00004 1.96650 D14 -2.23937 0.00000 0.00000 0.00004 0.00004 -2.23933 D15 -0.17002 0.00000 0.00000 0.00004 0.00004 -0.16998 D16 -0.01983 0.00000 0.00000 0.00001 0.00001 -0.01983 D17 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12894 D18 -3.01906 0.00000 0.00000 -0.00002 -0.00002 -3.01908 D19 0.12972 -0.00000 0.00000 -0.00003 -0.00003 0.12969 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D22 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00406 -0.00000 0.00000 -0.00001 -0.00001 -0.00407 D25 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D26 0.01601 -0.00000 0.00000 -0.00001 -0.00001 0.01600 D27 -3.13318 -0.00000 0.00000 -0.00000 -0.00000 -3.13318 D28 -0.00732 0.00000 0.00000 0.00002 0.00002 -0.00731 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92888 0.00000 0.00000 0.00000 0.00000 -0.92888 D31 1.22447 0.00000 0.00000 0.00000 0.00000 1.22447 D32 -3.00921 0.00000 0.00000 0.00000 0.00000 -3.00921 D33 -2.99496 -0.00000 0.00000 -0.00000 -0.00000 -2.99496 D34 -0.84162 -0.00000 0.00000 -0.00000 -0.00000 -0.84162 D35 1.20789 -0.00000 0.00000 -0.00000 -0.00000 1.20789 D36 1.16506 -0.00000 0.00000 0.00000 0.00000 1.16506 D37 -2.96478 -0.00000 0.00000 0.00000 0.00000 -2.96478 D38 -0.91527 0.00000 0.00000 0.00000 0.00000 -0.91527 D39 1.29053 -0.00000 0.00000 -0.00001 -0.00001 1.29053 D40 -0.78989 -0.00000 0.00000 -0.00001 -0.00001 -0.78990 D41 -2.90117 -0.00000 0.00000 -0.00001 -0.00001 -2.90118 D42 -2.94490 -0.00000 0.00000 -0.00001 -0.00001 -2.94491 D43 1.25786 -0.00000 0.00000 -0.00001 -0.00001 1.25785 D44 -0.85341 -0.00000 0.00000 -0.00001 -0.00001 -0.85342 D45 -0.83210 -0.00000 0.00000 -0.00001 -0.00001 -0.83211 D46 -2.91252 -0.00000 0.00000 -0.00001 -0.00001 -2.91254 D47 1.25939 -0.00000 0.00000 -0.00001 -0.00001 1.25937 D48 -3.04268 -0.00000 0.00000 -0.00000 -0.00000 -3.04268 D49 0.10015 -0.00000 0.00000 -0.00001 -0.00001 0.10015 D50 1.18218 0.00000 0.00000 -0.00000 -0.00000 1.18218 D51 -1.95817 0.00000 0.00000 -0.00000 -0.00000 -1.95818 D52 -0.93663 -0.00000 0.00000 -0.00000 -0.00000 -0.93663 D53 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 D54 1.10609 0.00000 0.00000 0.00001 0.00001 1.10610 D55 -0.99505 0.00000 0.00000 0.00001 0.00001 -0.99505 D56 -3.08737 0.00000 0.00000 0.00001 0.00001 -3.08736 D57 -1.06305 -0.00000 0.00000 0.00001 0.00001 -1.06305 D58 3.11899 -0.00000 0.00000 0.00001 0.00001 3.11899 D59 1.02667 -0.00000 0.00000 0.00001 0.00001 1.02668 D60 -3.12888 0.00000 0.00000 0.00001 0.00001 -3.12888 D61 1.05315 0.00000 0.00000 0.00001 0.00001 1.05316 D62 -1.03916 0.00000 0.00000 0.00001 0.00001 -1.03915 D63 1.86191 0.00000 0.00000 0.00001 0.00001 1.86193 D64 -1.28302 0.00000 0.00000 0.00000 0.00000 -1.28301 D65 -2.25663 0.00000 0.00000 0.00001 0.00001 -2.25661 D66 0.88163 -0.00000 0.00000 0.00000 0.00000 0.88163 D67 -0.17297 0.00000 0.00000 0.00001 0.00001 -0.17296 D68 2.96528 -0.00000 0.00000 0.00000 0.00000 2.96528 D69 0.00760 0.00000 0.00000 -0.00000 -0.00000 0.00760 D70 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D71 -3.13517 0.00000 0.00000 0.00000 0.00000 -3.13517 D72 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D74 0.00766 -0.00000 0.00000 0.00000 0.00000 0.00766 D75 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 -0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 -0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00401 -0.00000 0.00000 0.00000 0.00000 -0.00401 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12664 -0.00000 0.00000 0.00001 0.00001 -3.12663 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95713 0.00000 0.00000 0.00007 0.00007 -2.95707 D90 0.18453 0.00000 0.00000 0.00007 0.00007 0.18459 D91 0.19261 0.00000 0.00000 0.00007 0.00007 0.19268 D92 -2.94891 0.00000 0.00000 0.00007 0.00007 -2.94884 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 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02108 0.00000 0.00000 0.00001 0.00001 0.02108 D103 0.00804 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12059 0.00000 0.00000 0.00001 0.00001 -3.12058 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00353 0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 -0.00001 -0.00001 3.12437 D112 -0.01067 -0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000282 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.934654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757914 -1.550568 2.613072 2 9 0 -3.555510 -0.924493 1.740379 3 9 0 -6.938739 -0.986786 -1.491327 4 8 0 -0.783487 0.306923 -1.221750 5 7 0 -2.203944 2.004670 0.784534 6 7 0 1.569242 -1.036889 0.238656 7 7 0 -1.994789 2.742631 -0.325250 8 7 0 -3.829897 3.466291 0.764785 9 7 0 8.696929 0.780192 -1.731236 10 6 0 -1.506686 -0.179447 -0.116631 11 6 0 -0.867547 -1.537790 0.291047 12 6 0 -1.387876 0.834099 1.047012 13 6 0 -2.976271 -0.397508 -0.489792 14 6 0 -0.783496 -2.491119 -0.903658 15 6 0 0.498765 -1.349435 0.899636 16 6 0 -3.934640 -0.764450 0.453136 17 6 0 -3.420285 -0.237487 -1.803047 18 6 0 2.669161 -0.932604 1.066612 19 6 0 -5.270057 -0.968577 0.152861 20 6 0 -4.752038 -0.433290 -2.158131 21 6 0 -3.306786 2.438583 1.412944 22 6 0 2.416287 -1.173654 2.389639 23 6 0 -5.651812 -0.795567 -1.168960 24 6 0 3.973952 -0.574156 0.479412 25 6 0 -2.993625 3.608040 -0.292576 26 6 0 5.158134 -0.666443 1.223073 27 6 0 4.034345 -0.131986 -0.848461 28 6 0 6.375403 -0.316965 0.660521 29 6 0 5.247165 0.218502 -1.422394 30 6 0 6.421053 0.127682 -0.666447 31 6 0 7.681721 0.489108 -1.256164 32 1 0 -1.519434 -1.969350 1.057746 33 1 0 -0.343567 1.144353 1.131949 34 1 0 -1.718995 0.407376 1.993638 35 1 0 -0.125214 -2.073276 -1.666047 36 1 0 -1.773570 -2.651026 -1.336561 37 1 0 -0.383525 -3.455340 -0.583033 38 1 0 -1.026600 1.241764 -1.341654 39 1 0 -2.695072 0.039465 -2.559112 40 1 0 -5.980302 -1.249144 0.920345 41 1 0 -5.093602 -0.310083 -3.178662 42 1 0 -3.674864 1.985528 2.323010 43 1 0 3.095594 -1.143314 3.228599 44 1 0 -3.115163 4.364815 -1.054162 45 1 0 5.135397 -1.024995 2.246338 46 1 0 3.117492 -0.064749 -1.421978 47 1 0 7.289604 -0.391582 1.238395 48 1 0 5.290832 0.562866 -2.449527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445131 0.000000 3 F 8.740848 4.679107 0.000000 4 O 4.531231 4.239658 6.295513 0.000000 5 N 4.975527 3.364575 6.045382 2.987510 0.000000 6 N 2.561244 5.341431 8.682229 3.077979 4.877088 7 N 5.885802 4.488928 6.301661 2.864199 1.349057 8 N 7.045073 4.506224 5.880887 4.817524 2.186425 9 N 9.345235 12.848359 15.737023 9.505886 11.254220 10 C 3.802587 2.863784 5.661165 1.407431 2.463460 11 C 2.834447 3.114777 6.351365 2.387172 3.818181 12 C 3.569817 2.876115 6.369526 2.406342 1.450895 13 C 4.990136 2.363661 4.129343 2.416669 2.826810 14 C 3.953224 4.138757 6.363599 2.816064 5.007971 15 C 1.744557 4.162280 7.820786 2.981270 4.309049 16 C 5.225263 1.351425 3.585384 3.725969 3.282249 17 C 6.219617 3.611942 3.610837 2.754449 3.633501 18 C 2.535012 6.261035 9.942723 4.323634 5.696867 19 C 6.536650 2.337056 2.342687 4.862691 4.317437 20 C 7.373755 4.107474 2.352159 4.144166 4.593007 21 C 5.820260 3.388120 5.775727 4.225236 1.341432 22 C 1.715280 6.012152 10.129824 5.047058 5.833063 23 C 7.480534 3.588225 1.340398 4.991879 4.852346 24 C 3.981053 7.642354 11.096888 5.128693 6.701480 25 C 7.009142 4.999248 6.173602 4.079883 2.086759 26 C 4.698480 8.732800 12.401812 6.498267 7.843937 27 C 4.972885 8.058291 11.025087 4.852164 6.793247 28 C 6.073748 10.007907 13.503536 7.428452 8.888788 29 C 6.290308 9.423198 12.245560 6.034637 7.973703 30 C 6.755954 10.316574 13.431550 7.228132 8.945334 31 C 8.189650 11.715498 14.696646 8.467238 10.207239 32 H 2.789397 2.388162 6.068943 3.304412 4.041785 33 H 3.266433 3.868706 7.410777 2.536675 2.078904 34 H 3.217503 2.282718 6.429183 3.350222 2.061177 35 H 4.400454 4.968940 6.901820 2.509197 5.191926 36 H 4.818612 3.952693 5.428869 3.121363 5.134176 37 H 3.891802 4.675994 7.063257 3.836998 5.915730 38 H 5.159599 4.537287 6.319986 0.973348 2.547320 39 H 6.418942 4.489453 4.494671 2.348239 3.909374 40 H 6.954116 2.580207 2.608370 5.832392 4.986645 41 H 8.326057 5.190394 2.590282 4.773603 5.423571 42 H 5.677819 2.970172 5.834098 4.872689 2.128586 43 H 2.451424 6.819081 11.090088 6.079151 6.630864 44 H 7.964991 5.998345 6.591698 4.683085 3.127525 45 H 4.424147 8.706202 12.639476 6.988193 8.073516 46 H 4.904783 7.434286 10.098651 3.923757 6.121182 47 H 6.774656 10.869797 14.500049 8.468473 9.801809 48 H 7.116450 9.900774 12.364546 6.202443 8.289126 6 7 8 9 10 6 N 0.000000 7 N 5.225426 0.000000 8 N 7.050259 2.253771 0.000000 9 N 7.614866 10.960876 13.052457 0.000000 10 C 3.212907 2.969901 4.411985 10.375048 0.000000 11 C 2.488291 4.469061 5.834447 10.046984 1.555569 12 C 3.591460 2.427744 3.601604 10.460634 1.547726 13 C 4.647703 3.294064 4.151094 11.797956 1.531822 14 C 2.992498 5.403140 6.896013 10.063042 2.546810 15 C 1.296341 4.946025 6.476629 8.869424 2.534464 16 C 5.514793 4.082711 4.243497 12.911775 2.561605 17 C 5.450043 3.618982 4.525429 12.160087 2.551318 18 C 1.380655 6.098940 7.853607 6.862624 4.405112 19 C 6.840179 4.972831 4.702825 14.201575 3.854648 20 C 6.787304 4.587848 4.959891 13.510347 3.842455 21 C 6.101927 2.198886 1.322852 12.518998 3.526194 22 C 2.315797 6.493497 7.948840 7.761803 4.760205 23 C 7.360927 5.157957 5.022168 14.445953 4.320772 24 C 2.460633 6.875640 8.792424 5.387739 5.527066 25 C 6.532789 1.321996 1.355528 12.113444 4.072715 26 C 3.739847 8.073624 9.903243 4.831538 6.815556 27 C 2.842077 6.699823 8.797526 4.832293 5.589352 28 C 4.878057 8.966213 10.884487 3.509094 7.921503 29 C 4.226371 7.747312 9.885593 3.508811 6.890420 30 C 5.071046 8.819340 10.875510 2.595989 7.952715 31 C 6.474994 9.978968 12.060896 1.158047 9.282905 32 H 3.328711 4.933701 5.913566 10.941320 2.140812 33 H 3.035560 2.721113 4.204843 9.490048 2.159686 34 H 3.997295 3.302532 3.914453 11.068205 2.200607 35 H 2.751940 5.337228 7.093689 9.272365 2.809936 36 H 4.032511 5.492106 6.787172 11.025443 2.769144 37 H 3.215179 6.409171 7.848762 10.085273 3.494352 38 H 3.798425 2.055011 4.152599 9.742271 1.936751 39 H 5.212525 3.575982 4.907062 11.446036 2.725050 40 H 7.583229 5.776685 5.184956 15.052249 4.715168 41 H 7.523284 5.202275 5.604348 13.909079 4.717951 42 H 6.401576 3.226320 2.155170 13.074823 3.916626 43 H 3.358696 7.324099 8.676478 7.724946 5.770667 44 H 7.265909 2.101911 2.150990 12.362584 4.910854 45 H 4.092479 8.464492 10.136230 5.635983 7.100411 46 H 2.469785 5.934611 8.094220 5.651521 4.806257 47 H 5.842811 9.923116 11.779253 3.488886 8.902574 48 H 4.861664 7.895834 10.096999 3.487789 7.224935 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530142 0.000000 14 C 1.530758 3.902238 3.059862 0.000000 15 C 1.507537 2.889456 3.861678 2.489880 0.000000 16 C 3.167236 3.064972 1.393639 3.840831 4.494068 17 C 3.548589 3.660849 1.395490 3.583352 4.888750 18 C 3.670975 4.425062 5.880444 4.269868 2.216359 19 C 4.441305 4.372697 2.449607 4.854235 5.829411 20 C 4.723099 4.816306 2.436797 4.643025 6.144932 21 C 4.797925 2.527942 3.431189 6.002966 5.393959 22 C 3.914109 4.506148 6.162240 4.777042 2.434727 23 C 5.056848 5.074199 2.788949 5.161955 6.512715 24 C 4.940060 5.572661 7.019699 5.312339 3.585327 25 C 5.598249 3.473856 4.010438 6.515967 6.180188 26 C 6.159282 6.718101 8.317138 6.569277 4.720255 27 C 5.225257 5.824656 7.024805 5.364713 4.127754 28 C 7.354404 7.857660 9.422501 7.643523 5.971435 29 C 6.588638 7.106384 8.299043 6.631742 5.513397 30 C 7.537525 8.025854 9.413647 7.669414 6.301427 31 C 8.921444 9.363825 10.722230 8.981420 7.721565 32 H 1.095001 2.806555 2.643470 2.158924 2.117173 33 H 2.859293 1.092727 3.455215 4.189736 2.642437 34 H 2.721663 1.089878 2.897586 4.203660 3.033429 35 H 2.160560 4.172269 3.510028 1.090488 2.737886 36 H 2.170088 4.239844 2.691069 1.092347 3.443577 37 H 2.162242 4.697345 4.010158 1.092017 2.722420 38 H 3.227527 2.449986 2.685907 3.766344 3.750257 39 H 3.735103 3.917185 2.133567 3.577500 4.908419 40 H 5.159417 5.044434 3.426072 5.645908 6.479876 41 H 5.604078 5.735667 3.423559 5.339435 6.999095 42 H 4.942031 2.860817 3.752165 6.229908 5.528757 43 H 4.948870 5.363860 7.158926 5.825759 3.494293 44 H 6.457717 4.456950 4.797659 7.243145 7.037788 45 H 6.334150 6.888229 8.583665 6.863329 4.839134 46 H 4.580922 5.215571 6.173626 4.623162 3.728007 47 H 8.291585 8.765705 10.410325 8.612282 6.866421 48 H 7.060393 7.543507 8.550315 6.972374 6.151235 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767531 0.000000 19 C 1.383897 2.789574 7.991709 0.000000 20 C 2.756179 1.392117 8.106940 2.428078 0.000000 21 C 3.402184 4.185311 6.869992 4.129284 4.805100 22 C 6.652200 7.247109 1.368375 8.007816 8.521457 23 C 2.362381 2.386050 8.617143 1.386679 1.385388 24 C 7.910925 7.745819 1.475049 9.258181 9.116983 25 C 4.534343 4.153510 7.384578 5.130885 4.785882 26 C 9.125840 9.106628 2.508049 10.487317 10.473701 27 C 8.099314 7.516240 2.484396 9.395447 8.888562 28 C 10.321833 10.101039 3.778909 11.674719 11.479472 29 C 9.422810 8.687779 3.763815 10.700586 10.047397 30 C 10.454174 9.913483 4.266661 11.770944 11.286176 31 C 11.808173 11.139190 5.704586 13.109491 12.500508 32 H 2.765964 3.846650 4.315003 3.985917 4.811556 33 H 4.123120 4.471003 3.659856 5.449164 5.722604 34 H 2.942007 4.210113 4.680902 4.229864 5.209919 35 H 4.551448 3.774438 4.071497 5.567602 4.933477 36 H 3.381184 2.958792 5.335360 4.156252 3.803235 37 H 4.574380 4.589654 4.290036 5.532064 5.540544 38 H 3.962683 2.851454 4.917954 5.012595 4.165492 39 H 3.355063 1.083638 6.547197 3.873177 2.148346 40 H 2.153589 3.872208 8.656488 1.082680 3.413395 41 H 3.839218 2.167390 8.869632 3.400558 1.083203 42 H 3.335610 4.693714 7.095117 3.997615 5.204960 43 H 7.567756 8.282190 2.213693 8.914866 9.544963 44 H 5.408591 4.672806 8.125191 5.877546 5.188442 45 H 9.249272 9.498283 2.735436 10.614109 10.840241 46 H 7.330634 6.551151 2.673435 8.581842 7.912474 47 H 11.257856 11.134444 4.655181 12.619683 12.511566 48 H 9.761996 8.771662 4.633878 10.984085 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837818 0.000000 23 C 4.756585 8.826143 0.000000 24 C 7.934559 2.536668 9.768393 0.000000 25 C 2.091529 7.702339 5.217832 8.162957 0.000000 26 C 9.018432 3.022560 11.072192 1.401369 9.328429 27 C 8.100245 3.766759 9.714149 1.400860 7.980549 28 C 10.094749 4.404357 12.174973 2.421965 10.202585 29 C 9.281055 4.948087 10.948985 2.422033 8.981986 30 C 10.212491 5.203008 12.118539 2.791751 10.044343 31 C 11.474836 6.616755 13.395563 4.229693 11.163299 32 H 4.769766 4.230481 4.838650 5.697221 5.924854 33 H 3.245714 3.817294 6.102043 4.692552 3.888681 34 H 2.642742 4.444888 5.188077 5.972097 4.134695 35 H 6.321349 4.870024 5.694113 4.863488 6.510880 36 H 5.984534 5.798456 4.302509 6.375356 6.461761 37 H 6.875151 4.677800 5.930645 5.330817 7.535803 38 H 3.770866 5.622300 5.056988 5.623110 3.251003 39 H 4.680512 7.217187 3.372257 7.354254 4.238048 40 H 4.581449 8.524507 2.163060 9.986851 5.829550 41 H 5.641872 9.388831 2.141541 9.781195 5.300102 42 H 1.081185 6.861996 4.882280 8.273767 3.152447 43 H 7.557584 1.079923 9.796764 2.941680 8.488383 44 H 3.135873 8.551686 5.751288 8.775012 1.080506 45 H 9.163044 2.726938 11.317278 2.161998 9.694952 46 H 7.454851 4.031102 8.803341 2.146696 7.218773 47 H 10.969220 5.068158 13.169618 3.406309 11.139374 48 H 9.610205 5.890335 11.100751 3.406711 9.086130 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721613 3.722275 2.455586 2.455183 1.437942 32 H 6.805499 6.152560 8.075681 7.531577 8.391765 33 H 5.792754 4.971637 6.892188 6.215959 7.073043 34 H 7.002983 6.439671 8.235360 7.760950 8.568236 35 H 6.183847 4.662509 7.124294 5.845859 6.978326 36 H 7.651067 6.349463 8.708728 7.585004 8.678832 37 H 6.461420 5.534682 7.555060 6.775419 7.690727 38 H 6.962041 5.267218 7.824832 6.357178 7.560729 39 H 8.745061 6.945558 9.631542 8.025167 9.310945 40 H 11.157775 10.230829 12.393543 11.562803 12.578043 41 H 11.162453 9.422365 12.094521 10.502159 11.793648 42 H 9.287877 8.600813 10.443812 9.836311 10.691865 43 H 2.916095 4.304237 4.246766 5.302409 5.276883 44 H 9.947201 8.448609 10.720543 9.341094 10.442367 45 H 1.084503 3.404051 2.133949 3.875354 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398671 3.329161 0.000000 34 H 9.946927 2.562137 1.782539 0.000000 35 H 8.226910 3.061649 4.269612 4.699688 0.000000 36 H 9.963405 2.502393 4.747984 4.521839 1.777480 37 H 9.003330 2.488094 4.909168 4.831489 1.774752 38 H 8.741204 4.038719 2.568021 3.507105 3.450683 39 H 10.467936 4.301061 4.513788 4.670719 3.444620 40 H 13.943083 4.520720 6.127510 4.696248 6.453732 41 H 12.943862 5.785758 6.577201 6.217347 5.484682 42 H 12.000907 4.678443 3.636446 2.534654 6.707195 43 H 6.618947 5.166568 4.632191 5.206731 5.932621 44 H 11.473213 6.864995 4.778305 5.186491 7.124831 45 H 4.587351 6.825784 5.997248 7.007014 6.639252 46 H 4.600700 5.592640 4.468042 5.939777 3.822158 47 H 2.674358 8.951042 7.786895 9.075439 8.139006 48 H 2.673182 8.068012 6.701608 8.300818 6.074261 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801232 0.000000 39 H 3.095568 4.632689 2.389880 0.000000 40 H 4.975488 6.200915 5.988357 4.955792 0.000000 41 H 4.460489 6.230149 4.724757 2.501794 4.297665 42 H 6.205240 6.991497 4.582166 5.346239 4.212555 43 H 6.842707 5.654933 6.600628 8.272145 9.365422 44 H 7.148542 8.296905 3.768050 4.598914 6.604865 45 H 7.950784 6.661111 7.482118 9.248874 11.196752 46 H 5.533409 4.945407 4.345909 5.923667 9.468850 47 H 9.688995 8.460563 8.859104 10.691147 13.301390 48 H 7.840509 7.199174 6.449670 8.003788 11.902852 41 42 43 44 45 41 H 0.000000 42 H 6.127890 0.000000 43 H 10.431213 7.513245 0.000000 44 H 5.502944 4.168880 9.341040 0.000000 45 H 11.600609 9.310737 2.267075 10.393031 0.000000 46 H 8.400487 8.022759 4.774060 7.655215 4.295411 47 H 13.147655 11.271495 4.702737 11.667832 2.461254 48 H 10.446538 10.255963 6.322282 9.330735 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894070 0.0617387 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6597653824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3609 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1623 869. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000001093 -0.000002706 -0.000001529 2 9 0.000000635 -0.000002447 -0.000000047 3 9 -0.000000083 0.000001305 0.000000671 4 8 -0.000000228 0.000001514 0.000001021 5 7 0.000000539 -0.000001094 0.000003434 6 7 -0.000000128 0.000000194 -0.000001966 7 7 0.000000069 0.000001148 0.000004548 8 7 0.000000713 -0.000000635 0.000006488 9 7 -0.000000385 0.000002878 -0.000001119 10 6 -0.000000492 0.000000095 -0.000000192 11 6 0.000000219 -0.000000668 -0.000001715 12 6 0.000000102 -0.000001866 0.000001592 13 6 0.000000304 0.000000395 0.000000896 14 6 -0.000000048 0.000001313 -0.000002645 15 6 0.000000291 -0.000001562 -0.000001851 16 6 -0.000000072 -0.000000817 -0.000000370 17 6 -0.000000450 0.000001863 0.000000628 18 6 0.000000635 -0.000001171 -0.000001532 19 6 0.000000382 -0.000000643 0.000000568 20 6 -0.000000327 0.000002360 0.000000769 21 6 -0.000001096 -0.000002374 0.000003397 22 6 0.000000332 -0.000003084 -0.000002077 23 6 -0.000000663 0.000000910 0.000000443 24 6 0.000000073 -0.000000156 -0.000001602 25 6 -0.000000954 -0.000000956 0.000003768 26 6 0.000000178 -0.000001254 -0.000001819 27 6 -0.000000091 0.000001224 -0.000000907 28 6 0.000000555 -0.000000161 -0.000002108 29 6 -0.000000333 0.000002200 -0.000001204 30 6 -0.000000406 0.000001255 -0.000001095 31 6 -0.000000411 0.000001860 -0.000001177 32 1 0.000000329 -0.000001340 -0.000001955 33 1 0.000000232 -0.000001457 0.000001419 34 1 0.000000598 -0.000002519 0.000001146 35 1 -0.000000277 0.000001953 -0.000002434 36 1 -0.000000095 0.000001461 -0.000002668 37 1 0.000000148 0.000000640 -0.000003981 38 1 -0.000000419 0.000001444 0.000001799 39 1 -0.000000762 0.000002878 0.000000713 40 1 0.000000229 -0.000001583 -0.000000050 41 1 -0.000000767 0.000003473 0.000000982 42 1 0.000000690 -0.000003144 0.000003393 43 1 0.000000782 -0.000003804 -0.000001979 44 1 -0.000000540 0.000001100 0.000006253 45 1 0.000000657 -0.000002298 -0.000002502 46 1 -0.000000444 0.000001919 -0.000000766 47 1 0.000000301 -0.000000953 -0.000002210 48 1 -0.000000619 0.000003310 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006488 RMS 0.000001737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000848 RMS 0.000000140 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 5.41D-11 DEPred=-2.93D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.10129274D-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: 0.28061 0.71939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29673 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53299 -0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09781 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90139 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 0.00000 -0.00000 1.92117 A13 1.91104 0.00000 -0.00000 0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 0.00000 1.94104 A16 1.94882 -0.00000 -0.00000 0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 -0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89414 -0.00000 -0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13222 0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 0.00000 -0.00000 1.89916 A35 1.89555 0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11381 0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 0.00000 -0.00000 2.18059 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 -0.00000 0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 -0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 -0.00000 0.00000 -0.00000 2.09167 A54 1.92503 -0.00000 0.00000 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2.07696 -0.00000 -0.00000 0.00000 -0.00000 2.07696 A74 2.10050 0.00000 0.00000 -0.00000 0.00000 2.10050 A75 2.08683 -0.00000 -0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 0.00000 -0.00000 0.00000 -0.00000 2.10250 A77 2.09384 0.00000 0.00000 -0.00000 0.00000 2.09384 A78 2.08717 -0.00000 -0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 0.00000 -0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 0.00000 0.00000 -0.00000 0.00000 2.10049 A82 2.09100 -0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 -0.00000 -0.00000 0.00000 -0.00000 3.14173 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 -3.13837 0.00000 0.00000 -0.00000 0.00000 -3.13837 D3 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12660 0.00000 0.00001 -0.00000 0.00001 3.12661 D5 -2.90018 0.00000 -0.00001 0.00000 -0.00000 -2.90018 D6 -0.82131 -0.00000 -0.00001 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0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000193 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.084877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550566 2.613070 2 9 0 -3.555508 -0.924494 1.740375 3 9 0 -6.938735 -0.986769 -1.491334 4 8 0 -0.783482 0.306935 -1.221742 5 7 0 -2.203942 2.004667 0.784554 6 7 0 1.569243 -1.036890 0.238653 7 7 0 -1.994786 2.742639 -0.325223 8 7 0 -3.829918 3.466263 0.764795 9 7 0 8.696931 0.780180 -1.731242 10 6 0 -1.506684 -0.179442 -0.116628 11 6 0 -0.867547 -1.537789 0.291042 12 6 0 -1.387871 0.834096 1.047022 13 6 0 -2.976268 -0.397499 -0.489792 14 6 0 -0.783496 -2.491110 -0.903669 15 6 0 0.498765 -1.349438 0.899632 16 6 0 -3.934638 -0.764445 0.453132 17 6 0 -3.420280 -0.237472 -1.803047 18 6 0 2.669161 -0.932606 1.066610 19 6 0 -5.270055 -0.968570 0.152856 20 6 0 -4.752032 -0.433272 -2.158133 21 6 0 -3.306801 2.438558 1.412951 22 6 0 2.416285 -1.173656 2.389637 23 6 0 -5.651809 -0.795553 -1.168964 24 6 0 3.973953 -0.574158 0.479411 25 6 0 -2.993639 3.608029 -0.292559 26 6 0 5.158129 -0.666393 1.223088 27 6 0 4.034352 -0.132041 -0.848480 28 6 0 6.375398 -0.316918 0.660534 29 6 0 5.247172 0.218443 -1.422416 30 6 0 6.421054 0.127674 -0.666452 31 6 0 7.681722 0.489096 -1.256170 32 1 0 -1.519435 -1.969352 1.057737 33 1 0 -0.343562 1.144351 1.131953 34 1 0 -1.718983 0.407368 1.993648 35 1 0 -0.125217 -2.073262 -1.666057 36 1 0 -1.773570 -2.651018 -1.336570 37 1 0 -0.383521 -3.455332 -0.583049 38 1 0 -1.026597 1.241775 -1.341642 39 1 0 -2.695067 0.039483 -2.559112 40 1 0 -5.980301 -1.249140 0.920337 41 1 0 -5.093595 -0.310060 -3.178664 42 1 0 -3.674880 1.985491 2.323011 43 1 0 3.095591 -1.143321 3.228599 44 1 0 -3.115179 4.364808 -1.054140 45 1 0 5.135387 -1.024900 2.246369 46 1 0 3.117504 -0.064845 -1.422009 47 1 0 7.289594 -0.391494 1.238421 48 1 0 5.290845 0.562765 -2.449563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531224 4.239656 6.295513 0.000000 5 N 4.975513 3.364567 6.045381 2.987511 0.000000 6 N 2.561245 5.341430 8.682227 3.077976 4.877089 7 N 5.885790 4.488922 6.301662 2.864203 1.349057 8 N 7.045061 4.506196 5.880847 4.817516 2.186425 9 N 9.345236 12.848358 15.737017 9.505882 11.254227 10 C 3.802582 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351363 2.387172 3.818180 12 C 3.569805 2.876113 6.369528 2.406341 1.450895 13 C 4.990132 2.363660 4.129343 2.416669 2.826809 14 C 3.953228 4.138757 6.363597 2.816066 5.007971 15 C 1.744557 4.162278 7.820784 2.981268 4.309047 16 C 5.225260 1.351425 3.585384 3.725968 3.282245 17 C 6.219614 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261033 9.942720 4.323629 5.696864 19 C 6.536648 2.337056 2.342687 4.862691 4.317433 20 C 7.373752 4.107473 2.352159 4.144167 4.593008 21 C 5.820248 3.388093 5.775698 4.225229 1.341433 22 C 1.715280 6.012149 10.129821 5.047051 5.833054 23 C 7.480532 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642352 11.096884 5.128688 6.701480 25 C 7.009131 4.999228 6.173574 4.079877 2.086759 26 C 4.698480 8.732793 12.401808 6.498254 7.843912 27 C 4.972887 8.058296 11.025084 4.852170 6.793279 28 C 6.073749 10.007902 13.503532 7.428440 8.888768 29 C 6.290309 9.423202 12.245555 6.034641 7.973732 30 C 6.755955 10.316572 13.431544 7.228127 8.945338 31 C 8.189651 11.715497 14.696641 8.467234 10.207245 32 H 2.789400 2.388162 6.068941 3.304412 4.041782 33 H 3.266425 3.868707 7.410777 2.536667 2.078904 34 H 3.217484 2.282724 6.429194 3.350222 2.061178 35 H 4.400461 4.968938 6.901814 2.509196 5.191926 36 H 4.818615 3.952693 5.428868 3.121369 5.134178 37 H 3.891809 4.675997 7.063258 3.836997 5.915730 38 H 5.159592 4.537284 6.319984 0.973348 2.547323 39 H 6.418940 4.489454 4.494670 2.348243 3.909380 40 H 6.954116 2.580209 2.608369 5.832392 4.986641 41 H 8.326054 5.190393 2.590282 4.773604 5.423574 42 H 5.677806 2.970139 5.834065 4.872680 2.128586 43 H 2.451421 6.819077 11.090084 6.079144 6.630854 44 H 7.964981 5.998326 6.591669 4.683079 3.127525 45 H 4.424148 8.706192 12.639474 6.988175 8.073471 46 H 4.904784 7.434296 10.098648 3.923776 6.121240 47 H 6.774657 10.869788 14.500044 8.468457 9.801776 48 H 7.116452 9.900782 12.364541 6.202455 8.289175 6 7 8 9 10 6 N 0.000000 7 N 5.225428 0.000000 8 N 7.050260 2.253771 0.000000 9 N 7.614865 10.960882 13.052479 0.000000 10 C 3.212906 2.969902 4.411972 10.375047 0.000000 11 C 2.488290 4.469062 5.834434 10.046982 1.555569 12 C 3.591459 2.427744 3.601604 10.460635 1.547727 13 C 4.647701 3.294064 4.151068 11.797953 1.531821 14 C 2.992496 5.403143 6.895996 10.063036 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534463 16 C 5.514792 4.082708 4.243465 12.911773 2.561604 17 C 5.450041 3.618986 4.525403 12.160081 2.551318 18 C 1.380655 6.098937 7.853609 6.862625 4.405110 19 C 6.840177 4.972828 4.702787 14.201572 3.854647 20 C 6.787302 4.587851 4.959857 13.510341 3.842455 21 C 6.101927 2.198886 1.322852 12.519015 3.526182 22 C 2.315797 6.493488 7.948838 7.761806 4.760201 23 C 7.360925 5.157957 5.022130 14.445948 4.320771 24 C 2.460633 6.875640 8.792432 5.387740 5.527065 25 C 6.532790 1.321996 1.355529 12.113462 4.072705 26 C 3.739851 8.073596 9.903225 4.831538 6.815548 27 C 2.842072 6.699858 8.797568 4.832293 5.589359 28 C 4.878060 8.966191 10.884475 3.509093 7.921495 29 C 4.226366 7.747345 9.885636 3.508811 6.890426 30 C 5.071045 8.819344 10.875527 2.595989 7.952714 31 C 6.474993 9.978974 12.060916 1.158047 9.282904 32 H 3.328711 4.933700 5.913549 10.941319 2.140811 33 H 3.035560 2.721108 4.204849 9.490049 2.159684 34 H 3.997289 3.302533 3.914456 11.068201 2.200610 35 H 2.751941 5.337230 7.093673 9.272360 2.809935 36 H 4.032510 5.492112 6.787152 11.025438 2.769147 37 H 3.215174 6.409173 7.848746 10.085262 3.494352 38 H 3.798425 2.055016 4.152594 9.742271 1.936751 39 H 5.212524 3.575990 4.907043 11.446031 2.725052 40 H 7.583229 5.776682 5.184918 15.052247 4.715167 41 H 7.523281 5.202280 5.604317 13.909071 4.717950 42 H 6.401575 3.226319 2.155171 13.074840 3.916612 43 H 3.358696 7.324088 8.676478 7.724952 5.770662 44 H 7.265911 2.101911 2.150991 12.362603 4.910844 45 H 4.092487 8.464443 10.136188 5.635982 7.100399 46 H 2.469774 5.934679 8.094289 5.651522 4.806273 47 H 5.842815 9.923078 11.779226 3.488884 8.902563 48 H 4.861658 7.895890 10.097065 3.487790 7.224946 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494068 17 C 3.548588 3.660851 1.395490 3.583350 4.888748 18 C 3.670975 4.425057 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854234 5.829410 20 C 4.723097 4.816308 2.436798 4.643023 6.144930 21 C 4.797913 2.527942 3.431166 6.002951 5.393954 22 C 3.914108 4.506139 6.162236 4.777043 2.434727 23 C 5.056846 5.074201 2.788950 5.161954 6.512714 24 C 4.940059 5.572658 7.019696 5.312337 3.585327 25 C 5.598240 3.473855 4.010418 6.515956 6.180185 26 C 6.159286 6.718079 8.317131 6.569291 4.720259 27 C 5.225251 5.824677 7.024807 5.364691 4.127750 28 C 7.354406 7.857643 9.422494 7.643533 5.971438 29 C 6.588632 7.106402 8.299044 6.631721 5.513394 30 C 7.537523 8.025854 9.413643 7.669409 6.301427 31 C 8.921442 9.363826 10.722226 8.981414 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642437 34 H 2.721663 1.089878 2.897594 4.203661 3.033422 35 H 2.160560 4.172268 3.510025 1.090488 2.737888 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449987 2.685905 3.766344 3.750257 39 H 3.735103 3.917189 2.133568 3.577498 4.908419 40 H 5.159418 5.044436 3.426072 5.645908 6.479876 41 H 5.604076 5.735669 3.423559 5.339433 6.999093 42 H 4.942016 2.860816 3.752141 6.229889 5.528750 43 H 4.948869 5.363850 7.158921 5.825761 3.494292 44 H 6.457709 4.456949 4.797640 7.243134 7.037785 45 H 6.334159 6.888193 8.583656 6.863358 4.839141 46 H 4.580910 5.215613 6.173633 4.623120 3.728000 47 H 8.291590 8.765678 10.410316 8.612300 6.866425 48 H 7.060384 7.543538 8.550319 6.972341 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767528 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402155 4.185290 6.869994 4.129252 4.805074 22 C 6.652197 7.247105 1.368375 8.007813 8.521453 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745815 1.475049 9.258179 9.116979 25 C 4.534321 4.153489 7.384579 5.130860 4.785857 26 C 9.125835 9.106622 2.508050 10.487313 10.473696 27 C 8.099317 7.516239 2.484395 9.395448 8.888559 28 C 10.321828 10.101032 3.778909 11.674714 11.479465 29 C 9.422812 8.687777 3.763815 10.700586 10.047393 30 C 10.454171 9.913477 4.266661 11.770941 11.286170 31 C 11.808171 11.139184 5.704587 13.109488 12.500502 32 H 2.765963 3.846649 4.315004 3.985916 4.811554 33 H 4.123121 4.471001 3.659853 5.449165 5.722602 34 H 2.942017 4.210121 4.680891 4.229874 5.209928 35 H 4.551445 3.774432 4.071500 5.567598 4.933471 36 H 3.381184 2.958794 5.335361 4.156251 3.803236 37 H 4.574382 4.589654 4.290034 5.532066 5.540544 38 H 3.962681 2.851453 4.917951 5.012593 4.165491 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335577 4.693691 7.095117 3.997578 5.204933 43 H 7.567753 8.282185 2.213693 8.914862 9.544959 44 H 5.408569 4.672785 8.125193 5.877521 5.188416 45 H 9.249265 9.498276 2.735438 10.614104 10.840237 46 H 7.330641 6.551153 2.673433 8.581845 7.912472 47 H 11.257849 11.134435 4.655182 12.619677 12.511558 48 H 9.762001 8.771662 4.633878 10.984087 10.096356 21 22 23 24 25 21 C 0.000000 22 C 6.837815 0.000000 23 C 4.756555 8.826140 0.000000 24 C 7.934566 2.536669 9.768390 0.000000 25 C 2.091530 7.702335 5.217805 8.162963 0.000000 26 C 9.018415 3.022558 11.072188 1.401369 9.328407 27 C 8.100283 3.766763 9.714148 1.400860 7.980591 28 C 10.094739 4.404358 12.174968 2.421965 10.202570 29 C 9.281092 4.948091 10.948982 2.422034 8.982028 30 C 10.212505 5.203010 12.118535 2.791751 10.044357 31 C 11.474853 6.616757 13.395558 4.229693 11.163316 32 H 4.769751 4.230482 4.838648 5.697222 5.924842 33 H 3.245722 3.817287 6.102043 4.692550 3.888682 34 H 2.642746 4.444872 5.188088 5.972088 4.134697 35 H 6.321336 4.870028 5.694108 4.863490 6.510868 36 H 5.984517 5.798457 4.302508 6.375355 6.461748 37 H 6.875137 4.677801 5.930647 5.330812 7.535792 38 H 3.770862 5.622294 5.056987 5.623108 3.250998 39 H 4.680498 7.217183 3.372257 7.354251 4.238033 40 H 4.581418 8.524506 2.163060 9.986851 5.829525 41 H 5.641849 9.388827 2.141541 9.781191 5.300079 42 H 1.081185 6.861992 4.882248 8.273772 3.152447 43 H 7.557582 1.079923 9.796760 2.941683 8.488380 44 H 3.135873 8.551682 5.751261 8.775018 1.080506 45 H 9.163005 2.726934 11.317274 2.161999 9.694908 46 H 7.454912 4.031106 8.803341 2.146696 7.218845 47 H 10.969195 5.068157 13.169612 3.406309 11.139343 48 H 9.610261 5.890340 11.100749 3.406711 9.086197 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805505 6.152555 8.075685 7.531572 8.391764 33 H 5.792729 4.971663 6.892167 6.215981 7.073042 34 H 7.002956 6.439684 8.235338 7.760960 8.568230 35 H 6.183864 4.662486 7.124307 5.845839 6.978323 36 H 7.651081 6.349444 8.708738 7.584985 8.678828 37 H 6.461439 5.534647 7.555072 6.775386 7.690717 38 H 6.962024 5.267237 7.824816 6.357193 7.560727 39 H 8.745055 6.945557 9.631535 8.025165 9.310940 40 H 11.157772 10.230831 12.393540 11.562804 12.578041 41 H 11.162448 9.422360 12.094515 10.502152 11.793641 42 H 9.287861 8.600846 10.443802 9.836345 10.691878 43 H 2.916093 4.304246 4.246767 5.302418 5.276889 44 H 9.947179 8.448653 10.720527 9.341139 10.442382 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398671 3.329164 0.000000 34 H 9.946922 2.562138 1.782539 0.000000 35 H 8.226905 3.061649 4.269610 4.699687 0.000000 36 H 9.963400 2.502391 4.747984 4.521843 1.777480 37 H 9.003319 2.488095 4.909166 4.831489 1.774752 38 H 8.741204 4.038719 2.568015 3.507107 3.450682 39 H 10.467930 4.301061 4.513786 4.670728 3.444615 40 H 13.943082 4.520720 6.127512 4.696259 6.453729 41 H 12.943854 5.785756 6.577199 6.217357 5.484674 42 H 12.000922 4.678423 3.636456 2.534656 6.707179 43 H 6.618953 5.166569 4.632185 5.206713 5.932625 44 H 11.473230 6.864984 4.778305 5.186492 7.124820 45 H 4.587350 6.825796 5.997204 7.006972 6.639284 46 H 4.600700 5.592628 4.468093 5.939807 3.822111 47 H 2.674358 8.951049 7.786863 9.075407 8.139026 48 H 2.673183 8.068003 6.701645 8.300841 6.074227 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963816 4.801232 0.000000 39 H 3.095571 4.632688 2.389881 0.000000 40 H 4.975487 6.200919 5.988355 4.955792 0.000000 41 H 4.460489 6.230149 4.724756 2.501792 4.297665 42 H 6.205218 6.991479 4.582161 5.346223 4.212517 43 H 6.842708 5.654934 6.600622 8.272142 9.365420 44 H 7.148531 8.296895 3.768045 4.598898 6.604839 45 H 7.950812 6.661153 7.482091 9.248868 11.196748 46 H 5.533371 4.945344 4.345950 5.923670 9.468854 47 H 9.689013 8.460588 8.859081 10.691139 13.301385 48 H 7.840479 7.199125 6.449698 8.003787 11.902855 41 42 43 44 45 41 H 0.000000 42 H 6.127865 0.000000 43 H 10.431208 7.513243 0.000000 44 H 5.502919 4.168881 9.341038 0.000000 45 H 11.600606 9.310700 2.267062 10.392985 0.000000 46 H 8.400483 8.022813 4.774070 7.655291 4.295411 47 H 13.147648 11.271472 4.702735 11.667799 2.461253 48 H 10.446531 10.256014 6.322293 9.330807 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610898169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000752 -0.000003142 -0.000001989 2 9 0.000000506 -0.000002419 -0.000000133 3 9 -0.000000275 0.000001281 0.000000632 4 8 -0.000000324 0.000001413 0.000000674 5 7 0.000000071 -0.000001171 0.000003109 6 7 0.000000121 -0.000000200 -0.000001540 7 7 -0.000000280 0.000000236 0.000003924 8 7 0.000000009 -0.000001217 0.000005318 9 7 -0.000000481 0.000002763 -0.000001106 10 6 -0.000000004 0.000000007 0.000000271 11 6 0.000000209 -0.000000455 -0.000001534 12 6 0.000000194 -0.000001432 0.000001475 13 6 -0.000000058 0.000000371 0.000000380 14 6 -0.000000040 0.000001028 -0.000002744 15 6 0.000000301 -0.000001098 -0.000001675 16 6 0.000000139 -0.000000889 0.000000181 17 6 -0.000000464 0.000001927 0.000000615 18 6 0.000000358 -0.000001126 -0.000001691 19 6 0.000000103 -0.000000607 0.000000226 20 6 -0.000000511 0.000002258 0.000000772 21 6 0.000000095 -0.000001974 0.000003897 22 6 0.000000684 -0.000002768 -0.000001953 23 6 -0.000000243 0.000000988 0.000000523 24 6 0.000000144 -0.000000308 -0.000001587 25 6 -0.000000414 0.000000080 0.000005278 26 6 0.000000364 -0.000001126 -0.000001995 27 6 -0.000000183 0.000001322 -0.000001065 28 6 0.000000198 -0.000000332 -0.000001906 29 6 -0.000000350 0.000002110 -0.000000918 30 6 -0.000000186 0.000001279 -0.000001326 31 6 -0.000000397 0.000002064 -0.000001192 32 1 0.000000406 -0.000001424 -0.000001934 33 1 0.000000195 -0.000001429 0.000001585 34 1 0.000000464 -0.000002593 0.000001037 35 1 -0.000000258 0.000002008 -0.000002405 36 1 -0.000000141 0.000001476 -0.000002699 37 1 0.000000113 0.000000666 -0.000004026 38 1 -0.000000437 0.000001552 0.000001879 39 1 -0.000000637 0.000002905 0.000000822 40 1 0.000000322 -0.000001597 0.000000065 41 1 -0.000000765 0.000003481 0.000001001 42 1 0.000000438 -0.000003142 0.000003456 43 1 0.000000892 -0.000003737 -0.000002052 44 1 -0.000000587 0.000001020 0.000006228 45 1 0.000000634 -0.000002386 -0.000002424 46 1 -0.000000356 0.000001956 -0.000000748 47 1 0.000000331 -0.000000991 -0.000002192 48 1 -0.000000655 0.000003374 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000012 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -1.08D-10 DEPred=-9.08D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.17988064D-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: 0.95916 0.04084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.712659D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550565 2.613069 2 9 0 -3.555508 -0.924492 1.740375 3 9 0 -6.938736 -0.986770 -1.491333 4 8 0 -0.783483 0.306935 -1.221744 5 7 0 -2.203942 2.004666 0.784554 6 7 0 1.569243 -1.036891 0.238652 7 7 0 -1.994789 2.742637 -0.325225 8 7 0 -3.829916 3.466265 0.764801 9 7 0 8.696931 0.780180 -1.731240 10 6 0 -1.506684 -0.179442 -0.116630 11 6 0 -0.867547 -1.537789 0.291040 12 6 0 -1.387870 0.834096 1.047020 13 6 0 -2.976268 -0.397499 -0.489793 14 6 0 -0.783495 -2.491110 -0.903671 15 6 0 0.498765 -1.349438 0.899631 16 6 0 -3.934638 -0.764444 0.453132 17 6 0 -3.420280 -0.237473 -1.803047 18 6 0 2.669161 -0.932606 1.066610 19 6 0 -5.270055 -0.968569 0.152856 20 6 0 -4.752033 -0.433273 -2.158133 21 6 0 -3.306798 2.438559 1.412955 22 6 0 2.416284 -1.173655 2.389636 23 6 0 -5.651809 -0.795554 -1.168964 24 6 0 3.973953 -0.574158 0.479411 25 6 0 -2.993641 3.608028 -0.292558 26 6 0 5.158128 -0.666393 1.223089 27 6 0 4.034352 -0.132042 -0.848480 28 6 0 6.375397 -0.316918 0.660535 29 6 0 5.247173 0.218442 -1.422415 30 6 0 6.421054 0.127674 -0.666451 31 6 0 7.681722 0.489096 -1.256169 32 1 0 -1.519435 -1.969352 1.057735 33 1 0 -0.343561 1.144351 1.131950 34 1 0 -1.718981 0.407368 1.993648 35 1 0 -0.125216 -2.073261 -1.666059 36 1 0 -1.773570 -2.651018 -1.336572 37 1 0 -0.383520 -3.455331 -0.583051 38 1 0 -1.026598 1.241775 -1.341644 39 1 0 -2.695068 0.039481 -2.559113 40 1 0 -5.980301 -1.249139 0.920337 41 1 0 -5.093596 -0.310062 -3.178664 42 1 0 -3.674873 1.985494 2.323017 43 1 0 3.095589 -1.143318 3.228599 44 1 0 -3.115184 4.364806 -1.054140 45 1 0 5.135387 -1.024900 2.246369 46 1 0 3.117504 -0.064845 -1.422009 47 1 0 7.289594 -0.391494 1.238422 48 1 0 5.290846 0.562764 -2.449562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531224 4.239656 6.295513 0.000000 5 N 4.975511 3.364564 6.045381 2.987512 0.000000 6 N 2.561245 5.341430 8.682227 3.077977 4.877089 7 N 5.885789 4.488918 6.301658 2.864202 1.349057 8 N 7.045057 4.506195 5.880852 4.817518 2.186425 9 N 9.345236 12.848357 15.737018 9.505882 11.254227 10 C 3.802581 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569803 2.876113 6.369529 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826808 14 C 3.953229 4.138759 6.363597 2.816065 5.007971 15 C 1.744557 4.162278 7.820783 2.981268 4.309047 16 C 5.225259 1.351425 3.585384 3.725968 3.282244 17 C 6.219612 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261032 9.942720 4.323630 5.696863 19 C 6.536646 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144167 4.593009 21 C 5.820244 3.388093 5.775703 4.225231 1.341433 22 C 1.715280 6.012148 10.129819 5.047051 5.833052 23 C 7.480530 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642352 11.096885 5.128688 6.701479 25 C 7.009129 4.999224 6.173572 4.079878 2.086759 26 C 4.698481 8.732792 12.401808 6.498255 7.843911 27 C 4.972886 8.058295 11.025084 4.852171 6.793279 28 C 6.073749 10.007901 13.503532 7.428441 8.888768 29 C 6.290309 9.423201 12.245556 6.034642 7.973733 30 C 6.755955 10.316572 13.431545 7.228128 8.945338 31 C 8.189651 11.715496 14.696641 8.467235 10.207245 32 H 2.789400 2.388163 6.068940 3.304411 4.041782 33 H 3.266424 3.868707 7.410777 2.536666 2.078904 34 H 3.217480 2.282724 6.429195 3.350222 2.061178 35 H 4.400462 4.968939 6.901814 2.509196 5.191926 36 H 4.818616 3.952695 5.428868 3.121369 5.134179 37 H 3.891811 4.675999 7.063259 3.836997 5.915729 38 H 5.159592 4.537283 6.319983 0.973348 2.547324 39 H 6.418939 4.489454 4.494670 2.348243 3.909382 40 H 6.954114 2.580209 2.608369 5.832392 4.986640 41 H 8.326053 5.190393 2.590282 4.773604 5.423575 42 H 5.677800 2.970142 5.834075 4.872682 2.128586 43 H 2.451421 6.819075 11.090083 6.079143 6.630851 44 H 7.964979 5.998322 6.591665 4.683080 3.127525 45 H 4.424148 8.706191 12.639474 6.988176 8.073470 46 H 4.904784 7.434296 10.098649 3.923777 6.121240 47 H 6.774657 10.869787 14.500044 8.468458 9.801775 48 H 7.116452 9.900781 12.364543 6.202455 8.289175 6 7 8 9 10 6 N 0.000000 7 N 5.225430 0.000000 8 N 7.050260 2.253771 0.000000 9 N 7.614865 10.960885 13.052478 0.000000 10 C 3.212907 2.969900 4.411973 10.375047 0.000000 11 C 2.488290 4.469061 5.834436 10.046981 1.555570 12 C 3.591458 2.427744 3.601604 10.460634 1.547727 13 C 4.647701 3.294061 4.151071 11.797953 1.531821 14 C 2.992496 5.403141 6.895998 10.063036 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534463 16 C 5.514792 4.082704 4.243466 12.911773 2.561604 17 C 5.450041 3.618983 4.525408 12.160082 2.551318 18 C 1.380655 6.098938 7.853608 6.862625 4.405110 19 C 6.840177 4.972824 4.702790 14.201572 3.854647 20 C 6.787302 4.587848 4.959863 13.510342 3.842455 21 C 6.101927 2.198886 1.322852 12.519013 3.526184 22 C 2.315797 6.493488 7.948834 7.761806 4.760200 23 C 7.360925 5.157953 5.022135 14.445949 4.320771 24 C 2.460633 6.875642 8.792430 5.387740 5.527064 25 C 6.532792 1.321996 1.355529 12.113465 4.072705 26 C 3.739851 8.073599 9.903223 4.831538 6.815548 27 C 2.842072 6.699860 8.797568 4.832293 5.589359 28 C 4.878060 8.966194 10.884474 3.509093 7.921495 29 C 4.226367 7.747348 9.885636 3.508811 6.890426 30 C 5.071045 8.819347 10.875526 2.595989 7.952714 31 C 6.474993 9.978977 12.060915 1.158047 9.282904 32 H 3.328711 4.933699 5.913550 10.941319 2.140811 33 H 3.035559 2.721109 4.204849 9.490047 2.159684 34 H 3.997288 3.302533 3.914456 11.068198 2.200610 35 H 2.751941 5.337229 7.093675 9.272360 2.809935 36 H 4.032510 5.492111 6.787156 11.025438 2.769147 37 H 3.215173 6.409171 7.848748 10.085261 3.494352 38 H 3.798427 2.055016 4.152596 9.742273 1.936750 39 H 5.212525 3.575989 4.907049 11.446032 2.725052 40 H 7.583229 5.776678 5.184919 15.052247 4.715167 41 H 7.523281 5.202277 5.604324 13.909073 4.717950 42 H 6.401573 3.226319 2.155171 13.074836 3.916615 43 H 3.358696 7.324088 8.676473 7.724952 5.770661 44 H 7.265913 2.101911 2.150991 12.362608 4.910844 45 H 4.092487 8.464446 10.136186 5.635982 7.100399 46 H 2.469774 5.934681 8.094290 5.651522 4.806274 47 H 5.842815 9.923081 11.779224 3.488884 8.902563 48 H 4.861658 7.895893 10.097066 3.487789 7.224947 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840832 4.494067 17 C 3.548588 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425056 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854235 5.829410 20 C 4.723096 4.816308 2.436798 4.643022 6.144930 21 C 4.797915 2.527942 3.431170 6.002953 5.393954 22 C 3.914108 4.506137 6.162235 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161954 6.512713 24 C 4.940059 5.572657 7.019696 5.312337 3.585327 25 C 5.598240 3.473855 4.010417 6.515956 6.180185 26 C 6.159286 6.718078 8.317131 6.569291 4.720259 27 C 5.225251 5.824675 7.024808 5.364691 4.127750 28 C 7.354406 7.857642 9.422494 7.643533 5.971438 29 C 6.588632 7.106401 8.299045 6.631721 5.513394 30 C 7.537523 8.025853 9.413643 7.669409 6.301427 31 C 8.921441 9.363825 10.722226 8.981413 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721663 1.089878 2.897595 4.203661 3.033420 35 H 2.160560 4.172268 3.510025 1.090488 2.737889 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766344 3.750258 39 H 3.735102 3.917190 2.133568 3.577497 4.908418 40 H 5.159418 5.044436 3.426072 5.645909 6.479876 41 H 5.604075 5.735670 3.423559 5.339432 6.999092 42 H 4.942018 2.860816 3.752147 6.229893 5.528748 43 H 4.948869 5.363847 7.158920 5.825761 3.494292 44 H 6.457709 4.456949 4.797638 7.243134 7.037786 45 H 6.334159 6.888192 8.583656 6.863358 4.839141 46 H 4.580910 5.215611 6.173633 4.623119 3.728000 47 H 8.291590 8.765677 10.410316 8.612300 6.866425 48 H 7.060384 7.543538 8.550320 6.972341 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402158 4.185296 6.869992 4.129256 4.805081 22 C 6.652196 7.247104 1.368375 8.007812 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745815 1.475049 9.258179 9.116979 25 C 4.534318 4.153489 7.384580 5.130857 4.785857 26 C 9.125834 9.106622 2.508050 10.487312 10.473696 27 C 8.099317 7.516240 2.484395 9.395448 8.888560 28 C 10.321828 10.101032 3.778909 11.674714 11.479466 29 C 9.422812 8.687778 3.763815 10.700587 10.047394 30 C 10.454171 9.913478 4.266661 11.770941 11.286171 31 C 11.808171 11.139185 5.704587 13.109488 12.500503 32 H 2.765963 3.846647 4.315004 3.985915 4.811552 33 H 4.123121 4.471001 3.659852 5.449165 5.722602 34 H 2.942018 4.210123 4.680888 4.229875 5.209930 35 H 4.551446 3.774431 4.071501 5.567599 4.933470 36 H 3.381186 2.958793 5.335361 4.156253 3.803235 37 H 4.574384 4.589653 4.290034 5.532067 5.540544 38 H 3.962680 2.851452 4.917952 5.012592 4.165490 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335583 4.693699 7.095113 3.997587 5.204942 43 H 7.567751 8.282184 2.213693 8.914860 9.544958 44 H 5.408565 4.672785 8.125195 5.877516 5.188414 45 H 9.249264 9.498276 2.735438 10.614103 10.840237 46 H 7.330642 6.551154 2.673433 8.581845 7.912473 47 H 11.257848 11.134436 4.655182 12.619677 12.511559 48 H 9.762001 8.771663 4.633878 10.984088 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837811 0.000000 23 C 4.756561 8.826139 0.000000 24 C 7.934563 2.536669 9.768390 0.000000 25 C 2.091530 7.702334 5.217803 8.162964 0.000000 26 C 9.018412 3.022558 11.072188 1.401369 9.328409 27 C 8.100282 3.766763 9.714149 1.400860 7.980593 28 C 10.094736 4.404358 12.174968 2.421965 10.202572 29 C 9.281091 4.948091 10.948983 2.422034 8.982031 30 C 10.212503 5.203010 12.118535 2.791751 10.044359 31 C 11.474851 6.616757 13.395558 4.229693 11.163318 32 H 4.769752 4.230482 4.838647 5.697222 5.924841 33 H 3.245721 3.817286 6.102043 4.692548 3.888682 34 H 2.642745 4.444868 5.188089 5.972085 4.134697 35 H 6.321338 4.870029 5.694108 4.863490 6.510869 36 H 5.984521 5.798457 4.302509 6.375355 6.461749 37 H 6.875139 4.677801 5.930648 5.330812 7.535792 38 H 3.770865 5.622294 5.056985 5.623110 3.250999 39 H 4.680504 7.217183 3.372257 7.354251 4.238036 40 H 4.581420 8.524504 2.163060 9.986850 5.829521 41 H 5.641856 9.388826 2.141541 9.781191 5.300080 42 H 1.081185 6.861986 4.882258 8.273768 3.152447 43 H 7.557576 1.079923 9.796758 2.941683 8.488378 44 H 3.135873 8.551682 5.751257 8.775021 1.080506 45 H 9.163002 2.726935 11.317274 2.161999 9.694909 46 H 7.454912 4.031106 8.803342 2.146696 7.218847 47 H 10.969192 5.068157 13.169612 3.406309 11.139345 48 H 9.610261 5.890339 11.100750 3.406711 9.086200 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805505 6.152555 8.075685 7.531572 8.391764 33 H 5.792728 4.971661 6.892166 6.215979 7.073041 34 H 7.002953 6.439681 8.235335 7.760958 8.568227 35 H 6.183865 4.662487 7.124308 5.845839 6.978323 36 H 7.651081 6.349444 8.708738 7.584985 8.678828 37 H 6.461439 5.534646 7.555072 6.775385 7.690716 38 H 6.962026 5.267239 7.824819 6.357196 7.560730 39 H 8.745056 6.945558 9.631536 8.025166 9.310941 40 H 11.157771 10.230831 12.393539 11.562805 12.578041 41 H 11.162448 9.422361 12.094516 10.502153 11.793642 42 H 9.287856 8.600843 10.443796 9.836342 10.691873 43 H 2.916093 4.304246 4.246767 5.302418 5.276889 44 H 9.947182 8.448657 10.720531 9.341143 10.442386 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398670 3.329165 0.000000 34 H 9.946919 2.562138 1.782539 0.000000 35 H 8.226906 3.061649 4.269609 4.699687 0.000000 36 H 9.963400 2.502391 4.747984 4.521843 1.777480 37 H 9.003318 2.488095 4.909166 4.831489 1.774752 38 H 8.741206 4.038719 2.568015 3.507107 3.450681 39 H 10.467931 4.301059 4.513786 4.670730 3.444613 40 H 13.943081 4.520720 6.127512 4.696260 6.453731 41 H 12.943856 5.785754 6.577199 6.217358 5.484673 42 H 12.000918 4.678425 3.636454 2.534656 6.707182 43 H 6.618953 5.166569 4.632183 5.206709 5.932627 44 H 11.473235 6.864983 4.778306 5.186492 7.124820 45 H 4.587350 6.825796 5.997204 7.006969 6.639284 46 H 4.600700 5.592628 4.468091 5.939805 3.822111 47 H 2.674357 8.951049 7.786862 9.075404 8.139027 48 H 2.673183 8.068003 6.701643 8.300839 6.074227 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801231 0.000000 39 H 3.095570 4.632686 2.389881 0.000000 40 H 4.975489 6.200921 5.988354 4.955792 0.000000 41 H 4.460488 6.230148 4.724755 2.501792 4.297665 42 H 6.205223 6.991482 4.582164 5.346231 4.212524 43 H 6.842708 5.654935 6.600623 8.272142 9.365418 44 H 7.148530 8.296894 3.768046 4.598900 6.604834 45 H 7.950812 6.661152 7.482093 9.248869 11.196748 46 H 5.533371 4.945343 4.345952 5.923671 9.468854 47 H 9.689013 8.460587 8.859084 10.691140 13.301385 48 H 7.840479 7.199124 6.449700 8.003789 11.902855 41 42 43 44 45 41 H 0.000000 42 H 6.127875 0.000000 43 H 10.431207 7.513235 0.000000 44 H 5.502918 4.168881 9.341037 0.000000 45 H 11.600606 9.310694 2.267063 10.392988 0.000000 46 H 8.400484 8.022811 4.774070 7.655294 4.295411 47 H 13.147649 11.271466 4.702735 11.667803 2.461253 48 H 10.446533 10.256012 6.322293 9.330812 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611289802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 2 cycles NFock= 2 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 0.000000736 -0.000003195 -0.000002009 2 9 0.000000506 -0.000002427 -0.000000135 3 9 -0.000000284 0.000001285 0.000000634 4 8 -0.000000330 0.000001374 0.000000656 5 7 0.000000067 -0.000001158 0.000003134 6 7 0.000000155 -0.000000185 -0.000001511 7 7 -0.000000243 0.000000294 0.000003983 8 7 -0.000000130 -0.000001343 0.000005185 9 7 -0.000000520 0.000002725 -0.000001103 10 6 0.000000027 0.000000011 0.000000275 11 6 0.000000225 -0.000000434 -0.000001543 12 6 0.000000206 -0.000001395 0.000001464 13 6 -0.000000053 0.000000351 0.000000327 14 6 -0.000000037 0.000001019 -0.000002749 15 6 0.000000311 -0.000001066 -0.000001649 16 6 0.000000116 -0.000000892 0.000000218 17 6 -0.000000471 0.000001935 0.000000612 18 6 0.000000351 -0.000001100 -0.000001746 19 6 0.000000090 -0.000000608 0.000000199 20 6 -0.000000539 0.000002252 0.000000789 21 6 0.000000123 -0.000001975 0.000003900 22 6 0.000000710 -0.000002760 -0.000001954 23 6 -0.000000206 0.000000987 0.000000520 24 6 0.000000153 -0.000000318 -0.000001580 25 6 -0.000000319 0.000000162 0.000005340 26 6 0.000000305 -0.000001125 -0.000002020 27 6 -0.000000220 0.000001302 -0.000001009 28 6 0.000000158 -0.000000395 -0.000001744 29 6 -0.000000478 0.000002110 -0.000000987 30 6 -0.000000241 0.000001252 -0.000001318 31 6 -0.000000164 0.000002180 -0.000001281 32 1 0.000000405 -0.000001440 -0.000001917 33 1 0.000000191 -0.000001440 0.000001599 34 1 0.000000450 -0.000002591 0.000001037 35 1 -0.000000261 0.000002006 -0.000002397 36 1 -0.000000145 0.000001483 -0.000002701 37 1 0.000000108 0.000000661 -0.000004026 38 1 -0.000000431 0.000001559 0.000001892 39 1 -0.000000631 0.000002915 0.000000835 40 1 0.000000328 -0.000001601 0.000000070 41 1 -0.000000762 0.000003489 0.000001004 42 1 0.000000409 -0.000003162 0.000003451 43 1 0.000000893 -0.000003747 -0.000002057 44 1 -0.000000585 0.000001036 0.000006222 45 1 0.000000641 -0.000002373 -0.000002425 46 1 -0.000000331 0.000001947 -0.000000755 47 1 0.000000358 -0.000000976 -0.000002184 48 1 -0.000000639 0.000003373 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001710 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 0.000000043 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 Trust test= 0.00D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.31127264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 -0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 -0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92504 A55 2.13964 0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21849 A57 1.92125 -0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 0.00000 0.00000 -0.00000 -0.00000 2.10963 A59 2.25226 0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 -0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 -0.00000 0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 0.00000 0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D3 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90018 -0.00000 0.00000 0.00001 0.00001 -2.90018 D6 -0.82132 0.00000 0.00000 0.00001 0.00001 -0.82131 D7 1.30076 -0.00000 0.00000 0.00001 0.00001 1.30077 D8 3.02896 -0.00000 0.00000 -0.00002 -0.00002 3.02894 D9 0.01402 -0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01988 -0.00000 0.00000 -0.00002 -0.00002 -1.01990 D11 1.05747 -0.00000 0.00000 -0.00002 -0.00002 1.05746 D12 3.12683 -0.00000 0.00000 -0.00002 -0.00002 3.12681 D13 1.96648 -0.00000 0.00000 -0.00004 -0.00004 1.96644 D14 -2.23936 -0.00000 0.00000 -0.00004 -0.00004 -2.23940 D15 -0.17001 -0.00000 0.00000 -0.00004 -0.00004 -0.17005 D16 -0.01983 0.00000 0.00000 -0.00000 -0.00000 -0.01984 D17 3.12895 -0.00000 0.00000 0.00000 0.00000 3.12895 D18 -3.01907 0.00000 0.00000 0.00002 0.00002 -3.01905 D19 0.12971 -0.00000 0.00000 0.00002 0.00002 0.12974 D20 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D22 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D24 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13231 0.00000 0.00000 -0.00000 -0.00000 3.13231 D26 0.01601 -0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13318 0.00000 0.00000 -0.00000 -0.00000 -3.13318 D28 -0.00732 0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92888 -0.00000 0.00000 -0.00001 -0.00001 -0.92888 D31 1.22447 -0.00000 0.00000 -0.00001 -0.00001 1.22446 D32 -3.00921 -0.00000 0.00000 -0.00001 -0.00001 -3.00921 D33 -2.99496 -0.00000 0.00000 -0.00000 -0.00000 -2.99497 D34 -0.84162 -0.00000 0.00000 -0.00001 -0.00001 -0.84162 D35 1.20789 -0.00000 0.00000 -0.00001 -0.00001 1.20789 D36 1.16506 0.00000 0.00000 -0.00001 -0.00001 1.16506 D37 -2.96478 -0.00000 0.00000 -0.00001 -0.00001 -2.96478 D38 -0.91527 0.00000 0.00000 -0.00001 -0.00001 -0.91527 D39 1.29053 -0.00000 0.00000 -0.00000 -0.00000 1.29053 D40 -0.78989 -0.00000 0.00000 -0.00000 -0.00000 -0.78989 D41 -2.90117 -0.00000 0.00000 -0.00000 -0.00000 -2.90117 D42 -2.94490 0.00000 0.00000 -0.00000 -0.00000 -2.94490 D43 1.25786 -0.00000 0.00000 -0.00000 -0.00000 1.25786 D44 -0.85342 -0.00000 0.00000 -0.00000 -0.00000 -0.85342 D45 -0.83210 -0.00000 0.00000 -0.00000 -0.00000 -0.83210 D46 -2.91253 -0.00000 0.00000 -0.00000 -0.00000 -2.91253 D47 1.25938 -0.00000 0.00000 -0.00000 -0.00000 1.25938 D48 -3.04268 -0.00000 0.00000 -0.00000 -0.00000 -3.04268 D49 0.10015 -0.00000 0.00000 -0.00001 -0.00001 0.10015 D50 1.18218 0.00000 0.00000 -0.00000 -0.00000 1.18218 D51 -1.95817 -0.00000 0.00000 -0.00001 -0.00001 -1.95818 D52 -0.93663 -0.00000 0.00000 -0.00000 -0.00000 -0.93663 D53 2.20620 -0.00000 0.00000 -0.00001 -0.00001 2.20619 D54 1.10610 0.00000 0.00000 -0.00000 -0.00000 1.10610 D55 -0.99505 0.00000 0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08737 0.00000 0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 0.00000 0.00000 0.00000 0.00000 -1.06305 D58 3.11899 0.00000 0.00000 0.00000 0.00000 3.11899 D59 1.02667 0.00000 0.00000 0.00000 0.00000 1.02667 D60 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D61 1.05316 -0.00000 0.00000 -0.00000 -0.00000 1.05316 D62 -1.03916 -0.00000 0.00000 -0.00000 -0.00000 -1.03916 D63 1.86192 0.00000 0.00000 0.00000 0.00000 1.86192 D64 -1.28302 -0.00000 0.00000 0.00000 0.00000 -1.28301 D65 -2.25662 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0.00000 0.00000 3.13406 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95711 -0.00000 0.00000 -0.00003 -0.00003 -2.95715 D90 0.18455 -0.00000 0.00000 -0.00003 -0.00003 0.18452 D91 0.19263 -0.00000 0.00000 -0.00004 -0.00004 0.19260 D92 -2.94889 -0.00000 0.00000 -0.00004 -0.00004 -2.94892 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 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00069 D99 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 0.00000 -0.00000 -0.00000 0.02107 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 -0.00000 0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000126 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.484670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757916 -1.550572 2.613072 2 9 0 -3.555510 -0.924507 1.740372 3 9 0 -6.938730 -0.986754 -1.491345 4 8 0 -0.783477 0.306942 -1.221729 5 7 0 -2.203940 2.004666 0.784569 6 7 0 1.569243 -1.036890 0.238655 7 7 0 -1.994767 2.742651 -0.325197 8 7 0 -3.829936 3.466241 0.764782 9 7 0 8.696926 0.780176 -1.731257 10 6 0 -1.506682 -0.179440 -0.116620 11 6 0 -0.867546 -1.537789 0.291046 12 6 0 -1.387873 0.834093 1.047035 13 6 0 -2.976265 -0.397494 -0.489789 14 6 0 -0.783497 -2.491106 -0.903668 15 6 0 0.498766 -1.349441 0.899634 16 6 0 -3.934638 -0.764448 0.453129 17 6 0 -3.420274 -0.237455 -1.803044 18 6 0 2.669163 -0.932608 1.066611 19 6 0 -5.270054 -0.968570 0.152848 20 6 0 -4.752026 -0.433252 -2.158135 21 6 0 -3.306823 2.438535 1.412940 22 6 0 2.416288 -1.173663 2.389637 23 6 0 -5.651805 -0.795541 -1.168971 24 6 0 3.973953 -0.574159 0.479409 25 6 0 -2.993633 3.608026 -0.292551 26 6 0 5.158126 -0.666358 1.223095 27 6 0 4.034354 -0.132078 -0.848494 28 6 0 6.375394 -0.316884 0.660537 29 6 0 5.247172 0.218405 -1.422433 30 6 0 6.421051 0.127672 -0.666461 31 6 0 7.681718 0.489093 -1.256182 32 1 0 -1.519435 -1.969353 1.057740 33 1 0 -0.343564 1.144346 1.131970 34 1 0 -1.718988 0.407362 1.993660 35 1 0 -0.125219 -2.073257 -1.666056 36 1 0 -1.773573 -2.651013 -1.336568 37 1 0 -0.383523 -3.455329 -0.583051 38 1 0 -1.026586 1.241784 -1.341624 39 1 0 -2.695060 0.039506 -2.559105 40 1 0 -5.980302 -1.249146 0.920325 41 1 0 -5.093586 -0.310031 -3.178665 42 1 0 -3.674917 1.985456 2.322988 43 1 0 3.095595 -1.143333 3.228598 44 1 0 -3.115163 4.364811 -1.054128 45 1 0 5.135384 -1.024833 2.246386 46 1 0 3.117508 -0.064909 -1.422029 47 1 0 7.289588 -0.391431 1.238431 48 1 0 5.290846 0.562698 -2.449590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445133 0.000000 3 F 8.740852 4.679107 0.000000 4 O 4.531219 4.239655 6.295514 0.000000 5 N 4.975513 3.364573 6.045379 2.987510 0.000000 6 N 2.561245 5.341430 8.682224 3.077969 4.877089 7 N 5.885784 4.488935 6.301677 2.864206 1.349058 8 N 7.045067 4.506190 5.880806 4.817501 2.186425 9 N 9.345238 12.848360 15.737006 9.505872 11.254228 10 C 3.802581 2.863781 5.661163 1.407430 2.463459 11 C 2.834448 3.114773 6.351365 2.387171 3.818180 12 C 3.569805 2.876115 6.369527 2.406341 1.450895 13 C 4.990134 2.363659 4.129343 2.416668 2.826809 14 C 3.953229 4.138748 6.363594 2.816067 5.007971 15 C 1.744558 4.162279 7.820785 2.981263 4.309048 16 C 5.225266 1.351425 3.585383 3.725969 3.282249 17 C 6.219616 3.611942 3.610837 2.754450 3.633499 18 C 2.535012 6.261036 9.942720 4.323621 5.696864 19 C 6.536654 2.337056 2.342687 4.862691 4.317436 20 C 7.373756 4.107473 2.352158 4.144168 4.593004 21 C 5.820257 3.388083 5.775659 4.225216 1.341433 22 C 1.715279 6.012155 10.129824 5.047043 5.833055 23 C 7.480537 3.588225 1.340397 4.991880 4.852344 24 C 3.981054 7.642355 11.096881 5.128679 6.701479 25 C 7.009130 4.999233 6.173564 4.079868 2.086760 26 C 4.698481 8.732793 12.401805 6.498240 7.843895 27 C 4.972887 8.058301 11.025076 4.852168 6.793297 28 C 6.073750 10.007902 13.503526 7.428426 8.888754 29 C 6.290310 9.423206 12.245545 6.034637 7.973748 30 C 6.755956 10.316574 13.431535 7.228117 8.945338 31 C 8.189652 11.715499 14.696630 8.467224 10.207246 32 H 2.789401 2.388157 6.068946 3.304411 4.041782 33 H 3.266421 3.868709 7.410776 2.536665 2.078903 34 H 3.217488 2.282728 6.429194 3.350222 2.061179 35 H 4.400461 4.968931 6.901808 2.509198 5.191926 36 H 4.818616 3.952681 5.428864 3.121374 5.134178 37 H 3.891810 4.675988 7.063258 3.836998 5.915729 38 H 5.159585 4.537287 6.319988 0.973348 2.547321 39 H 6.418941 4.489454 4.494670 2.348244 3.909374 40 H 6.954124 2.580210 2.608368 5.832393 4.986645 41 H 8.326058 5.190393 2.590282 4.773605 5.423568 42 H 5.677821 2.970115 5.834008 4.872664 2.128585 43 H 2.451420 6.819084 11.090089 6.079137 6.630856 44 H 7.964977 5.998334 6.591667 4.683071 3.127526 45 H 4.424149 8.706191 12.639475 6.988159 8.073442 46 H 4.904785 7.434303 10.098640 3.923783 6.121276 47 H 6.774657 10.869787 14.500039 8.468440 9.801752 48 H 7.116454 9.900787 12.364529 6.202455 8.289202 6 7 8 9 10 6 N 0.000000 7 N 5.225421 0.000000 8 N 7.050258 2.253771 0.000000 9 N 7.614864 10.960867 13.052487 0.000000 10 C 3.212904 2.969907 4.411958 10.375044 0.000000 11 C 2.488289 4.469066 5.834423 10.046980 1.555570 12 C 3.591460 2.427743 3.601603 10.460640 1.547727 13 C 4.647698 3.294077 4.151043 11.797946 1.531821 14 C 2.992496 5.403149 6.895977 10.063032 2.546810 15 C 1.296341 4.946022 6.476623 8.869424 2.534462 16 C 5.514791 4.082724 4.243445 12.911770 2.561604 17 C 5.450037 3.618996 4.525364 12.160068 2.551318 18 C 1.380655 6.098926 7.853614 6.862625 4.405108 19 C 6.840176 4.972845 4.702760 14.201567 3.854647 20 C 6.787298 4.587864 4.959812 13.510327 3.842455 21 C 6.101930 2.198886 1.322851 12.519030 3.526168 22 C 2.315797 6.493477 7.948847 7.761808 4.760199 23 C 7.360923 5.157973 5.022091 14.445938 4.320771 24 C 2.460633 6.875626 8.792437 5.387740 5.527062 25 C 6.532784 1.321996 1.355529 12.113455 4.072699 26 C 3.739853 8.073564 9.903216 4.831538 6.815541 27 C 2.842068 6.699866 8.797592 4.832293 5.589362 28 C 4.878061 8.966159 10.884468 3.509093 7.921489 29 C 4.226363 7.747350 9.885659 3.508812 6.890427 30 C 5.071044 8.819329 10.875534 2.595989 7.952710 31 C 6.474992 9.978959 12.060924 1.158047 9.282900 32 H 3.328711 4.933705 5.913538 10.941318 2.140811 33 H 3.035562 2.721100 4.204856 9.490055 2.159684 34 H 3.997295 3.302533 3.914458 11.068209 2.200612 35 H 2.751941 5.337235 7.093655 9.272356 2.809935 36 H 4.032509 5.492123 6.787128 11.025433 2.769147 37 H 3.215174 6.409178 7.848730 10.085258 3.494352 38 H 3.798416 2.055018 4.152581 9.742257 1.936751 39 H 5.212520 3.575996 4.907004 11.446016 2.725053 40 H 7.583229 5.776700 5.184896 15.052245 4.715167 41 H 7.523277 5.202290 5.604268 13.909054 4.717950 42 H 6.401580 3.226319 2.155171 13.074865 3.916594 43 H 3.358696 7.324078 8.676493 7.724957 5.770661 44 H 7.265901 2.101911 2.150991 12.362587 4.910840 45 H 4.092493 8.464398 10.136166 5.635981 7.100390 46 H 2.469766 5.934710 8.094328 5.651522 4.806282 47 H 5.842818 9.923036 11.779210 3.488884 8.902554 48 H 4.861654 7.895910 10.097099 3.487790 7.224950 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059859 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167235 3.064974 1.393639 3.840824 4.494069 17 C 3.548591 3.660850 1.395491 3.583352 4.888748 18 C 3.670975 4.425059 5.880440 4.269868 2.216360 19 C 4.441304 4.372699 2.449608 4.854229 5.829412 20 C 4.723100 4.816306 2.436798 4.643024 6.144931 21 C 4.797903 2.527942 3.431139 6.002934 5.393955 22 C 3.914108 4.506140 6.162236 4.777043 2.434727 23 C 5.056848 5.074200 2.788950 5.161951 6.512715 24 C 4.940058 5.572661 7.019692 5.312337 3.585327 25 C 5.598235 3.473854 4.010411 6.515948 6.180181 26 C 6.159289 6.718069 8.317126 6.569301 4.720261 27 C 5.225246 5.824694 7.024805 5.364676 4.127748 28 C 7.354408 7.857635 9.422487 7.643540 5.971439 29 C 6.588627 7.106417 8.299040 6.631707 5.513392 30 C 7.537522 8.025858 9.413637 7.669406 6.301426 31 C 8.921440 9.363830 10.722220 8.981410 7.721564 32 H 1.095001 2.806552 2.643472 2.158924 2.117174 33 H 2.859294 1.092727 3.455212 4.189735 2.642437 34 H 2.721665 1.089878 2.897595 4.203661 3.033427 35 H 2.160560 4.172270 3.510021 1.090488 2.737888 36 H 2.170087 4.239846 2.691068 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722418 38 H 3.227527 2.449986 2.685908 3.766347 3.750251 39 H 3.735107 3.917187 2.133568 3.577505 4.908419 40 H 5.159417 5.044437 3.426073 5.645901 6.479878 41 H 5.604079 5.735667 3.423559 5.339436 6.999093 42 H 4.942001 2.860815 3.752104 6.229866 5.528753 43 H 4.948868 5.363852 7.158922 5.825760 3.494291 44 H 6.457705 4.456949 4.797637 7.243128 7.037780 45 H 6.334166 6.888173 8.583651 6.863378 4.839146 46 H 4.580901 5.215643 6.173633 4.623091 3.727995 47 H 8.291593 8.765664 10.410308 8.612313 6.866427 48 H 7.060377 7.543562 8.550316 6.972320 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767525 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756177 1.392117 8.106934 2.428078 0.000000 21 C 3.402130 4.185254 6.870004 4.129222 4.805034 22 C 6.652201 7.247104 1.368375 8.007817 8.521453 23 C 2.362380 2.386051 8.617140 1.386679 1.385388 24 C 7.910923 7.745809 1.475049 9.258178 9.116973 25 C 4.534320 4.153472 7.384574 5.130857 4.785840 26 C 9.125833 9.106614 2.508050 10.487311 10.473689 27 C 8.099317 7.516232 2.484395 9.395446 8.888551 28 C 10.321825 10.101022 3.778910 11.674712 11.479456 29 C 9.422811 8.687767 3.763815 10.700582 10.047382 30 C 10.454169 9.913466 4.266661 11.770937 11.286159 31 C 11.808168 11.139172 5.704587 13.109483 12.500489 32 H 2.765964 3.846654 4.315005 3.985918 4.811560 33 H 4.123122 4.470999 3.659854 5.449165 5.722600 34 H 2.942019 4.210121 4.680898 4.229875 5.209928 35 H 4.551439 3.774430 4.071500 5.567591 4.933468 36 H 3.381175 2.958798 5.335361 4.156243 3.803238 37 H 4.574377 4.589657 4.290034 5.532062 5.540547 38 H 3.962685 2.851456 4.917939 5.012597 4.165494 39 H 3.355063 1.083638 6.547191 3.873177 2.148345 40 H 2.153590 3.872209 8.656491 1.082680 3.413394 41 H 3.839217 2.167389 8.869625 3.400558 1.083203 42 H 3.335536 4.693646 7.095134 3.997529 5.204880 43 H 7.567757 8.282185 2.213694 8.914867 9.544960 44 H 5.408573 4.672774 8.125183 5.877524 5.188406 45 H 9.249263 9.498270 2.735439 10.614104 10.840233 46 H 7.330643 6.551147 2.673433 8.581843 7.912464 47 H 11.257845 11.134425 4.655182 12.619674 12.511550 48 H 9.762000 8.771652 4.633878 10.984083 10.096343 21 22 23 24 25 21 C 0.000000 22 C 6.837829 0.000000 23 C 4.756517 8.826142 0.000000 24 C 7.934576 2.536670 9.768386 0.000000 25 C 2.091530 7.702332 5.217795 8.162956 0.000000 26 C 9.018413 3.022557 11.072185 1.401369 9.328383 27 C 8.100310 3.766766 9.714142 1.400860 7.980605 28 C 10.094739 4.404358 12.174962 2.421965 10.202546 29 C 9.281118 4.948094 10.948974 2.422034 8.982040 30 C 10.212518 5.203012 12.118527 2.791751 10.044349 31 C 11.474867 6.616760 13.395549 4.229693 11.163308 32 H 4.769738 4.230483 4.838653 5.697222 5.924838 33 H 3.245732 3.817286 6.102042 4.692552 3.888682 34 H 2.642748 4.444878 5.188088 5.972094 4.134698 35 H 6.321320 4.870028 5.694102 4.863489 6.510859 36 H 5.984493 5.798456 4.302505 6.375354 6.461740 37 H 6.875122 4.677801 5.930647 5.330812 7.535785 38 H 3.770851 5.622283 5.056990 5.623095 3.250989 39 H 4.680464 7.217181 3.372257 7.354243 4.238012 40 H 4.581392 8.524512 2.163060 9.986852 5.829526 41 H 5.641806 9.388826 2.141541 9.781183 5.300058 42 H 1.081185 6.862015 4.882193 8.273791 3.152448 43 H 7.557602 1.079923 9.796763 2.941686 8.488380 44 H 3.135873 8.551676 5.751258 8.775006 1.080506 45 H 9.162992 2.726931 11.317274 2.161999 9.694870 46 H 7.454952 4.031109 8.803335 2.146696 7.218879 47 H 10.969188 5.068156 13.169606 3.406309 11.139309 48 H 9.610297 5.890343 11.100739 3.406712 9.086222 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721613 3.722275 2.455585 2.455183 1.437942 32 H 6.805510 6.152550 8.075688 7.531568 8.391764 33 H 5.792715 4.971686 6.892157 6.216001 7.073047 34 H 7.002952 6.439703 8.235336 7.760978 8.568238 35 H 6.183874 4.662470 7.124314 5.845824 6.978319 36 H 7.651090 6.349430 8.708745 7.584971 8.678824 37 H 6.461455 5.534627 7.555085 6.775368 7.690714 38 H 6.962000 5.267237 7.824793 6.357191 7.560713 39 H 8.745045 6.945548 9.631523 8.025153 9.310927 40 H 11.157773 10.230831 12.393540 11.562803 12.578040 41 H 11.162440 9.422349 12.094504 10.502137 11.793627 42 H 9.287870 8.600878 10.443814 9.836378 10.691901 43 H 2.916091 4.304252 4.246768 5.302425 5.276893 44 H 9.947146 8.448662 10.720495 9.341145 10.442366 45 H 1.084503 3.404051 2.133947 3.875355 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398677 3.329161 0.000000 34 H 9.946930 2.562136 1.782539 0.000000 35 H 8.226901 3.061650 4.269613 4.699690 0.000000 36 H 9.963396 2.502390 4.747985 4.521842 1.777480 37 H 9.003315 2.488095 4.909166 4.831490 1.774752 38 H 8.741190 4.038719 2.568011 3.507106 3.450683 39 H 10.467916 4.301068 4.513784 4.670728 3.444617 40 H 13.943079 4.520721 6.127514 4.696261 6.453722 41 H 12.943838 5.785762 6.577196 6.217356 5.484672 42 H 12.000947 4.678405 3.636469 2.534659 6.707159 43 H 6.618958 5.166569 4.632185 5.206720 5.932625 44 H 11.473215 6.864982 4.778303 5.186494 7.124812 45 H 4.587350 6.825805 5.997177 7.006959 6.639303 46 H 4.600700 5.592620 4.468135 5.939837 3.822079 47 H 2.674357 8.951054 7.786844 9.075399 8.139038 48 H 2.673183 8.067997 6.701676 8.300865 6.074203 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963822 4.801233 0.000000 39 H 3.095582 4.632695 2.389883 0.000000 40 H 4.975477 6.200913 5.988360 4.955792 0.000000 41 H 4.460495 6.230154 4.724759 2.501791 4.297665 42 H 6.205184 6.991458 4.582149 5.346184 4.212471 43 H 6.842707 5.654932 6.600612 8.272140 9.365427 44 H 7.148526 8.296889 3.768037 4.598881 6.604847 45 H 7.950831 6.661183 7.482061 9.248861 11.196752 46 H 5.533345 4.945306 4.345966 5.923663 9.468854 47 H 9.689025 8.460609 8.859053 10.691126 13.301385 48 H 7.840457 7.199095 6.449705 8.003775 11.902852 41 42 43 44 45 41 H 0.000000 42 H 6.127811 0.000000 43 H 10.431208 7.513273 0.000000 44 H 5.502904 4.168881 9.341033 0.000000 45 H 11.600602 9.310699 2.267052 10.392940 0.000000 46 H 8.400471 8.022854 4.774078 7.655322 4.295411 47 H 13.147637 11.271478 4.702733 11.667755 2.461253 48 H 10.446514 10.256054 6.322301 9.330829 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6618902603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1668 1513. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2823 2483. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000675 -0.000003343 -0.000002096 2 9 0.000000412 -0.000002401 -0.000000168 3 9 -0.000000419 0.000001258 0.000000586 4 8 -0.000000422 0.000001460 0.000000606 5 7 -0.000000446 -0.000001140 0.000002897 6 7 0.000000217 -0.000000411 -0.000001491 7 7 -0.000000302 -0.000000229 0.000003495 8 7 -0.000000382 -0.000001592 0.000005044 9 7 -0.000000501 0.000002758 -0.000001094 10 6 0.000000180 -0.000000080 0.000000383 11 6 0.000000047 -0.000000349 -0.000001561 12 6 0.000000351 -0.000001278 0.000001421 13 6 -0.000000360 0.000000378 0.000000209 14 6 -0.000000057 0.000000894 -0.000002820 15 6 0.000000363 -0.000000845 -0.000001605 16 6 0.000000396 -0.000000872 0.000000249 17 6 -0.000000384 0.000001957 0.000000778 18 6 0.000000169 -0.000001158 -0.000001721 19 6 0.000000001 -0.000000591 0.000000116 20 6 -0.000000508 0.000002247 0.000000706 21 6 0.000000735 -0.000001735 0.000004245 22 6 0.000000775 -0.000002623 -0.000001738 23 6 -0.000000098 0.000001002 0.000000639 24 6 0.000000247 -0.000000357 -0.000001579 25 6 -0.000000071 0.000000496 0.000005900 26 6 0.000000476 -0.000001088 -0.000002006 27 6 -0.000000244 0.000001384 -0.000001220 28 6 0.000000080 -0.000000327 -0.000001988 29 6 -0.000000147 0.000002066 -0.000000700 30 6 -0.000000002 0.000001352 -0.000001484 31 6 -0.000000629 0.000002008 -0.000001111 32 1 0.000000458 -0.000001458 -0.000001934 33 1 0.000000159 -0.000001368 0.000001673 34 1 0.000000392 -0.000002649 0.000000985 35 1 -0.000000258 0.000002032 -0.000002373 36 1 -0.000000109 0.000001480 -0.000002680 37 1 0.000000117 0.000000678 -0.000004045 38 1 -0.000000418 0.000001563 0.000001904 39 1 -0.000000593 0.000002896 0.000000867 40 1 0.000000364 -0.000001607 0.000000120 41 1 -0.000000790 0.000003481 0.000000989 42 1 0.000000332 -0.000003109 0.000003377 43 1 0.000000931 -0.000003693 -0.000002124 44 1 -0.000000621 0.000000996 0.000006189 45 1 0.000000607 -0.000002415 -0.000002399 46 1 -0.000000358 0.000001952 -0.000000741 47 1 0.000000330 -0.000000998 -0.000002173 48 1 -0.000000692 0.000003376 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006189 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 0.000000324 RMS 0.000000070 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= -5.00D-12 DEPred=-1.48D-11 R= 3.37D-01 Trust test= 3.37D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-8.55091593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34451 0.65549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 -0.00000 2.04186 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 2.04760 0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 -0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 -0.00000 0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 -0.00000 0.00000 1.89919 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 -0.00000 1.91135 A27 2.13222 0.00000 -0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 -0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.559956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757915 -1.550568 2.613072 2 9 0 -3.555511 -0.924502 1.740373 3 9 0 -6.938733 -0.986765 -1.491341 4 8 0 -0.783480 0.306937 -1.221736 5 7 0 -2.203943 2.004666 0.784559 6 7 0 1.569243 -1.036890 0.238655 7 7 0 -1.994777 2.742644 -0.325214 8 7 0 -3.829924 3.466258 0.764788 9 7 0 8.696928 0.780178 -1.731250 10 6 0 -1.506684 -0.179442 -0.116624 11 6 0 -0.867546 -1.537789 0.291045 12 6 0 -1.387874 0.834095 1.047028 13 6 0 -2.976267 -0.397499 -0.489791 14 6 0 -0.783496 -2.491109 -0.903666 15 6 0 0.498766 -1.349438 0.899634 16 6 0 -3.934638 -0.764449 0.453130 17 6 0 -3.420277 -0.237465 -1.803045 18 6 0 2.669162 -0.932606 1.066611 19 6 0 -5.270055 -0.968572 0.152851 20 6 0 -4.752029 -0.433264 -2.158135 21 6 0 -3.306811 2.438551 1.412945 22 6 0 2.416287 -1.173658 2.389637 23 6 0 -5.651807 -0.795550 -1.168969 24 6 0 3.973953 -0.574158 0.479410 25 6 0 -2.993634 3.608030 -0.292556 26 6 0 5.158129 -0.666382 1.223089 27 6 0 4.034352 -0.132052 -0.848485 28 6 0 6.375397 -0.316908 0.660533 29 6 0 5.247171 0.218431 -1.422422 30 6 0 6.421053 0.127673 -0.666457 31 6 0 7.681720 0.489095 -1.256177 32 1 0 -1.519434 -1.969352 1.057741 33 1 0 -0.343566 1.144349 1.131964 34 1 0 -1.718990 0.407366 1.993653 35 1 0 -0.125217 -2.073261 -1.666054 36 1 0 -1.773571 -2.651017 -1.336567 37 1 0 -0.383522 -3.455331 -0.583047 38 1 0 -1.026592 1.241779 -1.341633 39 1 0 -2.695063 0.039493 -2.559108 40 1 0 -5.980302 -1.249146 0.920330 41 1 0 -5.093591 -0.310048 -3.178665 42 1 0 -3.674898 1.985479 2.323000 43 1 0 3.095594 -1.143324 3.228599 44 1 0 -3.115167 4.364812 -1.054136 45 1 0 5.135388 -1.024880 2.246373 46 1 0 3.117504 -0.064864 -1.422015 47 1 0 7.289593 -0.391475 1.238422 48 1 0 5.290844 0.562745 -2.449572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445132 0.000000 3 F 8.740850 4.679107 0.000000 4 O 4.531222 4.239656 6.295513 0.000000 5 N 4.975516 3.364572 6.045380 2.987510 0.000000 6 N 2.561245 5.341431 8.682226 3.077973 4.877090 7 N 5.885789 4.488931 6.301670 2.864203 1.349057 8 N 7.045066 4.506200 5.880835 4.817510 2.186425 9 N 9.345237 12.848360 15.737012 9.505877 11.254229 10 C 3.802582 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114775 6.351365 2.387171 3.818180 12 C 3.569807 2.876115 6.369527 2.406341 1.450895 13 C 4.990134 2.363660 4.129343 2.416668 2.826809 14 C 3.953228 4.138752 6.363596 2.816067 5.007971 15 C 1.744557 4.162280 7.820785 2.981266 4.309048 16 C 5.225264 1.351425 3.585384 3.725969 3.282248 17 C 6.219616 3.611942 3.610837 2.754450 3.633500 18 C 2.535012 6.261036 9.942721 4.323626 5.696866 19 C 6.536652 2.337056 2.342687 4.862691 4.317435 20 C 7.373755 4.107473 2.352159 4.144167 4.593005 21 C 5.820255 3.388095 5.775684 4.225224 1.341433 22 C 1.715280 6.012154 10.129823 5.047048 5.833057 23 C 7.480536 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642355 11.096883 5.128684 6.701481 25 C 7.009132 4.999236 6.173576 4.079874 2.086759 26 C 4.698481 8.732796 12.401808 6.498249 7.843909 27 C 4.972887 8.058299 11.025080 4.852168 6.793285 28 C 6.073749 10.007904 13.503530 7.428434 8.888766 29 C 6.290310 9.423204 12.245550 6.034639 7.973738 30 C 6.755955 10.316575 13.431540 7.228123 8.945340 31 C 8.189651 11.715499 14.696636 8.467230 10.207247 32 H 2.789400 2.388159 6.068945 3.304412 4.041782 33 H 3.266423 3.868708 7.410776 2.536668 2.078904 34 H 3.217490 2.282724 6.429191 3.350222 2.061178 35 H 4.400460 4.968934 6.901811 2.509198 5.191926 36 H 4.818615 3.952685 5.428866 3.121371 5.134178 37 H 3.891809 4.675991 7.063258 3.836998 5.915729 38 H 5.159589 4.537286 6.319987 0.973348 2.547321 39 H 6.418941 4.489454 4.494670 2.348242 3.909375 40 H 6.954121 2.580209 2.608369 5.832392 4.986644 41 H 8.326057 5.190393 2.590282 4.773604 5.423570 42 H 5.677817 2.970135 5.834042 4.872674 2.128586 43 H 2.451421 6.819083 11.090088 6.079141 6.630857 44 H 7.964980 5.998335 6.591675 4.683076 3.127525 45 H 4.424148 8.706195 12.639476 6.988169 8.073464 46 H 4.904784 7.434299 10.098644 3.923777 6.121252 47 H 6.774657 10.869790 14.500042 8.468451 9.801771 48 H 7.116453 9.900784 12.364535 6.202453 8.289184 6 7 8 9 10 6 N 0.000000 7 N 5.225425 0.000000 8 N 7.050260 2.253771 0.000000 9 N 7.614865 10.960875 13.052481 0.000000 10 C 3.212906 2.969904 4.411968 10.375046 0.000000 11 C 2.488290 4.469064 5.834432 10.046981 1.555569 12 C 3.591461 2.427744 3.601604 10.460640 1.547727 13 C 4.647700 3.294071 4.151061 11.797950 1.531822 14 C 2.992496 5.403146 6.895990 10.063035 2.546810 15 C 1.296341 4.946024 6.476625 8.869424 2.534463 16 C 5.514792 4.082717 4.243462 12.911772 2.561604 17 C 5.450039 3.618990 4.525389 12.160075 2.551318 18 C 1.380655 6.098932 7.853612 6.862625 4.405109 19 C 6.840177 4.972838 4.702782 14.201570 3.854647 20 C 6.787300 4.587857 4.959841 13.510334 3.842455 21 C 6.101930 2.198886 1.322852 12.519022 3.526177 22 C 2.315797 6.493484 7.948843 7.761806 4.760201 23 C 7.360924 5.157965 5.022119 14.445943 4.320771 24 C 2.460633 6.875634 8.792434 5.387740 5.527064 25 C 6.532787 1.321996 1.355529 12.113456 4.072704 26 C 3.739851 8.073585 9.903224 4.831538 6.815546 27 C 2.842071 6.699858 8.797575 4.832293 5.589360 28 C 4.878060 8.966179 10.884474 3.509093 7.921494 29 C 4.226365 7.747344 9.885642 3.508811 6.890426 30 C 5.071044 8.819338 10.875529 2.595989 7.952713 31 C 6.474993 9.978967 12.060918 1.158047 9.282903 32 H 3.328711 4.933703 5.913547 10.941319 2.140812 33 H 3.035563 2.721105 4.204851 9.490055 2.159685 34 H 3.997295 3.302533 3.914456 11.068209 2.200610 35 H 2.751941 5.337232 7.093667 9.272358 2.809935 36 H 4.032510 5.492117 6.787144 11.025436 2.769146 37 H 3.215174 6.409175 7.848742 10.085261 3.494352 38 H 3.798421 2.055016 4.152588 9.742264 1.936751 39 H 5.212522 3.575991 4.907027 11.446023 2.725052 40 H 7.583229 5.776692 5.184916 15.052247 4.715167 41 H 7.523279 5.202284 5.604298 13.909062 4.717950 42 H 6.401580 3.226319 2.155171 13.074853 3.916606 43 H 3.358696 7.324084 8.676486 7.724954 5.770662 44 H 7.265906 2.101911 2.150991 12.362592 4.910845 45 H 4.092489 8.464428 10.136184 5.635982 7.100396 46 H 2.469772 5.934686 8.094300 5.651521 4.806276 47 H 5.842816 9.923064 11.779223 3.488885 8.902561 48 H 4.861657 7.895893 10.097074 3.487789 7.224947 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167235 3.064973 1.393639 3.840827 4.494069 17 C 3.548590 3.660850 1.395490 3.583351 4.888748 18 C 3.670975 4.425061 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854231 5.829412 20 C 4.723099 4.816306 2.436798 4.643024 6.144931 21 C 4.797911 2.527942 3.431157 6.002945 5.393956 22 C 3.914108 4.506142 6.162237 4.777043 2.434727 23 C 5.056848 5.074200 2.788950 5.161953 6.512715 24 C 4.940059 5.572662 7.019695 5.312337 3.585327 25 C 5.598240 3.473855 4.010419 6.515955 6.180183 26 C 6.159287 6.718079 8.317130 6.569294 4.720259 27 C 5.225249 5.824684 7.024806 5.364686 4.127750 28 C 7.354406 7.857644 9.422492 7.643534 5.971438 29 C 6.588630 7.106409 8.299042 6.631717 5.513394 30 C 7.537523 8.025858 9.413641 7.669408 6.301427 31 C 8.921441 9.363830 10.722224 8.981412 7.721564 32 H 1.095001 2.806553 2.643471 2.158924 2.117174 33 H 2.859294 1.092727 3.455213 4.189736 2.642437 34 H 2.721664 1.089878 2.897593 4.203661 3.033427 35 H 2.160560 4.172270 3.510023 1.090488 2.737888 36 H 2.170087 4.239845 2.691069 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722418 38 H 3.227527 2.449986 2.685907 3.766346 3.750253 39 H 3.735105 3.917187 2.133568 3.577502 4.908419 40 H 5.159417 5.044436 3.426072 5.645903 6.479878 41 H 5.604078 5.735667 3.423559 5.339435 6.999094 42 H 4.942012 2.860816 3.752127 6.229881 5.528754 43 H 4.948869 5.363853 7.158922 5.825760 3.494292 44 H 6.457709 4.456949 4.797643 7.243134 7.037783 45 H 6.334161 6.888190 8.583655 6.863364 4.839143 46 H 4.580907 5.215624 6.173632 4.623111 3.727999 47 H 8.291591 8.765677 10.410314 8.612303 6.866425 48 H 7.060382 7.543548 8.550317 6.972335 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767527 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402149 4.185276 6.870000 4.129244 4.805059 22 C 6.652200 7.247105 1.368375 8.007817 8.521454 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745812 1.475049 9.258179 9.116976 25 C 4.534326 4.153485 7.384577 5.130865 4.785854 26 C 9.125835 9.106619 2.508050 10.487313 10.473693 27 C 8.099317 7.516235 2.484395 9.395447 8.888555 28 C 10.321828 10.101027 3.778909 11.674714 11.479461 29 C 9.422812 8.687772 3.763815 10.700585 10.047387 30 C 10.454171 9.913472 4.266661 11.770939 11.286165 31 C 11.808170 11.139178 5.704587 13.109486 12.500496 32 H 2.765964 3.846652 4.315004 3.985918 4.811558 33 H 4.123121 4.471000 3.659856 5.449165 5.722601 34 H 2.942015 4.210119 4.680899 4.229872 5.209925 35 H 4.551442 3.774431 4.071499 5.567594 4.933469 36 H 3.381178 2.958796 5.335361 4.156246 3.803237 37 H 4.574379 4.589656 4.290034 5.532063 5.540546 38 H 3.962683 2.851455 4.917945 5.012596 4.165493 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656491 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335563 4.693673 7.095128 3.997561 5.204911 43 H 7.567756 8.282186 2.213694 8.914866 9.544961 44 H 5.408577 4.672785 8.125188 5.877529 5.188417 45 H 9.249266 9.498274 2.735438 10.614106 10.840236 46 H 7.330641 6.551149 2.673433 8.581844 7.912468 47 H 11.257849 11.134431 4.655182 12.619677 12.511555 48 H 9.762000 8.771656 4.633878 10.984085 10.096349 21 22 23 24 25 21 C 0.000000 22 C 6.837823 0.000000 23 C 4.756542 8.826142 0.000000 24 C 7.934572 2.536669 9.768389 0.000000 25 C 2.091530 7.702334 5.217806 8.162959 0.000000 26 C 9.018418 3.022558 11.072187 1.401369 9.328398 27 C 8.100292 3.766764 9.714145 1.400860 7.980593 28 C 10.094742 4.404358 12.174966 2.421965 10.202561 29 C 9.281102 4.948092 10.948978 2.422034 8.982029 30 C 10.212512 5.203010 12.118531 2.791751 10.044352 31 C 11.474859 6.616758 13.395553 4.229693 11.163310 32 H 4.769748 4.230483 4.838652 5.697222 5.924843 33 H 3.245725 3.817288 6.102043 4.692554 3.888681 34 H 2.642746 4.444880 5.188085 5.972096 4.134697 35 H 6.321331 4.870027 5.694105 4.863489 6.510866 36 H 5.984508 5.798457 4.302506 6.375354 6.461748 37 H 6.875133 4.677801 5.930647 5.330812 7.535791 38 H 3.770857 5.622288 5.056989 5.623102 3.250994 39 H 4.680483 7.217182 3.372257 7.354246 4.238026 40 H 4.581412 8.524510 2.163060 9.986852 5.829532 41 H 5.641832 9.388828 2.141541 9.781187 5.300074 42 H 1.081185 6.862006 4.882227 8.273783 3.152447 43 H 7.557593 1.079923 9.796763 2.941684 8.488380 44 H 3.135873 8.551679 5.751266 8.775011 1.080506 45 H 9.163005 2.726934 11.317275 2.161999 9.694896 46 H 7.454925 4.031107 8.803337 2.146696 7.218853 47 H 10.969197 5.068157 13.169610 3.406309 11.139331 48 H 9.610273 5.890341 11.100743 3.406712 9.086201 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721613 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152553 8.075686 7.531571 8.391764 33 H 5.792728 4.971674 6.892168 6.215991 7.073048 34 H 7.002962 6.439695 8.235343 7.760971 8.568238 35 H 6.183866 4.662481 7.124308 5.845834 6.978321 36 H 7.651083 6.349439 8.708740 7.584980 8.678826 37 H 6.461444 5.534641 7.555076 6.775381 7.690716 38 H 6.962015 5.267235 7.824807 6.357190 7.560721 39 H 8.745050 6.945552 9.631529 8.025158 9.310933 40 H 11.157774 10.230831 12.393541 11.562804 12.578041 41 H 11.162444 9.422354 12.094510 10.502144 11.793634 42 H 9.287870 8.600860 10.443812 9.836359 10.691890 43 H 2.916092 4.304248 4.246767 5.302420 5.276890 44 H 9.947166 8.448652 10.720513 9.341136 10.442372 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398677 3.329161 0.000000 34 H 9.946930 2.562136 1.782539 0.000000 35 H 8.226903 3.061649 4.269613 4.699689 0.000000 36 H 9.963398 2.502391 4.747985 4.521841 1.777480 37 H 9.003318 2.488095 4.909167 4.831489 1.774752 38 H 8.741197 4.038719 2.568015 3.507106 3.450683 39 H 10.467923 4.301065 4.513786 4.670726 3.444617 40 H 13.943081 4.520721 6.127512 4.696257 6.453725 41 H 12.943846 5.785760 6.577198 6.217353 5.484674 42 H 12.000935 4.678418 3.636460 2.534657 6.707172 43 H 6.618954 5.166569 4.632186 5.206722 5.932625 44 H 11.473220 6.864985 4.778304 5.186493 7.124818 45 H 4.587350 6.825799 5.997199 7.006975 6.639288 46 H 4.600700 5.592626 4.468110 5.939820 3.822101 47 H 2.674358 8.951050 7.786861 9.075411 8.139029 48 H 2.673183 8.068001 6.701659 8.300853 6.074220 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963819 4.801233 0.000000 39 H 3.095577 4.632692 2.389882 0.000000 40 H 4.975481 6.200915 5.988358 4.955792 0.000000 41 H 4.460493 6.230152 4.724757 2.501792 4.297665 42 H 6.205205 6.991472 4.582156 5.346206 4.212502 43 H 6.842707 5.654933 6.600617 8.272141 9.365425 44 H 7.148532 8.296894 3.768042 4.598893 6.604850 45 H 7.950817 6.661162 7.482080 9.248865 11.196752 46 H 5.533363 4.945333 4.345953 5.923665 9.468853 47 H 9.689016 8.460594 8.859070 10.691133 13.301387 48 H 7.840472 7.199116 6.449698 8.003780 11.902853 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.431209 7.513260 0.000000 44 H 5.502917 4.168881 9.341035 0.000000 45 H 11.600604 9.310707 2.267059 10.392969 0.000000 46 H 8.400477 8.022828 4.774072 7.655296 4.295411 47 H 13.147643 11.271481 4.702734 11.667782 2.461253 48 H 10.446522 10.256029 6.322295 9.330808 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611546085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2631 2174. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 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 0.000000838 -0.000003124 -0.000001962 2 9 0.000000475 -0.000002415 -0.000000178 3 9 -0.000000334 0.000001276 0.000000609 4 8 -0.000000350 0.000001455 0.000000716 5 7 0.000000114 -0.000001184 0.000002976 6 7 0.000000026 -0.000000214 -0.000001651 7 7 -0.000000251 0.000000172 0.000004181 8 7 -0.000000142 -0.000001089 0.000005274 9 7 -0.000000435 0.000002784 -0.000001125 10 6 -0.000000097 -0.000000013 0.000000309 11 6 0.000000162 -0.000000446 -0.000001578 12 6 0.000000174 -0.000001334 0.000001487 13 6 -0.000000176 0.000000338 0.000000382 14 6 -0.000000046 0.000001027 -0.000002750 15 6 0.000000324 -0.000001098 -0.000001698 16 6 0.000000265 -0.000000842 0.000000051 17 6 -0.000000371 0.000001927 0.000000785 18 6 0.000000348 -0.000001149 -0.000001577 19 6 0.000000158 -0.000000610 0.000000278 20 6 -0.000000466 0.000002283 0.000000726 21 6 0.000000305 -0.000002094 0.000003875 22 6 0.000000647 -0.000002786 -0.000001865 23 6 -0.000000257 0.000000962 0.000000578 24 6 0.000000161 -0.000000286 -0.000001619 25 6 -0.000000442 0.000000060 0.000005205 26 6 0.000000427 -0.000001122 -0.000001932 27 6 -0.000000217 0.000001311 -0.000001121 28 6 0.000000242 -0.000000260 -0.000002003 29 6 -0.000000239 0.000002093 -0.000000896 30 6 -0.000000044 0.000001310 -0.000001345 31 6 -0.000000625 0.000001980 -0.000001094 32 1 0.000000425 -0.000001418 -0.000001956 33 1 0.000000166 -0.000001433 0.000001589 34 1 0.000000486 -0.000002589 0.000001004 35 1 -0.000000260 0.000002005 -0.000002403 36 1 -0.000000115 0.000001474 -0.000002685 37 1 0.000000125 0.000000662 -0.000004028 38 1 -0.000000404 0.000001537 0.000001855 39 1 -0.000000661 0.000002895 0.000000813 40 1 0.000000312 -0.000001602 0.000000062 41 1 -0.000000787 0.000003484 0.000000979 42 1 0.000000393 -0.000003167 0.000003479 43 1 0.000000873 -0.000003736 -0.000002090 44 1 -0.000000594 0.000001038 0.000006218 45 1 0.000000615 -0.000002358 -0.000002424 46 1 -0.000000375 0.000001922 -0.000000752 47 1 0.000000292 -0.000000963 -0.000002190 48 1 -0.000000667 0.000003335 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000047 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= -2.00D-11 DEPred=-2.56D-11 R= 7.82D-01 Trust test= 7.82D-01 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.55441152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55066 0.44934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 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-3.13882 D115 3.13973 0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000096 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.289552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550563 2.613070 2 9 0 -3.555511 -0.924502 1.740371 3 9 0 -6.938731 -0.986763 -1.491345 4 8 0 -0.783480 0.306945 -1.221734 5 7 0 -2.203946 2.004665 0.784567 6 7 0 1.569244 -1.036890 0.238653 7 7 0 -1.994787 2.742644 -0.325205 8 7 0 -3.829931 3.466252 0.764804 9 7 0 8.696932 0.780168 -1.731251 10 6 0 -1.506684 -0.179439 -0.116624 11 6 0 -0.867546 -1.537787 0.291041 12 6 0 -1.387874 0.834094 1.047031 13 6 0 -2.976266 -0.397495 -0.489792 14 6 0 -0.783494 -2.491103 -0.903674 15 6 0 0.498767 -1.349437 0.899631 16 6 0 -3.934638 -0.764447 0.453128 17 6 0 -3.420276 -0.237461 -1.803047 18 6 0 2.669163 -0.932605 1.066609 19 6 0 -5.270054 -0.968571 0.152848 20 6 0 -4.752027 -0.433260 -2.158137 21 6 0 -3.306813 2.438545 1.412958 22 6 0 2.416286 -1.173654 2.389636 23 6 0 -5.651805 -0.795548 -1.168972 24 6 0 3.973954 -0.574160 0.479409 25 6 0 -2.993646 3.608027 -0.292544 26 6 0 5.158127 -0.666360 1.223096 27 6 0 4.034358 -0.132079 -0.848494 28 6 0 6.375395 -0.316889 0.660540 29 6 0 5.247178 0.218401 -1.422432 30 6 0 6.421056 0.127666 -0.666458 31 6 0 7.681723 0.489085 -1.256178 32 1 0 -1.519434 -1.969353 1.057735 33 1 0 -0.343566 1.144351 1.131965 34 1 0 -1.718987 0.407362 1.993655 35 1 0 -0.125217 -2.073252 -1.666061 36 1 0 -1.773569 -2.651012 -1.336573 37 1 0 -0.383517 -3.455325 -0.583058 38 1 0 -1.026595 1.241785 -1.341630 39 1 0 -2.695062 0.039498 -2.559109 40 1 0 -5.980302 -1.249146 0.920326 41 1 0 -5.093588 -0.310043 -3.178668 42 1 0 -3.674896 1.985472 2.323013 43 1 0 3.095591 -1.143321 3.228599 44 1 0 -3.115184 4.364810 -1.054122 45 1 0 5.135383 -1.024836 2.246388 46 1 0 3.117513 -0.064909 -1.422031 47 1 0 7.289589 -0.391438 1.238435 48 1 0 5.290853 0.562694 -2.449588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445130 0.000000 3 F 8.740848 4.679107 0.000000 4 O 4.531219 4.239656 6.295513 0.000000 5 N 4.975508 3.364566 6.045379 2.987511 0.000000 6 N 2.561245 5.341432 8.682226 3.077975 4.877094 7 N 5.885783 4.488923 6.301663 2.864203 1.349057 8 N 7.045057 4.506191 5.880833 4.817512 2.186425 9 N 9.345237 12.848362 15.737013 9.505880 11.254239 10 C 3.802579 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351364 2.387171 3.818180 12 C 3.569800 2.876113 6.369528 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826808 14 C 3.953231 4.138754 6.363595 2.816067 5.007971 15 C 1.744558 4.162280 7.820785 2.981266 4.309048 16 C 5.225262 1.351425 3.585384 3.725968 3.282244 17 C 6.219613 3.611942 3.610837 2.754450 3.633501 18 C 2.535012 6.261037 9.942721 4.323626 5.696867 19 C 6.536650 2.337056 2.342687 4.862691 4.317432 20 C 7.373752 4.107473 2.352159 4.144168 4.593006 21 C 5.820245 3.388088 5.775686 4.225226 1.341433 22 C 1.715279 6.012152 10.129822 5.047045 5.833053 23 C 7.480534 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642356 11.096883 5.128685 6.701486 25 C 7.009125 4.999225 6.173567 4.079874 2.086759 26 C 4.698481 8.732794 12.401807 6.498247 7.843902 27 C 4.972888 8.058304 11.025082 4.852176 6.793306 28 C 6.073749 10.007903 13.503530 7.428433 8.888762 29 C 6.290310 9.423209 12.245552 6.034646 7.973759 30 C 6.755956 10.316577 13.431541 7.228126 8.945348 31 C 8.189652 11.715501 14.696636 8.467233 10.207257 32 H 2.789401 2.388161 6.068944 3.304411 4.041781 33 H 3.266419 3.868708 7.410776 2.536665 2.078903 34 H 3.217480 2.282726 6.429195 3.350222 2.061178 35 H 4.400464 4.968935 6.901808 2.509197 5.191926 36 H 4.818617 3.952687 5.428865 3.121374 5.134179 37 H 3.891813 4.675995 7.063258 3.836998 5.915729 38 H 5.159586 4.537284 6.319984 0.973348 2.547323 39 H 6.418938 4.489454 4.494670 2.348243 3.909379 40 H 6.954119 2.580209 2.608369 5.832392 4.986640 41 H 8.326054 5.190393 2.590282 4.773604 5.423572 42 H 5.677805 2.970130 5.834049 4.872676 2.128586 43 H 2.451420 6.819081 11.090086 6.079138 6.630852 44 H 7.964974 5.998324 6.591662 4.683077 3.127525 45 H 4.424148 8.706190 12.639475 6.988164 8.073447 46 H 4.904785 7.434307 10.098646 3.923791 6.121285 47 H 6.774657 10.869787 14.500041 8.468448 9.801761 48 H 7.116454 9.900791 12.364538 6.202464 8.289214 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050264 2.253771 0.000000 9 N 7.614864 10.960891 13.052496 0.000000 10 C 3.212908 2.969903 4.411968 10.375049 0.000000 11 C 2.488290 4.469063 5.834431 10.046980 1.555570 12 C 3.591463 2.427744 3.601604 10.460644 1.547727 13 C 4.647701 3.294066 4.151060 11.797952 1.531821 14 C 2.992494 5.403144 6.895990 10.063030 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534462 16 C 5.514793 4.082710 4.243456 12.911774 2.561604 17 C 5.450040 3.618987 4.525392 12.160076 2.551318 18 C 1.380655 6.098937 7.853614 6.862625 4.405110 19 C 6.840178 4.972830 4.702776 14.201571 3.854647 20 C 6.787300 4.587852 4.959843 13.510335 3.842455 21 C 6.101933 2.198886 1.322852 12.519032 3.526178 22 C 2.315797 6.493483 7.948839 7.761807 4.760199 23 C 7.360925 5.157958 5.022116 14.445944 4.320771 24 C 2.460633 6.875643 8.792440 5.387740 5.527065 25 C 6.532794 1.321996 1.355529 12.113475 4.072702 26 C 3.739853 8.073582 9.903217 4.831538 6.815544 27 C 2.842069 6.699885 8.797600 4.832293 5.589366 28 C 4.878061 8.966180 10.884471 3.509093 7.921493 29 C 4.226364 7.747371 9.885669 3.508811 6.890432 30 C 5.071044 8.819352 10.875541 2.595989 7.952715 31 C 6.474992 9.978982 12.060932 1.158047 9.282905 32 H 3.328710 4.933700 5.913544 10.941318 2.140811 33 H 3.035567 2.721105 4.204851 9.490060 2.159684 34 H 3.997294 3.302533 3.914456 11.068210 2.200611 35 H 2.751940 5.337231 7.093667 9.272355 2.809934 36 H 4.032509 5.492116 6.787145 11.025432 2.769148 37 H 3.215169 6.409174 7.848741 10.085252 3.494352 38 H 3.798426 2.055017 4.152591 9.742272 1.936751 39 H 5.212522 3.575991 4.907033 11.446024 2.725052 40 H 7.583230 5.776684 5.184907 15.052248 4.715167 41 H 7.523279 5.202281 5.604303 13.909063 4.717950 42 H 6.401580 3.226319 2.155171 13.074859 3.916607 43 H 3.358696 7.324083 8.676480 7.724956 5.770660 44 H 7.265913 2.101911 2.150991 12.362615 4.910842 45 H 4.092492 8.464415 10.136164 5.635981 7.100392 46 H 2.469768 5.934727 8.094339 5.651521 4.806287 47 H 5.842818 9.923057 11.779211 3.488884 8.902558 48 H 4.861655 7.895932 10.097113 3.487789 7.224956 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840828 4.494069 17 C 3.548589 3.660851 1.395490 3.583349 4.888747 18 C 3.670975 4.425061 5.880442 4.269868 2.216360 19 C 4.441305 4.372698 2.449608 4.854231 5.829411 20 C 4.723098 4.816307 2.436798 4.643022 6.144930 21 C 4.797910 2.527942 3.431158 6.002946 5.393955 22 C 3.914108 4.506138 6.162236 4.777044 2.434727 23 C 5.056847 5.074201 2.788950 5.161952 6.512714 24 C 4.940059 5.572664 7.019696 5.312335 3.585327 25 C 5.598238 3.473855 4.010414 6.515953 6.180184 26 C 6.159289 6.718072 8.317128 6.569300 4.720261 27 C 5.225247 5.824698 7.024811 5.364675 4.127748 28 C 7.354408 7.857639 9.422491 7.643538 5.971439 29 C 6.588628 7.106423 8.299047 6.631706 5.513393 30 C 7.537522 8.025863 9.413642 7.669404 6.301427 31 C 8.921440 9.363835 10.722225 8.981408 7.721564 32 H 1.095001 2.806552 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189736 2.642439 34 H 2.721663 1.089878 2.897595 4.203661 3.033424 35 H 2.160560 4.172269 3.510021 1.090488 2.737889 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722417 38 H 3.227527 2.449987 2.685905 3.766346 3.750255 39 H 3.735103 3.917189 2.133568 3.577499 4.908418 40 H 5.159418 5.044436 3.426072 5.645905 6.479878 41 H 5.604076 5.735669 3.423559 5.339432 6.999092 42 H 4.942011 2.860816 3.752131 6.229882 5.528751 43 H 4.948869 5.363849 7.158920 5.825761 3.494292 44 H 6.457707 4.456949 4.797637 7.243132 7.037784 45 H 6.334165 6.888176 8.583652 6.863376 4.839146 46 H 4.580903 5.215648 6.173639 4.623091 3.727997 47 H 8.291593 8.765668 10.410311 8.612311 6.866427 48 H 7.060378 7.543567 8.550324 6.972319 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767526 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402146 4.185280 6.870000 4.129242 4.805063 22 C 6.652199 7.247103 1.368375 8.007815 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910925 7.745812 1.475049 9.258180 9.116977 25 C 4.534317 4.153482 7.384581 5.130854 4.785849 26 C 9.125834 9.106618 2.508050 10.487313 10.473692 27 C 8.099321 7.516238 2.484395 9.395450 8.888557 28 C 10.321827 10.101027 3.778910 11.674714 11.479461 29 C 9.422816 8.687775 3.763815 10.700588 10.047389 30 C 10.454173 9.913473 4.266661 11.770941 11.286165 31 C 11.808172 11.139179 5.704587 13.109487 12.500496 32 H 2.765964 3.846651 4.315005 3.985917 4.811556 33 H 4.123121 4.471000 3.659857 5.449165 5.722601 34 H 2.942019 4.210122 4.680895 4.229876 5.209929 35 H 4.551441 3.774428 4.071501 5.567593 4.933466 36 H 3.381180 2.958795 5.335361 4.156247 3.803236 37 H 4.574381 4.589654 4.290032 5.532066 5.540545 38 H 3.962681 2.851453 4.917948 5.012593 4.165490 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656491 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335564 4.693680 7.095125 3.997564 5.204919 43 H 7.567754 8.282183 2.213694 8.914864 9.544958 44 H 5.408566 4.672780 8.125194 5.877516 5.188409 45 H 9.249263 9.498272 2.735439 10.614104 10.840234 46 H 7.330648 6.551154 2.673433 8.581849 7.912471 47 H 11.257847 11.134429 4.655182 12.619676 12.511554 48 H 9.762006 8.771661 4.633878 10.984089 10.096352 21 22 23 24 25 21 C 0.000000 22 C 6.837818 0.000000 23 C 4.756544 8.826141 0.000000 24 C 7.934575 2.536670 9.768389 0.000000 25 C 2.091530 7.702332 5.217798 8.162968 0.000000 26 C 9.018409 3.022557 11.072187 1.401369 9.328395 27 C 8.100313 3.766765 9.714147 1.400860 7.980621 28 C 10.094737 4.404358 12.174966 2.421965 10.202562 29 C 9.281123 4.948093 10.948980 2.422034 8.982059 30 C 10.212520 5.203011 12.118532 2.791751 10.044368 31 C 11.474869 6.616759 13.395554 4.229693 11.163328 32 H 4.769746 4.230483 4.838650 5.697222 5.924839 33 H 3.245725 3.817286 6.102043 4.692557 3.888682 34 H 2.642746 4.444873 5.188089 5.972094 4.134697 35 H 6.321331 4.870030 5.694103 4.863489 6.510865 36 H 5.984510 5.798457 4.302506 6.375354 6.461746 37 H 6.875133 4.677801 5.930647 5.330807 7.535789 38 H 3.770860 5.622288 5.056986 5.623107 3.250996 39 H 4.680490 7.217181 3.372257 7.354247 4.238027 40 H 4.581408 8.524509 2.163060 9.986853 5.829520 41 H 5.641837 9.388826 2.141541 9.781187 5.300071 42 H 1.081185 6.861997 4.882233 8.273784 3.152447 43 H 7.557585 1.079923 9.796761 2.941685 8.488378 44 H 3.135873 8.551679 5.751255 8.775022 1.080506 45 H 9.162985 2.726931 11.317274 2.161999 9.694880 46 H 7.454958 4.031109 8.803341 2.146696 7.218896 47 H 10.969184 5.068156 13.169609 3.406309 11.139323 48 H 9.610305 5.890343 11.100747 3.406712 9.086244 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805509 6.152551 8.075687 7.531569 8.391764 33 H 5.792720 4.971691 6.892163 6.216007 7.073053 34 H 7.002952 6.439704 8.235336 7.760980 8.568239 35 H 6.183874 4.662470 7.124314 5.845824 6.978318 36 H 7.651089 6.349430 8.708744 7.584971 8.678824 37 H 6.461450 5.534622 7.555079 6.775363 7.690708 38 H 6.962013 5.267251 7.824807 6.357206 7.560728 39 H 8.745049 6.945555 9.631529 8.025161 9.310934 40 H 11.157773 10.230834 12.393541 11.562807 12.578043 41 H 11.162444 9.422356 12.094509 10.502146 11.793634 42 H 9.287858 8.600876 10.443803 9.836376 10.691895 43 H 2.916090 4.304251 4.246767 5.302424 5.276892 44 H 9.947164 8.448683 10.720516 9.341170 10.442391 45 H 1.084503 3.404051 2.133948 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398683 3.329163 0.000000 34 H 9.946932 2.562136 1.782539 0.000000 35 H 8.226900 3.061650 4.269612 4.699688 0.000000 36 H 9.963394 2.502390 4.747986 4.521842 1.777480 37 H 9.003309 2.488096 4.909167 4.831489 1.774752 38 H 8.741205 4.038719 2.568014 3.507107 3.450682 39 H 10.467924 4.301063 4.513786 4.670729 3.444612 40 H 13.943083 4.520721 6.127513 4.696261 6.453725 41 H 12.943847 5.785758 6.577198 6.217358 5.484669 42 H 12.000941 4.678416 3.636459 2.534657 6.707172 43 H 6.618956 5.166569 4.632183 5.206713 5.932627 44 H 11.473242 6.864981 4.778305 5.186493 7.124816 45 H 4.587349 6.825803 5.997182 7.006957 6.639303 46 H 4.600700 5.592622 4.468139 5.939838 3.822079 47 H 2.674357 8.951053 7.786850 9.075399 8.139038 48 H 2.673183 8.067998 6.701681 8.300868 6.074203 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963820 4.801232 0.000000 39 H 3.095576 4.632689 2.389881 0.000000 40 H 4.975482 6.200918 5.988355 4.955792 0.000000 41 H 4.460491 6.230150 4.724756 2.501792 4.297665 42 H 6.205207 6.991473 4.582159 5.346214 4.212503 43 H 6.842708 5.654934 6.600617 8.272139 9.365424 44 H 7.148529 8.296892 3.768043 4.598893 6.604835 45 H 7.950829 6.661178 7.482073 9.248863 11.196750 46 H 5.533346 4.945302 4.345980 5.923670 9.468859 47 H 9.689023 8.460602 8.859067 10.691132 13.301385 48 H 7.840458 7.199090 6.449720 8.003785 11.902858 41 42 43 44 45 41 H 0.000000 42 H 6.127852 0.000000 43 H 10.431207 7.513250 0.000000 44 H 5.502911 4.168881 9.341034 0.000000 45 H 11.600604 9.310684 2.267053 10.392954 0.000000 46 H 8.400479 8.022856 4.774077 7.655343 4.295411 47 H 13.147642 11.271465 4.702733 11.667776 2.461253 48 H 10.446524 10.256056 6.322299 9.330856 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6613012513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2631 2174. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000701 -0.000003245 -0.000001987 2 9 0.000000493 -0.000002422 -0.000000118 3 9 -0.000000301 0.000001283 0.000000631 4 8 -0.000000335 0.000001349 0.000000624 5 7 -0.000000091 -0.000001181 0.000003188 6 7 0.000000224 -0.000000245 -0.000001494 7 7 -0.000000313 0.000000184 0.000003698 8 7 -0.000000076 -0.000001441 0.000005155 9 7 -0.000000520 0.000002712 -0.000001102 10 6 0.000000121 -0.000000003 0.000000276 11 6 0.000000162 -0.000000430 -0.000001543 12 6 0.000000232 -0.000001408 0.000001436 13 6 -0.000000106 0.000000371 0.000000303 14 6 -0.000000030 0.000001003 -0.000002767 15 6 0.000000381 -0.000000989 -0.000001668 16 6 0.000000129 -0.000000883 0.000000263 17 6 -0.000000480 0.000001942 0.000000595 18 6 0.000000229 -0.000001119 -0.000001805 19 6 0.000000041 -0.000000600 0.000000157 20 6 -0.000000541 0.000002241 0.000000785 21 6 0.000000197 -0.000001883 0.000004025 22 6 0.000000723 -0.000002716 -0.000001903 23 6 -0.000000158 0.000000984 0.000000543 24 6 0.000000182 -0.000000324 -0.000001579 25 6 -0.000000305 0.000000313 0.000005491 26 6 0.000000340 -0.000001162 -0.000002004 27 6 -0.000000252 0.000001352 -0.000001043 28 6 0.000000139 -0.000000433 -0.000001773 29 6 -0.000000452 0.000002145 -0.000000915 30 6 -0.000000193 0.000001257 -0.000001356 31 6 -0.000000192 0.000002206 -0.000001272 32 1 0.000000413 -0.000001456 -0.000001911 33 1 0.000000217 -0.000001430 0.000001616 34 1 0.000000430 -0.000002605 0.000001037 35 1 -0.000000260 0.000002013 -0.000002387 36 1 -0.000000142 0.000001485 -0.000002696 37 1 0.000000108 0.000000670 -0.000004025 38 1 -0.000000437 0.000001562 0.000001914 39 1 -0.000000614 0.000002909 0.000000844 40 1 0.000000344 -0.000001598 0.000000082 41 1 -0.000000763 0.000003481 0.000001009 42 1 0.000000423 -0.000003126 0.000003425 43 1 0.000000907 -0.000003727 -0.000002071 44 1 -0.000000582 0.000001008 0.000006225 45 1 0.000000637 -0.000002429 -0.000002449 46 1 -0.000000337 0.000001989 -0.000000729 47 1 0.000000366 -0.000001028 -0.000002193 48 1 -0.000000659 0.000003423 -0.000000532 ------------------------------------------------------------------- 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 0.000000269 RMS 0.000000060 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 1.55D-11 DEPred=-1.29D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.01020882D-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: 0.38484 0.61516 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 3.29674 0.00000 -0.00000 0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 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 2.63072 -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 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 -0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92931 0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 -0.00000 0.00000 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1.92503 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25226 -0.00000 -0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 -0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 -0.00000 0.00000 2.13463 A63 2.11791 -0.00000 -0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 -0.00000 -0.00000 0.00000 0.00000 2.08539 A65 2.07988 0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00088 0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 -0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 -0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 -0.00000 -0.00000 -0.00000 2.10572 A73 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-0.00000 -0.00000 -0.00000 -0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 -0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 0.00000 -3.13348 D102 0.02108 0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00804 -0.00000 0.00000 0.00000 0.00000 0.00804 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13519 -0.00000 -0.00000 0.00000 -0.00000 3.13519 D106 -0.00353 0.00000 -0.00000 0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 -0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 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 0.000055 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.449440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757914 -1.550564 2.613071 2 9 0 -3.555511 -0.924502 1.740372 3 9 0 -6.938732 -0.986766 -1.491344 4 8 0 -0.783480 0.306942 -1.221734 5 7 0 -2.203946 2.004666 0.784563 6 7 0 1.569244 -1.036889 0.238654 7 7 0 -1.994784 2.742645 -0.325209 8 7 0 -3.829931 3.466253 0.764795 9 7 0 8.696931 0.780170 -1.731252 10 6 0 -1.506684 -0.179440 -0.116624 11 6 0 -0.867546 -1.537787 0.291044 12 6 0 -1.387875 0.834095 1.047030 13 6 0 -2.976266 -0.397497 -0.489791 14 6 0 -0.783495 -2.491105 -0.903669 15 6 0 0.498767 -1.349436 0.899633 16 6 0 -3.934638 -0.764448 0.453129 17 6 0 -3.420276 -0.237463 -1.803046 18 6 0 2.669163 -0.932605 1.066610 19 6 0 -5.270054 -0.968573 0.152849 20 6 0 -4.752028 -0.433263 -2.158136 21 6 0 -3.306814 2.438548 1.412951 22 6 0 2.416287 -1.173654 2.389637 23 6 0 -5.651806 -0.795550 -1.168971 24 6 0 3.973954 -0.574159 0.479409 25 6 0 -2.993642 3.608029 -0.292550 26 6 0 5.158129 -0.666375 1.223092 27 6 0 4.034355 -0.132063 -0.848489 28 6 0 6.375397 -0.316902 0.660535 29 6 0 5.247175 0.218418 -1.422426 30 6 0 6.421055 0.127668 -0.666458 31 6 0 7.681723 0.489088 -1.256178 32 1 0 -1.519433 -1.969351 1.057739 33 1 0 -0.343567 1.144352 1.131965 34 1 0 -1.718989 0.407365 1.993654 35 1 0 -0.125217 -2.073255 -1.666057 36 1 0 -1.773569 -2.651014 -1.336569 37 1 0 -0.383518 -3.455327 -0.583051 38 1 0 -1.026593 1.241783 -1.341631 39 1 0 -2.695062 0.039496 -2.559108 40 1 0 -5.980302 -1.249147 0.920328 41 1 0 -5.093589 -0.310046 -3.178667 42 1 0 -3.674899 1.985474 2.323005 43 1 0 3.095593 -1.143320 3.228599 44 1 0 -3.115178 4.364811 -1.054129 45 1 0 5.135386 -1.024863 2.246378 46 1 0 3.117509 -0.064881 -1.422022 47 1 0 7.289592 -0.391463 1.238426 48 1 0 5.290849 0.562723 -2.449579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445132 0.000000 3 F 8.740849 4.679107 0.000000 4 O 4.531220 4.239656 6.295513 0.000000 5 N 4.975512 3.364569 6.045379 2.987511 0.000000 6 N 2.561245 5.341432 8.682226 3.077975 4.877093 7 N 5.885786 4.488927 6.301666 2.864204 1.349057 8 N 7.045062 4.506195 5.880832 4.817511 2.186425 9 N 9.345237 12.848362 15.737013 9.505880 11.254237 10 C 3.802581 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351364 2.387171 3.818180 12 C 3.569804 2.876114 6.369527 2.406341 1.450895 13 C 4.990133 2.363660 4.129343 2.416668 2.826808 14 C 3.953230 4.138753 6.363595 2.816067 5.007971 15 C 1.744557 4.162280 7.820785 2.981266 4.309049 16 C 5.225263 1.351425 3.585384 3.725968 3.282246 17 C 6.219614 3.611942 3.610837 2.754450 3.633500 18 C 2.535012 6.261037 9.942721 4.323626 5.696868 19 C 6.536652 2.337056 2.342687 4.862691 4.317433 20 C 7.373754 4.107473 2.352159 4.144167 4.593005 21 C 5.820251 3.388091 5.775683 4.225225 1.341433 22 C 1.715280 6.012154 10.129823 5.047047 5.833056 23 C 7.480535 3.588225 1.340398 4.991880 4.852343 24 C 3.981054 7.642357 11.096884 5.128685 6.701486 25 C 7.009129 4.999230 6.173570 4.079874 2.086759 26 C 4.698481 8.732796 12.401808 6.498249 7.843909 27 C 4.972887 8.058302 11.025081 4.852172 6.793296 28 C 6.073749 10.007905 13.503530 7.428435 8.888768 29 C 6.290310 9.423207 12.245552 6.034643 7.973750 30 C 6.755956 10.316577 13.431541 7.228126 8.945347 31 C 8.189651 11.715501 14.696637 8.467232 10.207255 32 H 2.789401 2.388160 6.068944 3.304412 4.041781 33 H 3.266421 3.868708 7.410776 2.536667 2.078903 34 H 3.217486 2.282725 6.429193 3.350222 2.061178 35 H 4.400462 4.968934 6.901809 2.509197 5.191926 36 H 4.818616 3.952686 5.428865 3.121373 5.134178 37 H 3.891811 4.675993 7.063258 3.836998 5.915729 38 H 5.159587 4.537285 6.319986 0.973348 2.547322 39 H 6.418939 4.489454 4.494670 2.348243 3.909377 40 H 6.954120 2.580209 2.608369 5.832392 4.986641 41 H 8.326056 5.190393 2.590282 4.773604 5.423570 42 H 5.677811 2.970131 5.834044 4.872674 2.128586 43 H 2.451421 6.819082 11.090088 6.079140 6.630856 44 H 7.964977 5.998330 6.591668 4.683077 3.127525 45 H 4.424148 8.706194 12.639475 6.988168 8.073460 46 H 4.904785 7.434303 10.098646 3.923784 6.121268 47 H 6.774657 10.869790 14.500042 8.468451 9.801770 48 H 7.116453 9.900788 12.364537 6.202459 8.289199 6 7 8 9 10 6 N 0.000000 7 N 5.225430 0.000000 8 N 7.050263 2.253771 0.000000 9 N 7.614864 10.960887 13.052493 0.000000 10 C 3.212907 2.969904 4.411967 10.375049 0.000000 11 C 2.488290 4.469063 5.834431 10.046981 1.555569 12 C 3.591463 2.427744 3.601604 10.460644 1.547727 13 C 4.647701 3.294068 4.151060 11.797952 1.531821 14 C 2.992495 5.403145 6.895989 10.063032 2.546810 15 C 1.296341 4.946025 6.476625 8.869424 2.534463 16 C 5.514793 4.082713 4.243458 12.911774 2.561604 17 C 5.450040 3.618988 4.525389 12.160076 2.551318 18 C 1.380655 6.098936 7.853615 6.862625 4.405110 19 C 6.840178 4.972833 4.702777 14.201571 3.854647 20 C 6.787300 4.587854 4.959841 13.510335 3.842455 21 C 6.101932 2.198886 1.322852 12.519031 3.526177 22 C 2.315797 6.493484 7.948842 7.761807 4.760200 23 C 7.360925 5.157961 5.022116 14.445944 4.320771 24 C 2.460633 6.875640 8.792440 5.387740 5.527065 25 C 6.532792 1.321996 1.355529 12.113470 4.072703 26 C 3.739852 8.073587 9.903225 4.831538 6.815546 27 C 2.842070 6.699872 8.797589 4.832293 5.589364 28 C 4.878060 8.966184 10.884478 3.509093 7.921494 29 C 4.226365 7.747359 9.885658 3.508811 6.890430 30 C 5.071045 8.819348 10.875539 2.595989 7.952715 31 C 6.474992 9.978978 12.060929 1.158047 9.282905 32 H 3.328711 4.933702 5.913545 10.941318 2.140811 33 H 3.035566 2.721105 4.204851 9.490060 2.159685 34 H 3.997296 3.302533 3.914456 11.068212 2.200610 35 H 2.751940 5.337232 7.093666 9.272356 2.809934 36 H 4.032509 5.492116 6.787144 11.025434 2.769147 37 H 3.215171 6.409174 7.848741 10.085255 3.494352 38 H 3.798423 2.055016 4.152590 9.742270 1.936751 39 H 5.212522 3.575991 4.907029 11.446024 2.725052 40 H 7.583230 5.776688 5.184910 15.052248 4.715167 41 H 7.523279 5.202282 5.604299 13.909063 4.717950 42 H 6.401581 3.226319 2.155171 13.074860 3.916606 43 H 3.358696 7.324085 8.676484 7.724954 5.770661 44 H 7.265911 2.101911 2.150991 12.362608 4.910843 45 H 4.092490 8.464426 10.136179 5.635981 7.100395 46 H 2.469771 5.934706 8.094319 5.651521 4.806281 47 H 5.842816 9.923065 11.779223 3.488884 8.902561 48 H 4.861656 7.895913 10.097094 3.487789 7.224952 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902238 3.059859 0.000000 15 C 1.507536 2.889456 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840827 4.494069 17 C 3.548589 3.660850 1.395490 3.583350 4.888748 18 C 3.670975 4.425062 5.880442 4.269867 2.216360 19 C 4.441305 4.372698 2.449608 4.854231 5.829412 20 C 4.723098 4.816307 2.436798 4.643023 6.144930 21 C 4.797910 2.527942 3.431157 6.002945 5.393956 22 C 3.914108 4.506141 6.162237 4.777044 2.434727 23 C 5.056847 5.074200 2.788950 5.161952 6.512715 24 C 4.940059 5.572665 7.019696 5.312336 3.585327 25 C 5.598239 3.473855 4.010416 6.515954 6.180184 26 C 6.159288 6.718078 8.317130 6.569295 4.720260 27 C 5.225249 5.824692 7.024809 5.364681 4.127749 28 C 7.354407 7.857644 9.422492 7.643535 5.971439 29 C 6.588630 7.106417 8.299045 6.631712 5.513394 30 C 7.537523 8.025863 9.413642 7.669406 6.301427 31 C 8.921441 9.363835 10.722225 8.981410 7.721564 32 H 1.095001 2.806552 2.643471 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189736 2.642439 34 H 2.721664 1.089878 2.897594 4.203661 3.033426 35 H 2.160560 4.172270 3.510021 1.090488 2.737889 36 H 2.170087 4.239846 2.691069 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722418 38 H 3.227527 2.449987 2.685907 3.766346 3.750254 39 H 3.735104 3.917188 2.133568 3.577501 4.908418 40 H 5.159417 5.044436 3.426072 5.645904 6.479878 41 H 5.604077 5.735668 3.423559 5.339433 6.999093 42 H 4.942011 2.860816 3.752128 6.229881 5.528753 43 H 4.948869 5.363852 7.158922 5.825761 3.494292 44 H 6.457708 4.456949 4.797640 7.243133 7.037784 45 H 6.334163 6.888186 8.583655 6.863368 4.839144 46 H 4.580906 5.215636 6.173636 4.623103 3.727998 47 H 8.291591 8.765676 10.410314 8.612305 6.866426 48 H 7.060381 7.543558 8.550321 6.972328 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767527 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402147 4.185277 6.870002 4.129241 4.805060 22 C 6.652200 7.247104 1.368375 8.007817 8.521453 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910925 7.745813 1.475049 9.258180 9.116977 25 C 4.534321 4.153483 7.384581 5.130859 4.785851 26 C 9.125835 9.106619 2.508050 10.487314 10.473693 27 C 8.099320 7.516237 2.484396 9.395449 8.888556 28 C 10.321828 10.101028 3.778910 11.674715 11.479462 29 C 9.422814 8.687774 3.763815 10.700587 10.047389 30 C 10.454173 9.913473 4.266661 11.770941 11.286166 31 C 11.808172 11.139180 5.704587 13.109488 12.500497 32 H 2.765964 3.846652 4.315004 3.985918 4.811557 33 H 4.123121 4.471000 3.659858 5.449165 5.722601 34 H 2.942017 4.210120 4.680898 4.229874 5.209927 35 H 4.551441 3.774429 4.071500 5.567593 4.933467 36 H 3.381179 2.958796 5.335361 4.156246 3.803237 37 H 4.574380 4.589655 4.290032 5.532064 5.540545 38 H 3.962682 2.851454 4.917947 5.012595 4.165492 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656491 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335562 4.693675 7.095128 3.997560 5.204913 43 H 7.567756 8.282185 2.213694 8.914866 9.544960 44 H 5.408571 4.672781 8.125192 5.877522 5.188412 45 H 9.249265 9.498273 2.735438 10.614105 10.840235 46 H 7.330645 6.551152 2.673433 8.581846 7.912470 47 H 11.257849 11.134431 4.655182 12.619677 12.511555 48 H 9.762003 8.771659 4.633878 10.984088 10.096351 21 22 23 24 25 21 C 0.000000 22 C 6.837822 0.000000 23 C 4.756542 8.826142 0.000000 24 C 7.934576 2.536669 9.768389 0.000000 25 C 2.091530 7.702334 5.217801 8.162966 0.000000 26 C 9.018417 3.022558 11.072187 1.401369 9.328401 27 C 8.100304 3.766764 9.714146 1.400860 7.980608 28 C 10.094744 4.404358 12.174966 2.421965 10.202566 29 C 9.281114 4.948092 10.948980 2.422034 8.982046 30 C 10.212519 5.203011 12.118532 2.791751 10.044363 31 C 11.474868 6.616758 13.395555 4.229693 11.163323 32 H 4.769746 4.230483 4.838651 5.697222 5.924841 33 H 3.245725 3.817288 6.102042 4.692558 3.888682 34 H 2.642746 4.444878 5.188087 5.972096 4.134697 35 H 6.321330 4.870028 5.694103 4.863488 6.510865 36 H 5.984508 5.798457 4.302506 6.375354 6.461747 37 H 6.875132 4.677801 5.930647 5.330809 7.535790 38 H 3.770859 5.622288 5.056988 5.623105 3.250995 39 H 4.680486 7.217181 3.372257 7.354247 4.238026 40 H 4.581409 8.524510 2.163060 9.986853 5.829525 41 H 5.641833 9.388827 2.141541 9.781187 5.300071 42 H 1.081185 6.862003 4.882228 8.273786 3.152447 43 H 7.557591 1.079923 9.796762 2.941684 8.488380 44 H 3.135873 8.551680 5.751259 8.775019 1.080506 45 H 9.163000 2.726933 11.317275 2.161999 9.694893 46 H 7.454941 4.031108 8.803339 2.146696 7.218873 47 H 10.969195 5.068156 13.169610 3.406309 11.139333 48 H 9.610290 5.890341 11.100746 3.406712 9.086223 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152552 8.075686 7.531570 8.391764 33 H 5.792727 4.971683 6.892169 6.216001 7.073053 34 H 7.002959 6.439700 8.235342 7.760976 8.568241 35 H 6.183869 4.662476 7.124310 5.845829 6.978319 36 H 7.651085 6.349435 8.708741 7.584976 8.678825 37 H 6.461444 5.534632 7.555075 6.775372 7.690711 38 H 6.962015 5.267243 7.824809 6.357199 7.560726 39 H 8.745050 6.945554 9.631530 8.025160 9.310934 40 H 11.157774 10.230833 12.393541 11.562806 12.578043 41 H 11.162444 9.422355 12.094510 10.502146 11.793635 42 H 9.287868 8.600869 10.443812 9.836369 10.691895 43 H 2.916092 4.304249 4.246767 5.302421 5.276891 44 H 9.947169 8.448668 10.720519 9.341155 10.442385 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398683 3.329162 0.000000 34 H 9.946933 2.562136 1.782539 0.000000 35 H 8.226902 3.061649 4.269613 4.699688 0.000000 36 H 9.963396 2.502390 4.747986 4.521841 1.777480 37 H 9.003312 2.488096 4.909167 4.831489 1.774752 38 H 8.741203 4.038719 2.568014 3.507106 3.450682 39 H 10.467924 4.301064 4.513786 4.670727 3.444614 40 H 13.943083 4.520721 6.127512 4.696259 6.453724 41 H 12.943847 5.785759 6.577198 6.217355 5.484671 42 H 12.000941 4.678416 3.636460 2.534657 6.707171 43 H 6.618955 5.166569 4.632185 5.206719 5.932626 44 H 11.473235 6.864983 4.778304 5.186493 7.124817 45 H 4.587350 6.825800 5.997194 7.006969 6.639294 46 H 4.600700 5.592625 4.468124 5.939829 3.822092 47 H 2.674357 8.951051 7.786859 9.075408 8.139032 48 H 2.673183 8.068000 6.701671 8.300861 6.074213 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963820 4.801232 0.000000 39 H 3.095577 4.632691 2.389882 0.000000 40 H 4.975481 6.200917 5.988357 4.955792 0.000000 41 H 4.460492 6.230151 4.724757 2.501792 4.297665 42 H 6.205205 6.991472 4.582157 5.346209 4.212500 43 H 6.842707 5.654934 6.600617 8.272140 9.365425 44 H 7.148530 8.296893 3.768043 4.598892 6.604842 45 H 7.950821 6.661166 7.482078 9.248864 11.196751 46 H 5.533356 4.945319 4.345965 5.923668 9.468856 47 H 9.689018 8.460595 8.859071 10.691133 13.301387 48 H 7.840466 7.199104 6.449709 8.003783 11.902856 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.431208 7.513257 0.000000 44 H 5.502913 4.168881 9.341036 0.000000 45 H 11.600604 9.310700 2.267057 10.392967 0.000000 46 H 8.400478 8.022842 4.774074 7.655318 4.295411 47 H 13.147643 11.271478 4.702734 11.667785 2.461253 48 H 10.446523 10.256043 6.322297 9.330833 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611855428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3173 2873. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000743 -0.000003153 -0.000001952 2 9 0.000000494 -0.000002421 -0.000000128 3 9 -0.000000290 0.000001278 0.000000626 4 8 -0.000000331 0.000001413 0.000000680 5 7 -0.000000049 -0.000001112 0.000003125 6 7 0.000000170 -0.000000222 -0.000001561 7 7 -0.000000284 0.000000216 0.000003848 8 7 -0.000000018 -0.000001270 0.000005366 9 7 -0.000000463 0.000002761 -0.000001113 10 6 0.000000022 -0.000000001 0.000000241 11 6 0.000000163 -0.000000462 -0.000001553 12 6 0.000000205 -0.000001430 0.000001468 13 6 -0.000000098 0.000000372 0.000000374 14 6 -0.000000039 0.000001020 -0.000002755 15 6 0.000000327 -0.000001069 -0.000001675 16 6 0.000000173 -0.000000871 0.000000164 17 6 -0.000000453 0.000001933 0.000000642 18 6 0.000000325 -0.000001115 -0.000001723 19 6 0.000000090 -0.000000611 0.000000225 20 6 -0.000000494 0.000002262 0.000000765 21 6 0.000000139 -0.000001997 0.000003966 22 6 0.000000674 -0.000002761 -0.000001930 23 6 -0.000000236 0.000000981 0.000000536 24 6 0.000000144 -0.000000307 -0.000001583 25 6 -0.000000344 0.000000103 0.000005263 26 6 0.000000366 -0.000001104 -0.000001963 27 6 -0.000000199 0.000001298 -0.000001084 28 6 0.000000188 -0.000000296 -0.000001907 29 6 -0.000000311 0.000002071 -0.000000903 30 6 -0.000000150 0.000001288 -0.000001365 31 6 -0.000000448 0.000002062 -0.000001169 32 1 0.000000414 -0.000001431 -0.000001933 33 1 0.000000205 -0.000001427 0.000001594 34 1 0.000000458 -0.000002599 0.000001037 35 1 -0.000000259 0.000002011 -0.000002400 36 1 -0.000000129 0.000001478 -0.000002691 37 1 0.000000116 0.000000668 -0.000004024 38 1 -0.000000433 0.000001539 0.000001888 39 1 -0.000000636 0.000002902 0.000000829 40 1 0.000000325 -0.000001600 0.000000069 41 1 -0.000000770 0.000003479 0.000001001 42 1 0.000000446 -0.000003116 0.000003424 43 1 0.000000897 -0.000003731 -0.000002061 44 1 -0.000000590 0.000001026 0.000006217 45 1 0.000000624 -0.000002350 -0.000002421 46 1 -0.000000355 0.000001919 -0.000000754 47 1 0.000000327 -0.000000956 -0.000002174 48 1 -0.000000659 0.000003334 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000054 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= -1.82D-11 DEPred=-1.45D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-6.88085625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63572 0.36428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 -0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 -0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 0.00000 -0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 -0.00000 0.00000 0.00000 1.89919 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 -0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 -0.00000 0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 -0.00000 0.00000 0.00000 1.89555 A36 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3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.365785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550562 2.613069 2 9 0 -3.555510 -0.924501 1.740371 3 9 0 -6.938733 -0.986766 -1.491342 4 8 0 -0.783481 0.306943 -1.221737 5 7 0 -2.203946 2.004665 0.784564 6 7 0 1.569244 -1.036891 0.238652 7 7 0 -1.994790 2.742642 -0.325210 8 7 0 -3.829926 3.466258 0.764809 9 7 0 8.696933 0.780168 -1.731248 10 6 0 -1.506684 -0.179440 -0.116626 11 6 0 -0.867546 -1.537787 0.291039 12 6 0 -1.387874 0.834094 1.047028 13 6 0 -2.976267 -0.397497 -0.489793 14 6 0 -0.783493 -2.491104 -0.903675 15 6 0 0.498766 -1.349437 0.899630 16 6 0 -3.934638 -0.764447 0.453128 17 6 0 -3.420278 -0.237464 -1.803048 18 6 0 2.669162 -0.932605 1.066609 19 6 0 -5.270055 -0.968572 0.152849 20 6 0 -4.752030 -0.433264 -2.158137 21 6 0 -3.306807 2.438550 1.412961 22 6 0 2.416285 -1.173652 2.389636 23 6 0 -5.651807 -0.795550 -1.168970 24 6 0 3.973954 -0.574159 0.479409 25 6 0 -2.993646 3.608029 -0.292544 26 6 0 5.158126 -0.666364 1.223096 27 6 0 4.034358 -0.132075 -0.848492 28 6 0 6.375395 -0.316893 0.660541 29 6 0 5.247178 0.218406 -1.422429 30 6 0 6.421056 0.127667 -0.666456 31 6 0 7.681724 0.489086 -1.256175 32 1 0 -1.519434 -1.969353 1.057733 33 1 0 -0.343566 1.144351 1.131961 34 1 0 -1.718986 0.407362 1.993653 35 1 0 -0.125216 -2.073252 -1.666062 36 1 0 -1.773568 -2.651013 -1.336576 37 1 0 -0.383516 -3.455326 -0.583059 38 1 0 -1.026597 1.241783 -1.341634 39 1 0 -2.695064 0.039494 -2.559111 40 1 0 -5.980302 -1.249146 0.920328 41 1 0 -5.093591 -0.310048 -3.178667 42 1 0 -3.674886 1.985479 2.323019 43 1 0 3.095589 -1.143317 3.228599 44 1 0 -3.115186 4.364810 -1.054122 45 1 0 5.135382 -1.024844 2.246386 46 1 0 3.117513 -0.064901 -1.422029 47 1 0 7.289589 -0.391445 1.238436 48 1 0 5.290854 0.562702 -2.449584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531220 4.239656 6.295513 0.000000 5 N 4.975507 3.364565 6.045379 2.987511 0.000000 6 N 2.561245 5.341432 8.682227 3.077977 4.877094 7 N 5.885784 4.488920 6.301660 2.864203 1.349057 8 N 7.045054 4.506194 5.880843 4.817516 2.186425 9 N 9.345237 12.848362 15.737016 9.505883 11.254238 10 C 3.802579 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387172 3.818180 12 C 3.569799 2.876113 6.369528 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953231 4.138756 6.363596 2.816066 5.007971 15 C 1.744558 4.162280 7.820784 2.981267 4.309048 16 C 5.225260 1.351425 3.585384 3.725968 3.282244 17 C 6.219612 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261035 9.942721 4.323627 5.696866 19 C 6.536648 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144167 4.593007 21 C 5.820242 3.388091 5.775695 4.225229 1.341433 22 C 1.715280 6.012150 10.129821 5.047047 5.833051 23 C 7.480532 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642355 11.096884 5.128687 6.701485 25 C 7.009124 4.999226 6.173570 4.079877 2.086759 26 C 4.698481 8.732793 12.401808 6.498249 7.843903 27 C 4.972888 8.058303 11.025084 4.852177 6.793303 28 C 6.073749 10.007902 13.503531 7.428436 8.888763 29 C 6.290310 9.423209 12.245555 6.034648 7.973757 30 C 6.755956 10.316576 13.431543 7.228128 8.945348 31 C 8.189652 11.715500 14.696639 8.467235 10.207256 32 H 2.789401 2.388162 6.068942 3.304411 4.041781 33 H 3.266418 3.868707 7.410777 2.536666 2.078904 34 H 3.217478 2.282725 6.429195 3.350222 2.061178 35 H 4.400464 4.968937 6.901811 2.509196 5.191926 36 H 4.818617 3.952691 5.428867 3.121372 5.134179 37 H 3.891814 4.675997 7.063259 3.836997 5.915729 38 H 5.159587 4.537284 6.319983 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348243 3.909380 40 H 6.954117 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423573 42 H 5.677800 2.970137 5.834063 4.872679 2.128586 43 H 2.451421 6.819078 11.090085 6.079139 6.630850 44 H 7.964974 5.998324 6.591665 4.683079 3.127525 45 H 4.424148 8.706189 12.639474 6.988167 8.073449 46 H 4.904785 7.434307 10.098649 3.923791 6.121280 47 H 6.774657 10.869786 14.500042 8.468451 9.801762 48 H 7.116453 9.900791 12.364541 6.202465 8.289210 6 7 8 9 10 6 N 0.000000 7 N 5.225433 0.000000 8 N 7.050264 2.253771 0.000000 9 N 7.614864 10.960894 13.052493 0.000000 10 C 3.212908 2.969902 4.411971 10.375050 0.000000 11 C 2.488290 4.469062 5.834434 10.046981 1.555570 12 C 3.591463 2.427744 3.601604 10.460643 1.547727 13 C 4.647702 3.294063 4.151067 11.797954 1.531821 14 C 2.992494 5.403143 6.895995 10.063031 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534462 16 C 5.514794 4.082707 4.243462 12.911775 2.561604 17 C 5.450041 3.618985 4.525401 12.160079 2.551318 18 C 1.380655 6.098938 7.853612 6.862625 4.405110 19 C 6.840178 4.972827 4.702784 14.201573 3.854647 20 C 6.787301 4.587850 4.959855 13.510339 3.842455 21 C 6.101932 2.198886 1.322852 12.519028 3.526181 22 C 2.315797 6.493484 7.948834 7.761807 4.760199 23 C 7.360925 5.157955 5.022127 14.445947 4.320771 24 C 2.460633 6.875645 8.792438 5.387740 5.527066 25 C 6.532795 1.321996 1.355529 12.113476 4.072704 26 C 3.739853 8.073586 9.903215 4.831538 6.815545 27 C 2.842070 6.699884 8.797596 4.832293 5.589366 28 C 4.878061 8.966185 10.884470 3.509093 7.921493 29 C 4.226365 7.747371 9.885665 3.508811 6.890432 30 C 5.071045 8.819354 10.875538 2.595989 7.952716 31 C 6.474992 9.978985 12.060929 1.158047 9.282906 32 H 3.328710 4.933700 5.913548 10.941318 2.140811 33 H 3.035566 2.721107 4.204849 9.490059 2.159684 34 H 3.997293 3.302533 3.914456 11.068208 2.200610 35 H 2.751940 5.337230 7.093672 9.272355 2.809934 36 H 4.032508 5.492114 6.787152 11.025433 2.769147 37 H 3.215169 6.409173 7.848746 10.085252 3.494352 38 H 3.798427 2.055017 4.152595 9.742275 1.936750 39 H 5.212524 3.575990 4.907042 11.446028 2.725052 40 H 7.583230 5.776680 5.184914 15.052249 4.715167 41 H 7.523280 5.202278 5.604315 13.909068 4.717950 42 H 6.401579 3.226319 2.155171 13.074853 3.916612 43 H 3.358696 7.324084 8.676474 7.724955 5.770660 44 H 7.265915 2.101911 2.150991 12.362618 4.910844 45 H 4.092491 8.464420 10.136163 5.635981 7.100393 46 H 2.469769 5.934724 8.094334 5.651521 4.806286 47 H 5.842817 9.923063 11.779210 3.488884 8.902559 48 H 4.861655 7.895930 10.097108 3.487789 7.224956 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494068 17 C 3.548588 3.660851 1.395490 3.583349 4.888747 18 C 3.670975 4.425059 5.880442 4.269868 2.216360 19 C 4.441305 4.372698 2.449608 4.854233 5.829411 20 C 4.723097 4.816308 2.436798 4.643022 6.144930 21 C 4.797913 2.527942 3.431165 6.002950 5.393955 22 C 3.914108 4.506136 6.162235 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161953 6.512714 24 C 4.940059 5.572662 7.019696 5.312335 3.585327 25 C 5.598240 3.473855 4.010417 6.515955 6.180185 26 C 6.159288 6.718072 8.317129 6.569298 4.720260 27 C 5.225248 5.824695 7.024812 5.364677 4.127749 28 C 7.354408 7.857639 9.422492 7.643537 5.971439 29 C 6.588629 7.106420 8.299048 6.631708 5.513393 30 C 7.537523 8.025861 9.413644 7.669405 6.301427 31 C 8.921441 9.363834 10.722227 8.981409 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897595 4.203660 3.033423 35 H 2.160560 4.172268 3.510023 1.090488 2.737889 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722417 38 H 3.227527 2.449987 2.685905 3.766345 3.750256 39 H 3.735103 3.917189 2.133568 3.577498 4.908418 40 H 5.159418 5.044436 3.426072 5.645907 6.479877 41 H 5.604076 5.735669 3.423559 5.339432 6.999092 42 H 4.942015 2.860816 3.752140 6.229888 5.528750 43 H 4.948869 5.363847 7.158919 5.825762 3.494292 44 H 6.457709 4.456949 4.797638 7.243134 7.037785 45 H 6.334164 6.888177 8.583653 6.863373 4.839145 46 H 4.580904 5.215644 6.173640 4.623094 3.727997 47 H 8.291592 8.765668 10.410313 8.612309 6.866426 48 H 7.060380 7.543564 8.550325 6.972321 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767527 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402153 4.185289 6.869997 4.129250 4.805073 22 C 6.652197 7.247103 1.368375 8.007814 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910925 7.745814 1.475049 9.258180 9.116978 25 C 4.534318 4.153487 7.384581 5.130856 4.785854 26 C 9.125834 9.106619 2.508050 10.487312 10.473694 27 C 8.099322 7.516241 2.484395 9.395451 8.888559 28 C 10.321827 10.101029 3.778910 11.674714 11.479463 29 C 9.422816 8.687778 3.763815 10.700589 10.047393 30 C 10.454173 9.913476 4.266661 11.770942 11.286168 31 C 11.808173 11.139183 5.704587 13.109489 12.500500 32 H 2.765964 3.846649 4.315004 3.985917 4.811555 33 H 4.123121 4.471000 3.659856 5.449165 5.722601 34 H 2.942018 4.210122 4.680893 4.229875 5.209929 35 H 4.551443 3.774429 4.071500 5.567596 4.933468 36 H 3.381183 2.958795 5.335361 4.156250 3.803236 37 H 4.574383 4.589654 4.290032 5.532067 5.540545 38 H 3.962680 2.851452 4.917950 5.012592 4.165490 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335575 4.693690 7.095120 3.997576 5.204932 43 H 7.567753 8.282183 2.213694 8.914862 9.544958 44 H 5.408566 4.672783 8.125195 5.877517 5.188412 45 H 9.249262 9.498273 2.735438 10.614103 10.840235 46 H 7.330649 6.551157 2.673433 8.581850 7.912474 47 H 11.257847 11.134432 4.655182 12.619676 12.511556 48 H 9.762007 8.771664 4.633878 10.984091 10.096356 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756553 8.826139 0.000000 24 C 7.934571 2.536669 9.768390 0.000000 25 C 2.091530 7.702331 5.217801 8.162968 0.000000 26 C 9.018406 3.022557 11.072187 1.401369 9.328397 27 C 8.100308 3.766765 9.714149 1.400860 7.980619 28 C 10.094734 4.404358 12.174967 2.421965 10.202564 29 C 9.281118 4.948093 10.948983 2.422034 8.982058 30 C 10.212516 5.203011 12.118534 2.791751 10.044368 31 C 11.474865 6.616758 13.395557 4.229693 11.163329 32 H 4.769749 4.230483 4.838649 5.697222 5.924841 33 H 3.245723 3.817284 6.102043 4.692555 3.888682 34 H 2.642746 4.444870 5.188089 5.972092 4.134697 35 H 6.321334 4.870030 5.694105 4.863489 6.510867 36 H 5.984516 5.798458 4.302508 6.375354 6.461749 37 H 6.875137 4.677802 5.930648 5.330808 7.535792 38 H 3.770863 5.622290 5.056986 5.623109 3.250998 39 H 4.680497 7.217181 3.372257 7.354249 4.238032 40 H 4.581415 8.524507 2.163060 9.986853 5.829521 41 H 5.641847 9.388825 2.141541 9.781189 5.300076 42 H 1.081185 6.861990 4.882246 8.273778 3.152447 43 H 7.557579 1.079923 9.796760 2.941685 8.488375 44 H 3.135873 8.551679 5.751257 8.775024 1.080506 45 H 9.162983 2.726932 11.317274 2.161999 9.694883 46 H 7.454953 4.031109 8.803343 2.146696 7.218892 47 H 10.969182 5.068156 13.169610 3.406309 11.139327 48 H 9.610299 5.890342 11.100750 3.406711 9.086241 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805508 6.152552 8.075687 7.531569 8.391764 33 H 5.792720 4.971687 6.892163 6.216003 7.073051 34 H 7.002951 6.439700 8.235335 7.760976 8.568237 35 H 6.183872 4.662472 7.124313 5.845825 6.978319 36 H 7.651087 6.349431 8.708743 7.584973 8.678824 37 H 6.461448 5.534624 7.555077 6.775365 7.690709 38 H 6.962017 5.267252 7.824811 6.357207 7.560731 39 H 8.745052 6.945558 9.631532 8.025165 9.310938 40 H 11.157772 10.230835 12.393540 11.562808 12.578043 41 H 11.162446 9.422359 12.094512 10.502150 11.793638 42 H 9.287853 8.600870 10.443798 9.836369 10.691888 43 H 2.916090 4.304250 4.246766 5.302422 5.276891 44 H 9.947167 8.448683 10.720520 9.341170 10.442393 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398681 3.329164 0.000000 34 H 9.946929 2.562137 1.782539 0.000000 35 H 8.226901 3.061649 4.269611 4.699687 0.000000 36 H 9.963395 2.502390 4.747986 4.521843 1.777480 37 H 9.003309 2.488096 4.909167 4.831489 1.774752 38 H 8.741208 4.038719 2.568015 3.507107 3.450681 39 H 10.467928 4.301061 4.513786 4.670729 3.444612 40 H 13.943083 4.520721 6.127512 4.696260 6.453727 41 H 12.943851 5.785757 6.577198 6.217357 5.484671 42 H 12.000934 4.678421 3.636456 2.534656 6.707177 43 H 6.618955 5.166569 4.632181 5.206710 5.932628 44 H 11.473244 6.864983 4.778305 5.186492 7.124819 45 H 4.587350 6.825802 5.997184 7.006957 6.639300 46 H 4.600700 5.592623 4.468133 5.939834 3.822083 47 H 2.674357 8.951052 7.786851 9.075399 8.139036 48 H 2.673183 8.067999 6.701676 8.300864 6.074206 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963818 4.801232 0.000000 39 H 3.095573 4.632688 2.389881 0.000000 40 H 4.975486 6.200920 5.988355 4.955792 0.000000 41 H 4.460490 6.230149 4.724755 2.501792 4.297665 42 H 6.205216 6.991478 4.582162 5.346223 4.212515 43 H 6.842708 5.654935 6.600618 8.272139 9.365421 44 H 7.148531 8.296894 3.768045 4.598897 6.604835 45 H 7.950826 6.661174 7.482077 9.248865 11.196748 46 H 5.533349 4.945307 4.345979 5.923673 9.468859 47 H 9.689022 8.460600 8.859071 10.691135 13.301385 48 H 7.840460 7.199094 6.449720 8.003789 11.902859 41 42 43 44 45 41 H 0.000000 42 H 6.127864 0.000000 43 H 10.431207 7.513240 0.000000 44 H 5.502916 4.168881 9.341033 0.000000 45 H 11.600605 9.310679 2.267054 10.392959 0.000000 46 H 8.400482 8.022850 4.774076 7.655340 4.295411 47 H 13.147645 11.271460 4.702732 11.667781 2.461253 48 H 10.446529 10.256049 6.322298 9.330855 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611064004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 395. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2310 1082. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000777 -0.000003190 -0.000002026 2 9 0.000000498 -0.000002416 -0.000000152 3 9 -0.000000327 0.000001274 0.000000619 4 8 -0.000000331 0.000001407 0.000000664 5 7 0.000000020 -0.000001150 0.000003168 6 7 0.000000133 -0.000000198 -0.000001546 7 7 -0.000000288 0.000000222 0.000003985 8 7 -0.000000164 -0.000001339 0.000005227 9 7 -0.000000531 0.000002716 -0.000001095 10 6 -0.000000034 0.000000004 0.000000278 11 6 0.000000191 -0.000000432 -0.000001549 12 6 0.000000189 -0.000001386 0.000001454 13 6 -0.000000119 0.000000336 0.000000323 14 6 -0.000000038 0.000001025 -0.000002750 15 6 0.000000313 -0.000001064 -0.000001643 16 6 0.000000188 -0.000000875 0.000000149 17 6 -0.000000399 0.000001926 0.000000712 18 6 0.000000311 -0.000001144 -0.000001708 19 6 0.000000112 -0.000000608 0.000000239 20 6 -0.000000528 0.000002253 0.000000748 21 6 0.000000246 -0.000002001 0.000003892 22 6 0.000000688 -0.000002740 -0.000001894 23 6 -0.000000207 0.000000987 0.000000546 24 6 0.000000189 -0.000000316 -0.000001580 25 6 -0.000000296 0.000000198 0.000005299 26 6 0.000000364 -0.000001133 -0.000002003 27 6 -0.000000212 0.000001339 -0.000001058 28 6 0.000000155 -0.000000394 -0.000001818 29 6 -0.000000411 0.000002129 -0.000000948 30 6 -0.000000230 0.000001248 -0.000001323 31 6 -0.000000220 0.000002175 -0.000001258 32 1 0.000000420 -0.000001443 -0.000001919 33 1 0.000000193 -0.000001433 0.000001601 34 1 0.000000462 -0.000002585 0.000001027 35 1 -0.000000265 0.000002001 -0.000002394 36 1 -0.000000138 0.000001484 -0.000002698 37 1 0.000000109 0.000000659 -0.000004027 38 1 -0.000000416 0.000001548 0.000001879 39 1 -0.000000645 0.000002909 0.000000831 40 1 0.000000321 -0.000001601 0.000000070 41 1 -0.000000772 0.000003485 0.000000991 42 1 0.000000416 -0.000003141 0.000003440 43 1 0.000000890 -0.000003737 -0.000002070 44 1 -0.000000601 0.000001040 0.000006213 45 1 0.000000638 -0.000002400 -0.000002431 46 1 -0.000000348 0.000001970 -0.000000748 47 1 0.000000349 -0.000001004 -0.000002190 48 1 -0.000000652 0.000003393 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001710 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 0.000000037 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 2.27D-12 DEPred=-9.37D-12 R=-2.43D-01 Trust test=-2.43D-01 RLast= 2.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.77707804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.223629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757916 -1.550559 2.613074 2 9 0 -3.555512 -0.924502 1.740373 3 9 0 -6.938731 -0.986776 -1.491343 4 8 0 -0.783482 0.306939 -1.221736 5 7 0 -2.203950 2.004668 0.784555 6 7 0 1.569245 -1.036886 0.238656 7 7 0 -1.994788 2.742643 -0.325219 8 7 0 -3.829930 3.466261 0.764788 9 7 0 8.696934 0.780166 -1.731252 10 6 0 -1.506685 -0.179440 -0.116624 11 6 0 -0.867545 -1.537784 0.291048 12 6 0 -1.387879 0.834099 1.047027 13 6 0 -2.976268 -0.397500 -0.489791 14 6 0 -0.783494 -2.491107 -0.903662 15 6 0 0.498768 -1.349431 0.899636 16 6 0 -3.934639 -0.764451 0.453130 17 6 0 -3.420277 -0.237470 -1.803046 18 6 0 2.669164 -0.932602 1.066611 19 6 0 -5.270055 -0.968578 0.152850 20 6 0 -4.752028 -0.433272 -2.158136 21 6 0 -3.306814 2.438556 1.412946 22 6 0 2.416289 -1.173649 2.389639 23 6 0 -5.651806 -0.795558 -1.168970 24 6 0 3.973956 -0.574157 0.479410 25 6 0 -2.993642 3.608033 -0.292558 26 6 0 5.158133 -0.666402 1.223083 27 6 0 4.034353 -0.132034 -0.848479 28 6 0 6.375402 -0.316931 0.660527 29 6 0 5.247173 0.218447 -1.422416 30 6 0 6.421057 0.127668 -0.666457 31 6 0 7.681725 0.489087 -1.256177 32 1 0 -1.519432 -1.969348 1.057745 33 1 0 -0.343571 1.144356 1.131965 34 1 0 -1.718996 0.407370 1.993651 35 1 0 -0.125215 -2.073259 -1.666050 36 1 0 -1.773569 -2.651016 -1.336562 37 1 0 -0.383519 -3.455328 -0.583042 38 1 0 -1.026595 1.241780 -1.341634 39 1 0 -2.695063 0.039489 -2.559108 40 1 0 -5.980302 -1.249152 0.920329 41 1 0 -5.093590 -0.310057 -3.178667 42 1 0 -3.674899 1.985486 2.323002 43 1 0 3.095596 -1.143312 3.228600 44 1 0 -3.115178 4.364813 -1.054139 45 1 0 5.135393 -1.024915 2.246361 46 1 0 3.117504 -0.064830 -1.422005 47 1 0 7.289600 -0.391515 1.238411 48 1 0 5.290844 0.562774 -2.449562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445134 0.000000 3 F 8.740851 4.679107 0.000000 4 O 4.531222 4.239657 6.295513 0.000000 5 N 4.975518 3.364572 6.045379 2.987510 0.000000 6 N 2.561245 5.341434 8.682227 3.077976 4.877096 7 N 5.885791 4.488929 6.301666 2.864203 1.349057 8 N 7.045068 4.506204 5.880843 4.817514 2.186425 9 N 9.345236 12.848366 15.737016 9.505884 11.254242 10 C 3.802583 2.863782 5.661164 1.407430 2.463459 11 C 2.834447 3.114776 6.351365 2.387172 3.818180 12 C 3.569809 2.876115 6.369527 2.406341 1.450895 13 C 4.990135 2.363660 4.129343 2.416669 2.826808 14 C 3.953228 4.138751 6.363594 2.816067 5.007971 15 C 1.744557 4.162281 7.820786 2.981266 4.309050 16 C 5.225265 1.351425 3.585384 3.725969 3.282247 17 C 6.219616 3.611942 3.610837 2.754449 3.633499 18 C 2.535012 6.261039 9.942722 4.323628 5.696872 19 C 6.536654 2.337056 2.342687 4.862691 4.317434 20 C 7.373756 4.107473 2.352159 4.144167 4.593004 21 C 5.820256 3.388100 5.775692 4.225227 1.341433 22 C 1.715280 6.012157 10.129825 5.047049 5.833062 23 C 7.480537 3.588225 1.340398 4.991880 4.852343 24 C 3.981054 7.642359 11.096885 5.128688 6.701491 25 C 7.009134 4.999238 6.173580 4.079877 2.086759 26 C 4.698480 8.732801 12.401810 6.498256 7.843928 27 C 4.972887 8.058301 11.025082 4.852170 6.793286 28 C 6.073749 10.007910 13.503532 7.428442 8.888785 29 C 6.290309 9.423207 12.245554 6.034642 7.973742 30 C 6.755955 10.316580 13.431544 7.228129 8.945352 31 C 8.189651 11.715504 14.696640 8.467236 10.207260 32 H 2.789399 2.388160 6.068946 3.304412 4.041782 33 H 3.266424 3.868707 7.410776 2.536670 2.078904 34 H 3.217494 2.282722 6.429188 3.350222 2.061178 35 H 4.400459 4.968934 6.901809 2.509198 5.191926 36 H 4.818615 3.952684 5.428864 3.121371 5.134176 37 H 3.891809 4.675990 7.063255 3.836999 5.915730 38 H 5.159589 4.537287 6.319987 0.973348 2.547321 39 H 6.418940 4.489454 4.494671 2.348241 3.909374 40 H 6.954122 2.580208 2.608369 5.832392 4.986643 41 H 8.326057 5.190394 2.590282 4.773604 5.423569 42 H 5.677818 2.970141 5.834053 4.872677 2.128586 43 H 2.451422 6.819086 11.090090 6.079142 6.630862 44 H 7.964982 5.998337 6.591678 4.683079 3.127525 45 H 4.424147 8.706201 12.639477 6.988177 8.073488 46 H 4.904784 7.434300 10.098646 3.923775 6.121242 47 H 6.774656 10.869797 14.500045 8.468460 9.801795 48 H 7.116452 9.900786 12.364539 6.202455 8.289181 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050265 2.253771 0.000000 9 N 7.614865 10.960892 13.052495 0.000000 10 C 3.212908 2.969904 4.411971 10.375052 0.000000 11 C 2.488290 4.469063 5.834435 10.046982 1.555569 12 C 3.591466 2.427744 3.601604 10.460650 1.547727 13 C 4.647702 3.294068 4.151067 11.797955 1.531822 14 C 2.992495 5.403145 6.895994 10.063033 2.546810 15 C 1.296341 4.946025 6.476627 8.869424 2.534463 16 C 5.514794 4.082715 4.243468 12.911777 2.561605 17 C 5.450040 3.618987 4.525396 12.160079 2.551318 18 C 1.380655 6.098940 7.853618 6.862625 4.405112 19 C 6.840179 4.972835 4.702789 14.201574 3.854648 20 C 6.787301 4.587853 4.959850 13.510339 3.842455 21 C 6.101935 2.198886 1.322852 12.519033 3.526181 22 C 2.315797 6.493489 7.948846 7.761806 4.760202 23 C 7.360925 5.157961 5.022127 14.445947 4.320771 24 C 2.460633 6.875645 8.792443 5.387740 5.527067 25 C 6.532794 1.321996 1.355529 12.113473 4.072707 26 C 3.739850 8.073606 9.903243 4.831538 6.815552 27 C 2.842073 6.699859 8.797574 4.832293 5.589361 28 C 4.878059 8.966202 10.884494 3.509093 7.921500 29 C 4.226367 7.747349 9.885644 3.508811 6.890428 30 C 5.071045 8.819353 10.875541 2.595989 7.952718 31 C 6.474993 9.978983 12.060931 1.158047 9.282908 32 H 3.328710 4.933702 5.913550 10.941319 2.140812 33 H 3.035570 2.721107 4.204849 9.490067 2.159685 34 H 3.997301 3.302533 3.914455 11.068219 2.200609 35 H 2.751939 5.337232 7.093671 9.272357 2.809935 36 H 4.032509 5.492114 6.787148 11.025435 2.769146 37 H 3.215172 6.409174 7.848745 10.085257 3.494352 38 H 3.798424 2.055015 4.152592 9.742274 1.936751 39 H 5.212522 3.575987 4.907033 11.446027 2.725051 40 H 7.583230 5.776689 5.184921 15.052251 4.715167 41 H 7.523280 5.202280 5.604307 13.909067 4.717951 42 H 6.401584 3.226320 2.155170 13.074862 3.916610 43 H 3.358696 7.324090 8.676488 7.724951 5.770664 44 H 7.265913 2.101911 2.150991 12.362611 4.910847 45 H 4.092486 8.464455 10.136209 5.635982 7.100403 46 H 2.469777 5.934675 8.094288 5.651521 4.806274 47 H 5.842814 9.923092 11.779248 3.488885 8.902568 48 H 4.861659 7.895891 10.097069 3.487789 7.224949 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902238 3.059859 0.000000 15 C 1.507537 2.889457 3.861677 2.489880 0.000000 16 C 3.167235 3.064973 1.393639 3.840825 4.494070 17 C 3.548590 3.660849 1.395490 3.583350 4.888748 18 C 3.670975 4.425067 5.880444 4.269867 2.216359 19 C 4.441305 4.372697 2.449607 4.854229 5.829412 20 C 4.723099 4.816306 2.436798 4.643022 6.144931 21 C 4.797913 2.527942 3.431164 6.002949 5.393958 22 C 3.914108 4.506146 6.162239 4.777043 2.434727 23 C 5.056848 5.074199 2.788950 5.161951 6.512715 24 C 4.940059 5.572670 7.019698 5.312335 3.585327 25 C 5.598242 3.473855 4.010423 6.515958 6.180186 26 C 6.159285 6.718093 8.317134 6.569287 4.720258 27 C 5.225252 5.824685 7.024808 5.364692 4.127751 28 C 7.354405 7.857658 9.422497 7.643528 5.971437 29 C 6.588633 7.106412 8.299046 6.631722 5.513395 30 C 7.537524 8.025868 9.413645 7.669407 6.301427 31 C 8.921442 9.363840 10.722229 8.981411 7.721564 32 H 1.095001 2.806552 2.643472 2.158924 2.117173 33 H 2.859295 1.092727 3.455214 4.189738 2.642440 34 H 2.721664 1.089878 2.897591 4.203660 3.033430 35 H 2.160560 4.172270 3.510022 1.090488 2.737888 36 H 2.170087 4.239844 2.691067 1.092347 3.443576 37 H 2.162242 4.697345 4.010157 1.092017 2.722419 38 H 3.227527 2.449986 2.685908 3.766346 3.750254 39 H 3.735104 3.917186 2.133567 3.577501 4.908418 40 H 5.159417 5.044435 3.426072 5.645902 6.479878 41 H 5.604078 5.735667 3.423559 5.339433 6.999094 42 H 4.942015 2.860816 3.752135 6.229886 5.528756 43 H 4.948869 5.363857 7.158924 5.825760 3.494292 44 H 6.457711 4.456950 4.797646 7.243137 7.037786 45 H 6.334157 6.888208 8.583660 6.863351 4.839140 46 H 4.580913 5.215618 6.173633 4.623125 3.728002 47 H 8.291589 8.765694 10.410319 8.612294 6.866424 48 H 7.060386 7.543547 8.550320 6.972344 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634368 6.767528 0.000000 19 C 1.383897 2.789575 7.991711 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402156 4.185283 6.870005 4.129251 4.805067 22 C 6.652202 7.247106 1.368375 8.007819 8.521455 23 C 2.362380 2.386050 8.617143 1.386679 1.385388 24 C 7.910927 7.745814 1.475049 9.258182 9.116978 25 C 4.534329 4.153490 7.384583 5.130868 4.785859 26 C 9.125839 9.106622 2.508050 10.487317 10.473696 27 C 8.099319 7.516237 2.484396 9.395450 8.888557 28 C 10.321833 10.101031 3.778909 11.674718 11.479465 29 C 9.422815 8.687775 3.763815 10.700588 10.047391 30 C 10.454175 9.913476 4.266661 11.770943 11.286168 31 C 11.808175 11.139183 5.704587 13.109490 12.500500 32 H 2.765965 3.846653 4.315004 3.985919 4.811559 33 H 4.123121 4.471001 3.659863 5.449164 5.722602 34 H 2.942013 4.210117 4.680906 4.229870 5.209923 35 H 4.551441 3.774430 4.071498 5.567593 4.933468 36 H 3.381176 2.958794 5.335360 4.156244 3.803235 37 H 4.574377 4.589654 4.290032 5.532061 5.540544 38 H 3.962684 2.851455 4.917949 5.012596 4.165493 39 H 3.355063 1.083638 6.547193 3.873177 2.148346 40 H 2.153589 3.872209 8.656492 1.082680 3.413395 41 H 3.839218 2.167389 8.869628 3.400558 1.083203 42 H 3.335572 4.693681 7.095132 3.997571 5.204921 43 H 7.567759 8.282187 2.213693 8.914869 9.544962 44 H 5.408579 4.672788 8.125195 5.877531 5.188420 45 H 9.249270 9.498277 2.735437 10.614109 10.840237 46 H 7.330642 6.551150 2.673434 8.581845 7.912469 47 H 11.257854 11.134435 4.655182 12.619682 12.511558 48 H 9.762002 8.771659 4.633878 10.984087 10.096352 21 22 23 24 25 21 C 0.000000 22 C 6.837826 0.000000 23 C 4.756551 8.826144 0.000000 24 C 7.934579 2.536669 9.768391 0.000000 25 C 2.091530 7.702338 5.217810 8.162969 0.000000 26 C 9.018434 3.022559 11.072190 1.401369 9.328419 27 C 8.100291 3.766763 9.714147 1.400860 7.980593 28 C 10.094759 4.404358 12.174969 2.421965 10.202583 29 C 9.281102 4.948090 10.948981 2.422034 8.982032 30 C 10.212521 5.203010 12.118535 2.791751 10.044366 31 C 11.474870 6.616757 13.395557 4.229693 11.163325 32 H 4.769751 4.230482 4.838653 5.697222 5.924845 33 H 3.245722 3.817292 6.102043 4.692564 3.888681 34 H 2.642745 4.444886 5.188083 5.972104 4.134696 35 H 6.321334 4.870027 5.694103 4.863487 6.510870 36 H 5.984512 5.798456 4.302504 6.375353 6.461750 37 H 6.875136 4.677800 5.930644 5.330809 7.535794 38 H 3.770860 5.622290 5.056989 5.623107 3.250997 39 H 4.680489 7.217182 3.372257 7.354248 4.238030 40 H 4.581419 8.524512 2.163060 9.986854 5.829534 41 H 5.641840 9.388828 2.141541 9.781189 5.300079 42 H 1.081185 6.862008 4.882237 8.273789 3.152447 43 H 7.557595 1.079923 9.796765 2.941683 8.488383 44 H 3.135873 8.551684 5.751269 8.775022 1.080506 45 H 9.163027 2.726935 11.317277 2.161999 9.694923 46 H 7.454914 4.031106 8.803339 2.146696 7.218841 47 H 10.969218 5.068157 13.169613 3.406309 11.139358 48 H 9.610268 5.890339 11.100747 3.406711 9.086197 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721613 3.722275 2.455585 2.455183 1.437942 32 H 6.805504 6.152556 8.075684 7.531573 8.391764 33 H 5.792746 4.971675 6.892185 6.215995 7.073059 34 H 7.002976 6.439697 8.235358 7.760975 8.568248 35 H 6.183859 4.662487 7.124302 5.845839 6.978320 36 H 7.651076 6.349445 8.708734 7.584985 8.678826 37 H 6.461432 5.534648 7.555065 6.775387 7.690713 38 H 6.962026 5.267235 7.824819 6.357193 7.560729 39 H 8.745053 6.945553 9.631533 8.025161 9.310937 40 H 11.157777 10.230833 12.393544 11.562806 12.578045 41 H 11.162446 9.422357 12.094512 10.502148 11.793637 42 H 9.287885 8.600858 10.443826 9.836360 10.691898 43 H 2.916093 4.304244 4.246767 5.302416 5.276888 44 H 9.947188 8.448652 10.720537 9.341140 10.442388 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398689 3.329161 0.000000 34 H 9.946940 2.562135 1.782539 0.000000 35 H 8.226903 3.061649 4.269616 4.699689 0.000000 36 H 9.963397 2.502391 4.747986 4.521839 1.777480 37 H 9.003315 2.488095 4.909169 4.831489 1.774752 38 H 8.741206 4.038719 2.568016 3.507105 3.450684 39 H 10.467927 4.301065 4.513786 4.670724 3.444615 40 H 13.943085 4.520722 6.127511 4.696255 6.453723 41 H 12.943850 5.785761 6.577199 6.217351 5.484673 42 H 12.000944 4.678422 3.636457 2.534656 6.707176 43 H 6.618952 5.166569 4.632189 5.206728 5.932624 44 H 11.473238 6.864987 4.778305 5.186492 7.124822 45 H 4.587351 6.825793 5.997222 7.006993 6.639276 46 H 4.600700 5.592631 4.468102 5.939816 3.822116 47 H 2.674358 8.951047 7.786882 9.075429 8.139020 48 H 2.673183 8.068005 6.701657 8.300853 6.074230 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963819 4.801233 0.000000 39 H 3.095576 4.632691 2.389881 0.000000 40 H 4.975478 6.200913 5.988358 4.955792 0.000000 41 H 4.460491 6.230150 4.724758 2.501793 4.297665 42 H 6.205210 6.991476 4.582158 5.346212 4.212512 43 H 6.842707 5.654933 6.600619 8.272141 9.365428 44 H 7.148534 8.296897 3.768045 4.598897 6.604851 45 H 7.950805 6.661142 7.482093 9.248867 11.196754 46 H 5.533376 4.945351 4.345946 5.923666 9.468855 47 H 9.689007 8.460579 8.859085 10.691137 13.301391 48 H 7.840481 7.199128 6.449697 8.003783 11.902856 41 42 43 44 45 41 H 0.000000 42 H 6.127852 0.000000 43 H 10.431210 7.513262 0.000000 44 H 5.502921 4.168880 9.341039 0.000000 45 H 11.600605 9.310727 2.267064 10.392997 0.000000 46 H 8.400479 8.022818 4.774069 7.655284 4.295411 47 H 13.147646 11.271500 4.702735 11.667812 2.461253 48 H 10.446526 10.256024 6.322291 9.330805 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6605598385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2502 997. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000875 -0.000002936 -0.000001738 2 9 0.000000540 -0.000002434 -0.000000099 3 9 -0.000000185 0.000001297 0.000000651 4 8 -0.000000300 0.000001454 0.000000837 5 7 0.000000280 -0.000001148 0.000003140 6 7 0.000000078 -0.000000057 -0.000001720 7 7 -0.000000150 0.000000599 0.000004205 8 7 0.000000315 -0.000000830 0.000005841 9 7 -0.000000369 0.000002856 -0.000001139 10 6 -0.000000177 0.000000056 0.000000085 11 6 0.000000172 -0.000000559 -0.000001620 12 6 0.000000164 -0.000001584 0.000001527 13 6 0.000000065 0.000000390 0.000000619 14 6 -0.000000043 0.000001122 -0.000002715 15 6 0.000000296 -0.000001294 -0.000001781 16 6 0.000000078 -0.000000843 -0.000000056 17 6 -0.000000487 0.000001910 0.000000606 18 6 0.000000472 -0.000001102 -0.000001617 19 6 0.000000215 -0.000000624 0.000000367 20 6 -0.000000396 0.000002312 0.000000785 21 6 -0.000000397 -0.000002175 0.000003692 22 6 0.000000564 -0.000002929 -0.000002048 23 6 -0.000000434 0.000000935 0.000000482 24 6 0.000000084 -0.000000237 -0.000001601 25 6 -0.000000655 -0.000000449 0.000004638 26 6 0.000000255 -0.000001200 -0.000001916 27 6 -0.000000173 0.000001262 -0.000000960 28 6 0.000000388 -0.000000241 -0.000001993 29 6 -0.000000330 0.000002148 -0.000001032 30 6 -0.000000192 0.000001309 -0.000001255 31 6 -0.000000553 0.000001890 -0.000001126 32 1 0.000000378 -0.000001379 -0.000001960 33 1 0.000000205 -0.000001447 0.000001523 34 1 0.000000518 -0.000002573 0.000001073 35 1 -0.000000257 0.000001995 -0.000002421 36 1 -0.000000108 0.000001464 -0.000002678 37 1 0.000000136 0.000000659 -0.000004004 38 1 -0.000000432 0.000001502 0.000001845 39 1 -0.000000683 0.000002887 0.000000782 40 1 0.000000284 -0.000001592 0.000000020 41 1 -0.000000771 0.000003474 0.000000996 42 1 0.000000528 -0.000003152 0.000003461 43 1 0.000000841 -0.000003761 -0.000002036 44 1 -0.000000558 0.000001052 0.000006245 45 1 0.000000640 -0.000002336 -0.000002473 46 1 -0.000000389 0.000001932 -0.000000748 47 1 0.000000309 -0.000000964 -0.000002210 48 1 -0.000000640 0.000003340 -0.000000475 ------------------------------------------------------------------- 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 0.000000424 RMS 0.000000072 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= 5.18D-11 DEPred=-9.22D-12 R=-5.62D+00 Trust test=-5.62D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.05746448D-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= 1.59817047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92745 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89414 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92504 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21849 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10964 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 -0.00000 0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 -0.00000 0.00000 -0.00000 -0.00000 3.14173 A85 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14162 D1 0.00622 -0.00000 0.00000 -0.00001 -0.00001 0.00621 D2 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D3 -0.00613 0.00000 0.00000 0.00001 0.00001 -0.00612 D4 3.12661 0.00000 0.00000 0.00001 0.00001 3.12661 D5 -2.90018 0.00000 0.00000 -0.00001 -0.00001 -2.90019 D6 -0.82131 -0.00000 0.00000 -0.00001 -0.00001 -0.82132 D7 1.30077 -0.00000 0.00000 -0.00001 -0.00001 1.30076 D8 3.02896 -0.00000 0.00000 -0.00002 -0.00002 3.02893 D9 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D10 -1.01989 0.00000 0.00000 -0.00000 -0.00000 -1.01989 D11 1.05747 -0.00000 0.00000 -0.00001 -0.00001 1.05746 D12 3.12682 -0.00000 0.00000 -0.00001 -0.00001 3.12681 D13 1.96647 0.00000 0.00000 -0.00003 -0.00003 1.96644 D14 -2.23936 -0.00000 0.00000 -0.00004 -0.00004 -2.23939 D15 -0.17001 -0.00000 0.00000 -0.00004 -0.00004 -0.17004 D16 -0.01983 -0.00000 0.00000 -0.00001 -0.00001 -0.01984 D17 3.12894 0.00000 0.00000 0.00001 0.00001 3.12895 D18 -3.01906 -0.00000 0.00000 0.00002 0.00002 -3.01905 D19 0.12971 0.00000 0.00000 0.00003 0.00003 0.12974 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14033 -0.00000 0.00000 -0.00001 -0.00001 3.14032 D22 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13489 D24 -0.00407 0.00000 0.00000 0.00001 0.00001 -0.00405 D25 3.13231 -0.00000 0.00000 -0.00001 -0.00001 3.13231 D26 0.01600 0.00000 0.00000 0.00002 0.00002 0.01602 D27 -3.13318 0.00000 0.00000 0.00000 0.00000 -3.13318 D28 -0.00731 -0.00000 0.00000 -0.00002 -0.00002 -0.00733 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92888 -0.00000 0.00000 0.00000 0.00000 -0.92888 D31 1.22446 0.00000 0.00000 -0.00000 -0.00000 1.22446 D32 -3.00921 -0.00000 0.00000 -0.00000 -0.00000 -3.00921 D33 -2.99497 0.00000 0.00000 0.00000 0.00000 -2.99496 D34 -0.84162 0.00000 0.00000 0.00000 0.00000 -0.84162 D35 1.20789 0.00000 0.00000 0.00000 0.00000 1.20789 D36 1.16506 0.00000 0.00000 0.00000 0.00000 1.16506 D37 -2.96478 0.00000 0.00000 0.00000 0.00000 -2.96478 D38 -0.91527 -0.00000 0.00000 0.00000 0.00000 -0.91527 D39 1.29053 0.00000 0.00000 0.00001 0.00001 1.29054 D40 -0.78990 0.00000 0.00000 0.00001 0.00001 -0.78988 D41 -2.90117 0.00000 0.00000 0.00001 0.00001 -2.90116 D42 -2.94490 -0.00000 0.00000 0.00001 0.00001 -2.94490 D43 1.25786 -0.00000 0.00000 0.00001 0.00001 1.25787 D44 -0.85342 0.00000 0.00000 0.00001 0.00001 -0.85341 D45 -0.83210 -0.00000 0.00000 0.00001 0.00001 -0.83210 D46 -2.91253 0.00000 0.00000 0.00001 0.00001 -2.91252 D47 1.25938 0.00000 0.00000 0.00001 0.00001 1.25939 D48 -3.04268 0.00000 0.00000 0.00000 0.00000 -3.04268 D49 0.10015 0.00000 0.00000 0.00001 0.00001 0.10015 D50 1.18218 -0.00000 0.00000 0.00000 0.00000 1.18218 D51 -1.95818 -0.00000 0.00000 0.00001 0.00001 -1.95817 D52 -0.93663 0.00000 0.00000 0.00000 0.00000 -0.93663 D53 2.20619 0.00000 0.00000 0.00001 0.00001 2.20620 D54 1.10610 -0.00000 0.00000 -0.00001 -0.00001 1.10609 D55 -0.99505 -0.00000 0.00000 -0.00001 -0.00001 -0.99506 D56 -3.08737 -0.00000 0.00000 -0.00001 -0.00001 -3.08737 D57 -1.06305 0.00000 0.00000 -0.00001 -0.00001 -1.06305 D58 3.11899 0.00000 0.00000 -0.00001 -0.00001 3.11898 D59 1.02667 0.00000 0.00000 -0.00001 -0.00001 1.02667 D60 -3.12888 -0.00000 0.00000 -0.00001 -0.00001 -3.12889 D61 1.05316 -0.00000 0.00000 -0.00001 -0.00001 1.05315 D62 -1.03916 -0.00000 0.00000 -0.00001 -0.00001 -1.03917 D63 1.86192 -0.00000 0.00000 -0.00002 -0.00002 1.86190 D64 -1.28302 -0.00000 0.00000 -0.00001 -0.00001 -1.28302 D65 -2.25662 -0.00000 0.00000 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3.13406 D84 -0.00701 -0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00517 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 0.00000 0.00000 -0.00001 -0.00001 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95710 -0.00000 0.00000 -0.00007 -0.00007 -2.95717 D90 0.18456 -0.00000 0.00000 -0.00007 -0.00007 0.18449 D91 0.19264 -0.00000 0.00000 -0.00007 -0.00007 0.19257 D92 -2.94888 -0.00000 0.00000 -0.00007 -0.00007 -2.94895 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 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00069 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 0.00000 -0.00001 -0.00001 0.02107 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 -0.00000 0.00000 -0.00001 -0.00001 -3.12059 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 0.00001 0.00001 3.12438 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000288 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.414256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550557 2.613068 2 9 0 -3.555509 -0.924501 1.740368 3 9 0 -6.938728 -0.986754 -1.491350 4 8 0 -0.783476 0.306954 -1.221729 5 7 0 -2.203946 2.004663 0.784582 6 7 0 1.569245 -1.036892 0.238650 7 7 0 -1.994788 2.742650 -0.325186 8 7 0 -3.829947 3.466232 0.764816 9 7 0 8.696935 0.780154 -1.731255 10 6 0 -1.506682 -0.179435 -0.116623 11 6 0 -0.867545 -1.537785 0.291036 12 6 0 -1.387870 0.834093 1.047038 13 6 0 -2.976264 -0.397488 -0.489793 14 6 0 -0.783493 -2.491096 -0.903683 15 6 0 0.498767 -1.349438 0.899627 16 6 0 -3.934636 -0.764443 0.453125 17 6 0 -3.420272 -0.237451 -1.803048 18 6 0 2.669163 -0.932605 1.066608 19 6 0 -5.270052 -0.968567 0.152844 20 6 0 -4.752024 -0.433249 -2.158139 21 6 0 -3.306824 2.438526 1.412966 22 6 0 2.416283 -1.173651 2.389635 23 6 0 -5.651803 -0.795539 -1.168976 24 6 0 3.973955 -0.574160 0.479408 25 6 0 -2.993660 3.608017 -0.292530 26 6 0 5.158123 -0.666326 1.223107 27 6 0 4.034364 -0.132118 -0.848507 28 6 0 6.375392 -0.316858 0.660550 29 6 0 5.247184 0.218358 -1.422447 30 6 0 6.421057 0.127658 -0.666461 31 6 0 7.681726 0.489073 -1.256182 32 1 0 -1.519434 -1.969354 1.057727 33 1 0 -0.343562 1.144351 1.131965 34 1 0 -1.718976 0.407357 1.993663 35 1 0 -0.125218 -2.073239 -1.666070 36 1 0 -1.773568 -2.651007 -1.336581 37 1 0 -0.383511 -3.455318 -0.583072 38 1 0 -1.026594 1.241794 -1.341623 39 1 0 -2.695059 0.039510 -2.559110 40 1 0 -5.980301 -1.249144 0.920320 41 1 0 -5.093584 -0.310029 -3.178669 42 1 0 -3.674904 1.985445 2.323018 43 1 0 3.095587 -1.143319 3.228599 44 1 0 -3.115202 4.364802 -1.054105 45 1 0 5.135376 -1.024769 2.246409 46 1 0 3.117522 -0.064974 -1.422052 47 1 0 7.289582 -0.391379 1.238454 48 1 0 5.290864 0.562621 -2.449613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740845 4.679108 0.000000 4 O 4.531213 4.239654 6.295514 0.000000 5 N 4.975494 3.364558 6.045379 2.987512 0.000000 6 N 2.561245 5.341432 8.682224 3.077974 4.877096 7 N 5.885772 4.488915 6.301661 2.864206 1.349058 8 N 7.045044 4.506169 5.880806 4.817507 2.186425 9 N 9.345238 12.848362 15.737010 9.505879 11.254246 10 C 3.802574 2.863779 5.661163 1.407430 2.463459 11 C 2.834449 3.114776 6.351362 2.387171 3.818179 12 C 3.569787 2.876111 6.369530 2.406339 1.450895 13 C 4.990127 2.363659 4.129343 2.416668 2.826807 14 C 3.953236 4.138755 6.363593 2.816068 5.007971 15 C 1.744558 4.162279 7.820783 2.981264 4.309046 16 C 5.225258 1.351425 3.585383 3.725968 3.282241 17 C 6.219609 3.611941 3.610836 2.754451 3.633504 18 C 2.535013 6.261035 9.942718 4.323622 5.696864 19 C 6.536647 2.337056 2.342687 4.862691 4.317430 20 C 7.373749 4.107472 2.352158 4.144169 4.593008 21 C 5.820231 3.388066 5.775667 4.225222 1.341434 22 C 1.715279 6.012148 10.129818 5.047039 5.833043 23 C 7.480530 3.588225 1.340397 4.991881 4.852344 24 C 3.981055 7.642355 11.096881 5.128682 6.701486 25 C 7.009113 4.999207 6.173545 4.079870 2.086759 26 C 4.698481 8.732788 12.401804 6.498238 7.843885 27 C 4.972888 8.058307 11.025080 4.852181 6.793329 28 C 6.073750 10.007899 13.503526 7.428426 8.888750 29 C 6.290311 9.423212 12.245550 6.034650 7.973781 30 C 6.755957 10.316576 13.431538 7.228124 8.945353 31 C 8.189653 11.715500 14.696633 8.467231 10.207264 32 H 2.789404 2.388161 6.068941 3.304411 4.041778 33 H 3.266410 3.868709 7.410776 2.536658 2.078903 34 H 3.217460 2.282731 6.429205 3.350221 2.061179 35 H 4.400470 4.968935 6.901803 2.509196 5.191925 36 H 4.818620 3.952689 5.428865 3.121379 5.134181 37 H 3.891821 4.676000 7.063260 3.836997 5.915729 38 H 5.159580 4.537281 6.319982 0.973348 2.547327 39 H 6.418935 4.489454 4.494669 2.348246 3.909385 40 H 6.954117 2.580211 2.608368 5.832392 4.986637 41 H 8.326051 5.190393 2.590282 4.773606 5.423575 42 H 5.677788 2.970105 5.834032 4.872670 2.128585 43 H 2.451418 6.819075 11.090081 6.079132 6.630841 44 H 7.964963 5.998307 6.591638 4.683073 3.127526 45 H 4.424149 8.706182 12.639473 6.988153 8.073415 46 H 4.904785 7.434314 10.098645 3.923805 6.121327 47 H 6.774658 10.869781 14.500038 8.468438 9.801739 48 H 7.116455 9.900797 12.364536 6.202473 8.289250 6 7 8 9 10 6 N 0.000000 7 N 5.225435 0.000000 8 N 7.050266 2.253771 0.000000 9 N 7.614864 10.960902 13.052516 0.000000 10 C 3.212908 2.969903 4.411959 10.375049 0.000000 11 C 2.488289 4.469063 5.834422 10.046979 1.555570 12 C 3.591463 2.427743 3.601603 10.460646 1.547727 13 C 4.647700 3.294064 4.151042 11.797951 1.531820 14 C 2.992492 5.403146 6.895979 10.063024 2.546810 15 C 1.296341 4.946025 6.476620 8.869423 2.534462 16 C 5.514793 4.082705 4.243433 12.911774 2.561603 17 C 5.450038 3.618989 4.525375 12.160074 2.551318 18 C 1.380656 6.098936 7.853615 6.862625 4.405108 19 C 6.840177 4.972826 4.702749 14.201570 3.854646 20 C 6.787298 4.587853 4.959822 13.510332 3.842454 21 C 6.101934 2.198886 1.322851 12.519048 3.526170 22 C 2.315797 6.493475 7.948833 7.761809 4.760194 23 C 7.360923 5.157957 5.022091 14.445942 4.320771 24 C 2.460633 6.875645 8.792447 5.387740 5.527064 25 C 6.532797 1.321996 1.355530 12.113495 4.072694 26 C 3.739856 8.073566 9.903205 4.831537 6.815538 27 C 2.842065 6.699912 8.797632 4.832293 5.589372 28 C 4.878063 8.966168 10.884466 3.509092 7.921488 29 C 4.226361 7.747399 9.885702 3.508812 6.890437 30 C 5.071044 8.819359 10.875556 2.595989 7.952715 31 C 6.474991 9.978992 12.060950 1.158047 9.282905 32 H 3.328710 4.933699 5.913532 10.941317 2.140811 33 H 3.035566 2.721102 4.204856 9.490061 2.159683 34 H 3.997289 3.302533 3.914458 11.068206 2.200613 35 H 2.751941 5.337232 7.093656 9.272351 2.809933 36 H 4.032507 5.492120 6.787133 11.025428 2.769150 37 H 3.215162 6.409175 7.848731 10.085239 3.494352 38 H 3.798428 2.055021 4.152589 9.742276 1.936751 39 H 5.212522 3.575997 4.907023 11.446022 2.725054 40 H 7.583230 5.776679 5.184879 15.052248 4.715167 41 H 7.523276 5.202283 5.604284 13.909059 4.717950 42 H 6.401579 3.226319 2.155171 13.074871 3.916598 43 H 3.358697 7.324074 8.676474 7.724960 5.770655 44 H 7.265917 2.101911 2.150991 12.362638 4.910835 45 H 4.092497 8.464383 10.136135 5.635980 7.100383 46 H 2.469760 5.934777 8.094389 5.651522 4.806298 47 H 5.842820 9.923035 11.779195 3.488883 8.902551 48 H 4.861650 7.895976 10.097163 3.487790 7.224965 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530145 0.000000 14 C 1.530757 3.902238 3.059860 0.000000 15 C 1.507536 2.889452 3.861675 2.489879 0.000000 16 C 3.167236 3.064974 1.393638 3.840829 4.494068 17 C 3.548587 3.660853 1.395491 3.583348 4.888746 18 C 3.670975 4.425056 5.880440 4.269868 2.216360 19 C 4.441304 4.372699 2.449608 4.854232 5.829410 20 C 4.723096 4.816310 2.436798 4.643020 6.144928 21 C 4.797902 2.527943 3.431143 6.002936 5.393951 22 C 3.914108 4.506128 6.162231 4.777046 2.434727 23 C 5.056846 5.074203 2.788950 5.161951 6.512713 24 C 4.940058 5.572661 7.019694 5.312334 3.585327 25 C 5.598232 3.473854 4.010398 6.515944 6.180181 26 C 6.159291 6.718057 8.317124 6.569308 4.720263 27 C 5.225243 5.824713 7.024813 5.364658 4.127746 28 C 7.354409 7.857627 9.422487 7.643544 5.971441 29 C 6.588624 7.106436 8.299048 6.631690 5.513391 30 C 7.537521 8.025863 9.413640 7.669399 6.301426 31 C 8.921438 9.363837 10.722224 8.981402 7.721563 32 H 1.095001 2.806552 2.643469 2.158924 2.117174 33 H 2.859296 1.092727 3.455211 4.189735 2.642438 34 H 2.721663 1.089878 2.897602 4.203661 3.033417 35 H 2.160561 4.172268 3.510018 1.090488 2.737891 36 H 2.170087 4.239849 2.691073 1.092347 3.443576 37 H 2.162240 4.697343 4.010161 1.092017 2.722415 38 H 3.227527 2.449988 2.685903 3.766345 3.750255 39 H 3.735103 3.917193 2.133569 3.577498 4.908417 40 H 5.159418 5.044438 3.426073 5.645906 6.479877 41 H 5.604074 5.735671 3.423559 5.339429 6.999090 42 H 4.942001 2.860815 3.752116 6.229870 5.528744 43 H 4.948868 5.363838 7.158915 5.825763 3.494291 44 H 6.457701 4.456948 4.797621 7.243123 7.037782 45 H 6.334171 6.888149 8.583646 6.863395 4.839150 46 H 4.580895 5.215677 6.173645 4.623060 3.727991 47 H 8.291596 8.765649 10.410305 8.612322 6.866429 48 H 7.060372 7.543590 8.550328 6.972295 6.151225 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634365 6.767524 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756177 1.392117 8.106933 2.428078 0.000000 21 C 3.402125 4.185268 6.870000 4.129220 4.805048 22 C 6.652195 7.247099 1.368375 8.007812 8.521448 23 C 2.362380 2.386051 8.617139 1.386679 1.385388 24 C 7.910924 7.745810 1.475049 9.258179 9.116974 25 C 4.534297 4.153467 7.384583 5.130832 4.785830 26 C 9.125830 9.106614 2.508051 10.487309 10.473689 27 C 8.099324 7.516238 2.484395 9.395452 8.888556 28 C 10.321824 10.101023 3.778910 11.674710 11.479457 29 C 9.422818 8.687774 3.763815 10.700588 10.047387 30 C 10.454172 9.913470 4.266661 11.770939 11.286162 31 C 11.808171 11.139177 5.704587 13.109486 12.500493 32 H 2.765964 3.846648 4.315006 3.985916 4.811553 33 H 4.123122 4.470998 3.659854 5.449166 5.722599 34 H 2.942027 4.210130 4.680885 4.229885 5.209938 35 H 4.551439 3.774422 4.071504 5.567591 4.933460 36 H 3.381182 2.958797 5.335361 4.156248 3.803237 37 H 4.574385 4.589654 4.290028 5.532069 5.540545 38 H 3.962679 2.851451 4.917948 5.012591 4.165489 39 H 3.355063 1.083638 6.547191 3.873177 2.148344 40 H 2.153590 3.872209 8.656490 1.082680 3.413394 41 H 3.839216 2.167389 8.869623 3.400558 1.083203 42 H 3.335543 4.693668 7.095122 3.997542 5.204905 43 H 7.567750 8.282179 2.213694 8.914860 9.544953 44 H 5.408547 4.672763 8.125197 5.877494 5.188388 45 H 9.249257 9.498267 2.735440 10.614100 10.840231 46 H 7.330653 6.551157 2.673432 8.581852 7.912471 47 H 11.257841 11.134424 4.655183 12.619671 12.511549 48 H 9.762010 8.771662 4.633878 10.984092 10.096351 21 22 23 24 25 21 C 0.000000 22 C 6.837812 0.000000 23 C 4.756525 8.826137 0.000000 24 C 7.934579 2.536670 9.768387 0.000000 25 C 2.091530 7.702328 5.217776 8.162975 0.000000 26 C 9.018397 3.022557 11.072184 1.401369 9.328383 27 C 8.100340 3.766768 9.714147 1.400860 7.980654 28 C 10.094730 4.404358 12.174963 2.421965 10.202556 29 C 9.281151 4.948096 10.948979 2.422034 8.982094 30 C 10.212531 5.203013 12.118530 2.791751 10.044382 31 C 11.474883 6.616760 13.395552 4.229693 11.163346 32 H 4.769734 4.230484 4.838648 5.697222 5.924829 33 H 3.245731 3.817279 6.102043 4.692554 3.888683 34 H 2.642749 4.444856 5.188099 5.972085 4.134698 35 H 6.321321 4.870034 5.694098 4.863490 6.510856 36 H 5.984499 5.798458 4.302506 6.375353 6.461737 37 H 6.875123 4.677802 5.930649 5.330801 7.535781 38 H 3.770859 5.622283 5.056985 5.623107 3.250993 39 H 4.680483 7.217178 3.372256 7.354246 4.238017 40 H 4.581386 8.524507 2.163059 9.986852 5.829498 41 H 5.641825 9.388821 2.141541 9.781184 5.300053 42 H 1.081185 6.861989 4.882215 8.273785 3.152448 43 H 7.557579 1.079923 9.796757 2.941687 8.488373 44 H 3.135873 8.551675 5.751232 8.775031 1.080506 45 H 9.162957 2.726929 11.317271 2.161999 9.694852 46 H 7.455002 4.031111 8.803342 2.146695 7.218949 47 H 10.969167 5.068156 13.169605 3.406309 11.139306 48 H 9.610347 5.890346 11.100747 3.406712 9.086296 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385765 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407681 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455584 2.455183 1.437942 32 H 6.805513 6.152547 8.075691 7.531565 8.391763 33 H 5.792702 4.971708 6.892148 6.216022 7.073053 34 H 7.002930 6.439711 8.235318 7.760986 8.568233 35 H 6.183886 4.662454 7.124322 5.845809 6.978315 36 H 7.651098 6.349416 8.708750 7.584958 8.678820 37 H 6.461460 5.534594 7.555084 6.775336 7.690697 38 H 6.962003 5.267266 7.824800 6.357220 7.560731 39 H 8.745046 6.945556 9.631526 8.025161 9.310932 40 H 11.157771 10.230836 12.393538 11.562809 12.578042 41 H 11.162441 9.422353 12.094505 10.502142 11.793630 42 H 9.287845 8.600899 10.443795 9.836399 10.691903 43 H 2.916089 4.304256 4.246768 5.302430 5.276896 44 H 9.947153 8.448719 10.720511 9.341208 10.442408 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800989 0.000000 33 H 8.398684 3.329166 0.000000 34 H 9.946927 2.562137 1.782539 0.000000 35 H 8.226897 3.061650 4.269609 4.699687 0.000000 36 H 9.963390 2.502388 4.747987 4.521846 1.777480 37 H 9.003296 2.488098 4.909165 4.831488 1.774751 38 H 8.741208 4.038718 2.568009 3.507109 3.450680 39 H 10.467922 4.301062 4.513784 4.670737 3.444606 40 H 13.943082 4.520721 6.127515 4.696270 6.453723 41 H 12.943842 5.785755 6.577196 6.217367 5.484663 42 H 12.000952 4.678402 3.636466 2.534659 6.707161 43 H 6.618961 5.166569 4.632176 5.206695 5.932632 44 H 11.473263 6.864972 4.778305 5.186494 7.124807 45 H 4.587349 6.825812 5.997152 7.006925 6.639325 46 H 4.600700 5.592614 4.468174 5.939858 3.822046 47 H 2.674356 8.951058 7.786828 9.075375 8.139052 48 H 2.673183 8.067992 6.701706 8.300883 6.074178 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963823 4.801231 0.000000 39 H 3.095578 4.632688 2.389882 0.000000 40 H 4.975483 6.200923 5.988353 4.955792 0.000000 41 H 4.460490 6.230149 4.724754 2.501790 4.297664 42 H 6.205194 6.991461 4.582157 5.346207 4.212480 43 H 6.842708 5.654936 6.600611 8.272136 9.365420 44 H 7.148521 8.296884 3.768040 4.598882 6.604812 45 H 7.950847 6.661204 7.482056 9.248860 11.196746 46 H 5.533319 4.945255 4.346010 5.923674 9.468862 47 H 9.689035 8.460617 8.859054 10.691127 13.301382 48 H 7.840436 7.199052 6.449743 8.003786 11.902861 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.431202 7.513241 0.000000 44 H 5.502892 4.168881 9.341030 0.000000 45 H 11.600601 9.310655 2.267044 10.392926 0.000000 46 H 8.400477 8.022893 4.774083 7.655400 4.295411 47 H 13.147638 11.271447 4.702732 11.667759 2.461252 48 H 10.446521 10.256092 6.322307 9.330914 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6623334395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1447 732. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000489 -0.000003615 -0.000002483 2 9 0.000000373 -0.000002386 -0.000000223 3 9 -0.000000538 0.000001244 0.000000576 4 8 -0.000000424 0.000001301 0.000000328 5 7 -0.000000557 -0.000001207 0.000002957 6 7 0.000000369 -0.000000571 -0.000001221 7 7 -0.000000591 -0.000000663 0.000003184 8 7 -0.000000806 -0.000002069 0.000004141 9 7 -0.000000659 0.000002586 -0.000001063 10 6 0.000000441 -0.000000123 0.000000680 11 6 0.000000129 -0.000000199 -0.000001418 12 6 0.000000318 -0.000001035 0.000001334 13 6 -0.000000498 0.000000314 -0.000000195 14 6 -0.000000038 0.000000758 -0.000002852 15 6 0.000000324 -0.000000605 -0.000001411 16 6 0.000000403 -0.000000932 0.000000643 17 6 -0.000000363 0.000001978 0.000000762 18 6 0.000000012 -0.000001120 -0.000001835 19 6 -0.000000146 -0.000000568 -0.000000080 20 6 -0.000000708 0.000002155 0.000000721 21 6 0.000001363 -0.000001522 0.000004463 22 6 0.000000980 -0.000002439 -0.000001678 23 6 0.000000205 0.000001069 0.000000655 24 6 0.000000298 -0.000000464 -0.000001574 25 6 0.000000248 0.000001284 0.000006803 26 6 0.000000586 -0.000000979 -0.000002138 27 6 -0.000000292 0.000001429 -0.000001290 28 6 -0.000000212 -0.000000507 -0.000001697 29 6 -0.000000315 0.000002003 -0.000000620 30 6 -0.000000013 0.000001275 -0.000001587 31 6 -0.000000247 0.000002380 -0.000001253 32 1 0.000000502 -0.000001533 -0.000001885 33 1 0.000000175 -0.000001382 0.000001768 34 1 0.000000321 -0.000002652 0.000000928 35 1 -0.000000252 0.000002053 -0.000002357 36 1 -0.000000170 0.000001504 -0.000002722 37 1 0.000000074 0.000000684 -0.000004071 38 1 -0.000000435 0.000001648 0.000001965 39 1 -0.000000526 0.000002934 0.000000934 40 1 0.000000412 -0.000001615 0.000000180 41 1 -0.000000775 0.000003494 0.000001000 42 1 0.000000199 -0.000003110 0.000003443 43 1 0.000000994 -0.000003669 -0.000002155 44 1 -0.000000648 0.000000954 0.000006177 45 1 0.000000605 -0.000002460 -0.000002330 46 1 -0.000000278 0.000001972 -0.000000746 47 1 0.000000372 -0.000001011 -0.000002145 48 1 -0.000000699 0.000003418 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006803 RMS 0.000001740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000891 RMS 0.000000138 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= 0.00D+00 DEPred=-3.41D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-3.72347290D-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: 0.32572 0.67428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 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 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 -0.00000 0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 -0.00000 0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 0.00000 -0.00000 1.91103 A20 1.88194 -0.00000 -0.00000 0.00000 -0.00000 1.88193 A21 1.92745 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89919 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 -0.00000 0.00000 1.89413 A25 1.95337 -0.00000 -0.00000 0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90304 0.00000 -0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 -0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 0.00000 1.98878 A37 2.11382 -0.00000 -0.00000 0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 -0.00000 0.00000 2.12738 A43 2.06345 -0.00000 -0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 0.00000 0.00000 -0.00000 0.00000 2.00345 A46 2.07640 0.00000 0.00000 -0.00000 0.00000 2.07640 A47 2.20331 -0.00000 -0.00000 0.00000 -0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 -0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 -0.00000 -0.00000 0.00000 -0.00000 2.06687 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 0.00000 0.00000 -0.00000 0.00000 2.09167 A54 1.92504 0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.931146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550558 2.613070 2 9 0 -3.555510 -0.924500 1.740371 3 9 0 -6.938732 -0.986769 -1.491344 4 8 0 -0.783481 0.306943 -1.221737 5 7 0 -2.203948 2.004665 0.784564 6 7 0 1.569244 -1.036890 0.238652 7 7 0 -1.994792 2.742642 -0.325211 8 7 0 -3.829928 3.466257 0.764808 9 7 0 8.696934 0.780164 -1.731249 10 6 0 -1.506684 -0.179439 -0.116626 11 6 0 -0.867545 -1.537786 0.291040 12 6 0 -1.387875 0.834095 1.047028 13 6 0 -2.976267 -0.397497 -0.489793 14 6 0 -0.783493 -2.491103 -0.903674 15 6 0 0.498766 -1.349435 0.899631 16 6 0 -3.934638 -0.764447 0.453128 17 6 0 -3.420277 -0.237465 -1.803048 18 6 0 2.669162 -0.932603 1.066609 19 6 0 -5.270055 -0.968573 0.152849 20 6 0 -4.752029 -0.433266 -2.158137 21 6 0 -3.306809 2.438551 1.412960 22 6 0 2.416285 -1.173649 2.389636 23 6 0 -5.651806 -0.795552 -1.168971 24 6 0 3.973955 -0.574159 0.479409 25 6 0 -2.993648 3.608028 -0.292545 26 6 0 5.158128 -0.666370 1.223094 27 6 0 4.034358 -0.132069 -0.848490 28 6 0 6.375397 -0.316899 0.660539 29 6 0 5.247178 0.218411 -1.422427 30 6 0 6.421057 0.127665 -0.666456 31 6 0 7.681725 0.489083 -1.256176 32 1 0 -1.519434 -1.969352 1.057734 33 1 0 -0.343567 1.144352 1.131961 34 1 0 -1.718987 0.407364 1.993653 35 1 0 -0.125216 -2.073252 -1.666061 36 1 0 -1.773567 -2.651013 -1.336574 37 1 0 -0.383515 -3.455325 -0.583057 38 1 0 -1.026598 1.241784 -1.341634 39 1 0 -2.695064 0.039493 -2.559110 40 1 0 -5.980302 -1.249147 0.920328 41 1 0 -5.093590 -0.310050 -3.178668 42 1 0 -3.674888 1.985480 2.323019 43 1 0 3.095590 -1.143313 3.228599 44 1 0 -3.115188 4.364810 -1.054124 45 1 0 5.135384 -1.024854 2.246382 46 1 0 3.117512 -0.064890 -1.422025 47 1 0 7.289591 -0.391457 1.238431 48 1 0 5.290853 0.562711 -2.449581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531219 4.239656 6.295513 0.000000 5 N 4.975506 3.364565 6.045379 2.987512 0.000000 6 N 2.561245 5.341433 8.682227 3.077977 4.877095 7 N 5.885783 4.488920 6.301659 2.864203 1.349057 8 N 7.045054 4.506194 5.880843 4.817516 2.186425 9 N 9.345237 12.848363 15.737016 9.505884 11.254241 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387171 3.818180 12 C 3.569798 2.876113 6.369528 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953232 4.138756 6.363596 2.816066 5.007971 15 C 1.744558 4.162280 7.820784 2.981266 4.309048 16 C 5.225260 1.351425 3.585384 3.725968 3.282244 17 C 6.219612 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261036 9.942721 4.323627 5.696867 19 C 6.536648 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144167 4.593007 21 C 5.820241 3.388091 5.775695 4.225229 1.341433 22 C 1.715280 6.012151 10.129821 5.047046 5.833052 23 C 7.480532 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642356 11.096884 5.128688 6.701487 25 C 7.009123 4.999225 6.173570 4.079877 2.086759 26 C 4.698481 8.732794 12.401808 6.498250 7.843908 27 C 4.972887 8.058303 11.025084 4.852177 6.793302 28 C 6.073749 10.007904 13.503531 7.428437 8.888768 29 C 6.290310 9.423209 12.245555 6.034647 7.973756 30 C 6.755956 10.316577 13.431543 7.228129 8.945350 31 C 8.189651 11.715502 14.696639 8.467236 10.207259 32 H 2.789401 2.388162 6.068943 3.304411 4.041781 33 H 3.266417 3.868707 7.410777 2.536666 2.078904 34 H 3.217477 2.282725 6.429195 3.350222 2.061178 35 H 4.400464 4.968937 6.901810 2.509196 5.191926 36 H 4.818618 3.952690 5.428866 3.121373 5.134179 37 H 3.891815 4.675997 7.063259 3.836997 5.915729 38 H 5.159586 4.537284 6.319983 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348243 3.909380 40 H 6.954117 2.580209 2.608369 5.832392 4.986640 41 H 8.326053 5.190393 2.590282 4.773604 5.423573 42 H 5.677799 2.970137 5.834063 4.872679 2.128586 43 H 2.451421 6.819079 11.090085 6.079139 6.630850 44 H 7.964973 5.998324 6.591664 4.683079 3.127525 45 H 4.424148 8.706191 12.639475 6.988169 8.073456 46 H 4.904785 7.434306 10.098648 3.923789 6.121276 47 H 6.774657 10.869789 14.500043 8.468453 9.801769 48 H 7.116453 9.900791 12.364541 6.202464 8.289208 6 7 8 9 10 6 N 0.000000 7 N 5.225434 0.000000 8 N 7.050265 2.253771 0.000000 9 N 7.614864 10.960897 13.052497 0.000000 10 C 3.212909 2.969902 4.411971 10.375051 0.000000 11 C 2.488290 4.469062 5.834434 10.046981 1.555570 12 C 3.591464 2.427744 3.601604 10.460646 1.547727 13 C 4.647702 3.294063 4.151067 11.797954 1.531821 14 C 2.992494 5.403143 6.895995 10.063030 2.546810 15 C 1.296341 4.946025 6.476625 8.869424 2.534462 16 C 5.514794 4.082707 4.243462 12.911776 2.561604 17 C 5.450041 3.618984 4.525401 12.160080 2.551318 18 C 1.380655 6.098940 7.853613 6.862625 4.405110 19 C 6.840178 4.972826 4.702784 14.201573 3.854647 20 C 6.787301 4.587850 4.959854 13.510339 3.842455 21 C 6.101933 2.198886 1.322851 12.519032 3.526181 22 C 2.315797 6.493484 7.948835 7.761807 4.760199 23 C 7.360925 5.157955 5.022127 14.445947 4.320771 24 C 2.460633 6.875647 8.792440 5.387740 5.527066 25 C 6.532796 1.321996 1.355529 12.113480 4.072704 26 C 3.739852 8.073591 9.903221 4.831538 6.815546 27 C 2.842070 6.699883 8.797595 4.832293 5.589366 28 C 4.878061 8.966190 10.884475 3.509093 7.921495 29 C 4.226365 7.747371 9.885664 3.508811 6.890432 30 C 5.071045 8.819357 10.875541 2.595989 7.952717 31 C 6.474992 9.978988 12.060933 1.158047 9.282907 32 H 3.328710 4.933700 5.913547 10.941318 2.140811 33 H 3.035567 2.721107 4.204850 9.490061 2.159684 34 H 3.997294 3.302533 3.914456 11.068210 2.200611 35 H 2.751940 5.337230 7.093671 9.272355 2.809934 36 H 4.032508 5.492114 6.787152 11.025432 2.769148 37 H 3.215168 6.409173 7.848746 10.085250 3.494352 38 H 3.798428 2.055017 4.152595 9.742277 1.936751 39 H 5.212523 3.575989 4.907042 11.446028 2.725052 40 H 7.583230 5.776680 5.184914 15.052250 4.715167 41 H 7.523280 5.202278 5.604315 13.909067 4.717950 42 H 6.401580 3.226319 2.155171 13.074856 3.916612 43 H 3.358696 7.324084 8.676474 7.724954 5.770659 44 H 7.265916 2.101911 2.150991 12.362622 4.910844 45 H 4.092490 8.464427 10.136171 5.635981 7.100395 46 H 2.469770 5.934719 8.094329 5.651521 4.806285 47 H 5.842817 9.923070 11.779218 3.488884 8.902561 48 H 4.861656 7.895928 10.097105 3.487789 7.224956 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840829 4.494069 17 C 3.548588 3.660851 1.395490 3.583349 4.888747 18 C 3.670975 4.425060 5.880442 4.269867 2.216360 19 C 4.441305 4.372698 2.449608 4.854233 5.829411 20 C 4.723097 4.816308 2.436798 4.643022 6.144930 21 C 4.797913 2.527942 3.431165 6.002950 5.393955 22 C 3.914108 4.506137 6.162235 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161953 6.512714 24 C 4.940059 5.572664 7.019697 5.312335 3.585327 25 C 5.598240 3.473855 4.010416 6.515955 6.180185 26 C 6.159288 6.718076 8.317130 6.569296 4.720260 27 C 5.225249 5.824695 7.024811 5.364678 4.127749 28 C 7.354407 7.857643 9.422493 7.643535 5.971439 29 C 6.588630 7.106420 8.299048 6.631709 5.513393 30 C 7.537523 8.025863 9.413644 7.669404 6.301427 31 C 8.921441 9.363836 10.722228 8.981408 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189736 2.642438 34 H 2.721663 1.089878 2.897595 4.203660 3.033423 35 H 2.160560 4.172268 3.510022 1.090488 2.737889 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722417 38 H 3.227527 2.449988 2.685905 3.766345 3.750256 39 H 3.735103 3.917189 2.133568 3.577498 4.908417 40 H 5.159418 5.044436 3.426072 5.645906 6.479877 41 H 5.604076 5.735669 3.423559 5.339432 6.999092 42 H 4.942015 2.860816 3.752140 6.229888 5.528750 43 H 4.948869 5.363847 7.158920 5.825762 3.494292 44 H 6.457709 4.456949 4.797638 7.243134 7.037785 45 H 6.334163 6.888182 8.583654 6.863370 4.839144 46 H 4.580905 5.215640 6.173639 4.623098 3.727998 47 H 8.291592 8.765673 10.410314 8.612306 6.866426 48 H 7.060380 7.543563 8.550325 6.972324 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767527 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402153 4.185289 6.869998 4.129250 4.805073 22 C 6.652198 7.247103 1.368375 8.007814 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910925 7.745814 1.475049 9.258181 9.116978 25 C 4.534318 4.153486 7.384582 5.130856 4.785854 26 C 9.125835 9.106620 2.508050 10.487313 10.473694 27 C 8.099322 7.516240 2.484395 9.395451 8.888559 28 C 10.321829 10.101029 3.778910 11.674715 11.479463 29 C 9.422817 8.687777 3.763815 10.700589 10.047392 30 C 10.454174 9.913476 4.266661 11.770942 11.286168 31 C 11.808173 11.139183 5.704587 13.109489 12.500500 32 H 2.765964 3.846650 4.315004 3.985917 4.811555 33 H 4.123121 4.471000 3.659857 5.449165 5.722601 34 H 2.942018 4.210122 4.680894 4.229875 5.209929 35 H 4.551443 3.774428 4.071500 5.567595 4.933467 36 H 3.381182 2.958795 5.335360 4.156249 3.803236 37 H 4.574383 4.589654 4.290031 5.532067 5.540545 38 H 3.962680 2.851452 4.917951 5.012592 4.165490 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335575 4.693691 7.095121 3.997577 5.204932 43 H 7.567753 8.282183 2.213694 8.914863 9.544958 44 H 5.408566 4.672783 8.125196 5.877517 5.188412 45 H 9.249263 9.498274 2.735438 10.614104 10.840235 46 H 7.330648 6.551156 2.673433 8.581849 7.912473 47 H 11.257848 11.134432 4.655182 12.619677 12.511556 48 H 9.762006 8.771664 4.633878 10.984091 10.096355 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756553 8.826140 0.000000 24 C 7.934574 2.536669 9.768390 0.000000 25 C 2.091530 7.702332 5.217801 8.162970 0.000000 26 C 9.018411 3.022558 11.072188 1.401369 9.328402 27 C 8.100307 3.766764 9.714149 1.400860 7.980618 28 C 10.094739 4.404358 12.174967 2.421965 10.202570 29 C 9.281118 4.948092 10.948983 2.422034 8.982057 30 C 10.212519 5.203011 12.118534 2.791751 10.044371 31 C 11.474868 6.616758 13.395557 4.229693 11.163332 32 H 4.769749 4.230483 4.838650 5.697222 5.924841 33 H 3.245723 3.817284 6.102043 4.692557 3.888682 34 H 2.642746 4.444871 5.188089 5.972093 4.134697 35 H 6.321334 4.870030 5.694104 4.863488 6.510867 36 H 5.984516 5.798458 4.302507 6.375353 6.461749 37 H 6.875137 4.677802 5.930648 5.330806 7.535791 38 H 3.770863 5.622289 5.056986 5.623110 3.250998 39 H 4.680497 7.217181 3.372257 7.354249 4.238032 40 H 4.581415 8.524508 2.163060 9.986853 5.829521 41 H 5.641847 9.388825 2.141541 9.781189 5.300076 42 H 1.081185 6.861991 4.882247 8.273780 3.152447 43 H 7.557579 1.079923 9.796760 2.941684 8.488375 44 H 3.135873 8.551679 5.751256 8.775026 1.080506 45 H 9.162990 2.726932 11.317274 2.161999 9.694891 46 H 7.454948 4.031108 8.803342 2.146696 7.218887 47 H 10.969189 5.068156 13.169611 3.406309 11.139334 48 H 9.610297 5.890341 11.100750 3.406711 9.086238 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152552 8.075686 7.531570 8.391764 33 H 5.792725 4.971686 6.892167 6.216003 7.073054 34 H 7.002954 6.439700 8.235338 7.760977 8.568239 35 H 6.183870 4.662474 7.124311 5.845827 6.978318 36 H 7.651085 6.349433 8.708741 7.584974 8.678823 37 H 6.461444 5.534626 7.555073 6.775366 7.690707 38 H 6.962019 5.267251 7.824814 6.357207 7.560733 39 H 8.745052 6.945557 9.631532 8.025164 9.310938 40 H 11.157773 10.230835 12.393541 11.562808 12.578044 41 H 11.162446 9.422358 12.094512 10.502149 11.793638 42 H 9.287858 8.600869 10.443803 9.836369 10.691891 43 H 2.916091 4.304249 4.246767 5.302421 5.276891 44 H 9.947173 8.448681 10.720526 9.341169 10.442397 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398684 3.329164 0.000000 34 H 9.946932 2.562137 1.782539 0.000000 35 H 8.226900 3.061649 4.269611 4.699687 0.000000 36 H 9.963394 2.502390 4.747986 4.521842 1.777480 37 H 9.003307 2.488096 4.909167 4.831489 1.774752 38 H 8.741210 4.038719 2.568015 3.507107 3.450681 39 H 10.467928 4.301062 4.513786 4.670729 3.444611 40 H 13.943084 4.520721 6.127513 4.696260 6.453726 41 H 12.943851 5.785757 6.577198 6.217358 5.484670 42 H 12.000937 4.678421 3.636456 2.534656 6.707177 43 H 6.618955 5.166569 4.632181 5.206711 5.932628 44 H 11.473248 6.864983 4.778305 5.186492 7.124818 45 H 4.587350 6.825801 5.997190 7.006962 6.639296 46 H 4.600700 5.592624 4.468129 5.939831 3.822087 47 H 2.674357 8.951051 7.786857 9.075403 8.139034 48 H 2.673183 8.068000 6.701675 8.300863 6.074209 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963819 4.801232 0.000000 39 H 3.095574 4.632688 2.389881 0.000000 40 H 4.975485 6.200920 5.988355 4.955792 0.000000 41 H 4.460490 6.230149 4.724755 2.501792 4.297665 42 H 6.205216 6.991478 4.582162 5.346223 4.212515 43 H 6.842708 5.654935 6.600617 8.272139 9.365422 44 H 7.148531 8.296894 3.768045 4.598897 6.604835 45 H 7.950822 6.661168 7.482080 9.248865 11.196749 46 H 5.533352 4.945311 4.345975 5.923672 9.468859 47 H 9.689019 8.460595 8.859075 10.691135 13.301386 48 H 7.840463 7.199096 6.449719 8.003788 11.902859 41 42 43 44 45 41 H 0.000000 42 H 6.127865 0.000000 43 H 10.431207 7.513241 0.000000 44 H 5.502915 4.168881 9.341033 0.000000 45 H 11.600605 9.310686 2.267056 10.392967 0.000000 46 H 8.400482 8.022846 4.774074 7.655334 4.295411 47 H 13.147645 11.271466 4.702733 11.667790 2.461253 48 H 10.446528 10.256047 6.322297 9.330852 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610696041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 60. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 60. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3358 2814. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 -0.000003195 -0.000002015 2 9 0.000000484 -0.000002414 -0.000000166 3 9 -0.000000394 0.000001265 0.000000598 4 8 -0.000000354 0.000001459 0.000000688 5 7 -0.000000123 -0.000000993 0.000003113 6 7 0.000000079 -0.000000207 -0.000001619 7 7 -0.000000330 0.000000108 0.000004113 8 7 -0.000000349 -0.000001321 0.000005340 9 7 -0.000000523 0.000002717 -0.000001094 10 6 -0.000000111 -0.000000014 0.000000253 11 6 0.000000129 -0.000000400 -0.000001593 12 6 0.000000174 -0.000001341 0.000001464 13 6 -0.000000228 0.000000293 0.000000296 14 6 -0.000000041 0.000001028 -0.000002759 15 6 0.000000360 -0.000001060 -0.000001627 16 6 0.000000308 -0.000000821 0.000000001 17 6 -0.000000272 0.000001913 0.000000907 18 6 0.000000296 -0.000001147 -0.000001708 19 6 0.000000151 -0.000000612 0.000000306 20 6 -0.000000498 0.000002270 0.000000675 21 6 0.000000492 -0.000002195 0.000003964 22 6 0.000000635 -0.000002752 -0.000001786 23 6 -0.000000220 0.000000978 0.000000598 24 6 0.000000231 -0.000000308 -0.000001597 25 6 -0.000000099 0.000000223 0.000005122 26 6 0.000000397 -0.000001095 -0.000001958 27 6 -0.000000212 0.000001317 -0.000001129 28 6 0.000000155 -0.000000310 -0.000001921 29 6 -0.000000275 0.000002076 -0.000000896 30 6 -0.000000145 0.000001275 -0.000001389 31 6 -0.000000401 0.000002127 -0.000001176 32 1 0.000000442 -0.000001450 -0.000001913 33 1 0.000000177 -0.000001437 0.000001609 34 1 0.000000479 -0.000002572 0.000001008 35 1 -0.000000275 0.000001992 -0.000002379 36 1 -0.000000110 0.000001488 -0.000002686 37 1 0.000000111 0.000000653 -0.000004030 38 1 -0.000000390 0.000001495 0.000001871 39 1 -0.000000670 0.000002903 0.000000824 40 1 0.000000308 -0.000001603 0.000000067 41 1 -0.000000790 0.000003486 0.000000969 42 1 0.000000405 -0.000003096 0.000003401 43 1 0.000000894 -0.000003735 -0.000002077 44 1 -0.000000635 0.000001080 0.000006189 45 1 0.000000624 -0.000002359 -0.000002399 46 1 -0.000000360 0.000001921 -0.000000764 47 1 0.000000326 -0.000000961 -0.000002160 48 1 -0.000000668 0.000003336 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006189 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000054 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= -1.00D-11 DEPred=-6.93D-11 R= 1.44D-01 Trust test= 1.44D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-5.62034058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63732 0.36268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 -0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 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-3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000086 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.454726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550561 2.613069 2 9 0 -3.555512 -0.924505 1.740369 3 9 0 -6.938731 -0.986764 -1.491349 4 8 0 -0.783480 0.306948 -1.221733 5 7 0 -2.203950 2.004664 0.784571 6 7 0 1.569245 -1.036890 0.238651 7 7 0 -1.994790 2.742646 -0.325200 8 7 0 -3.829934 3.466251 0.764812 9 7 0 8.696935 0.780160 -1.731253 10 6 0 -1.506684 -0.179438 -0.116624 11 6 0 -0.867545 -1.537785 0.291039 12 6 0 -1.387877 0.834094 1.047033 13 6 0 -2.976267 -0.397495 -0.489793 14 6 0 -0.783492 -2.491100 -0.903677 15 6 0 0.498767 -1.349435 0.899630 16 6 0 -3.934639 -0.764449 0.453126 17 6 0 -3.420275 -0.237459 -1.803047 18 6 0 2.669163 -0.932604 1.066609 19 6 0 -5.270055 -0.968573 0.152845 20 6 0 -4.752027 -0.433258 -2.158139 21 6 0 -3.306816 2.438544 1.412963 22 6 0 2.416286 -1.173652 2.389635 23 6 0 -5.651805 -0.795548 -1.168975 24 6 0 3.973955 -0.574160 0.479408 25 6 0 -2.993649 3.608029 -0.292536 26 6 0 5.158126 -0.666348 1.223100 27 6 0 4.034361 -0.132094 -0.848500 28 6 0 6.375395 -0.316878 0.660544 29 6 0 5.247182 0.218384 -1.422438 30 6 0 6.421058 0.127662 -0.666460 31 6 0 7.681726 0.489080 -1.256180 32 1 0 -1.519433 -1.969353 1.057733 33 1 0 -0.343569 1.144351 1.131969 34 1 0 -1.718989 0.407360 1.993656 35 1 0 -0.125215 -2.073247 -1.666063 36 1 0 -1.773567 -2.651009 -1.336577 37 1 0 -0.383515 -3.455323 -0.583062 38 1 0 -1.026595 1.241789 -1.341627 39 1 0 -2.695061 0.039502 -2.559109 40 1 0 -5.980302 -1.249150 0.920322 41 1 0 -5.093587 -0.310040 -3.178669 42 1 0 -3.674898 1.985468 2.323018 43 1 0 3.095591 -1.143319 3.228598 44 1 0 -3.115188 4.364813 -1.054112 45 1 0 5.135380 -1.024812 2.246395 46 1 0 3.117518 -0.064933 -1.422040 47 1 0 7.289587 -0.391417 1.238442 48 1 0 5.290859 0.562666 -2.449598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445130 0.000000 3 F 8.740849 4.679107 0.000000 4 O 4.531217 4.239656 6.295513 0.000000 5 N 4.975506 3.364566 6.045379 2.987512 0.000000 6 N 2.561245 5.341434 8.682227 3.077976 4.877097 7 N 5.885781 4.488922 6.301662 2.864204 1.349057 8 N 7.045055 4.506192 5.880835 4.817514 2.186425 9 N 9.345237 12.848366 15.737014 9.505883 11.254246 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387171 3.818180 12 C 3.569798 2.876113 6.369528 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826808 14 C 3.953232 4.138754 6.363595 2.816067 5.007971 15 C 1.744557 4.162281 7.820785 2.981265 4.309048 16 C 5.225262 1.351425 3.585384 3.725968 3.282244 17 C 6.219612 3.611942 3.610837 2.754450 3.633501 18 C 2.535012 6.261038 9.942721 4.323626 5.696869 19 C 6.536651 2.337056 2.342688 4.862691 4.317432 20 C 7.373752 4.107473 2.352159 4.144167 4.593006 21 C 5.820243 3.388088 5.775688 4.225227 1.341433 22 C 1.715279 6.012154 10.129822 5.047045 5.833053 23 C 7.480534 3.588225 1.340398 4.991880 4.852343 24 C 3.981055 7.642359 11.096884 5.128687 6.701490 25 C 7.009123 4.999226 6.173568 4.079876 2.086759 26 C 4.698481 8.732794 12.401808 6.498246 7.843900 27 C 4.972888 8.058308 11.025083 4.852181 6.793319 28 C 6.073749 10.007904 13.503530 7.428433 8.888762 29 C 6.290311 9.423214 12.245554 6.034651 7.973772 30 C 6.755956 10.316580 13.431542 7.228128 8.945355 31 C 8.189652 11.715504 14.696638 8.467235 10.207264 32 H 2.789401 2.388162 6.068945 3.304411 4.041781 33 H 3.266416 3.868708 7.410776 2.536666 2.078904 34 H 3.217479 2.282725 6.429194 3.350222 2.061178 35 H 4.400464 4.968935 6.901809 2.509197 5.191926 36 H 4.818618 3.952688 5.428866 3.121373 5.134178 37 H 3.891815 4.675995 7.063258 3.836998 5.915730 38 H 5.159584 4.537284 6.319985 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348243 3.909379 40 H 6.954120 2.580209 2.608369 5.832392 4.986640 41 H 8.326054 5.190393 2.590282 4.773604 5.423572 42 H 5.677803 2.970131 5.834052 4.872677 2.128586 43 H 2.451420 6.819082 11.090087 6.079137 6.630852 44 H 7.964972 5.998325 6.591664 4.683079 3.127525 45 H 4.424148 8.706189 12.639475 6.988162 8.073439 46 H 4.904786 7.434314 10.098649 3.923800 6.121305 47 H 6.774657 10.869787 14.500042 8.468447 9.801757 48 H 7.116454 9.900797 12.364540 6.202471 8.289232 6 7 8 9 10 6 N 0.000000 7 N 5.225435 0.000000 8 N 7.050267 2.253771 0.000000 9 N 7.614864 10.960900 13.052505 0.000000 10 C 3.212909 2.969903 4.411969 10.375052 0.000000 11 C 2.488290 4.469063 5.834432 10.046980 1.555569 12 C 3.591466 2.427744 3.601603 10.460650 1.547727 13 C 4.647702 3.294066 4.151062 11.797954 1.531821 14 C 2.992493 5.403145 6.895991 10.063028 2.546810 15 C 1.296341 4.946025 6.476625 8.869424 2.534462 16 C 5.514794 4.082709 4.243458 12.911777 2.561604 17 C 5.450040 3.618987 4.525394 12.160077 2.551318 18 C 1.380655 6.098939 7.853616 6.862625 4.405111 19 C 6.840179 4.972829 4.702778 14.201573 3.854647 20 C 6.787301 4.587852 4.959846 13.510336 3.842455 21 C 6.101935 2.198886 1.322852 12.519040 3.526179 22 C 2.315797 6.493483 7.948838 7.761807 4.760199 23 C 7.360925 5.157958 5.022119 14.445946 4.320771 24 C 2.460633 6.875647 8.792444 5.387740 5.527067 25 C 6.532797 1.321996 1.355529 12.113484 4.072704 26 C 3.739854 8.073579 9.903213 4.831538 6.815544 27 C 2.842068 6.699899 8.797614 4.832293 5.589371 28 C 4.878062 8.966180 10.884470 3.509093 7.921493 29 C 4.226364 7.747386 9.885684 3.508811 6.890437 30 C 5.071045 8.819359 10.875548 2.595988 7.952718 31 C 6.474992 9.978990 12.060940 1.158047 9.282908 32 H 3.328710 4.933701 5.913545 10.941318 2.140812 33 H 3.035570 2.721106 4.204851 9.490067 2.159685 34 H 3.997297 3.302533 3.914456 11.068216 2.200611 35 H 2.751939 5.337232 7.093669 9.272352 2.809934 36 H 4.032507 5.492115 6.787146 11.025429 2.769147 37 H 3.215168 6.409174 7.848742 10.085248 3.494352 38 H 3.798426 2.055018 4.152593 9.742276 1.936751 39 H 5.212522 3.575991 4.907035 11.446025 2.725052 40 H 7.583231 5.776683 5.184908 15.052250 4.715167 41 H 7.523279 5.202280 5.604305 13.909064 4.717950 42 H 6.401583 3.226319 2.155170 13.074866 3.916608 43 H 3.358696 7.324083 8.676479 7.724956 5.770660 44 H 7.265917 2.101911 2.150991 12.362625 4.910844 45 H 4.092493 8.464406 10.136153 5.635981 7.100390 46 H 2.469766 5.934749 8.094360 5.651521 4.806294 47 H 5.842818 9.923053 11.779205 3.488884 8.902557 48 H 4.861654 7.895953 10.097134 3.487789 7.224962 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507537 2.889455 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393638 3.840828 4.494069 17 C 3.548589 3.660851 1.395490 3.583349 4.888747 18 C 3.670975 4.425062 5.880443 4.269867 2.216360 19 C 4.441305 4.372698 2.449608 4.854232 5.829412 20 C 4.723098 4.816307 2.436797 4.643022 6.144930 21 C 4.797911 2.527942 3.431160 6.002947 5.393955 22 C 3.914108 4.506138 6.162236 4.777045 2.434727 23 C 5.056847 5.074200 2.788950 5.161952 6.512715 24 C 4.940059 5.572667 7.019697 5.312334 3.585328 25 C 5.598239 3.473855 4.010416 6.515954 6.180185 26 C 6.159290 6.718071 8.317128 6.569302 4.720261 27 C 5.225247 5.824708 7.024814 5.364669 4.127748 28 C 7.354409 7.857639 9.422491 7.643539 5.971440 29 C 6.588628 7.106433 8.299050 6.631700 5.513393 30 C 7.537523 8.025868 9.413644 7.669402 6.301427 31 C 8.921440 9.363841 10.722228 8.981406 7.721564 32 H 1.095001 2.806553 2.643471 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189736 2.642439 34 H 2.721663 1.089878 2.897595 4.203661 3.033425 35 H 2.160560 4.172269 3.510021 1.090488 2.737889 36 H 2.170087 4.239846 2.691069 1.092347 3.443576 37 H 2.162241 4.697345 4.010158 1.092017 2.722418 38 H 3.227527 2.449987 2.685906 3.766345 3.750254 39 H 3.735103 3.917188 2.133568 3.577499 4.908417 40 H 5.159418 5.044436 3.426072 5.645905 6.479878 41 H 5.604076 5.735669 3.423559 5.339432 6.999092 42 H 4.942012 2.860816 3.752133 6.229883 5.528752 43 H 4.948869 5.363848 7.158920 5.825762 3.494292 44 H 6.457709 4.456949 4.797638 7.243133 7.037785 45 H 6.334167 6.888170 8.583651 6.863382 4.839147 46 H 4.580902 5.215664 6.173645 4.623080 3.727996 47 H 8.291594 8.765665 10.410311 8.612314 6.866427 48 H 7.060377 7.543581 8.550328 6.972310 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634368 6.767526 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402148 4.185282 6.870002 4.129243 4.805065 22 C 6.652199 7.247103 1.368375 8.007816 8.521452 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910927 7.745813 1.475049 9.258181 9.116977 25 C 4.534318 4.153485 7.384583 5.130856 4.785851 26 C 9.125834 9.106618 2.508051 10.487313 10.473692 27 C 8.099325 7.516240 2.484396 9.395453 8.888558 28 C 10.321828 10.101027 3.778910 11.674714 11.479461 29 C 9.422819 8.687777 3.763815 10.700591 10.047391 30 C 10.454175 9.913475 4.266662 11.770943 11.286166 31 C 11.808174 11.139181 5.704587 13.109489 12.500498 32 H 2.765965 3.846651 4.315005 3.985919 4.811557 33 H 4.123121 4.471000 3.659859 5.449165 5.722601 34 H 2.942018 4.210122 4.680898 4.229875 5.209929 35 H 4.551442 3.774428 4.071499 5.567594 4.933466 36 H 3.381180 2.958795 5.335360 4.156247 3.803236 37 H 4.574381 4.589654 4.290031 5.532065 5.540544 38 H 3.962681 2.851453 4.917948 5.012593 4.165491 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656492 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335567 4.693682 7.095127 3.997566 5.204922 43 H 7.567755 8.282183 2.213694 8.914865 9.544958 44 H 5.408567 4.672782 8.125196 5.877517 5.188411 45 H 9.249262 9.498271 2.735439 10.614103 10.840234 46 H 7.330653 6.551158 2.673433 8.581853 7.912473 47 H 11.257846 11.134429 4.655182 12.619676 12.511553 48 H 9.762010 8.771664 4.633878 10.984093 10.096354 21 22 23 24 25 21 C 0.000000 22 C 6.837817 0.000000 23 C 4.756546 8.826141 0.000000 24 C 7.934579 2.536670 9.768390 0.000000 25 C 2.091530 7.702332 5.217799 8.162972 0.000000 26 C 9.018406 3.022557 11.072187 1.401369 9.328391 27 C 8.100326 3.766766 9.714149 1.400860 7.980636 28 C 10.094736 4.404357 12.174966 2.421965 10.202560 29 C 9.281136 4.948094 10.948983 2.422034 8.982074 30 C 10.212526 5.203012 12.118533 2.791751 10.044375 31 C 11.474876 6.616759 13.395556 4.229693 11.163336 32 H 4.769747 4.230483 4.838652 5.697222 5.924841 33 H 3.245724 3.817285 6.102043 4.692561 3.888682 34 H 2.642746 4.444874 5.188089 5.972098 4.134697 35 H 6.321332 4.870029 5.694103 4.863487 6.510867 36 H 5.984511 5.798458 4.302506 6.375352 6.461747 37 H 6.875134 4.677803 5.930647 5.330806 7.535791 38 H 3.770862 5.622287 5.056987 5.623108 3.250998 39 H 4.680491 7.217180 3.372257 7.354247 4.238029 40 H 4.581409 8.524510 2.163060 9.986855 5.829521 41 H 5.641840 9.388825 2.141541 9.781187 5.300073 42 H 1.081185 6.861997 4.882236 8.273787 3.152447 43 H 7.557584 1.079923 9.796761 2.941685 8.488376 44 H 3.135873 8.551678 5.751256 8.775027 1.080506 45 H 9.162975 2.726930 11.317274 2.161999 9.694870 46 H 7.454978 4.031111 8.803344 2.146696 7.218918 47 H 10.969179 5.068155 13.169609 3.406309 11.139318 48 H 9.610323 5.890344 11.100750 3.406712 9.086266 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805509 6.152550 8.075688 7.531568 8.391764 33 H 5.792718 4.971704 6.892163 6.216019 7.073059 34 H 7.002951 6.439713 8.235337 7.760989 8.568244 35 H 6.183875 4.662463 7.124314 5.845817 6.978316 36 H 7.651091 6.349424 8.708745 7.584965 8.678821 37 H 6.461454 5.534613 7.555081 6.775354 7.690705 38 H 6.962011 5.267258 7.824806 6.357214 7.560732 39 H 8.745049 6.945557 9.631529 8.025163 9.310935 40 H 11.157774 10.230837 12.393541 11.562810 12.578045 41 H 11.162444 9.422356 12.094509 10.502147 11.793635 42 H 9.287855 8.600888 10.443802 9.836388 10.691900 43 H 2.916089 4.304253 4.246766 5.302425 5.276892 44 H 9.947160 8.448698 10.720515 9.341186 10.442399 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398689 3.329163 0.000000 34 H 9.946937 2.562136 1.782539 0.000000 35 H 8.226898 3.061649 4.269613 4.699688 0.000000 36 H 9.963392 2.502391 4.747986 4.521842 1.777479 37 H 9.003305 2.488096 4.909168 4.831489 1.774752 38 H 8.741209 4.038719 2.568014 3.507107 3.450682 39 H 10.467925 4.301063 4.513785 4.670729 3.444612 40 H 13.943085 4.520723 6.127512 4.696260 6.453725 41 H 12.943847 5.785759 6.577198 6.217357 5.484670 42 H 12.000947 4.678418 3.636458 2.534656 6.707174 43 H 6.618957 5.166569 4.632182 5.206714 5.932627 44 H 11.473251 6.864983 4.778305 5.186492 7.124818 45 H 4.587349 6.825805 5.997174 7.006952 6.639308 46 H 4.600699 5.592620 4.468159 5.939852 3.822066 47 H 2.674357 8.951054 7.786847 9.075397 8.139041 48 H 2.673183 8.067996 6.701698 8.300880 6.074193 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963819 4.801232 0.000000 39 H 3.095575 4.632689 2.389881 0.000000 40 H 4.975482 6.200918 5.988356 4.955792 0.000000 41 H 4.460490 6.230150 4.724756 2.501792 4.297665 42 H 6.205209 6.991474 4.582160 5.346216 4.212505 43 H 6.842708 5.654936 6.600615 8.272138 9.365425 44 H 7.148531 8.296894 3.768045 4.598895 6.604836 45 H 7.950834 6.661187 7.482067 9.248862 11.196749 46 H 5.533335 4.945286 4.345993 5.923673 9.468862 47 H 9.689026 8.460608 8.859064 10.691131 13.301386 48 H 7.840449 7.199077 6.449732 8.003788 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127854 0.000000 43 H 10.431207 7.513249 0.000000 44 H 5.502913 4.168881 9.341033 0.000000 45 H 11.600604 9.310674 2.267048 10.392944 0.000000 46 H 8.400480 8.022874 4.774079 7.655366 4.295411 47 H 13.147642 11.271460 4.702730 11.667770 2.461252 48 H 10.446525 10.256073 6.322301 9.330880 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610630364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000736 -0.000003185 -0.000001951 2 9 0.000000527 -0.000002423 -0.000000095 3 9 -0.000000239 0.000001283 0.000000642 4 8 -0.000000319 0.000001406 0.000000670 5 7 0.000000075 -0.000001277 0.000003099 6 7 0.000000122 -0.000000231 -0.000001499 7 7 -0.000000268 0.000000232 0.000003747 8 7 0.000000072 -0.000001277 0.000005284 9 7 -0.000000511 0.000002755 -0.000001089 10 6 0.000000071 0.000000035 0.000000258 11 6 0.000000229 -0.000000462 -0.000001537 12 6 0.000000225 -0.000001467 0.000001440 13 6 -0.000000002 0.000000412 0.000000422 14 6 -0.000000031 0.000001031 -0.000002741 15 6 0.000000381 -0.000001056 -0.000001724 16 6 0.000000067 -0.000000904 0.000000256 17 6 -0.000000559 0.000001935 0.000000480 18 6 0.000000335 -0.000001159 -0.000001734 19 6 0.000000035 -0.000000599 0.000000141 20 6 -0.000000521 0.000002242 0.000000807 21 6 0.000000014 -0.000001781 0.000003925 22 6 0.000000679 -0.000002708 -0.000001961 23 6 -0.000000204 0.000000987 0.000000539 24 6 0.000000162 -0.000000307 -0.000001569 25 6 -0.000000464 0.000000101 0.000005407 26 6 0.000000319 -0.000001167 -0.000002010 27 6 -0.000000223 0.000001348 -0.000001023 28 6 0.000000183 -0.000000414 -0.000001802 29 6 -0.000000475 0.000002161 -0.000000960 30 6 -0.000000217 0.000001269 -0.000001295 31 6 -0.000000199 0.000002117 -0.000001289 32 1 0.000000382 -0.000001434 -0.000001916 33 1 0.000000203 -0.000001419 0.000001584 34 1 0.000000444 -0.000002614 0.000001057 35 1 -0.000000261 0.000002008 -0.000002396 36 1 -0.000000154 0.000001473 -0.000002699 37 1 0.000000112 0.000000670 -0.000004021 38 1 -0.000000455 0.000001564 0.000001901 39 1 -0.000000621 0.000002902 0.000000823 40 1 0.000000343 -0.000001593 0.000000071 41 1 -0.000000753 0.000003473 0.000001017 42 1 0.000000441 -0.000003154 0.000003469 43 1 0.000000896 -0.000003724 -0.000002053 44 1 -0.000000578 0.000000991 0.000006238 45 1 0.000000644 -0.000002426 -0.000002454 46 1 -0.000000347 0.000001992 -0.000000734 47 1 0.000000358 -0.000001030 -0.000002204 48 1 -0.000000649 0.000003422 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001711 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 0.000000064 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= 1.36D-11 DEPred=-1.45D-11 R=-9.38D-01 Trust test=-9.38D-01 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.04899407D-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: 0.38814 0.61186 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 0.00000 0.00000 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2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 0.00000 2.26353 A6 1.95013 -0.00000 -0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 -0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 -0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00300 D80 -3.13697 -0.00000 -0.00000 0.00000 -0.00000 -3.13697 D81 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D84 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 0.00000 0.00000 0.00516 D86 -3.12664 0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95715 0.00000 0.00001 -0.00000 0.00001 -2.95714 D90 0.18451 0.00000 0.00001 -0.00000 0.00001 0.18452 D91 0.19259 0.00000 0.00001 -0.00000 0.00001 0.19260 D92 -2.94893 0.00000 0.00001 -0.00000 0.00001 -2.94892 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 -0.00219 -0.00000 0.00000 -0.00000 0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02107 0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00804 -0.00000 0.00000 0.00000 0.00000 0.00804 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12059 D105 3.13519 -0.00000 -0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 0.00000 -0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.503622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550557 2.613069 2 9 0 -3.555511 -0.924501 1.740370 3 9 0 -6.938731 -0.986768 -1.491347 4 8 0 -0.783481 0.306947 -1.221735 5 7 0 -2.203950 2.004665 0.784568 6 7 0 1.569245 -1.036890 0.238651 7 7 0 -1.994795 2.742643 -0.325206 8 7 0 -3.829934 3.466253 0.764812 9 7 0 8.696936 0.780159 -1.731251 10 6 0 -1.506684 -0.179437 -0.116625 11 6 0 -0.867545 -1.537785 0.291040 12 6 0 -1.387876 0.834095 1.047030 13 6 0 -2.976267 -0.397495 -0.489793 14 6 0 -0.783492 -2.491101 -0.903675 15 6 0 0.498767 -1.349434 0.899630 16 6 0 -3.934638 -0.764447 0.453127 17 6 0 -3.420276 -0.237462 -1.803048 18 6 0 2.669163 -0.932603 1.066609 19 6 0 -5.270054 -0.968573 0.152846 20 6 0 -4.752027 -0.433263 -2.158139 21 6 0 -3.306813 2.438547 1.412964 22 6 0 2.416285 -1.173648 2.389636 23 6 0 -5.651805 -0.795551 -1.168974 24 6 0 3.973956 -0.574159 0.479408 25 6 0 -2.993653 3.608028 -0.292540 26 6 0 5.158128 -0.666361 1.223097 27 6 0 4.034360 -0.132081 -0.848495 28 6 0 6.375397 -0.316892 0.660541 29 6 0 5.247181 0.218398 -1.422432 30 6 0 6.421058 0.127662 -0.666458 31 6 0 7.681727 0.489079 -1.256178 32 1 0 -1.519433 -1.969352 1.057733 33 1 0 -0.343568 1.144354 1.131964 34 1 0 -1.718987 0.407362 1.993655 35 1 0 -0.125215 -2.073248 -1.666062 36 1 0 -1.773567 -2.651010 -1.336575 37 1 0 -0.383514 -3.455323 -0.583060 38 1 0 -1.026597 1.241787 -1.341631 39 1 0 -2.695062 0.039497 -2.559110 40 1 0 -5.980302 -1.249148 0.920324 41 1 0 -5.093588 -0.310047 -3.178670 42 1 0 -3.674892 1.985474 2.323021 43 1 0 3.095590 -1.143312 3.228599 44 1 0 -3.115195 4.364810 -1.054118 45 1 0 5.135383 -1.024836 2.246388 46 1 0 3.117515 -0.064909 -1.422032 47 1 0 7.289590 -0.391441 1.238436 48 1 0 5.290858 0.562690 -2.449589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445129 0.000000 3 F 8.740847 4.679107 0.000000 4 O 4.531218 4.239656 6.295513 0.000000 5 N 4.975505 3.364564 6.045379 2.987512 0.000000 6 N 2.561245 5.341434 8.682227 3.077977 4.877098 7 N 5.885782 4.488918 6.301658 2.864204 1.349057 8 N 7.045053 4.506189 5.880839 4.817516 2.186425 9 N 9.345237 12.848365 15.737016 9.505885 11.254247 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387171 3.818180 12 C 3.569797 2.876113 6.369528 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416668 2.826808 14 C 3.953232 4.138756 6.363594 2.816067 5.007971 15 C 1.744558 4.162281 7.820785 2.981266 4.309048 16 C 5.225261 1.351425 3.585384 3.725968 3.282243 17 C 6.219611 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261038 9.942721 4.323627 5.696870 19 C 6.536649 2.337056 2.342688 4.862691 4.317431 20 C 7.373751 4.107473 2.352159 4.144167 4.593007 21 C 5.820240 3.388088 5.775693 4.225229 1.341433 22 C 1.715279 6.012152 10.129821 5.047045 5.833052 23 C 7.480532 3.588225 1.340398 4.991880 4.852343 24 C 3.981054 7.642358 11.096884 5.128688 6.701491 25 C 7.009123 4.999222 6.173566 4.079877 2.086759 26 C 4.698481 8.732795 12.401808 6.498249 7.843907 27 C 4.972888 8.058306 11.025084 4.852180 6.793312 28 C 6.073749 10.007905 13.503531 7.428436 8.888768 29 C 6.290310 9.423212 12.245555 6.034650 7.973767 30 C 6.755956 10.316579 13.431543 7.228130 8.945356 31 C 8.189652 11.715504 14.696639 8.467237 10.207265 32 H 2.789401 2.388163 6.068943 3.304412 4.041781 33 H 3.266416 3.868707 7.410777 2.536665 2.078904 34 H 3.217476 2.282725 6.429196 3.350222 2.061178 35 H 4.400464 4.968936 6.901808 2.509197 5.191926 36 H 4.818618 3.952689 5.428865 3.121373 5.134178 37 H 3.891816 4.675997 7.063258 3.836998 5.915729 38 H 5.159585 4.537283 6.319984 0.973348 2.547325 39 H 6.418936 4.489454 4.494670 2.348243 3.909381 40 H 6.954118 2.580209 2.608369 5.832392 4.986638 41 H 8.326053 5.190393 2.590282 4.773604 5.423573 42 H 5.677798 2.970133 5.834062 4.872679 2.128586 43 H 2.451421 6.819080 11.090085 6.079138 6.630851 44 H 7.964972 5.998320 6.591660 4.683079 3.127525 45 H 4.424148 8.706191 12.639475 6.988166 8.073450 46 H 4.904785 7.434310 10.098649 3.923795 6.121292 47 H 6.774657 10.869789 14.500043 8.468451 9.801766 48 H 7.116454 9.900795 12.364541 6.202469 8.289222 6 7 8 9 10 6 N 0.000000 7 N 5.225437 0.000000 8 N 7.050268 2.253771 0.000000 9 N 7.614864 10.960905 13.052506 0.000000 10 C 3.212909 2.969901 4.411970 10.375052 0.000000 11 C 2.488290 4.469062 5.834433 10.046981 1.555570 12 C 3.591466 2.427744 3.601604 10.460650 1.547727 13 C 4.647702 3.294062 4.151064 11.797956 1.531821 14 C 2.992493 5.403143 6.895993 10.063029 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534463 16 C 5.514794 4.082705 4.243458 12.911777 2.561604 17 C 5.450040 3.618984 4.525399 12.160080 2.551318 18 C 1.380655 6.098942 7.853616 6.862625 4.405111 19 C 6.840179 4.972824 4.702779 14.201574 3.854647 20 C 6.787301 4.587849 4.959852 13.510339 3.842455 21 C 6.101935 2.198886 1.322852 12.519039 3.526181 22 C 2.315797 6.493484 7.948836 7.761807 4.760198 23 C 7.360925 5.157953 5.022123 14.445948 4.320771 24 C 2.460633 6.875651 8.792445 5.387740 5.527067 25 C 6.532799 1.321996 1.355529 12.113489 4.072703 26 C 3.739853 8.073590 9.903220 4.831538 6.815546 27 C 2.842070 6.699894 8.797607 4.832293 5.589369 28 C 4.878061 8.966190 10.884477 3.509093 7.921495 29 C 4.226365 7.747383 9.885678 3.508811 6.890435 30 C 5.071045 8.819363 10.875549 2.595989 7.952718 31 C 6.474992 9.978995 12.060941 1.158047 9.282909 32 H 3.328710 4.933699 5.913545 10.941318 2.140811 33 H 3.035570 2.721107 4.204850 9.490066 2.159684 34 H 3.997296 3.302533 3.914456 11.068214 2.200611 35 H 2.751939 5.337231 7.093671 9.272354 2.809934 36 H 4.032508 5.492113 6.787149 11.025431 2.769147 37 H 3.215167 6.409173 7.848744 10.085248 3.494352 38 H 3.798429 2.055017 4.152595 9.742280 1.936751 39 H 5.212523 3.575990 4.907041 11.446028 2.725052 40 H 7.583231 5.776678 5.184908 15.052251 4.715167 41 H 7.523279 5.202278 5.604312 13.909066 4.717950 42 H 6.401582 3.226319 2.155170 13.074863 3.916611 43 H 3.358696 7.324084 8.676475 7.724955 5.770659 44 H 7.265919 2.101911 2.150991 12.362632 4.910843 45 H 4.092492 8.464422 10.136165 5.635981 7.100393 46 H 2.469769 5.934737 8.094347 5.651521 4.806290 47 H 5.842817 9.923068 11.779216 3.488884 8.902560 48 H 4.861655 7.895944 10.097123 3.487789 7.224960 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507537 2.889455 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393638 3.840829 4.494069 17 C 3.548588 3.660851 1.395490 3.583348 4.888747 18 C 3.670975 4.425062 5.880443 4.269867 2.216360 19 C 4.441305 4.372698 2.449608 4.854232 5.829412 20 C 4.723097 4.816308 2.436797 4.643021 6.144929 21 C 4.797912 2.527942 3.431163 6.002949 5.393955 22 C 3.914108 4.506137 6.162235 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161951 6.512714 24 C 4.940059 5.572667 7.019697 5.312334 3.585327 25 C 5.598239 3.473855 4.010414 6.515954 6.180185 26 C 6.159289 6.718075 8.317130 6.569298 4.720261 27 C 5.225248 5.824703 7.024813 5.364674 4.127749 28 C 7.354408 7.857643 9.422493 7.643536 5.971439 29 C 6.588629 7.106428 8.299050 6.631705 5.513393 30 C 7.537523 8.025867 9.413645 7.669403 6.301427 31 C 8.921441 9.363840 10.722229 8.981407 7.721564 32 H 1.095001 2.806553 2.643471 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189736 2.642439 34 H 2.721663 1.089878 2.897596 4.203660 3.033423 35 H 2.160560 4.172269 3.510021 1.090488 2.737889 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722417 38 H 3.227527 2.449988 2.685905 3.766345 3.750255 39 H 3.735102 3.917189 2.133568 3.577497 4.908417 40 H 5.159418 5.044436 3.426072 5.645906 6.479878 41 H 5.604075 5.735669 3.423559 5.339430 6.999092 42 H 4.942014 2.860816 3.752139 6.229886 5.528750 43 H 4.948869 5.363847 7.158920 5.825762 3.494292 44 H 6.457708 4.456949 4.797636 7.243133 7.037786 45 H 6.334165 6.888177 8.583653 6.863374 4.839145 46 H 4.580904 5.215653 6.173643 4.623090 3.727997 47 H 8.291593 8.765671 10.410313 8.612309 6.866427 48 H 7.060379 7.543573 8.550327 6.972318 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634367 6.767527 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402150 4.185288 6.870000 4.129247 4.805072 22 C 6.652199 7.247102 1.368375 8.007815 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910926 7.745814 1.475049 9.258181 9.116978 25 C 4.534315 4.153485 7.384585 5.130852 4.785851 26 C 9.125835 9.106619 2.508050 10.487313 10.473693 27 C 8.099324 7.516241 2.484396 9.395453 8.888559 28 C 10.321829 10.101029 3.778910 11.674715 11.479463 29 C 9.422819 8.687778 3.763815 10.700591 10.047392 30 C 10.454175 9.913476 4.266661 11.770943 11.286168 31 C 11.808175 11.139183 5.704587 13.109490 12.500500 32 H 2.765965 3.846650 4.315004 3.985918 4.811556 33 H 4.123121 4.471000 3.659859 5.449165 5.722601 34 H 2.942019 4.210123 4.680896 4.229876 5.209930 35 H 4.551442 3.774427 4.071500 5.567594 4.933465 36 H 3.381181 2.958794 5.335360 4.156248 3.803235 37 H 4.574382 4.589653 4.290030 5.532066 5.540543 38 H 3.962680 2.851452 4.917951 5.012592 4.165490 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656491 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335572 4.693690 7.095123 3.997574 5.204931 43 H 7.567754 8.282182 2.213694 8.914864 9.544957 44 H 5.408563 4.672781 8.125199 5.877512 5.188409 45 H 9.249263 9.498272 2.735439 10.614104 10.840235 46 H 7.330651 6.551157 2.673434 8.581852 7.912474 47 H 11.257848 11.134431 4.655182 12.619677 12.511555 48 H 9.762009 8.771665 4.633878 10.984093 10.096356 21 22 23 24 25 21 C 0.000000 22 C 6.837814 0.000000 23 C 4.756551 8.826140 0.000000 24 C 7.934577 2.536670 9.768390 0.000000 25 C 2.091530 7.702332 5.217798 8.162975 0.000000 26 C 9.018410 3.022557 11.072188 1.401369 9.328402 27 C 8.100318 3.766765 9.714150 1.400860 7.980631 28 C 10.094740 4.404358 12.174967 2.421965 10.202571 29 C 9.281129 4.948093 10.948983 2.422034 8.982071 30 C 10.212525 5.203011 12.118534 2.791751 10.044379 31 C 11.474875 6.616759 13.395557 4.229693 11.163341 32 H 4.769747 4.230483 4.838650 5.697222 5.924840 33 H 3.245723 3.817285 6.102043 4.692561 3.888682 34 H 2.642745 4.444871 5.188090 5.972096 4.134697 35 H 6.321334 4.870030 5.694102 4.863488 6.510867 36 H 5.984514 5.798458 4.302505 6.375353 6.461747 37 H 6.875135 4.677803 5.930647 5.330805 7.535791 38 H 3.770864 5.622288 5.056986 5.623111 3.250999 39 H 4.680497 7.217180 3.372257 7.354248 4.238031 40 H 4.581411 8.524509 2.163060 9.986854 5.829517 41 H 5.641847 9.388825 2.141541 9.781188 5.300074 42 H 1.081185 6.861992 4.882245 8.273784 3.152447 43 H 7.557580 1.079923 9.796760 2.941685 8.488376 44 H 3.135873 8.551680 5.751252 8.775031 1.080506 45 H 9.162984 2.726931 11.317274 2.161999 9.694885 46 H 7.454964 4.031109 8.803344 2.146696 7.218905 47 H 10.969186 5.068156 13.169610 3.406309 11.139332 48 H 9.610312 5.890342 11.100750 3.406712 9.086257 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805508 6.152551 8.075687 7.531569 8.391764 33 H 5.792724 4.971696 6.892167 6.216013 7.073059 34 H 7.002953 6.439707 8.235338 7.760983 8.568242 35 H 6.183873 4.662469 7.124312 5.845822 6.978317 36 H 7.651087 6.349429 8.708742 7.584970 8.678822 37 H 6.461447 5.534619 7.555076 6.775360 7.690705 38 H 6.962017 5.267256 7.824813 6.357213 7.560735 39 H 8.745050 6.945557 9.631531 8.025165 9.310937 40 H 11.157774 10.230837 12.393542 11.562810 12.578045 41 H 11.162445 9.422358 12.094511 10.502149 11.793637 42 H 9.287857 8.600879 10.443803 9.836380 10.691897 43 H 2.916090 4.304251 4.246766 5.302423 5.276891 44 H 9.947173 8.448695 10.720527 9.341184 10.442405 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398689 3.329164 0.000000 34 H 9.946935 2.562136 1.782539 0.000000 35 H 8.226899 3.061649 4.269612 4.699688 0.000000 36 H 9.963393 2.502390 4.747986 4.521842 1.777480 37 H 9.003305 2.488096 4.909168 4.831488 1.774751 38 H 8.741212 4.038719 2.568014 3.507107 3.450682 39 H 10.467927 4.301062 4.513786 4.670730 3.444610 40 H 13.943085 4.520722 6.127512 4.696261 6.453725 41 H 12.943850 5.785757 6.577198 6.217358 5.484668 42 H 12.000944 4.678419 3.636457 2.534656 6.707176 43 H 6.618956 5.166569 4.632182 5.206711 5.932628 44 H 11.473257 6.864982 4.778305 5.186492 7.124818 45 H 4.587350 6.825802 5.997185 7.006957 6.639301 46 H 4.600700 5.592623 4.468144 5.939841 3.822078 47 H 2.674357 8.951052 7.786855 9.075401 8.139037 48 H 2.673183 8.067998 6.701687 8.300871 6.074202 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963819 4.801232 0.000000 39 H 3.095573 4.632687 2.389881 0.000000 40 H 4.975483 6.200919 5.988354 4.955792 0.000000 41 H 4.460489 6.230148 4.724755 2.501792 4.297665 42 H 6.205213 6.991476 4.582162 5.346223 4.212512 43 H 6.842709 5.654936 6.600616 8.272138 9.365423 44 H 7.148530 8.296893 3.768046 4.598896 6.604830 45 H 7.950827 6.661176 7.482076 9.248864 11.196749 46 H 5.533345 4.945300 4.345986 5.923673 9.468861 47 H 9.689022 8.460599 8.859072 10.691134 13.301386 48 H 7.840457 7.199087 6.449727 8.003789 11.902861 41 42 43 44 45 41 H 0.000000 42 H 6.127864 0.000000 43 H 10.431206 7.513242 0.000000 44 H 5.502912 4.168881 9.341034 0.000000 45 H 11.600604 9.310681 2.267052 10.392961 0.000000 46 H 8.400481 8.022860 4.774076 7.655354 4.295411 47 H 13.147644 11.271464 4.702732 11.667788 2.461253 48 H 10.446527 10.256061 6.322299 9.330872 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610620413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2222. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2222. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2294 1052. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 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 0.000000727 -0.000003163 -0.000002001 2 9 0.000000504 -0.000002427 -0.000000130 3 9 -0.000000269 0.000001287 0.000000637 4 8 -0.000000321 0.000001373 0.000000644 5 7 0.000000098 -0.000001204 0.000003105 6 7 0.000000154 -0.000000201 -0.000001491 7 7 -0.000000300 0.000000253 0.000003930 8 7 -0.000000036 -0.000001249 0.000005206 9 7 -0.000000473 0.000002751 -0.000001120 10 6 0.000000042 0.000000018 0.000000296 11 6 0.000000226 -0.000000460 -0.000001518 12 6 0.000000190 -0.000001394 0.000001462 13 6 -0.000000044 0.000000366 0.000000352 14 6 -0.000000035 0.000001014 -0.000002741 15 6 0.000000311 -0.000001079 -0.000001680 16 6 0.000000114 -0.000000900 0.000000245 17 6 -0.000000501 0.000001937 0.000000564 18 6 0.000000338 -0.000001097 -0.000001707 19 6 0.000000078 -0.000000609 0.000000194 20 6 -0.000000530 0.000002252 0.000000796 21 6 0.000000109 -0.000001952 0.000003881 22 6 0.000000712 -0.000002767 -0.000001987 23 6 -0.000000210 0.000000984 0.000000512 24 6 0.000000118 -0.000000316 -0.000001582 25 6 -0.000000390 0.000000139 0.000005363 26 6 0.000000376 -0.000001098 -0.000001995 27 6 -0.000000195 0.000001297 -0.000001068 28 6 0.000000175 -0.000000321 -0.000001860 29 6 -0.000000367 0.000002079 -0.000000927 30 6 -0.000000165 0.000001276 -0.000001342 31 6 -0.000000393 0.000002090 -0.000001182 32 1 0.000000403 -0.000001429 -0.000001930 33 1 0.000000200 -0.000001441 0.000001593 34 1 0.000000454 -0.000002599 0.000001038 35 1 -0.000000252 0.000002013 -0.000002406 36 1 -0.000000152 0.000001476 -0.000002704 37 1 0.000000110 0.000000667 -0.000004023 38 1 -0.000000443 0.000001567 0.000001892 39 1 -0.000000627 0.000002913 0.000000830 40 1 0.000000331 -0.000001600 0.000000071 41 1 -0.000000761 0.000003484 0.000001011 42 1 0.000000414 -0.000003160 0.000003473 43 1 0.000000900 -0.000003739 -0.000002057 44 1 -0.000000579 0.000001016 0.000006239 45 1 0.000000629 -0.000002359 -0.000002415 46 1 -0.000000341 0.000001927 -0.000000754 47 1 0.000000325 -0.000000960 -0.000002184 48 1 -0.000000652 0.000003347 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000040 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= -3.64D-12 DEPred=-1.50D-11 R= 2.42D-01 Trust test= 2.42D-01 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.83459274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65888 0.34112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 -0.00000 3.29674 R2 3.24141 0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 -0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 -0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 -0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 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0.00000 1.92503 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 -0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 0.00000 -0.00000 -0.00000 -0.00000 2.10963 A59 2.25226 -0.00000 0.00000 -0.00000 0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 -0.00000 0.00000 0.00000 2.13463 A63 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 0.00000 -0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 0.00000 2.09990 A71 2.07696 0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 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-3.13882 D115 3.13973 0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 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 0.000004 0.000004 NO Predicted change in Energy=-4.181188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550560 2.613068 2 9 0 -3.555511 -0.924506 1.740369 3 9 0 -6.938732 -0.986765 -1.491346 4 8 0 -0.783481 0.306945 -1.221735 5 7 0 -2.203948 2.004664 0.784568 6 7 0 1.569245 -1.036891 0.238651 7 7 0 -1.994791 2.742643 -0.325205 8 7 0 -3.829928 3.466256 0.764812 9 7 0 8.696934 0.780163 -1.731251 10 6 0 -1.506684 -0.179439 -0.116625 11 6 0 -0.867545 -1.537787 0.291039 12 6 0 -1.387876 0.834093 1.047030 13 6 0 -2.976267 -0.397496 -0.489793 14 6 0 -0.783493 -2.491102 -0.903677 15 6 0 0.498766 -1.349436 0.899629 16 6 0 -3.934638 -0.764449 0.453127 17 6 0 -3.420277 -0.237461 -1.803048 18 6 0 2.669162 -0.932604 1.066609 19 6 0 -5.270055 -0.968574 0.152847 20 6 0 -4.752029 -0.433260 -2.158138 21 6 0 -3.306811 2.438548 1.412964 22 6 0 2.416285 -1.173650 2.389636 23 6 0 -5.651806 -0.795549 -1.168973 24 6 0 3.973955 -0.574159 0.479408 25 6 0 -2.993646 3.608030 -0.292539 26 6 0 5.158126 -0.666354 1.223099 27 6 0 4.034360 -0.132087 -0.848497 28 6 0 6.375395 -0.316883 0.660543 29 6 0 5.247180 0.218393 -1.422434 30 6 0 6.421057 0.127664 -0.666458 31 6 0 7.681725 0.489082 -1.256178 32 1 0 -1.519433 -1.969354 1.057732 33 1 0 -0.343568 1.144350 1.131965 34 1 0 -1.718989 0.407360 1.993654 35 1 0 -0.125215 -2.073249 -1.666063 36 1 0 -1.773567 -2.651011 -1.336577 37 1 0 -0.383516 -3.455324 -0.583061 38 1 0 -1.026596 1.241786 -1.341630 39 1 0 -2.695063 0.039500 -2.559109 40 1 0 -5.980302 -1.249150 0.920325 41 1 0 -5.093590 -0.310042 -3.178668 42 1 0 -3.674891 1.985475 2.323020 43 1 0 3.095590 -1.143315 3.228599 44 1 0 -3.115186 4.364813 -1.054116 45 1 0 5.135380 -1.024823 2.246392 46 1 0 3.117516 -0.064921 -1.422036 47 1 0 7.289587 -0.391427 1.238440 48 1 0 5.290857 0.562680 -2.449593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740847 4.679107 0.000000 4 O 4.531218 4.239656 6.295513 0.000000 5 N 4.975505 3.364567 6.045379 2.987511 0.000000 6 N 2.561245 5.341433 8.682227 3.077977 4.877096 7 N 5.885781 4.488923 6.301661 2.864203 1.349057 8 N 7.045053 4.506196 5.880842 4.817516 2.186425 9 N 9.345237 12.848364 15.737015 9.505883 11.254243 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351364 2.387171 3.818180 12 C 3.569797 2.876114 6.369528 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953232 4.138754 6.363596 2.816067 5.007971 15 C 1.744557 4.162280 7.820785 2.981266 4.309048 16 C 5.225260 1.351425 3.585384 3.725969 3.282245 17 C 6.219612 3.611942 3.610837 2.754450 3.633501 18 C 2.535012 6.261036 9.942721 4.323627 5.696867 19 C 6.536649 2.337056 2.342687 4.862691 4.317433 20 C 7.373751 4.107473 2.352159 4.144167 4.593006 21 C 5.820241 3.388093 5.775694 4.225229 1.341433 22 C 1.715280 6.012151 10.129821 5.047045 5.833050 23 C 7.480532 3.588225 1.340398 4.991880 4.852344 24 C 3.981055 7.642357 11.096884 5.128687 6.701487 25 C 7.009122 4.999228 6.173571 4.079877 2.086759 26 C 4.698481 8.732793 12.401808 6.498247 7.843901 27 C 4.972888 8.058306 11.025084 4.852180 6.793312 28 C 6.073749 10.007903 13.503531 7.428434 8.888762 29 C 6.290311 9.423212 12.245555 6.034650 7.973766 30 C 6.755956 10.316578 13.431543 7.228129 8.945352 31 C 8.189652 11.715503 14.696639 8.467236 10.207260 32 H 2.789401 2.388161 6.068944 3.304412 4.041782 33 H 3.266415 3.868708 7.410776 2.536666 2.078904 34 H 3.217477 2.282725 6.429194 3.350222 2.061178 35 H 4.400464 4.968936 6.901810 2.509197 5.191926 36 H 4.818618 3.952688 5.428867 3.121372 5.134179 37 H 3.891816 4.675995 7.063259 3.836998 5.915730 38 H 5.159584 4.537284 6.319984 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348243 3.909378 40 H 6.954118 2.580209 2.608369 5.832392 4.986640 41 H 8.326054 5.190393 2.590282 4.773604 5.423572 42 H 5.677800 2.970138 5.834060 4.872679 2.128586 43 H 2.451421 6.819079 11.090085 6.079138 6.630849 44 H 7.964971 5.998327 6.591666 4.683079 3.127525 45 H 4.424148 8.706188 12.639475 6.988164 8.073442 46 H 4.904786 7.434311 10.098649 3.923797 6.121295 47 H 6.774657 10.869786 14.500042 8.468448 9.801758 48 H 7.116454 9.900795 12.364541 6.202469 8.289223 6 7 8 9 10 6 N 0.000000 7 N 5.225434 0.000000 8 N 7.050266 2.253771 0.000000 9 N 7.614864 10.960898 13.052499 0.000000 10 C 3.212909 2.969902 4.411971 10.375051 0.000000 11 C 2.488290 4.469062 5.834434 10.046980 1.555570 12 C 3.591465 2.427744 3.601604 10.460648 1.547727 13 C 4.647702 3.294064 4.151067 11.797955 1.531821 14 C 2.992493 5.403144 6.895995 10.063029 2.546810 15 C 1.296341 4.946025 6.476625 8.869424 2.534462 16 C 5.514794 4.082709 4.243463 12.911776 2.561604 17 C 5.450041 3.618985 4.525399 12.160079 2.551318 18 C 1.380655 6.098938 7.853613 6.862625 4.405110 19 C 6.840179 4.972828 4.702785 14.201573 3.854647 20 C 6.787302 4.587850 4.959852 13.510338 3.842455 21 C 6.101934 2.198886 1.322852 12.519034 3.526181 22 C 2.315797 6.493482 7.948834 7.761807 4.760198 23 C 7.360926 5.157956 5.022126 14.445947 4.320771 24 C 2.460633 6.875646 8.792440 5.387740 5.527066 25 C 6.532796 1.321996 1.355529 12.113480 4.072705 26 C 3.739853 8.073581 9.903212 4.831538 6.815544 27 C 2.842069 6.699893 8.797606 4.832293 5.589369 28 C 4.878061 8.966181 10.884468 3.509093 7.921493 29 C 4.226364 7.747380 9.885675 3.508811 6.890435 30 C 5.071045 8.819357 10.875543 2.595989 7.952717 31 C 6.474992 9.978988 12.060934 1.158047 9.282907 32 H 3.328710 4.933700 5.913548 10.941318 2.140811 33 H 3.035568 2.721107 4.204850 9.490064 2.159684 34 H 3.997296 3.302533 3.914456 11.068213 2.200610 35 H 2.751939 5.337231 7.093671 9.272353 2.809934 36 H 4.032508 5.492114 6.787151 11.025431 2.769147 37 H 3.215168 6.409173 7.848745 10.085250 3.494352 38 H 3.798427 2.055016 4.152594 9.742277 1.936751 39 H 5.212524 3.575989 4.907039 11.446027 2.725052 40 H 7.583230 5.776682 5.184915 15.052250 4.715167 41 H 7.523280 5.202278 5.604312 13.909066 4.717950 42 H 6.401582 3.226319 2.155171 13.074859 3.916611 43 H 3.358696 7.324081 8.676473 7.724955 5.770659 44 H 7.265916 2.101911 2.150991 12.362621 4.910844 45 H 4.092492 8.464411 10.136155 5.635981 7.100391 46 H 2.469767 5.934739 8.094350 5.651521 4.806291 47 H 5.842818 9.923057 11.779205 3.488884 8.902558 48 H 4.861654 7.895944 10.097123 3.487789 7.224960 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840829 4.494069 17 C 3.548589 3.660851 1.395490 3.583350 4.888748 18 C 3.670975 4.425061 5.880442 4.269868 2.216360 19 C 4.441305 4.372698 2.449608 4.854232 5.829411 20 C 4.723098 4.816307 2.436798 4.643023 6.144930 21 C 4.797913 2.527942 3.431164 6.002950 5.393955 22 C 3.914108 4.506136 6.162235 4.777045 2.434727 23 C 5.056847 5.074200 2.788950 5.161953 6.512715 24 C 4.940059 5.572665 7.019697 5.312335 3.585327 25 C 5.598240 3.473855 4.010417 6.515956 6.180185 26 C 6.159289 6.718071 8.317129 6.569301 4.720261 27 C 5.225247 5.824703 7.024813 5.364672 4.127748 28 C 7.354408 7.857639 9.422492 7.643539 5.971439 29 C 6.588629 7.106428 8.299050 6.631703 5.513393 30 C 7.537523 8.025865 9.413644 7.669403 6.301427 31 C 8.921441 9.363838 10.722228 8.981407 7.721564 32 H 1.095001 2.806553 2.643471 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189736 2.642438 34 H 2.721663 1.089878 2.897594 4.203660 3.033424 35 H 2.160560 4.172269 3.510022 1.090488 2.737889 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449987 2.685905 3.766345 3.750255 39 H 3.735104 3.917188 2.133568 3.577500 4.908418 40 H 5.159418 5.044436 3.426072 5.645906 6.479877 41 H 5.604077 5.735668 3.423559 5.339433 6.999093 42 H 4.942015 2.860816 3.752139 6.229887 5.528751 43 H 4.948869 5.363846 7.158919 5.825762 3.494292 44 H 6.457709 4.456949 4.797640 7.243134 7.037785 45 H 6.334166 6.888172 8.583652 6.863379 4.839146 46 H 4.580903 5.215656 6.173643 4.623086 3.727996 47 H 8.291593 8.765666 10.410312 8.612312 6.866427 48 H 7.060378 7.543574 8.550327 6.972314 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767527 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402153 4.185287 6.869999 4.129250 4.805071 22 C 6.652198 7.247103 1.368375 8.007815 8.521451 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910926 7.745814 1.475049 9.258181 9.116978 25 C 4.534320 4.153486 7.384581 5.130858 4.785854 26 C 9.125834 9.106619 2.508050 10.487313 10.473693 27 C 8.099324 7.516241 2.484396 9.395453 8.888559 28 C 10.321827 10.101028 3.778910 11.674714 11.479462 29 C 9.422818 8.687778 3.763815 10.700590 10.047392 30 C 10.454174 9.913476 4.266661 11.770943 11.286168 31 C 11.808174 11.139182 5.704587 13.109489 12.500499 32 H 2.765964 3.846651 4.315005 3.985918 4.811556 33 H 4.123121 4.471000 3.659857 5.449165 5.722601 34 H 2.942017 4.210121 4.680896 4.229874 5.209928 35 H 4.551442 3.774429 4.071500 5.567595 4.933468 36 H 3.381181 2.958796 5.335361 4.156249 3.803237 37 H 4.574382 4.589655 4.290032 5.532066 5.540545 38 H 3.962681 2.851453 4.917949 5.012593 4.165490 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656491 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335574 4.693688 7.095123 3.997575 5.204929 43 H 7.567753 8.282183 2.213694 8.914863 9.544958 44 H 5.408569 4.672783 8.125194 5.877520 5.188413 45 H 9.249261 9.498272 2.735439 10.614103 10.840235 46 H 7.330652 6.551158 2.673433 8.581852 7.912474 47 H 11.257846 11.134431 4.655182 12.619676 12.511555 48 H 9.762009 8.771665 4.633878 10.984093 10.096356 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756552 8.826140 0.000000 24 C 7.934574 2.536670 9.768390 0.000000 25 C 2.091530 7.702329 5.217802 8.162969 0.000000 26 C 9.018404 3.022557 11.072187 1.401369 9.328392 27 C 8.100318 3.766766 9.714150 1.400860 7.980629 28 C 10.094733 4.404357 12.174967 2.421965 10.202560 29 C 9.281128 4.948094 10.948983 2.422034 8.982067 30 C 10.212521 5.203011 12.118534 2.791751 10.044371 31 C 11.474870 6.616759 13.395557 4.229693 11.163332 32 H 4.769749 4.230483 4.838651 5.697222 5.924842 33 H 3.245723 3.817283 6.102043 4.692558 3.888682 34 H 2.642746 4.444871 5.188088 5.972095 4.134697 35 H 6.321334 4.870030 5.694104 4.863488 6.510868 36 H 5.984515 5.798458 4.302507 6.375353 6.461749 37 H 6.875137 4.677803 5.930648 5.330807 7.535792 38 H 3.770862 5.622287 5.056986 5.623109 3.250998 39 H 4.680495 7.217180 3.372257 7.354248 4.238030 40 H 4.581415 8.524508 2.163060 9.986853 5.829524 41 H 5.641845 9.388825 2.141541 9.781188 5.300075 42 H 1.081185 6.861992 4.882244 8.273782 3.152447 43 H 7.557579 1.079923 9.796760 2.941685 8.488373 44 H 3.135873 8.551676 5.751258 8.775024 1.080506 45 H 9.162976 2.726930 11.317274 2.161999 9.694873 46 H 7.454968 4.031110 8.803344 2.146696 7.218908 47 H 10.969178 5.068155 13.169610 3.406309 11.139320 48 H 9.610313 5.890343 11.100750 3.406712 9.086256 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805509 6.152551 8.075688 7.531568 8.391764 33 H 5.792718 4.971697 6.892162 6.216013 7.073056 34 H 7.002951 6.439708 8.235336 7.760984 8.568242 35 H 6.183874 4.662466 7.124314 5.845820 6.978317 36 H 7.651090 6.349427 8.708744 7.584968 8.678823 37 H 6.461452 5.534617 7.555080 6.775358 7.690707 38 H 6.962013 5.267256 7.824808 6.357212 7.560732 39 H 8.745050 6.945558 9.631531 8.025165 9.310937 40 H 11.157773 10.230836 12.393541 11.562809 12.578044 41 H 11.162445 9.422358 12.094511 10.502149 11.793637 42 H 9.287852 8.600880 10.443798 9.836380 10.691894 43 H 2.916089 4.304251 4.246766 5.302424 5.276892 44 H 9.947162 8.448691 10.720515 9.341179 10.442396 45 H 1.084503 3.404051 2.133948 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398686 3.329163 0.000000 34 H 9.946934 2.562136 1.782539 0.000000 35 H 8.226899 3.061649 4.269612 4.699688 0.000000 36 H 9.963393 2.502390 4.747986 4.521842 1.777480 37 H 9.003307 2.488096 4.909167 4.831489 1.774752 38 H 8.741209 4.038719 2.568014 3.507107 3.450682 39 H 10.467927 4.301063 4.513786 4.670728 3.444613 40 H 13.943084 4.520722 6.127512 4.696260 6.453726 41 H 12.943850 5.785758 6.577198 6.217356 5.484671 42 H 12.000941 4.678421 3.636457 2.534656 6.707177 43 H 6.618956 5.166569 4.632179 5.206711 5.932628 44 H 11.473247 6.864984 4.778305 5.186492 7.124819 45 H 4.587350 6.825804 5.997177 7.006954 6.639305 46 H 4.600700 5.592621 4.468149 5.939845 3.822072 47 H 2.674358 8.951053 7.786848 9.075398 8.139039 48 H 2.673183 8.067997 6.701690 8.300874 6.074198 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963819 4.801232 0.000000 39 H 3.095575 4.632690 2.389881 0.000000 40 H 4.975483 6.200919 5.988355 4.955792 0.000000 41 H 4.460491 6.230150 4.724755 2.501792 4.297665 42 H 6.205214 6.991478 4.582161 5.346220 4.212514 43 H 6.842709 5.654937 6.600615 8.272139 9.365422 44 H 7.148532 8.296895 3.768045 4.598896 6.604838 45 H 7.950831 6.661183 7.482071 9.248864 11.196748 46 H 5.533341 4.945294 4.345988 5.923674 9.468861 47 H 9.689025 8.460605 8.859067 10.691133 13.301385 48 H 7.840453 7.199084 6.449728 8.003789 11.902861 41 42 43 44 45 41 H 0.000000 42 H 6.127861 0.000000 43 H 10.431207 7.513242 0.000000 44 H 5.502915 4.168881 9.341030 0.000000 45 H 11.600604 9.310674 2.267050 10.392948 0.000000 46 H 8.400482 8.022864 4.774077 7.655356 4.295411 47 H 13.147644 11.271457 4.702731 11.667773 2.461252 48 H 10.446528 10.256063 6.322300 9.330870 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610186608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2817 2553. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3569. Iteration 1 A^-1*A deviation from orthogonality is 4.43D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000761 -0.000003162 -0.000002003 2 9 0.000000494 -0.000002397 -0.000000161 3 9 -0.000000312 0.000001264 0.000000622 4 8 -0.000000338 0.000001419 0.000000676 5 7 0.000000065 -0.000001109 0.000003073 6 7 0.000000091 -0.000000222 -0.000001557 7 7 -0.000000340 0.000000188 0.000004009 8 7 -0.000000134 -0.000001241 0.000005252 9 7 -0.000000463 0.000002741 -0.000001116 10 6 -0.000000035 0.000000014 0.000000299 11 6 0.000000213 -0.000000447 -0.000001546 12 6 0.000000182 -0.000001382 0.000001483 13 6 -0.000000095 0.000000347 0.000000334 14 6 -0.000000041 0.000001031 -0.000002742 15 6 0.000000330 -0.000001056 -0.000001665 16 6 0.000000189 -0.000000879 0.000000164 17 6 -0.000000414 0.000001918 0.000000694 18 6 0.000000313 -0.000001145 -0.000001709 19 6 0.000000112 -0.000000602 0.000000237 20 6 -0.000000513 0.000002246 0.000000758 21 6 0.000000254 -0.000002034 0.000003947 22 6 0.000000683 -0.000002749 -0.000001892 23 6 -0.000000227 0.000000994 0.000000536 24 6 0.000000157 -0.000000310 -0.000001579 25 6 -0.000000303 0.000000106 0.000005256 26 6 0.000000418 -0.000001145 -0.000001986 27 6 -0.000000185 0.000001368 -0.000001103 28 6 0.000000202 -0.000000337 -0.000002006 29 6 -0.000000261 0.000002133 -0.000000868 30 6 -0.000000107 0.000001288 -0.000001364 31 6 -0.000000557 0.000002055 -0.000001117 32 1 0.000000415 -0.000001432 -0.000001932 33 1 0.000000179 -0.000001427 0.000001594 34 1 0.000000469 -0.000002583 0.000001021 35 1 -0.000000263 0.000002003 -0.000002401 36 1 -0.000000138 0.000001480 -0.000002696 37 1 0.000000113 0.000000659 -0.000004028 38 1 -0.000000423 0.000001540 0.000001867 39 1 -0.000000644 0.000002897 0.000000828 40 1 0.000000318 -0.000001597 0.000000071 41 1 -0.000000768 0.000003475 0.000000991 42 1 0.000000420 -0.000003142 0.000003460 43 1 0.000000894 -0.000003737 -0.000002055 44 1 -0.000000610 0.000001034 0.000006206 45 1 0.000000628 -0.000002409 -0.000002419 46 1 -0.000000369 0.000001973 -0.000000744 47 1 0.000000313 -0.000001015 -0.000002191 48 1 -0.000000674 0.000003385 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000046 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= 1.55D-11 DEPred=-4.18D-12 R=-3.70D+00 Trust test=-3.70D+00 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-4.49366323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52447 0.47553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 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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=-3.357433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550554 2.613070 2 9 0 -3.555513 -0.924502 1.740369 3 9 0 -6.938729 -0.986771 -1.491351 4 8 0 -0.783481 0.306950 -1.221732 5 7 0 -2.203953 2.004665 0.784570 6 7 0 1.569246 -1.036888 0.238652 7 7 0 -1.994797 2.742645 -0.325203 8 7 0 -3.829939 3.466252 0.764814 9 7 0 8.696938 0.780152 -1.731254 10 6 0 -1.506684 -0.179436 -0.116623 11 6 0 -0.867544 -1.537783 0.291040 12 6 0 -1.387878 0.834097 1.047033 13 6 0 -2.976266 -0.397494 -0.489793 14 6 0 -0.783492 -2.491098 -0.903675 15 6 0 0.498768 -1.349432 0.899631 16 6 0 -3.934639 -0.764448 0.453126 17 6 0 -3.420274 -0.237462 -1.803049 18 6 0 2.669164 -0.932602 1.066609 19 6 0 -5.270054 -0.968575 0.152844 20 6 0 -4.752025 -0.433264 -2.158140 21 6 0 -3.306817 2.438546 1.412965 22 6 0 2.416286 -1.173647 2.389636 23 6 0 -5.651804 -0.795552 -1.168976 24 6 0 3.973956 -0.574159 0.479408 25 6 0 -2.993656 3.608028 -0.292537 26 6 0 5.158128 -0.666359 1.223097 27 6 0 4.034362 -0.132084 -0.848497 28 6 0 6.375398 -0.316891 0.660540 29 6 0 5.247183 0.218393 -1.422434 30 6 0 6.421060 0.127659 -0.666460 31 6 0 7.681728 0.489074 -1.256180 32 1 0 -1.519432 -1.969350 1.057734 33 1 0 -0.343570 1.144356 1.131968 34 1 0 -1.718990 0.407362 1.993657 35 1 0 -0.125215 -2.073245 -1.666062 36 1 0 -1.773566 -2.651008 -1.336575 37 1 0 -0.383513 -3.455320 -0.583060 38 1 0 -1.026598 1.241790 -1.341628 39 1 0 -2.695060 0.039499 -2.559110 40 1 0 -5.980302 -1.249151 0.920321 41 1 0 -5.093585 -0.310048 -3.178672 42 1 0 -3.674897 1.985472 2.323022 43 1 0 3.095592 -1.143312 3.228599 44 1 0 -3.115198 4.364811 -1.054114 45 1 0 5.135383 -1.024831 2.246389 46 1 0 3.117517 -0.064914 -1.422034 47 1 0 7.289590 -0.391440 1.238436 48 1 0 5.290859 0.562682 -2.449592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445131 0.000000 3 F 8.740848 4.679107 0.000000 4 O 4.531217 4.239656 6.295513 0.000000 5 N 4.975505 3.364563 6.045379 2.987512 0.000000 6 N 2.561245 5.341436 8.682226 3.077977 4.877100 7 N 5.885782 4.488918 6.301659 2.864204 1.349057 8 N 7.045054 4.506188 5.880839 4.817516 2.186425 9 N 9.345237 12.848368 15.737015 9.505886 11.254253 10 C 3.802577 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387171 3.818180 12 C 3.569797 2.876113 6.369529 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826808 14 C 3.953232 4.138755 6.363592 2.816067 5.007971 15 C 1.744557 4.162282 7.820784 2.981265 4.309049 16 C 5.225262 1.351425 3.585384 3.725968 3.282243 17 C 6.219611 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261040 9.942721 4.323627 5.696872 19 C 6.536651 2.337056 2.342687 4.862691 4.317431 20 C 7.373751 4.107473 2.352159 4.144167 4.593007 21 C 5.820241 3.388086 5.775693 4.225229 1.341433 22 C 1.715280 6.012155 10.129822 5.047045 5.833054 23 C 7.480533 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642360 11.096884 5.128688 6.701494 25 C 7.009123 4.999222 6.173567 4.079877 2.086759 26 C 4.698480 8.732797 12.401808 6.498249 7.843909 27 C 4.972888 8.058309 11.025083 4.852181 6.793318 28 C 6.073749 10.007907 13.503531 7.428436 8.888772 29 C 6.290311 9.423215 12.245554 6.034652 7.973773 30 C 6.755956 10.316582 13.431543 7.228131 8.945361 31 C 8.189652 11.715506 14.696639 8.467238 10.207270 32 H 2.789402 2.388163 6.068944 3.304412 4.041781 33 H 3.266416 3.868707 7.410777 2.536666 2.078904 34 H 3.217477 2.282725 6.429196 3.350222 2.061178 35 H 4.400464 4.968936 6.901806 2.509197 5.191926 36 H 4.818618 3.952688 5.428862 3.121374 5.134178 37 H 3.891816 4.675997 7.063256 3.836998 5.915729 38 H 5.159584 4.537283 6.319983 0.973348 2.547325 39 H 6.418936 4.489454 4.494670 2.348243 3.909381 40 H 6.954120 2.580209 2.608369 5.832392 4.986638 41 H 8.326053 5.190393 2.590282 4.773604 5.423574 42 H 5.677800 2.970131 5.834061 4.872679 2.128586 43 H 2.451421 6.819083 11.090087 6.079137 6.630853 44 H 7.964972 5.998320 6.591660 4.683080 3.127525 45 H 4.424147 8.706193 12.639475 6.988165 8.073451 46 H 4.904786 7.434313 10.098648 3.923797 6.121299 47 H 6.774657 10.869791 14.500042 8.468451 9.801769 48 H 7.116454 9.900797 12.364540 6.202471 8.289230 6 7 8 9 10 6 N 0.000000 7 N 5.225438 0.000000 8 N 7.050270 2.253771 0.000000 9 N 7.614864 10.960911 13.052514 0.000000 10 C 3.212910 2.969902 4.411970 10.375054 0.000000 11 C 2.488290 4.469062 5.834432 10.046980 1.555569 12 C 3.591468 2.427744 3.601604 10.460655 1.547727 13 C 4.647702 3.294063 4.151064 11.797956 1.531821 14 C 2.992492 5.403144 6.895992 10.063027 2.546810 15 C 1.296341 4.946026 6.476626 8.869424 2.534463 16 C 5.514795 4.082705 4.243457 12.911779 2.561604 17 C 5.450040 3.618985 4.525399 12.160079 2.551318 18 C 1.380655 6.098944 7.853618 6.862625 4.405111 19 C 6.840179 4.972825 4.702778 14.201575 3.854647 20 C 6.787300 4.587850 4.959851 13.510338 3.842455 21 C 6.101937 2.198886 1.322852 12.519046 3.526180 22 C 2.315797 6.493485 7.948838 7.761807 4.760199 23 C 7.360925 5.157954 5.022122 14.445947 4.320771 24 C 2.460633 6.875654 8.792449 5.387740 5.527068 25 C 6.532800 1.321996 1.355529 12.113496 4.072703 26 C 3.739853 8.073592 9.903224 4.831538 6.815546 27 C 2.842069 6.699900 8.797614 4.832293 5.589371 28 C 4.878061 8.966193 10.884481 3.509093 7.921496 29 C 4.226364 7.747389 9.885685 3.508811 6.890437 30 C 5.071045 8.819368 10.875555 2.595988 7.952720 31 C 6.474992 9.979000 12.060948 1.158047 9.282910 32 H 3.328710 4.933699 5.913545 10.941318 2.140811 33 H 3.035573 2.721107 4.204850 9.490072 2.159684 34 H 3.997298 3.302533 3.914456 11.068219 2.200611 35 H 2.751939 5.337231 7.093670 9.272352 2.809934 36 H 4.032507 5.492113 6.787147 11.025429 2.769147 37 H 3.215166 6.409173 7.848743 10.085245 3.494352 38 H 3.798429 2.055018 4.152595 9.742282 1.936751 39 H 5.212522 3.575991 4.907041 11.446027 2.725052 40 H 7.583232 5.776678 5.184907 15.052252 4.715167 41 H 7.523278 5.202279 5.604312 13.909065 4.717950 42 H 6.401584 3.226319 2.155171 13.074870 3.916610 43 H 3.358696 7.324085 8.676478 7.724955 5.770660 44 H 7.265921 2.101911 2.150991 12.362639 4.910843 45 H 4.092492 8.464422 10.136167 5.635981 7.100393 46 H 2.469768 5.934744 8.094354 5.651521 4.806293 47 H 5.842817 9.923070 11.779220 3.488884 8.902560 48 H 4.861655 7.895952 10.097132 3.487789 7.224962 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059859 0.000000 15 C 1.507536 2.889456 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840828 4.494070 17 C 3.548588 3.660852 1.395490 3.583347 4.888746 18 C 3.670975 4.425064 5.880443 4.269867 2.216360 19 C 4.441305 4.372698 2.449608 4.854230 5.829412 20 C 4.723097 4.816308 2.436798 4.643019 6.144929 21 C 4.797912 2.527942 3.431163 6.002948 5.393956 22 C 3.914108 4.506138 6.162236 4.777045 2.434727 23 C 5.056846 5.074201 2.788950 5.161950 6.512714 24 C 4.940059 5.572670 7.019698 5.312333 3.585327 25 C 5.598239 3.473855 4.010414 6.515954 6.180186 26 C 6.159289 6.718077 8.317130 6.569298 4.720261 27 C 5.225248 5.824707 7.024814 5.364672 4.127749 28 C 7.354408 7.857646 9.422493 7.643536 5.971439 29 C 6.588629 7.106433 8.299051 6.631703 5.513393 30 C 7.537523 8.025872 9.413646 7.669401 6.301427 31 C 8.921440 9.363845 10.722229 8.981405 7.721564 32 H 1.095001 2.806552 2.643471 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189737 2.642440 34 H 2.721663 1.089878 2.897596 4.203660 3.033425 35 H 2.160560 4.172269 3.510020 1.090488 2.737889 36 H 2.170087 4.239846 2.691069 1.092347 3.443576 37 H 2.162241 4.697345 4.010158 1.092017 2.722417 38 H 3.227527 2.449988 2.685905 3.766346 3.750255 39 H 3.735102 3.917190 2.133568 3.577496 4.908416 40 H 5.159418 5.044436 3.426072 5.645904 6.479879 41 H 5.604075 5.735670 3.423559 5.339429 6.999091 42 H 4.942013 2.860816 3.752138 6.229885 5.528752 43 H 4.948869 5.363849 7.158920 5.825762 3.494292 44 H 6.457708 4.456949 4.797636 7.243133 7.037786 45 H 6.334165 6.888178 8.583653 6.863375 4.839145 46 H 4.580904 5.215658 6.173644 4.623087 3.727997 47 H 8.291593 8.765673 10.410314 8.612309 6.866427 48 H 7.060379 7.543579 8.550328 6.972315 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634368 6.767526 0.000000 19 C 1.383897 2.789575 7.991711 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402149 4.185288 6.870003 4.129246 4.805071 22 C 6.652200 7.247102 1.368375 8.007816 8.521451 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910928 7.745813 1.475049 9.258182 9.116977 25 C 4.534315 4.153485 7.384587 5.130852 4.785852 26 C 9.125836 9.106618 2.508050 10.487314 10.473693 27 C 8.099325 7.516240 2.484396 9.395454 8.888558 28 C 10.321830 10.101028 3.778910 11.674716 11.479462 29 C 9.422820 8.687778 3.763815 10.700592 10.047392 30 C 10.454177 9.913476 4.266661 11.770944 11.286167 31 C 11.808176 11.139182 5.704587 13.109491 12.500499 32 H 2.765965 3.846650 4.315004 3.985918 4.811556 33 H 4.123121 4.471000 3.659862 5.449165 5.722601 34 H 2.942019 4.210123 4.680899 4.229876 5.209931 35 H 4.551441 3.774425 4.071499 5.567592 4.933463 36 H 3.381179 2.958792 5.335360 4.156246 3.803232 37 H 4.574381 4.589652 4.290030 5.532065 5.540542 38 H 3.962680 2.851452 4.917951 5.012592 4.165490 39 H 3.355063 1.083638 6.547191 3.873177 2.148345 40 H 2.153589 3.872209 8.656493 1.082680 3.413394 41 H 3.839217 2.167389 8.869625 3.400558 1.083203 42 H 3.335571 4.693689 7.095127 3.997573 5.204930 43 H 7.567756 8.282183 2.213694 8.914866 9.544958 44 H 5.408563 4.672781 8.125201 5.877512 5.188410 45 H 9.249264 9.498272 2.735439 10.614105 10.840234 46 H 7.330653 6.551157 2.673434 8.581852 7.912473 47 H 11.257849 11.134430 4.655182 12.619678 12.511554 48 H 9.762011 8.771664 4.633878 10.984094 10.096355 21 22 23 24 25 21 C 0.000000 22 C 6.837817 0.000000 23 C 4.756551 8.826141 0.000000 24 C 7.934582 2.536670 9.768390 0.000000 25 C 2.091530 7.702334 5.217798 8.162978 0.000000 26 C 9.018414 3.022557 11.072188 1.401369 9.328404 27 C 8.100324 3.766766 9.714149 1.400860 7.980637 28 C 10.094744 4.404357 12.174967 2.421965 10.202574 29 C 9.281136 4.948093 10.948983 2.422034 8.982078 30 C 10.212531 5.203011 12.118534 2.791751 10.044384 31 C 11.474882 6.616758 13.395557 4.229693 11.163347 32 H 4.769747 4.230483 4.838651 5.697222 5.924839 33 H 3.245723 3.817286 6.102043 4.692565 3.888682 34 H 2.642746 4.444873 5.188090 5.972099 4.134697 35 H 6.321333 4.870030 5.694100 4.863487 6.510867 36 H 5.984512 5.798458 4.302503 6.375352 6.461746 37 H 6.875135 4.677802 5.930645 5.330804 7.535791 38 H 3.770863 5.622288 5.056986 5.623112 3.250999 39 H 4.680497 7.217179 3.372257 7.354247 4.238032 40 H 4.581411 8.524511 2.163060 9.986855 5.829517 41 H 5.641847 9.388825 2.141541 9.781187 5.300075 42 H 1.081185 6.861995 4.882244 8.273788 3.152447 43 H 7.557583 1.079923 9.796761 2.941685 8.488378 44 H 3.135873 8.551681 5.751253 8.775034 1.080506 45 H 9.162986 2.726931 11.317274 2.161999 9.694886 46 H 7.454971 4.031110 8.803343 2.146696 7.218913 47 H 10.969190 5.068156 13.169610 3.406309 11.139335 48 H 9.610320 5.890343 11.100750 3.406711 9.086265 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805508 6.152551 8.075687 7.531569 8.391764 33 H 5.792727 4.971702 6.892171 6.216019 7.073064 34 H 7.002956 6.439712 8.235341 7.760988 8.568247 35 H 6.183872 4.662467 7.124312 5.845820 6.978316 36 H 7.651087 6.349427 8.708742 7.584968 8.678821 37 H 6.461447 5.534616 7.555075 6.775356 7.690703 38 H 6.962017 5.267259 7.824813 6.357216 7.560737 39 H 8.745049 6.945556 9.631530 8.025164 9.310936 40 H 11.157775 10.230838 12.393543 11.562811 12.578046 41 H 11.162444 9.422356 12.094509 10.502147 11.793635 42 H 9.287861 8.600885 10.443808 9.836387 10.691903 43 H 2.916090 4.304251 4.246766 5.302423 5.276891 44 H 9.947175 8.448700 10.720531 9.341191 10.442410 45 H 1.084503 3.404051 2.133948 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398694 3.329163 0.000000 34 H 9.946940 2.562136 1.782539 0.000000 35 H 8.226897 3.061649 4.269613 4.699688 0.000000 36 H 9.963391 2.502390 4.747986 4.521841 1.777480 37 H 9.003303 2.488096 4.909168 4.831488 1.774751 38 H 8.741214 4.038719 2.568014 3.507107 3.450682 39 H 10.467926 4.301062 4.513786 4.670730 3.444608 40 H 13.943086 4.520723 6.127513 4.696261 6.453724 41 H 12.943848 5.785757 6.577198 6.217359 5.484666 42 H 12.000951 4.678418 3.636457 2.534656 6.707175 43 H 6.618956 5.166569 4.632183 5.206713 5.932628 44 H 11.473264 6.864981 4.778305 5.186492 7.124818 45 H 4.587349 6.825802 5.997186 7.006959 6.639302 46 H 4.600699 5.592622 4.468152 5.939847 3.822074 47 H 2.674357 8.951052 7.786857 9.075404 8.139036 48 H 2.673182 8.067998 6.701695 8.300877 6.074199 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963819 4.801232 0.000000 39 H 3.095572 4.632686 2.389881 0.000000 40 H 4.975481 6.200918 5.988354 4.955792 0.000000 41 H 4.460487 6.230146 4.724755 2.501792 4.297665 42 H 6.205211 6.991475 4.582162 5.346223 4.212510 43 H 6.842708 5.654936 6.600616 8.272137 9.365426 44 H 7.148529 8.296893 3.768046 4.598897 6.604830 45 H 7.950828 6.661177 7.482075 9.248862 11.196751 46 H 5.533343 4.945295 4.345990 5.923672 9.468862 47 H 9.689022 8.460599 8.859072 10.691132 13.301388 48 H 7.840454 7.199082 6.449731 8.003788 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127864 0.000000 43 H 10.431206 7.513246 0.000000 44 H 5.502914 4.168881 9.341036 0.000000 45 H 11.600603 9.310683 2.267051 10.392962 0.000000 46 H 8.400480 8.022867 4.774077 7.655361 4.295411 47 H 13.147642 11.271469 4.702732 11.667790 2.461252 48 H 10.446526 10.256069 6.322299 9.330881 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609421157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1623 869. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000756 -0.000003168 -0.000001955 2 9 0.000000506 -0.000002433 -0.000000144 3 9 -0.000000299 0.000001292 0.000000634 4 8 -0.000000328 0.000001409 0.000000674 5 7 0.000000018 -0.000001186 0.000003087 6 7 0.000000165 -0.000000197 -0.000001543 7 7 -0.000000274 0.000000208 0.000003897 8 7 -0.000000007 -0.000001216 0.000005327 9 7 -0.000000508 0.000002772 -0.000001096 10 6 -0.000000003 0.000000011 0.000000263 11 6 0.000000175 -0.000000439 -0.000001549 12 6 0.000000201 -0.000001417 0.000001444 13 6 -0.000000103 0.000000360 0.000000383 14 6 -0.000000037 0.000001014 -0.000002750 15 6 0.000000331 -0.000001101 -0.000001692 16 6 0.000000165 -0.000000864 0.000000165 17 6 -0.000000458 0.000001926 0.000000637 18 6 0.000000335 -0.000001117 -0.000001706 19 6 0.000000097 -0.000000609 0.000000214 20 6 -0.000000497 0.000002270 0.000000772 21 6 0.000000118 -0.000001972 0.000003918 22 6 0.000000697 -0.000002757 -0.000001948 23 6 -0.000000230 0.000000969 0.000000547 24 6 0.000000149 -0.000000311 -0.000001590 25 6 -0.000000381 0.000000099 0.000005298 26 6 0.000000319 -0.000001129 -0.000001993 27 6 -0.000000220 0.000001291 -0.000001029 28 6 0.000000177 -0.000000362 -0.000001776 29 6 -0.000000454 0.000002106 -0.000000975 30 6 -0.000000216 0.000001277 -0.000001316 31 6 -0.000000210 0.000002106 -0.000001277 32 1 0.000000407 -0.000001431 -0.000001923 33 1 0.000000202 -0.000001433 0.000001595 34 1 0.000000457 -0.000002596 0.000001031 35 1 -0.000000258 0.000002007 -0.000002396 36 1 -0.000000128 0.000001477 -0.000002689 37 1 0.000000116 0.000000663 -0.000004021 38 1 -0.000000433 0.000001550 0.000001888 39 1 -0.000000634 0.000002906 0.000000831 40 1 0.000000326 -0.000001598 0.000000070 41 1 -0.000000771 0.000003486 0.000000997 42 1 0.000000433 -0.000003135 0.000003446 43 1 0.000000881 -0.000003728 -0.000002066 44 1 -0.000000582 0.000001029 0.000006223 45 1 0.000000637 -0.000002369 -0.000002435 46 1 -0.000000340 0.000001941 -0.000000750 47 1 0.000000351 -0.000000971 -0.000002185 48 1 -0.000000644 0.000003371 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000035 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -2.09D-11 DEPred=-3.36D-12 R= 6.23D+00 Trust test= 6.23D+00 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.30667299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 -0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 0.00000 0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 -0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 -0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 -0.00000 0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 0.00000 0.00000 0.00000 0.00000 3.14173 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 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D3 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12661 -0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90018 0.00000 0.00000 0.00000 0.00000 -2.90018 D6 -0.82132 -0.00000 0.00000 0.00000 0.00000 -0.82131 D7 1.30076 -0.00000 0.00000 0.00000 0.00000 1.30076 D8 3.02895 0.00000 0.00000 0.00000 0.00000 3.02895 D9 0.01402 0.00000 0.00000 -0.00000 -0.00000 0.01402 D10 -1.01988 0.00000 0.00000 -0.00000 -0.00000 -1.01988 D11 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0.00000 0.00000 0.00000 3.13961 D30 -0.92888 -0.00000 0.00000 0.00000 0.00000 -0.92888 D31 1.22446 0.00000 0.00000 0.00000 0.00000 1.22447 D32 -3.00921 -0.00000 0.00000 0.00000 0.00000 -3.00921 D33 -2.99497 0.00000 0.00000 0.00000 0.00000 -2.99496 D34 -0.84162 0.00000 0.00000 0.00000 0.00000 -0.84162 D35 1.20789 0.00000 0.00000 0.00000 0.00000 1.20789 D36 1.16506 0.00000 0.00000 0.00000 0.00000 1.16506 D37 -2.96478 0.00000 0.00000 0.00000 0.00000 -2.96478 D38 -0.91527 0.00000 0.00000 0.00000 0.00000 -0.91527 D39 1.29053 -0.00000 0.00000 -0.00000 -0.00000 1.29053 D40 -0.78989 -0.00000 0.00000 -0.00000 -0.00000 -0.78989 D41 -2.90117 0.00000 0.00000 -0.00000 -0.00000 -2.90117 D42 -2.94490 -0.00000 0.00000 -0.00000 -0.00000 -2.94490 D43 1.25786 -0.00000 0.00000 -0.00000 -0.00000 1.25786 D44 -0.85342 -0.00000 0.00000 -0.00000 -0.00000 -0.85342 D45 -0.83210 -0.00000 0.00000 -0.00000 -0.00000 -0.83210 D46 -2.91253 0.00000 0.00000 -0.00000 -0.00000 -2.91253 D47 1.25938 0.00000 0.00000 -0.00000 -0.00000 1.25938 D48 -3.04268 0.00000 0.00000 -0.00000 -0.00000 -3.04268 D49 0.10015 -0.00000 0.00000 -0.00000 -0.00000 0.10015 D50 1.18218 -0.00000 0.00000 -0.00000 -0.00000 1.18218 D51 -1.95817 -0.00000 0.00000 -0.00000 -0.00000 -1.95818 D52 -0.93663 0.00000 0.00000 -0.00000 -0.00000 -0.93663 D53 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20619 D54 1.10609 -0.00000 0.00000 -0.00000 -0.00000 1.10609 D55 -0.99505 -0.00000 0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08737 -0.00000 0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 0.00000 0.00000 0.00000 0.00000 -1.06305 D58 3.11899 0.00000 0.00000 0.00000 0.00000 3.11899 D59 1.02667 0.00000 0.00000 0.00000 0.00000 1.02667 D60 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D61 1.05316 0.00000 0.00000 0.00000 0.00000 1.05316 D62 -1.03916 0.00000 0.00000 0.00000 0.00000 -1.03916 D63 1.86191 -0.00000 0.00000 -0.00000 -0.00000 1.86191 D64 -1.28302 -0.00000 0.00000 0.00000 0.00000 -1.28302 D65 -2.25663 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 0.00000 0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95714 -0.00000 0.00000 -0.00002 -0.00002 -2.95716 D90 0.18452 -0.00000 0.00000 -0.00002 -0.00002 0.18450 D91 0.19260 -0.00000 0.00000 -0.00002 -0.00002 0.19258 D92 -2.94892 -0.00000 0.00000 -0.00002 -0.00002 -2.94894 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 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02108 0.00000 0.00000 -0.00000 -0.00000 0.02107 D103 0.00804 0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12059 -0.00000 0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000016 0.000004 NO Predicted change in Energy=-4.967883D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757909 -1.550568 2.613066 2 9 0 -3.555508 -0.924510 1.740369 3 9 0 -6.938736 -0.986753 -1.491340 4 8 0 -0.783481 0.306941 -1.221737 5 7 0 -2.203941 2.004661 0.784568 6 7 0 1.569243 -1.036897 0.238649 7 7 0 -1.994782 2.742641 -0.325204 8 7 0 -3.829917 3.466257 0.764815 9 7 0 8.696930 0.780177 -1.731246 10 6 0 -1.506684 -0.179443 -0.116627 11 6 0 -0.867547 -1.537792 0.291034 12 6 0 -1.387871 0.834088 1.047029 13 6 0 -2.976267 -0.397496 -0.489793 14 6 0 -0.783494 -2.491106 -0.903682 15 6 0 0.498765 -1.349444 0.899626 16 6 0 -3.934638 -0.764450 0.453127 17 6 0 -3.420279 -0.237456 -1.803047 18 6 0 2.669160 -0.932608 1.066608 19 6 0 -5.270055 -0.968571 0.152850 20 6 0 -4.752032 -0.433252 -2.158134 21 6 0 -3.306802 2.438547 1.412965 22 6 0 2.416282 -1.173656 2.389634 23 6 0 -5.651809 -0.795541 -1.168969 24 6 0 3.973952 -0.574160 0.479409 25 6 0 -2.993636 3.608029 -0.292537 26 6 0 5.158121 -0.666334 1.223106 27 6 0 4.034360 -0.132105 -0.848502 28 6 0 6.375389 -0.316860 0.660551 29 6 0 5.247180 0.218378 -1.422439 30 6 0 6.421053 0.127670 -0.666456 31 6 0 7.681721 0.489092 -1.256174 32 1 0 -1.519435 -1.969360 1.057727 33 1 0 -0.343562 1.144342 1.131963 34 1 0 -1.718984 0.407355 1.993653 35 1 0 -0.125216 -2.073252 -1.666068 36 1 0 -1.773569 -2.651013 -1.336584 37 1 0 -0.383518 -3.455329 -0.583069 38 1 0 -1.026594 1.241782 -1.341632 39 1 0 -2.695067 0.039504 -2.559109 40 1 0 -5.980302 -1.249147 0.920328 41 1 0 -5.093595 -0.310030 -3.178664 42 1 0 -3.674883 1.985474 2.323021 43 1 0 3.095585 -1.143322 3.228598 44 1 0 -3.115174 4.364813 -1.054113 45 1 0 5.135374 -1.024789 2.246404 46 1 0 3.117517 -0.064954 -1.422046 47 1 0 7.289580 -0.391388 1.238453 48 1 0 5.290858 0.562652 -2.449601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445122 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531218 4.239656 6.295514 0.000000 5 N 4.975501 3.364570 6.045378 2.987511 0.000000 6 N 2.561245 5.341430 8.682228 3.077976 4.877091 7 N 5.885777 4.488926 6.301661 2.864203 1.349057 8 N 7.045049 4.506201 5.880840 4.817515 2.186425 9 N 9.345238 12.848358 15.737015 9.505879 11.254229 10 C 3.802576 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114775 6.351365 2.387171 3.818180 12 C 3.569794 2.876115 6.369527 2.406340 1.450895 13 C 4.990128 2.363660 4.129343 2.416669 2.826808 14 C 3.953233 4.138754 6.363601 2.816065 5.007971 15 C 1.744558 4.162277 7.820785 2.981266 4.309046 16 C 5.225257 1.351425 3.585384 3.725969 3.282246 17 C 6.219611 3.611942 3.610837 2.754450 3.633499 18 C 2.535012 6.261032 9.942721 4.323625 5.696860 19 C 6.536646 2.337056 2.342687 4.862691 4.317433 20 C 7.373751 4.107473 2.352159 4.144168 4.593004 21 C 5.820237 3.388097 5.775690 4.225228 1.341433 22 C 1.715279 6.012145 10.129819 5.047044 5.833043 23 C 7.480530 3.588225 1.340397 4.991880 4.852343 24 C 3.981055 7.642351 11.096884 5.128685 6.701478 25 C 7.009118 4.999232 6.173569 4.079875 2.086759 26 C 4.698481 8.732786 12.401807 6.498242 7.843882 27 C 4.972888 8.058303 11.025084 4.852180 6.793311 28 C 6.073750 10.007895 13.503530 7.428429 8.888743 29 C 6.290311 9.423208 12.245555 6.034649 7.973762 30 C 6.755956 10.316572 13.431543 7.228125 8.945339 31 C 8.189652 11.715497 14.696638 8.467231 10.207247 32 H 2.789402 2.388159 6.068944 3.304411 4.041783 33 H 3.266411 3.868708 7.410775 2.536666 2.078904 34 H 3.217473 2.282726 6.429193 3.350222 2.061178 35 H 4.400465 4.968936 6.901816 2.509195 5.191925 36 H 4.818619 3.952690 5.428873 3.121371 5.134180 37 H 3.891817 4.675995 7.063265 3.836997 5.915730 38 H 5.159583 4.537285 6.319984 0.973348 2.547323 39 H 6.418938 4.489454 4.494670 2.348243 3.909376 40 H 6.954114 2.580209 2.608369 5.832392 4.986642 41 H 8.326054 5.190393 2.590282 4.773605 5.423569 42 H 5.677796 2.970142 5.834057 4.872678 2.128586 43 H 2.451420 6.819072 11.090082 6.079136 6.630841 44 H 7.964967 5.998331 6.591665 4.683078 3.127525 45 H 4.424148 8.706180 12.639474 6.988158 8.073418 46 H 4.904786 7.434310 10.098650 3.923801 6.121304 47 H 6.774657 10.869778 14.500041 8.468442 9.801734 48 H 7.116454 9.900793 12.364541 6.202470 8.289225 6 7 8 9 10 6 N 0.000000 7 N 5.225429 0.000000 8 N 7.050261 2.253771 0.000000 9 N 7.614864 10.960881 13.052481 0.000000 10 C 3.212907 2.969902 4.411971 10.375046 0.000000 11 C 2.488290 4.469062 5.834434 10.046980 1.555570 12 C 3.591460 2.427744 3.601604 10.460637 1.547727 13 C 4.647701 3.294065 4.151067 11.797951 1.531821 14 C 2.992494 5.403143 6.895996 10.063031 2.546810 15 C 1.296341 4.946023 6.476623 8.869424 2.534462 16 C 5.514792 4.082711 4.243466 12.911772 2.561604 17 C 5.450042 3.618983 4.525396 12.160078 2.551318 18 C 1.380655 6.098931 7.853605 6.862625 4.405108 19 C 6.840178 4.972830 4.702786 14.201570 3.854647 20 C 6.787303 4.587849 4.959849 13.510338 3.842455 21 C 6.101930 2.198886 1.322852 12.519019 3.526181 22 C 2.315797 6.493475 7.948826 7.761808 4.760196 23 C 7.360926 5.157957 5.022125 14.445946 4.320771 24 C 2.460633 6.875635 8.792429 5.387740 5.527063 25 C 6.532791 1.321996 1.355529 12.113462 4.072704 26 C 3.739855 8.073561 9.903190 4.831538 6.815539 27 C 2.842067 6.699892 8.797605 4.832293 5.589369 28 C 4.878062 8.966160 10.884445 3.509093 7.921487 29 C 4.226363 7.747376 9.885671 3.508811 6.890433 30 C 5.071044 8.819343 10.875528 2.595989 7.952713 31 C 6.474992 9.978973 12.060918 1.158047 9.282903 32 H 3.328710 4.933701 5.913549 10.941318 2.140812 33 H 3.035562 2.721107 4.204850 9.490052 2.159684 34 H 3.997291 3.302533 3.914456 11.068203 2.200611 35 H 2.751940 5.337229 7.093671 9.272355 2.809934 36 H 4.032508 5.492115 6.787153 11.025432 2.769148 37 H 3.215169 6.409173 7.848746 10.085254 3.494352 38 H 3.798425 2.055016 4.152593 9.742268 1.936751 39 H 5.212526 3.575986 4.907035 11.446027 2.725052 40 H 7.583229 5.776685 5.184918 15.052246 4.715167 41 H 7.523283 5.202276 5.604307 13.909067 4.717950 42 H 6.401577 3.226319 2.155171 13.074845 3.916611 43 H 3.358696 7.324074 8.676464 7.724957 5.770656 44 H 7.265911 2.101911 2.150991 12.362601 4.910844 45 H 4.092495 8.464386 10.136126 5.635981 7.100384 46 H 2.469764 5.934750 8.094360 5.651521 4.806294 47 H 5.842819 9.923030 11.779175 3.488884 8.902551 48 H 4.861652 7.895946 10.097126 3.487789 7.224960 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902238 3.059863 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840831 4.494067 17 C 3.548590 3.660850 1.395491 3.583354 4.888749 18 C 3.670975 4.425054 5.880441 4.269869 2.216360 19 C 4.441305 4.372698 2.449608 4.854235 5.829410 20 C 4.723099 4.816306 2.436798 4.643028 6.144931 21 C 4.797913 2.527943 3.431163 6.002950 5.393953 22 C 3.914108 4.506130 6.162233 4.777046 2.434727 23 C 5.056848 5.074199 2.788950 5.161957 6.512715 24 C 4.940059 5.572657 7.019695 5.312336 3.585327 25 C 5.598240 3.473855 4.010417 6.515955 6.180183 26 C 6.159291 6.718057 8.317125 6.569308 4.720262 27 C 5.225245 5.824702 7.024813 5.364667 4.127747 28 C 7.354409 7.857625 9.422488 7.643545 5.971440 29 C 6.588627 7.106425 8.299049 6.631699 5.513392 30 C 7.537522 8.025856 9.413642 7.669405 6.301427 31 C 8.921440 9.363828 10.722225 8.981409 7.721564 32 H 1.095001 2.806554 2.643470 2.158924 2.117174 33 H 2.859294 1.092727 3.455212 4.189734 2.642435 34 H 2.721664 1.089878 2.897594 4.203661 3.033422 35 H 2.160560 4.172268 3.510025 1.090488 2.737889 36 H 2.170087 4.239847 2.691074 1.092347 3.443576 37 H 2.162241 4.697344 4.010161 1.092017 2.722418 38 H 3.227527 2.449987 2.685906 3.766344 3.750255 39 H 3.735106 3.917187 2.133568 3.577504 4.908420 40 H 5.159418 5.044436 3.426072 5.645908 6.479876 41 H 5.604079 5.735667 3.423559 5.339439 6.999095 42 H 4.942015 2.860816 3.752138 6.229889 5.528749 43 H 4.948869 5.363840 7.158916 5.825764 3.494291 44 H 6.457709 4.456949 4.797639 7.243134 7.037783 45 H 6.334169 6.888153 8.583647 6.863391 4.839148 46 H 4.580898 5.215662 6.173645 4.623073 3.727994 47 H 8.291595 8.765648 10.410307 8.612321 6.866428 48 H 7.060375 7.543575 8.550327 6.972306 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767527 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402154 4.185283 6.869991 4.129249 4.805067 22 C 6.652194 7.247102 1.368375 8.007811 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745814 1.475049 9.258179 9.116978 25 C 4.534321 4.153483 7.384573 5.130859 4.785850 26 C 9.125829 9.106618 2.508051 10.487309 10.473693 27 C 8.099322 7.516242 2.484395 9.395452 8.888561 28 C 10.321823 10.101027 3.778910 11.674710 11.479462 29 C 9.422816 8.687778 3.763815 10.700589 10.047393 30 C 10.454171 9.913475 4.266662 11.770940 11.286168 31 C 11.808170 11.139181 5.704587 13.109487 12.500499 32 H 2.765963 3.846651 4.315005 3.985917 4.811557 33 H 4.123121 4.470999 3.659849 5.449164 5.722600 34 H 2.942018 4.210121 4.680889 4.229874 5.209927 35 H 4.551444 3.774434 4.071501 5.567598 4.933473 36 H 3.381184 2.958801 5.335362 4.156253 3.803243 37 H 4.574384 4.589659 4.290034 5.532069 5.540551 38 H 3.962682 2.851452 4.917946 5.012594 4.165490 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335575 4.693685 7.095115 3.997574 5.204925 43 H 7.567749 8.282182 2.213694 8.914859 9.544956 44 H 5.408571 4.672780 8.125186 5.877521 5.188410 45 H 9.249256 9.498271 2.735439 10.614099 10.840234 46 H 7.330652 6.551161 2.673433 8.581852 7.912476 47 H 11.257840 11.134428 4.655183 12.619671 12.511554 48 H 9.762008 8.771666 4.633878 10.984092 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837806 0.000000 23 C 4.756549 8.826138 0.000000 24 C 7.934565 2.536670 9.768390 0.000000 25 C 2.091530 7.702322 5.217801 8.162959 0.000000 26 C 9.018384 3.022556 11.072186 1.401369 9.328371 27 C 8.100317 3.766767 9.714150 1.400860 7.980628 28 C 10.094713 4.404357 12.174965 2.421965 10.202538 29 C 9.281124 4.948095 10.948983 2.422034 8.982063 30 C 10.212508 5.203012 12.118533 2.791751 10.044356 31 C 11.474856 6.616759 13.395556 4.229693 11.163316 32 H 4.769751 4.230483 4.838650 5.697222 5.924842 33 H 3.245723 3.817276 6.102042 4.692548 3.888682 34 H 2.642746 4.444864 5.188087 5.972087 4.134697 35 H 6.321334 4.870031 5.694109 4.863489 6.510866 36 H 5.984517 5.798459 4.302513 6.375354 6.461750 37 H 6.875137 4.677806 5.930653 5.330810 7.535791 38 H 3.770861 5.622284 5.056986 5.623104 3.250996 39 H 4.680491 7.217181 3.372257 7.354250 4.238025 40 H 4.581416 8.524504 2.163060 9.986851 5.829526 41 H 5.641839 9.388826 2.141541 9.781190 5.300070 42 H 1.081185 6.861984 4.882241 8.273773 3.152447 43 H 7.557571 1.079923 9.796757 2.941686 8.488365 44 H 3.135873 8.551669 5.751258 8.775013 1.080506 45 H 9.162951 2.726929 11.317272 2.161999 9.694846 46 H 7.454977 4.031111 8.803345 2.146695 7.218919 47 H 10.969152 5.068155 13.169607 3.406309 11.139291 48 H 9.610316 5.890344 11.100751 3.406712 9.086259 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805511 6.152549 8.075690 7.531567 8.391764 33 H 5.792700 4.971696 6.892144 6.216009 7.073045 34 H 7.002937 6.439707 8.235322 7.760981 8.568233 35 H 6.183881 4.662460 7.124320 5.845816 6.978318 36 H 7.651097 6.349422 8.708750 7.584964 8.678824 37 H 6.461464 5.534611 7.555091 6.775353 7.690710 38 H 6.962003 5.267257 7.824798 6.357210 7.560725 39 H 8.745051 6.945560 9.631531 8.025166 9.310938 40 H 11.157769 10.230835 12.393536 11.562808 12.578041 41 H 11.162447 9.422360 12.094512 10.502151 11.793638 42 H 9.287834 8.600879 10.443779 9.836376 10.691882 43 H 2.916088 4.304254 4.246766 5.302426 5.276893 44 H 9.947139 8.448691 10.720491 9.341175 10.442380 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398674 3.329164 0.000000 34 H 9.946925 2.562138 1.782539 0.000000 35 H 8.226900 3.061650 4.269609 4.699688 0.000000 36 H 9.963395 2.502390 4.747985 4.521844 1.777480 37 H 9.003311 2.488096 4.909165 4.831489 1.774752 38 H 8.741201 4.038719 2.568014 3.507107 3.450680 39 H 10.467927 4.301064 4.513785 4.670728 3.444618 40 H 13.943081 4.520720 6.127512 4.696259 6.453729 41 H 12.943851 5.785759 6.577196 6.217355 5.484678 42 H 12.000927 4.678423 3.636457 2.534657 6.707177 43 H 6.618958 5.166569 4.632172 5.206704 5.932629 44 H 11.473229 6.864984 4.778305 5.186493 7.124817 45 H 4.587349 6.825808 5.997154 7.006936 6.639316 46 H 4.600700 5.592617 4.468157 5.939850 3.822058 47 H 2.674357 8.951056 7.786826 9.075381 8.139048 48 H 2.673183 8.067994 6.701691 8.300874 6.074189 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963818 4.801231 0.000000 39 H 3.095580 4.632694 2.389880 0.000000 40 H 4.975488 6.200922 5.988356 4.955792 0.000000 41 H 4.460498 6.230157 4.724755 2.501792 4.297665 42 H 6.205217 6.991479 4.582160 5.346217 4.212515 43 H 6.842710 5.654939 6.600612 8.272139 9.365417 44 H 7.148532 8.296894 3.768044 4.598891 6.604841 45 H 7.950842 6.661201 7.482058 9.248864 11.196743 46 H 5.533329 4.945278 4.345997 5.923678 9.468861 47 H 9.689034 8.460620 8.859054 10.691132 13.301380 48 H 7.840445 7.199073 6.449730 8.003791 11.902860 41 42 43 44 45 41 H 0.000000 42 H 6.127856 0.000000 43 H 10.431206 7.513233 0.000000 44 H 5.502910 4.168881 9.341022 0.000000 45 H 11.600606 9.310649 2.267045 10.392919 0.000000 46 H 8.400485 8.022872 4.774081 7.655367 4.295411 47 H 13.147645 11.271433 4.702730 11.667742 2.461252 48 H 10.446530 10.256065 6.322303 9.330873 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6614390941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2336 1788. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 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 0.000000724 -0.000003255 -0.000002106 2 9 0.000000487 -0.000002393 -0.000000135 3 9 -0.000000325 0.000001249 0.000000615 4 8 -0.000000332 0.000001364 0.000000589 5 7 -0.000000108 -0.000001186 0.000003279 6 7 0.000000192 -0.000000263 -0.000001502 7 7 -0.000000301 0.000000060 0.000003696 8 7 -0.000000161 -0.000001619 0.000005032 9 7 -0.000000533 0.000002672 -0.000001095 10 6 0.000000085 -0.000000048 0.000000304 11 6 0.000000234 -0.000000450 -0.000001558 12 6 0.000000219 -0.000001343 0.000001479 13 6 -0.000000111 0.000000342 0.000000214 14 6 -0.000000054 0.000001013 -0.000002753 15 6 0.000000274 -0.000000942 -0.000001546 16 6 0.000000141 -0.000000932 0.000000279 17 6 -0.000000414 0.000001940 0.000000675 18 6 0.000000275 -0.000001158 -0.000001712 19 6 0.000000071 -0.000000587 0.000000162 20 6 -0.000000579 0.000002215 0.000000759 21 6 0.000000371 -0.000001764 0.000003975 22 6 0.000000716 -0.000002660 -0.000001892 23 6 -0.000000140 0.000001034 0.000000571 24 6 0.000000188 -0.000000343 -0.000001570 25 6 -0.000000317 0.000000492 0.000005636 26 6 0.000000432 -0.000001086 -0.000002036 27 6 -0.000000175 0.000001379 -0.000001138 28 6 0.000000105 -0.000000381 -0.000001908 29 6 -0.000000321 0.000002102 -0.000000845 30 6 -0.000000163 0.000001253 -0.000001384 31 6 -0.000000389 0.000002190 -0.000001187 32 1 0.000000424 -0.000001452 -0.000001912 33 1 0.000000198 -0.000001400 0.000001616 34 1 0.000000430 -0.000002599 0.000001033 35 1 -0.000000265 0.000002012 -0.000002392 36 1 -0.000000167 0.000001492 -0.000002711 37 1 0.000000097 0.000000663 -0.000004034 38 1 -0.000000441 0.000001572 0.000001897 39 1 -0.000000622 0.000002905 0.000000835 40 1 0.000000342 -0.000001602 0.000000083 41 1 -0.000000763 0.000003477 0.000000992 42 1 0.000000412 -0.000003138 0.000003411 43 1 0.000000913 -0.000003742 -0.000002070 44 1 -0.000000600 0.000000999 0.000006198 45 1 0.000000630 -0.000002425 -0.000002389 46 1 -0.000000344 0.000001974 -0.000000751 47 1 0.000000334 -0.000001018 -0.000002179 48 1 -0.000000668 0.000003386 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000055 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 1.36D-12 DEPred=-4.97D-12 R=-2.75D-01 Trust test=-2.75D-01 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-6.33975333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29673 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09781 A4 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94882 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89414 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 -0.00000 0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 -0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10964 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08540 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A84 3.14173 -0.00000 0.00000 0.00000 0.00000 3.14173 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 -3.13837 -0.00000 0.00000 -0.00001 -0.00001 -3.13837 D3 -0.00612 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D5 -2.90018 -0.00000 0.00000 0.00000 0.00000 -2.90018 D6 -0.82131 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 1.30076 0.00000 0.00000 0.00000 0.00000 1.30076 D8 3.02895 0.00000 0.00000 0.00002 0.00002 3.02897 D9 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01988 -0.00000 0.00000 0.00001 0.00001 -1.01988 D11 1.05747 0.00000 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-0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.304028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757914 -1.550552 2.613071 2 9 0 -3.555513 -0.924498 1.740373 3 9 0 -6.938732 -0.986787 -1.491343 4 8 0 -0.783486 0.306941 -1.221741 5 7 0 -2.203956 2.004668 0.784553 6 7 0 1.569246 -1.036885 0.238653 7 7 0 -1.994805 2.742638 -0.325227 8 7 0 -3.829923 3.466273 0.764809 9 7 0 8.696940 0.780157 -1.731246 10 6 0 -1.506686 -0.179439 -0.116628 11 6 0 -0.867544 -1.537782 0.291043 12 6 0 -1.387881 0.834100 1.047023 13 6 0 -2.976269 -0.397502 -0.489794 14 6 0 -0.783491 -2.491103 -0.903668 15 6 0 0.498767 -1.349428 0.899633 16 6 0 -3.934640 -0.764451 0.453129 17 6 0 -3.420279 -0.237476 -1.803049 18 6 0 2.669164 -0.932599 1.066610 19 6 0 -5.270055 -0.968580 0.152850 20 6 0 -4.752030 -0.433282 -2.158138 21 6 0 -3.306804 2.438567 1.412962 22 6 0 2.416287 -1.173642 2.389638 23 6 0 -5.651807 -0.795565 -1.168971 24 6 0 3.973957 -0.574157 0.479409 25 6 0 -2.993650 3.608037 -0.292550 26 6 0 5.158133 -0.666403 1.223084 27 6 0 4.034357 -0.132035 -0.848480 28 6 0 6.375403 -0.316934 0.660530 29 6 0 5.247179 0.218443 -1.422415 30 6 0 6.421061 0.127664 -0.666454 31 6 0 7.681730 0.489080 -1.256173 32 1 0 -1.519431 -1.969348 1.057739 33 1 0 -0.343574 1.144360 1.131960 34 1 0 -1.718997 0.407370 1.993647 35 1 0 -0.125212 -2.073254 -1.666055 36 1 0 -1.773565 -2.651012 -1.336570 37 1 0 -0.383516 -3.455325 -0.583048 38 1 0 -1.026603 1.241781 -1.341640 39 1 0 -2.695065 0.039481 -2.559112 40 1 0 -5.980301 -1.249153 0.920330 41 1 0 -5.093592 -0.310071 -3.178670 42 1 0 -3.674879 1.985503 2.323025 43 1 0 3.095593 -1.143303 3.228599 44 1 0 -3.115194 4.364815 -1.054132 45 1 0 5.135391 -1.024916 2.246363 46 1 0 3.117509 -0.064830 -1.422008 47 1 0 7.289600 -0.391519 1.238415 48 1 0 5.290852 0.562769 -2.449561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445132 0.000000 3 F 8.740847 4.679107 0.000000 4 O 4.531223 4.239658 6.295513 0.000000 5 N 4.975514 3.364567 6.045380 2.987512 0.000000 6 N 2.561244 5.341436 8.682228 3.077981 4.877100 7 N 5.885791 4.488919 6.301655 2.864202 1.349057 8 N 7.045060 4.506207 5.880872 4.817525 2.186424 9 N 9.345236 12.848369 15.737023 9.505893 11.254253 10 C 3.802581 2.863783 5.661164 1.407431 2.463460 11 C 2.834447 3.114779 6.351364 2.387172 3.818180 12 C 3.569805 2.876113 6.369528 2.406342 1.450895 13 C 4.990132 2.363660 4.129343 2.416669 2.826809 14 C 3.953229 4.138757 6.363594 2.816066 5.007971 15 C 1.744557 4.162283 7.820785 2.981268 4.309050 16 C 5.225262 1.351425 3.585384 3.725969 3.282244 17 C 6.219613 3.611942 3.610837 2.754449 3.633503 18 C 2.535012 6.261040 9.942722 4.323633 5.696875 19 C 6.536650 2.337056 2.342687 4.862691 4.317432 20 C 7.373752 4.107474 2.352159 4.144167 4.593008 21 C 5.820246 3.388106 5.775720 4.225237 1.341432 22 C 1.715280 6.012155 10.129823 5.047052 5.833060 23 C 7.480533 3.588225 1.340398 4.991879 4.852344 24 C 3.981054 7.642361 11.096887 5.128695 6.701496 25 C 7.009131 4.999233 6.173587 4.079884 2.086759 26 C 4.698480 8.732802 12.401811 6.498262 7.843933 27 C 4.972887 8.058305 11.025088 4.852178 6.793294 28 C 6.073748 10.007911 13.503535 7.428449 8.888792 29 C 6.290309 9.423212 12.245561 6.034651 7.973751 30 C 6.755955 10.316583 13.431549 7.228138 8.945361 31 C 8.189650 11.715507 14.696646 8.467245 10.207269 32 H 2.789399 2.388165 6.068943 3.304412 4.041783 33 H 3.266422 3.868706 7.410777 2.536672 2.078904 34 H 3.217488 2.282720 6.429189 3.350222 2.061178 35 H 4.400460 4.968939 6.901811 2.509197 5.191927 36 H 4.818616 3.952691 5.428863 3.121367 5.134176 37 H 3.891812 4.675996 7.063253 3.836998 5.915730 38 H 5.159590 4.537285 6.319984 0.973348 2.547323 39 H 6.418937 4.489454 4.494671 2.348240 3.909379 40 H 6.954118 2.580208 2.608370 5.832392 4.986640 41 H 8.326054 5.190394 2.590282 4.773603 5.423574 42 H 5.677805 2.970157 5.834093 4.872688 2.128586 43 H 2.451423 6.819084 11.090088 6.079144 6.630860 44 H 7.964980 5.998330 6.591680 4.683086 3.127525 45 H 4.424146 8.706200 12.639476 6.988182 8.073492 46 H 4.904785 7.434305 10.098653 3.923784 6.121251 47 H 6.774656 10.869798 14.500047 8.468467 9.801801 48 H 7.116452 9.900791 12.364547 6.202464 8.289192 6 7 8 9 10 6 N 0.000000 7 N 5.225440 0.000000 8 N 7.050270 2.253771 0.000000 9 N 7.614865 10.960914 13.052503 0.000000 10 C 3.212911 2.969900 4.411981 10.375057 0.000000 11 C 2.488290 4.469061 5.834443 10.046982 1.555569 12 C 3.591469 2.427744 3.601604 10.460655 1.547726 13 C 4.647704 3.294060 4.151085 11.797962 1.531822 14 C 2.992494 5.403141 6.896006 10.063032 2.546809 15 C 1.296341 4.946028 6.476629 8.869424 2.534463 16 C 5.514796 4.082704 4.243482 12.911782 2.561605 17 C 5.450043 3.618980 4.525424 12.160088 2.551318 18 C 1.380655 6.098949 7.853617 6.862625 4.405113 19 C 6.840181 4.972823 4.702808 14.201580 3.854648 20 C 6.787303 4.587845 4.959882 13.510347 3.842455 21 C 6.101937 2.198886 1.322852 12.519035 3.526191 22 C 2.315797 6.493495 7.948838 7.761805 4.760202 23 C 7.360927 5.157950 5.022154 14.445954 4.320771 24 C 2.460633 6.875659 8.792444 5.387739 5.527071 25 C 6.532802 1.321996 1.355528 12.113491 4.072712 26 C 3.739850 8.073621 9.903242 4.831538 6.815554 27 C 2.842074 6.699876 8.797581 4.832293 5.589366 28 C 4.878059 8.966219 10.884495 3.509093 7.921503 29 C 4.226368 7.747368 9.885653 3.508811 6.890434 30 C 5.071046 8.819372 10.875546 2.595988 7.952722 31 C 6.474993 9.979004 12.060937 1.158047 9.282913 32 H 3.328710 4.933699 5.913558 10.941318 2.140812 33 H 3.035573 2.721112 4.204845 9.490073 2.159686 34 H 3.997301 3.302533 3.914453 11.068222 2.200609 35 H 2.751938 5.337230 7.093684 9.272355 2.809935 36 H 4.032508 5.492106 6.787163 11.025433 2.769144 37 H 3.215171 6.409171 7.848756 10.085254 3.494351 38 H 3.798432 2.055014 4.152601 9.742289 1.936750 39 H 5.212524 3.575985 4.907062 11.446036 2.725051 40 H 7.583232 5.776676 5.184936 15.052255 4.715167 41 H 7.523281 5.202274 5.604343 13.909076 4.717951 42 H 6.401584 3.226320 2.155170 13.074857 3.916623 43 H 3.358696 7.324095 8.676476 7.724950 5.770663 44 H 7.265923 2.101911 2.150990 12.362636 4.910850 45 H 4.092485 8.464469 10.136204 5.635982 7.100404 46 H 2.469778 5.934691 8.094299 5.651521 4.806280 47 H 5.842814 9.923109 11.779247 3.488885 8.902571 48 H 4.861660 7.895912 10.097081 3.487789 7.224955 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902238 3.059859 0.000000 15 C 1.507537 2.889457 3.861677 2.489880 0.000000 16 C 3.167237 3.064972 1.393639 3.840829 4.494070 17 C 3.548588 3.660851 1.395490 3.583347 4.888748 18 C 3.670975 4.425067 5.880445 4.269866 2.216359 19 C 4.441305 4.372697 2.449607 4.854232 5.829412 20 C 4.723097 4.816307 2.436797 4.643019 6.144930 21 C 4.797921 2.527942 3.431183 6.002961 5.393959 22 C 3.914109 4.506145 6.162239 4.777044 2.434727 23 C 5.056847 5.074200 2.788949 5.161951 6.512715 24 C 4.940059 5.572672 7.019701 5.312334 3.585327 25 C 5.598247 3.473856 4.010430 6.515964 6.180189 26 C 6.159285 6.718096 8.317137 6.569285 4.720258 27 C 5.225253 5.824690 7.024814 5.364691 4.127752 28 C 7.354405 7.857661 9.422501 7.643527 5.971437 29 C 6.588634 7.106418 8.299052 6.631721 5.513396 30 C 7.537525 8.025872 9.413651 7.669406 6.301427 31 C 8.921442 9.363845 10.722234 8.981410 7.721564 32 H 1.095001 2.806553 2.643471 2.158924 2.117173 33 H 2.859296 1.092727 3.455214 4.189738 2.642440 34 H 2.721663 1.089878 2.897590 4.203659 3.033428 35 H 2.160560 4.172270 3.510024 1.090488 2.737887 36 H 2.170087 4.239844 2.691066 1.092347 3.443577 37 H 2.162242 4.697345 4.010156 1.092017 2.722420 38 H 3.227527 2.449987 2.685906 3.766345 3.750257 39 H 3.735101 3.917187 2.133567 3.577494 4.908416 40 H 5.159418 5.044435 3.426072 5.645905 6.479878 41 H 5.604075 5.735669 3.423559 5.339429 6.999092 42 H 4.942026 2.860816 3.752161 6.229902 5.528755 43 H 4.948870 5.363855 7.158923 5.825762 3.494292 44 H 6.457715 4.456950 4.797649 7.243141 7.037790 45 H 6.334156 6.888210 8.583661 6.863350 4.839139 46 H 4.580915 5.215623 6.173639 4.623124 3.728004 47 H 8.291588 8.765698 10.410323 8.612292 6.866423 48 H 7.060387 7.543553 8.550327 6.972343 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634369 6.767529 0.000000 19 C 1.383897 2.789575 7.991712 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402173 4.185309 6.870001 4.129273 4.805097 22 C 6.652201 7.247105 1.368375 8.007817 8.521454 23 C 2.362380 2.386050 8.617143 1.386679 1.385388 24 C 7.910929 7.745818 1.475049 9.258184 9.116982 25 C 4.534330 4.153503 7.384589 5.130870 4.785873 26 C 9.125841 9.106625 2.508050 10.487318 10.473698 27 C 8.099324 7.516244 2.484396 9.395454 8.888563 28 C 10.321835 10.101036 3.778909 11.674720 11.479469 29 C 9.422820 8.687783 3.763815 10.700593 10.047398 30 C 10.454179 9.913483 4.266661 11.770948 11.286175 31 C 11.808179 11.139190 5.704587 13.109495 12.500507 32 H 2.765965 3.846650 4.315003 3.985918 4.811556 33 H 4.123120 4.471003 3.659865 5.449164 5.722603 34 H 2.942012 4.210118 4.680904 4.229869 5.209924 35 H 4.551445 3.774429 4.071497 5.567597 4.933468 36 H 3.381180 2.958788 5.335359 4.156247 3.803230 37 H 4.574380 4.589650 4.290032 5.532063 5.540539 38 H 3.962681 2.851453 4.917956 5.012593 4.165491 39 H 3.355063 1.083638 6.547194 3.873177 2.148346 40 H 2.153589 3.872208 8.656492 1.082680 3.413395 41 H 3.839218 2.167389 8.869629 3.400558 1.083203 42 H 3.335600 4.693713 7.095123 3.997606 5.204959 43 H 7.567757 8.282186 2.213693 8.914867 9.544961 44 H 5.408576 4.672798 8.125203 5.877528 5.188429 45 H 9.249269 9.498278 2.735437 10.614108 10.840238 46 H 7.330648 6.551158 2.673435 8.581851 7.912477 47 H 11.257856 11.134440 4.655182 12.619683 12.511562 48 H 9.762009 8.771669 4.633878 10.984094 10.096362 21 22 23 24 25 21 C 0.000000 22 C 6.837816 0.000000 23 C 4.756578 8.826142 0.000000 24 C 7.934577 2.536669 9.768393 0.000000 25 C 2.091530 7.702338 5.217818 8.162978 0.000000 26 C 9.018429 3.022558 11.072191 1.401369 9.328428 27 C 8.100294 3.766762 9.714153 1.400860 7.980607 28 C 10.094755 4.404357 12.174972 2.421965 10.202594 29 C 9.281106 4.948090 10.948988 2.422033 8.982049 30 C 10.212522 5.203009 12.118540 2.791751 10.044381 31 C 11.474871 6.616756 13.395564 4.229693 11.163342 32 H 4.769759 4.230482 4.838650 5.697221 5.924848 33 H 3.245716 3.817292 6.102043 4.692568 3.888681 34 H 2.642743 4.444882 5.188083 5.972104 4.134696 35 H 6.321345 4.870027 5.694105 4.863486 6.510877 36 H 5.984527 5.798458 4.302503 6.375352 6.461755 37 H 6.875146 4.677803 5.930642 5.330808 7.535799 38 H 3.770868 5.622295 5.056986 5.623118 3.251005 39 H 4.680514 7.217182 3.372257 7.354252 4.238048 40 H 4.581436 8.524510 2.163060 9.986856 5.829533 41 H 5.641871 9.388828 2.141541 9.781192 5.300096 42 H 1.081185 6.861992 4.882276 8.273782 3.152447 43 H 7.557581 1.079923 9.796763 2.941682 8.488381 44 H 3.135873 8.551686 5.751271 8.775035 1.080506 45 H 9.163019 2.726934 11.317276 2.161999 9.694929 46 H 7.454921 4.031106 8.803346 2.146696 7.218857 47 H 10.969213 5.068156 13.169616 3.406309 11.139369 48 H 9.610275 5.890338 11.100755 3.406711 9.086216 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455182 1.437942 32 H 6.805503 6.152556 8.075683 7.531573 8.391764 33 H 5.792750 4.971680 6.892190 6.216001 7.073065 34 H 7.002976 6.439699 8.235358 7.760977 8.568250 35 H 6.183858 4.662486 7.124300 5.845838 6.978319 36 H 7.651075 6.349444 8.708732 7.584985 8.678824 37 H 6.461430 5.534646 7.555063 6.775384 7.690711 38 H 6.962036 5.267248 7.824831 6.357207 7.560743 39 H 8.745056 6.945560 9.631538 8.025169 9.310944 40 H 11.157777 10.230837 12.393545 11.562811 12.578048 41 H 11.162450 9.422363 12.094517 10.502157 11.793645 42 H 9.287873 8.600856 10.443815 9.836358 10.691892 43 H 2.916092 4.304244 4.246765 5.302415 5.276886 44 H 9.947201 8.448670 10.720554 9.341162 10.442408 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398695 3.329162 0.000000 34 H 9.946942 2.562135 1.782539 0.000000 35 H 8.226901 3.061649 4.269615 4.699687 0.000000 36 H 9.963396 2.502392 4.747985 4.521838 1.777480 37 H 9.003311 2.488095 4.909170 4.831488 1.774752 38 H 8.741220 4.038719 2.568019 3.507106 3.450683 39 H 10.467935 4.301060 4.513788 4.670724 3.444611 40 H 13.943089 4.520722 6.127511 4.696253 6.453728 41 H 12.943859 5.785757 6.577201 6.217353 5.484671 42 H 12.000938 4.678434 3.636448 2.534654 6.707190 43 H 6.618950 5.166569 4.632188 5.206724 5.932625 44 H 11.473260 6.864989 4.778306 5.186491 7.124828 45 H 4.587350 6.825792 5.997224 7.006992 6.639275 46 H 4.600699 5.592633 4.468107 5.939819 3.822115 47 H 2.674358 8.951045 7.786886 9.075429 8.139018 48 H 2.673182 8.068006 6.701663 8.300856 6.074228 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963814 4.801232 0.000000 39 H 3.095565 4.632683 2.389880 0.000000 40 H 4.975483 6.200915 5.988354 4.955792 0.000000 41 H 4.460483 6.230143 4.724756 2.501793 4.297665 42 H 6.205231 6.991491 4.582167 5.346241 4.212543 43 H 6.842709 5.654937 6.600623 8.272140 9.365425 44 H 7.148536 8.296902 3.768051 4.598912 6.604845 45 H 7.950803 6.661140 7.482102 9.248869 11.196752 46 H 5.533375 4.945350 4.345958 5.923673 9.468860 47 H 9.689005 8.460576 8.859097 10.691142 13.301391 48 H 7.840480 7.199125 6.449712 8.003793 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127891 0.000000 43 H 10.431209 7.513241 0.000000 44 H 5.502934 4.168880 9.341040 0.000000 45 H 11.600606 9.310712 2.267063 10.393007 0.000000 46 H 8.400487 8.022821 4.774068 7.655303 4.295411 47 H 13.147651 11.271487 4.702733 11.667828 2.461253 48 H 10.446536 10.256026 6.322289 9.330829 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617385 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6598346414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2944. 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 3.66D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2257 2125. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001014 -0.000002800 -0.000001596 2 9 0.000000596 -0.000002454 -0.000000115 3 9 -0.000000158 0.000001321 0.000000662 4 8 -0.000000245 0.000001514 0.000000959 5 7 0.000000625 -0.000001150 0.000003131 6 7 -0.000000078 0.000000093 -0.000001845 7 7 -0.000000125 0.000000974 0.000004620 8 7 0.000000477 -0.000000430 0.000006143 9 7 -0.000000374 0.000002888 -0.000001136 10 6 -0.000000442 0.000000158 -0.000000021 11 6 0.000000197 -0.000000582 -0.000001645 12 6 0.000000100 -0.000001721 0.000001528 13 6 0.000000146 0.000000377 0.000000812 14 6 -0.000000014 0.000001202 -0.000002663 15 6 0.000000356 -0.000001511 -0.000001898 16 6 0.000000059 -0.000000766 -0.000000267 17 6 -0.000000449 0.000001874 0.000000651 18 6 0.000000550 -0.000001114 -0.000001567 19 6 0.000000323 -0.000000645 0.000000511 20 6 -0.000000344 0.000002351 0.000000767 21 6 -0.000000800 -0.000002437 0.000003499 22 6 0.000000452 -0.000003049 -0.000002081 23 6 -0.000000568 0.000000870 0.000000436 24 6 0.000000077 -0.000000185 -0.000001607 25 6 -0.000000786 -0.000000931 0.000004050 26 6 0.000000181 -0.000001256 -0.000001860 27 6 -0.000000174 0.000001220 -0.000000877 28 6 0.000000490 -0.000000233 -0.000001970 29 6 -0.000000419 0.000002192 -0.000001199 30 6 -0.000000280 0.000001282 -0.000001146 31 6 -0.000000393 0.000001873 -0.000001185 32 1 0.000000347 -0.000001362 -0.000001943 33 1 0.000000211 -0.000001493 0.000001464 34 1 0.000000581 -0.000002528 0.000001092 35 1 -0.000000266 0.000001966 -0.000002429 36 1 -0.000000085 0.000001457 -0.000002664 37 1 0.000000146 0.000000644 -0.000003991 38 1 -0.000000417 0.000001452 0.000001813 39 1 -0.000000738 0.000002892 0.000000755 40 1 0.000000239 -0.000001587 -0.000000014 41 1 -0.000000772 0.000003476 0.000000988 42 1 0.000000585 -0.000003178 0.000003517 43 1 0.000000792 -0.000003775 -0.000002008 44 1 -0.000000547 0.000001099 0.000006270 45 1 0.000000653 -0.000002301 -0.000002508 46 1 -0.000000408 0.000001927 -0.000000753 47 1 0.000000307 -0.000000952 -0.000002217 48 1 -0.000000622 0.000003336 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006270 RMS 0.000001728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000729 RMS 0.000000116 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= 4.00D-11 DEPred=-2.30D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.73190527D-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: 0.30666 0.69334 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29673 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 -0.00000 0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 0.00000 2.64408 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.331643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550554 2.613069 2 9 0 -3.555511 -0.924501 1.740370 3 9 0 -6.938730 -0.986772 -1.491348 4 8 0 -0.783482 0.306949 -1.221735 5 7 0 -2.203952 2.004665 0.784568 6 7 0 1.569246 -1.036888 0.238651 7 7 0 -1.994799 2.742644 -0.325206 8 7 0 -3.829936 3.466254 0.764815 9 7 0 8.696939 0.780153 -1.731251 10 6 0 -1.506684 -0.179436 -0.116625 11 6 0 -0.867544 -1.537783 0.291039 12 6 0 -1.387877 0.834097 1.047030 13 6 0 -2.976267 -0.397495 -0.489793 14 6 0 -0.783492 -2.491099 -0.903676 15 6 0 0.498767 -1.349432 0.899630 16 6 0 -3.934638 -0.764448 0.453127 17 6 0 -3.420276 -0.237463 -1.803049 18 6 0 2.669163 -0.932601 1.066609 19 6 0 -5.270054 -0.968575 0.152846 20 6 0 -4.752027 -0.433266 -2.158139 21 6 0 -3.306814 2.438548 1.412966 22 6 0 2.416285 -1.173646 2.389636 23 6 0 -5.651805 -0.795553 -1.168974 24 6 0 3.973956 -0.574159 0.479408 25 6 0 -2.993656 3.608028 -0.292538 26 6 0 5.158128 -0.666363 1.223096 27 6 0 4.034361 -0.132079 -0.848495 28 6 0 6.375398 -0.316895 0.660540 29 6 0 5.247183 0.218398 -1.422432 30 6 0 6.421060 0.127660 -0.666458 31 6 0 7.681729 0.489075 -1.256178 32 1 0 -1.519432 -1.969351 1.057733 33 1 0 -0.343569 1.144356 1.131964 34 1 0 -1.718988 0.407363 1.993655 35 1 0 -0.125214 -2.073246 -1.666062 36 1 0 -1.773566 -2.651008 -1.336577 37 1 0 -0.383514 -3.455321 -0.583061 38 1 0 -1.026599 1.241789 -1.341631 39 1 0 -2.695062 0.039496 -2.559111 40 1 0 -5.980301 -1.249150 0.920324 41 1 0 -5.093588 -0.310050 -3.178670 42 1 0 -3.674891 1.985475 2.323024 43 1 0 3.095590 -1.143310 3.228599 44 1 0 -3.115199 4.364810 -1.054116 45 1 0 5.135383 -1.024839 2.246387 46 1 0 3.117516 -0.064906 -1.422032 47 1 0 7.289591 -0.391447 1.238436 48 1 0 5.290859 0.562691 -2.449588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445129 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531218 4.239656 6.295513 0.000000 5 N 4.975504 3.364563 6.045379 2.987512 0.000000 6 N 2.561245 5.341435 8.682227 3.077978 4.877099 7 N 5.885782 4.488917 6.301657 2.864204 1.349057 8 N 7.045052 4.506189 5.880843 4.817517 2.186425 9 N 9.345237 12.848367 15.737017 9.505888 11.254252 10 C 3.802577 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387171 3.818180 12 C 3.569797 2.876112 6.369529 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953233 4.138756 6.363593 2.816067 5.007971 15 C 1.744557 4.162281 7.820784 2.981266 4.309049 16 C 5.225260 1.351425 3.585384 3.725968 3.282243 17 C 6.219611 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261038 9.942721 4.323628 5.696871 19 C 6.536649 2.337056 2.342687 4.862691 4.317431 20 C 7.373750 4.107473 2.352159 4.144168 4.593008 21 C 5.820239 3.388088 5.775696 4.225230 1.341433 22 C 1.715280 6.012152 10.129821 5.047046 5.833052 23 C 7.480532 3.588225 1.340398 4.991880 4.852344 24 C 3.981054 7.642359 11.096885 5.128689 6.701493 25 C 7.009122 4.999221 6.173568 4.079878 2.086759 26 C 4.698480 8.732796 12.401808 6.498251 7.843910 27 C 4.972888 8.058307 11.025085 4.852181 6.793315 28 C 6.073749 10.007905 13.503531 7.428438 8.888772 29 C 6.290310 9.423213 12.245556 6.034652 7.973770 30 C 6.755956 10.316580 13.431544 7.228132 8.945359 31 C 8.189652 11.715505 14.696641 8.467239 10.207269 32 H 2.789401 2.388163 6.068942 3.304412 4.041781 33 H 3.266416 3.868707 7.410777 2.536665 2.078904 34 H 3.217475 2.282725 6.429196 3.350222 2.061178 35 H 4.400464 4.968937 6.901808 2.509197 5.191926 36 H 4.818618 3.952690 5.428863 3.121372 5.134178 37 H 3.891817 4.675997 7.063255 3.836998 5.915729 38 H 5.159585 4.537283 6.319983 0.973348 2.547325 39 H 6.418936 4.489454 4.494670 2.348243 3.909382 40 H 6.954118 2.580209 2.608369 5.832392 4.986638 41 H 8.326052 5.190393 2.590282 4.773604 5.423575 42 H 5.677797 2.970134 5.834066 4.872680 2.128585 43 H 2.451421 6.819080 11.090085 6.079138 6.630851 44 H 7.964972 5.998319 6.591661 4.683080 3.127525 45 H 4.424147 8.706191 12.639474 6.988168 8.073453 46 H 4.904786 7.434311 10.098650 3.923797 6.121294 47 H 6.774656 10.869789 14.500043 8.468453 9.801771 48 H 7.116454 9.900796 12.364543 6.202471 8.289225 6 7 8 9 10 6 N 0.000000 7 N 5.225439 0.000000 8 N 7.050269 2.253771 0.000000 9 N 7.614864 10.960912 13.052512 0.000000 10 C 3.212910 2.969901 4.411971 10.375054 0.000000 11 C 2.488290 4.469062 5.834433 10.046981 1.555570 12 C 3.591467 2.427744 3.601604 10.460653 1.547727 13 C 4.647702 3.294061 4.151066 11.797957 1.531821 14 C 2.992493 5.403143 6.895994 10.063028 2.546810 15 C 1.296341 4.946027 6.476625 8.869424 2.534463 16 C 5.514795 4.082704 4.243459 12.911779 2.561604 17 C 5.450041 3.618984 4.525402 12.160082 2.551318 18 C 1.380655 6.098944 7.853617 6.862625 4.405111 19 C 6.840179 4.972824 4.702781 14.201576 3.854647 20 C 6.787301 4.587848 4.959855 13.510341 3.842455 21 C 6.101936 2.198886 1.322851 12.519044 3.526182 22 C 2.315797 6.493486 7.948836 7.761807 4.760198 23 C 7.360925 5.157953 5.022126 14.445949 4.320771 24 C 2.460633 6.875654 8.792447 5.387740 5.527068 25 C 6.532801 1.321996 1.355529 12.113496 4.072704 26 C 3.739853 8.073595 9.903224 4.831538 6.815547 27 C 2.842070 6.699898 8.797610 4.832293 5.589371 28 C 4.878061 8.966196 10.884481 3.509093 7.921496 29 C 4.226365 7.747388 9.885681 3.508811 6.890437 30 C 5.071045 8.819369 10.875553 2.595988 7.952720 31 C 6.474992 9.979001 12.060946 1.158047 9.282910 32 H 3.328710 4.933699 5.913546 10.941318 2.140811 33 H 3.035571 2.721108 4.204850 9.490070 2.159684 34 H 3.997296 3.302533 3.914456 11.068217 2.200611 35 H 2.751939 5.337231 7.093672 9.272352 2.809934 36 H 4.032507 5.492112 6.787149 11.025430 2.769147 37 H 3.215167 6.409173 7.848744 10.085247 3.494352 38 H 3.798430 2.055018 4.152596 9.742284 1.936750 39 H 5.212523 3.575990 4.907044 11.446030 2.725052 40 H 7.583231 5.776677 5.184910 15.052252 4.715167 41 H 7.523279 5.202278 5.604316 13.909069 4.717950 42 H 6.401583 3.226319 2.155170 13.074866 3.916612 43 H 3.358696 7.324085 8.676475 7.724955 5.770659 44 H 7.265921 2.101911 2.150991 12.362641 4.910843 45 H 4.092491 8.464426 10.136168 5.635981 7.100394 46 H 2.469769 5.934739 8.094348 5.651521 4.806291 47 H 5.842817 9.923074 11.779221 3.488884 8.902561 48 H 4.861655 7.895949 10.097127 3.487789 7.224962 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059859 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840828 4.494069 17 C 3.548588 3.660852 1.395490 3.583347 4.888747 18 C 3.670975 4.425063 5.880443 4.269867 2.216360 19 C 4.441305 4.372698 2.449608 4.854231 5.829411 20 C 4.723096 4.816308 2.436798 4.643019 6.144929 21 C 4.797913 2.527942 3.431165 6.002949 5.393955 22 C 3.914108 4.506137 6.162235 4.777045 2.434727 23 C 5.056846 5.074201 2.788950 5.161950 6.512714 24 C 4.940059 5.572668 7.019698 5.312334 3.585327 25 C 5.598240 3.473855 4.010415 6.515955 6.180186 26 C 6.159288 6.718077 8.317131 6.569297 4.720260 27 C 5.225248 5.824704 7.024815 5.364674 4.127749 28 C 7.354408 7.857645 9.422494 7.643535 5.971439 29 C 6.588630 7.106430 8.299052 6.631705 5.513394 30 C 7.537523 8.025870 9.413647 7.669402 6.301427 31 C 8.921441 9.363843 10.722230 8.981406 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189736 2.642440 34 H 2.721663 1.089878 2.897596 4.203660 3.033423 35 H 2.160560 4.172269 3.510021 1.090488 2.737889 36 H 2.170087 4.239846 2.691069 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766345 3.750256 39 H 3.735102 3.917190 2.133568 3.577496 4.908417 40 H 5.159418 5.044436 3.426072 5.645905 6.479878 41 H 5.604075 5.735670 3.423559 5.339429 6.999091 42 H 4.942015 2.860816 3.752141 6.229887 5.528750 43 H 4.948869 5.363847 7.158920 5.825762 3.494292 44 H 6.457709 4.456949 4.797636 7.243133 7.037787 45 H 6.334164 6.888179 8.583653 6.863373 4.839145 46 H 4.580905 5.215654 6.173644 4.623091 3.727998 47 H 8.291592 8.765674 10.410314 8.612308 6.866426 48 H 7.060380 7.543575 8.550329 6.972318 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634368 6.767527 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402152 4.185291 6.870001 4.129249 4.805075 22 C 6.652198 7.247102 1.368375 8.007815 8.521451 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910927 7.745815 1.475049 9.258182 9.116978 25 C 4.534315 4.153487 7.384587 5.130853 4.785853 26 C 9.125836 9.106620 2.508050 10.487314 10.473694 27 C 8.099325 7.516242 2.484396 9.395454 8.888560 28 C 10.321830 10.101030 3.778910 11.674716 11.479464 29 C 9.422820 8.687780 3.763815 10.700592 10.047394 30 C 10.454177 9.913478 4.266661 11.770944 11.286170 31 C 11.808176 11.139185 5.704587 13.109492 12.500501 32 H 2.765965 3.846649 4.315004 3.985917 4.811555 33 H 4.123121 4.471001 3.659861 5.449165 5.722602 34 H 2.942019 4.210123 4.680896 4.229876 5.209931 35 H 4.551442 3.774426 4.071500 5.567594 4.933464 36 H 3.381180 2.958791 5.335360 4.156247 3.803232 37 H 4.574382 4.589651 4.290031 5.532065 5.540541 38 H 3.962680 2.851452 4.917952 5.012592 4.165490 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656491 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335575 4.693693 7.095124 3.997578 5.204935 43 H 7.567754 8.282182 2.213694 8.914864 9.544957 44 H 5.408562 4.672782 8.125201 5.877512 5.188410 45 H 9.249263 9.498273 2.735438 10.614104 10.840235 46 H 7.330652 6.551159 2.673434 8.581853 7.912475 47 H 11.257849 11.134432 4.655182 12.619677 12.511556 48 H 9.762011 8.771667 4.633878 10.984095 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837814 0.000000 23 C 4.756554 8.826140 0.000000 24 C 7.934579 2.536669 9.768391 0.000000 25 C 2.091530 7.702333 5.217799 8.162978 0.000000 26 C 9.018413 3.022557 11.072188 1.401369 9.328406 27 C 8.100320 3.766765 9.714151 1.400860 7.980634 28 C 10.094743 4.404357 12.174968 2.421965 10.202576 29 C 9.281132 4.948093 10.948985 2.422034 8.982075 30 C 10.212528 5.203011 12.118536 2.791751 10.044384 31 C 11.474879 6.616758 13.395559 4.229693 11.163347 32 H 4.769748 4.230483 4.838649 5.697222 5.924840 33 H 3.245722 3.817285 6.102043 4.692563 3.888682 34 H 2.642746 4.444870 5.188090 5.972097 4.134697 35 H 6.321335 4.870030 5.694102 4.863487 6.510868 36 H 5.984514 5.798458 4.302504 6.375352 6.461747 37 H 6.875136 4.677803 5.930645 5.330805 7.535791 38 H 3.770864 5.622289 5.056985 5.623114 3.251000 39 H 4.680500 7.217180 3.372257 7.354249 4.238034 40 H 4.581413 8.524509 2.163060 9.986855 5.829517 41 H 5.641850 9.388825 2.141541 9.781188 5.300076 42 H 1.081185 6.861991 4.882249 8.273785 3.152447 43 H 7.557579 1.079923 9.796760 2.941685 8.488377 44 H 3.135873 8.551681 5.751253 8.775035 1.080506 45 H 9.162987 2.726931 11.317274 2.161999 9.694889 46 H 7.454966 4.031109 8.803345 2.146696 7.218908 47 H 10.969190 5.068156 13.169611 3.406309 11.139338 48 H 9.610315 5.890342 11.100752 3.406711 9.086261 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805508 6.152552 8.075687 7.531569 8.391764 33 H 5.792727 4.971698 6.892170 6.216015 7.073061 34 H 7.002954 6.439708 8.235340 7.760985 8.568244 35 H 6.183871 4.662469 7.124311 5.845822 6.978316 36 H 7.651087 6.349429 8.708741 7.584970 8.678822 37 H 6.461446 5.534620 7.555074 6.775360 7.690704 38 H 6.962020 5.267259 7.824816 6.357216 7.560739 39 H 8.745051 6.945559 9.631532 8.025166 9.310939 40 H 11.157774 10.230838 12.393542 11.562811 12.578046 41 H 11.162445 9.422359 12.094512 10.502150 11.793639 42 H 9.287859 8.600880 10.443805 9.836381 10.691899 43 H 2.916090 4.304250 4.246766 5.302422 5.276891 44 H 9.947178 8.448699 10.720534 9.341189 10.442411 45 H 1.084503 3.404051 2.133948 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398692 3.329164 0.000000 34 H 9.946937 2.562136 1.782539 0.000000 35 H 8.226898 3.061649 4.269613 4.699688 0.000000 36 H 9.963392 2.502390 4.747986 4.521842 1.777480 37 H 9.003304 2.488096 4.909168 4.831488 1.774752 38 H 8.741216 4.038719 2.568014 3.507107 3.450682 39 H 10.467929 4.301061 4.513786 4.670730 3.444609 40 H 13.943086 4.520722 6.127513 4.696261 6.453726 41 H 12.943852 5.785756 6.577198 6.217359 5.484667 42 H 12.000946 4.678420 3.636456 2.534656 6.707178 43 H 6.618955 5.166569 4.632182 5.206710 5.932628 44 H 11.473265 6.864982 4.778306 5.186492 7.124819 45 H 4.587350 6.825801 5.997188 7.006959 6.639300 46 H 4.600700 5.592623 4.468145 5.939842 3.822079 47 H 2.674357 8.951051 7.786858 9.075403 8.139035 48 H 2.673183 8.067999 6.701689 8.300873 6.074202 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963818 4.801232 0.000000 39 H 3.095570 4.632685 2.389881 0.000000 40 H 4.975483 6.200918 5.988354 4.955792 0.000000 41 H 4.460486 6.230145 4.724755 2.501792 4.297665 42 H 6.205215 6.991477 4.582163 5.346226 4.212515 43 H 6.842709 5.654937 6.600617 8.272138 9.365423 44 H 7.148529 8.296894 3.768047 4.598898 6.604830 45 H 7.950826 6.661174 7.482079 9.248864 11.196749 46 H 5.533346 4.945301 4.345988 5.923674 9.468862 47 H 9.689021 8.460598 8.859076 10.691135 13.301387 48 H 7.840457 7.199087 6.449731 8.003791 11.902863 41 42 43 44 45 41 H 0.000000 42 H 6.127869 0.000000 43 H 10.431206 7.513240 0.000000 44 H 5.502915 4.168881 9.341035 0.000000 45 H 11.600604 9.310682 2.267053 10.392966 0.000000 46 H 8.400483 8.022861 4.774076 7.655357 4.295411 47 H 13.147645 11.271466 4.702732 11.667794 2.461253 48 H 10.446530 10.256063 6.322298 9.330877 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609127773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000650 -0.000003167 -0.000001964 2 9 0.000000513 -0.000002418 -0.000000135 3 9 -0.000000250 0.000001294 0.000000647 4 8 -0.000000329 0.000001406 0.000000663 5 7 -0.000000000 -0.000001147 0.000003059 6 7 0.000000202 -0.000000211 -0.000001406 7 7 -0.000000315 0.000000119 0.000003985 8 7 -0.000000034 -0.000001107 0.000005365 9 7 -0.000000504 0.000002762 -0.000001099 10 6 0.000000076 0.000000059 0.000000299 11 6 0.000000232 -0.000000452 -0.000001496 12 6 0.000000168 -0.000001348 0.000001449 13 6 -0.000000038 0.000000383 0.000000392 14 6 -0.000000020 0.000001003 -0.000002741 15 6 0.000000325 -0.000001104 -0.000001741 16 6 0.000000080 -0.000000894 0.000000264 17 6 -0.000000548 0.000001926 0.000000502 18 6 0.000000391 -0.000001070 -0.000001847 19 6 0.000000062 -0.000000602 0.000000158 20 6 -0.000000529 0.000002242 0.000000826 21 6 0.000000226 -0.000002076 0.000003877 22 6 0.000000759 -0.000002761 -0.000002039 23 6 -0.000000201 0.000000972 0.000000508 24 6 0.000000112 -0.000000310 -0.000001588 25 6 -0.000000382 0.000000079 0.000005231 26 6 0.000000193 -0.000001185 -0.000002059 27 6 -0.000000236 0.000001300 -0.000000883 28 6 0.000000197 -0.000000472 -0.000001636 29 6 -0.000000636 0.000002163 -0.000001034 30 6 -0.000000294 0.000001260 -0.000001285 31 6 -0.000000013 0.000002164 -0.000001364 32 1 0.000000390 -0.000001428 -0.000001924 33 1 0.000000192 -0.000001463 0.000001591 34 1 0.000000464 -0.000002601 0.000001022 35 1 -0.000000254 0.000002011 -0.000002404 36 1 -0.000000143 0.000001470 -0.000002699 37 1 0.000000112 0.000000669 -0.000004024 38 1 -0.000000444 0.000001541 0.000001885 39 1 -0.000000618 0.000002909 0.000000840 40 1 0.000000336 -0.000001593 0.000000072 41 1 -0.000000753 0.000003478 0.000001016 42 1 0.000000428 -0.000003123 0.000003470 43 1 0.000000902 -0.000003728 -0.000002027 44 1 -0.000000589 0.000001045 0.000006216 45 1 0.000000663 -0.000002413 -0.000002462 46 1 -0.000000313 0.000002001 -0.000000732 47 1 0.000000392 -0.000001021 -0.000002212 48 1 -0.000000623 0.000003438 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 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 0.000000368 RMS 0.000000072 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= -3.91D-11 DEPred=-5.33D-11 R= 7.34D-01 Trust test= 7.34D-01 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.22546005D-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: 0.49684 0.50316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 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-0.00000 -0.00000 3.14004 D98 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02108 0.00000 0.00000 -0.00000 0.00000 0.02108 D103 0.00804 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13519 -0.00000 -0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 0.00000 -0.00000 0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D111 3.12437 0.00000 -0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.702995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550555 2.613070 2 9 0 -3.555509 -0.924497 1.740372 3 9 0 -6.938733 -0.986775 -1.491340 4 8 0 -0.783483 0.306941 -1.221740 5 7 0 -2.203948 2.004666 0.784559 6 7 0 1.569244 -1.036890 0.238652 7 7 0 -1.994797 2.742638 -0.325220 8 7 0 -3.829922 3.466264 0.764810 9 7 0 8.696936 0.780165 -1.731245 10 6 0 -1.506685 -0.179440 -0.116628 11 6 0 -0.867545 -1.537786 0.291040 12 6 0 -1.387874 0.834096 1.047024 13 6 0 -2.976268 -0.397498 -0.489793 14 6 0 -0.783493 -2.491105 -0.903673 15 6 0 0.498766 -1.349434 0.899630 16 6 0 -3.934638 -0.764447 0.453129 17 6 0 -3.420279 -0.237470 -1.803048 18 6 0 2.669162 -0.932602 1.066609 19 6 0 -5.270055 -0.968574 0.152851 20 6 0 -4.752031 -0.433272 -2.158136 21 6 0 -3.306803 2.438558 1.412962 22 6 0 2.416284 -1.173645 2.389637 23 6 0 -5.651807 -0.795557 -1.168969 24 6 0 3.973954 -0.574158 0.479410 25 6 0 -2.993649 3.608029 -0.292550 26 6 0 5.158129 -0.666386 1.223090 27 6 0 4.034356 -0.132052 -0.848484 28 6 0 6.375399 -0.316915 0.660536 29 6 0 5.247177 0.218428 -1.422420 30 6 0 6.421057 0.127666 -0.666454 31 6 0 7.681726 0.489084 -1.256172 32 1 0 -1.519434 -1.969352 1.057734 33 1 0 -0.343566 1.144354 1.131956 34 1 0 -1.718985 0.407366 1.993650 35 1 0 -0.125215 -2.073254 -1.666060 36 1 0 -1.773567 -2.651015 -1.336573 37 1 0 -0.383515 -3.455326 -0.583055 38 1 0 -1.026600 1.241780 -1.341640 39 1 0 -2.695066 0.039487 -2.559112 40 1 0 -5.980301 -1.249147 0.920331 41 1 0 -5.093593 -0.310060 -3.178667 42 1 0 -3.674876 1.985492 2.323024 43 1 0 3.095588 -1.143306 3.228600 44 1 0 -3.115192 4.364808 -1.054130 45 1 0 5.135386 -1.024884 2.246374 46 1 0 3.117509 -0.064860 -1.422016 47 1 0 7.289594 -0.391486 1.238425 48 1 0 5.290851 0.562742 -2.449570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531220 4.239656 6.295514 0.000000 5 N 4.975505 3.364564 6.045381 2.987512 0.000000 6 N 2.561245 5.341432 8.682227 3.077979 4.877095 7 N 5.885784 4.488917 6.301656 2.864202 1.349057 8 N 7.045052 4.506197 5.880857 4.817520 2.186425 9 N 9.345236 12.848362 15.737019 9.505886 11.254241 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351363 2.387172 3.818180 12 C 3.569798 2.876113 6.369529 2.406340 1.450895 13 C 4.990129 2.363660 4.129343 2.416669 2.826808 14 C 3.953231 4.138757 6.363595 2.816066 5.007971 15 C 1.744558 4.162279 7.820784 2.981267 4.309048 16 C 5.225258 1.351425 3.585384 3.725969 3.282243 17 C 6.219611 3.611942 3.610836 2.754450 3.633503 18 C 2.535012 6.261035 9.942720 4.323629 5.696867 19 C 6.536646 2.337056 2.342687 4.862691 4.317432 20 C 7.373750 4.107473 2.352158 4.144168 4.593008 21 C 5.820238 3.388096 5.775708 4.225233 1.341433 22 C 1.715280 6.012149 10.129819 5.047047 5.833050 23 C 7.480530 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642355 11.096885 5.128689 6.701486 25 C 7.009123 4.999225 6.173573 4.079879 2.086759 26 C 4.698480 8.732794 12.401808 6.498255 7.843915 27 C 4.972887 8.058300 11.025085 4.852175 6.793293 28 C 6.073749 10.007904 13.503532 7.428441 8.888774 29 C 6.290309 9.423207 12.245557 6.034647 7.973748 30 C 6.755955 10.316576 13.431546 7.228131 8.945349 31 C 8.189651 11.715501 14.696642 8.467238 10.207258 32 H 2.789401 2.388162 6.068941 3.304412 4.041782 33 H 3.266417 3.868707 7.410777 2.536666 2.078904 34 H 3.217476 2.282724 6.429195 3.350221 2.061178 35 H 4.400464 4.968938 6.901811 2.509196 5.191926 36 H 4.818617 3.952692 5.428866 3.121371 5.134179 37 H 3.891815 4.675998 7.063258 3.836997 5.915730 38 H 5.159588 4.537283 6.319983 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348243 3.909381 40 H 6.954114 2.580209 2.608369 5.832392 4.986640 41 H 8.326052 5.190393 2.590281 4.773605 5.423575 42 H 5.677795 2.970146 5.834081 4.872684 2.128585 43 H 2.451421 6.819076 11.090083 6.079140 6.630848 44 H 7.964973 5.998322 6.591666 4.683081 3.127525 45 H 4.424148 8.706192 12.639474 6.988174 8.073468 46 H 4.904784 7.434302 10.098650 3.923784 6.121259 47 H 6.774657 10.869789 14.500044 8.468458 9.801779 48 H 7.116453 9.900788 12.364544 6.202462 8.289195 6 7 8 9 10 6 N 0.000000 7 N 5.225436 0.000000 8 N 7.050266 2.253771 0.000000 9 N 7.614865 10.960901 13.052494 0.000000 10 C 3.212909 2.969900 4.411975 10.375052 0.000000 11 C 2.488290 4.469061 5.834437 10.046981 1.555570 12 C 3.591463 2.427744 3.601604 10.460645 1.547727 13 C 4.647702 3.294059 4.151074 11.797957 1.531821 14 C 2.992494 5.403141 6.896000 10.063032 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534463 16 C 5.514794 4.082702 4.243469 12.911777 2.561604 17 C 5.450042 3.618981 4.525412 12.160084 2.551318 18 C 1.380655 6.098942 7.853611 6.862625 4.405110 19 C 6.840178 4.972822 4.702794 14.201575 3.854647 20 C 6.787302 4.587846 4.959867 13.510343 3.842455 21 C 6.101932 2.198886 1.322852 12.519027 3.526186 22 C 2.315797 6.493486 7.948831 7.761806 4.760198 23 C 7.360926 5.157951 5.022139 14.445950 4.320771 24 C 2.460633 6.875649 8.792437 5.387740 5.527067 25 C 6.532798 1.321996 1.355529 12.113482 4.072705 26 C 3.739851 8.073603 9.903226 4.831538 6.815548 27 C 2.842072 6.699876 8.797583 4.832293 5.589364 28 C 4.878060 8.966201 10.884479 3.509093 7.921497 29 C 4.226366 7.747365 9.885653 3.508811 6.890431 30 C 5.071045 8.819360 10.875538 2.595989 7.952717 31 C 6.474993 9.978992 12.060930 1.158047 9.282908 32 H 3.328710 4.933698 5.913551 10.941319 2.140811 33 H 3.035566 2.721110 4.204848 9.490059 2.159684 34 H 3.997293 3.302533 3.914455 11.068208 2.200610 35 H 2.751940 5.337229 7.093677 9.272357 2.809934 36 H 4.032508 5.492110 6.787158 11.025434 2.769147 37 H 3.215168 6.409171 7.848750 10.085253 3.494352 38 H 3.798430 2.055015 4.152598 9.742281 1.936750 39 H 5.212525 3.575986 4.907052 11.446033 2.725052 40 H 7.583230 5.776676 5.184922 15.052250 4.715167 41 H 7.523281 5.202275 5.604329 13.909073 4.717950 42 H 6.401578 3.226319 2.155171 13.074848 3.916617 43 H 3.358696 7.324085 8.676468 7.724953 5.770659 44 H 7.265919 2.101911 2.150991 12.362626 4.910844 45 H 4.092488 8.464445 10.136182 5.635982 7.100398 46 H 2.469774 5.934701 8.094309 5.651522 4.806280 47 H 5.842816 9.923086 11.779227 3.488884 8.902564 48 H 4.861658 7.895916 10.097088 3.487790 7.224953 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494068 17 C 3.548588 3.660852 1.395491 3.583349 4.888747 18 C 3.670975 4.425059 5.880442 4.269867 2.216359 19 C 4.441304 4.372698 2.449608 4.854233 5.829410 20 C 4.723097 4.816308 2.436798 4.643021 6.144929 21 C 4.797916 2.527943 3.431173 6.002955 5.393955 22 C 3.914108 4.506135 6.162235 4.777045 2.434727 23 C 5.056846 5.074201 2.788950 5.161952 6.512713 24 C 4.940059 5.572663 7.019697 5.312335 3.585327 25 C 5.598241 3.473855 4.010418 6.515957 6.180186 26 C 6.159286 6.718081 8.317132 6.569291 4.720259 27 C 5.225251 5.824687 7.024811 5.364685 4.127750 28 C 7.354406 7.857646 9.422495 7.643532 5.971438 29 C 6.588631 7.106413 8.299048 6.631715 5.513394 30 C 7.537523 8.025862 9.413646 7.669405 6.301427 31 C 8.921441 9.363835 10.722230 8.981410 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897595 4.203660 3.033422 35 H 2.160560 4.172268 3.510023 1.090488 2.737889 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722417 38 H 3.227527 2.449988 2.685904 3.766344 3.750257 39 H 3.735102 3.917189 2.133568 3.577497 4.908418 40 H 5.159417 5.044436 3.426072 5.645907 6.479876 41 H 5.604075 5.735670 3.423559 5.339431 6.999092 42 H 4.942020 2.860816 3.752151 6.229895 5.528750 43 H 4.948869 5.363845 7.158919 5.825763 3.494292 44 H 6.457710 4.456950 4.797638 7.243135 7.037786 45 H 6.334160 6.888191 8.583656 6.863360 4.839142 46 H 4.580909 5.215626 6.173638 4.623111 3.728000 47 H 8.291590 8.765680 10.410317 8.612300 6.866425 48 H 7.060383 7.543552 8.550324 6.972334 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767528 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402161 4.185299 6.869995 4.129260 4.805085 22 C 6.652196 7.247103 1.368375 8.007813 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910925 7.745816 1.475049 9.258180 9.116979 25 C 4.534318 4.153490 7.384583 5.130857 4.785858 26 C 9.125835 9.106622 2.508050 10.487313 10.473696 27 C 8.099320 7.516242 2.484395 9.395451 8.888561 28 C 10.321829 10.101032 3.778910 11.674716 11.479466 29 C 9.422816 8.687779 3.763815 10.700589 10.047395 30 C 10.454174 9.913479 4.266661 11.770943 11.286171 31 C 11.808174 11.139186 5.704587 13.109491 12.500504 32 H 2.765964 3.846648 4.315004 3.985916 4.811554 33 H 4.123121 4.471001 3.659856 5.449165 5.722602 34 H 2.942018 4.210122 4.680892 4.229875 5.209930 35 H 4.551444 3.774429 4.071500 5.567596 4.933467 36 H 3.381184 2.958794 5.335360 4.156250 3.803235 37 H 4.574383 4.589653 4.290031 5.532067 5.540543 38 H 3.962680 2.851452 4.917953 5.012592 4.165489 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335588 4.693704 7.095116 3.997593 5.204948 43 H 7.567751 8.282183 2.213693 8.914861 9.544957 44 H 5.408565 4.672785 8.125198 5.877516 5.188414 45 H 9.249264 9.498275 2.735438 10.614104 10.840236 46 H 7.330646 6.551156 2.673433 8.581849 7.912475 47 H 11.257850 11.134436 4.655182 12.619678 12.511559 48 H 9.762006 8.771666 4.633878 10.984091 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837808 0.000000 23 C 4.756565 8.826138 0.000000 24 C 7.934570 2.536669 9.768391 0.000000 25 C 2.091530 7.702331 5.217804 8.162971 0.000000 26 C 9.018414 3.022558 11.072188 1.401369 9.328412 27 C 8.100295 3.766763 9.714150 1.400860 7.980609 28 C 10.094741 4.404358 12.174969 2.421965 10.202579 29 C 9.281106 4.948091 10.948984 2.422034 8.982049 30 C 10.212514 5.203010 12.118536 2.791751 10.044373 31 C 11.474864 6.616758 13.395560 4.229693 11.163334 32 H 4.769753 4.230483 4.838648 5.697222 5.924842 33 H 3.245720 3.817284 6.102043 4.692556 3.888682 34 H 2.642745 4.444868 5.188089 5.972091 4.134696 35 H 6.321339 4.870030 5.694105 4.863489 6.510869 36 H 5.984523 5.798458 4.302507 6.375354 6.461750 37 H 6.875141 4.677803 5.930647 5.330807 7.535793 38 H 3.770866 5.622291 5.056985 5.623113 3.251000 39 H 4.680506 7.217181 3.372257 7.354251 4.238036 40 H 4.581424 8.524505 2.163060 9.986852 5.829522 41 H 5.641860 9.388825 2.141541 9.781191 5.300081 42 H 1.081185 6.861984 4.882264 8.273774 3.152447 43 H 7.557572 1.079923 9.796758 2.941683 8.488374 44 H 3.135873 8.551680 5.751258 8.775028 1.080506 45 H 9.162999 2.726934 11.317274 2.161999 9.694907 46 H 7.454930 4.031106 8.803343 2.146696 7.218868 47 H 10.969195 5.068157 13.169612 3.406309 11.139349 48 H 9.610281 5.890340 11.100752 3.406711 9.086224 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805505 6.152554 8.075685 7.531571 8.391764 33 H 5.792731 4.971675 6.892172 6.215994 7.073052 34 H 7.002957 6.439692 8.235340 7.760969 8.568236 35 H 6.183866 4.662481 7.124308 5.845833 6.978320 36 H 7.651081 6.349439 8.708738 7.584980 8.678825 37 H 6.461437 5.534636 7.555068 6.775375 7.690709 38 H 6.962027 5.267247 7.824821 6.357205 7.560736 39 H 8.745055 6.945559 9.631536 8.025167 9.310942 40 H 11.157773 10.230834 12.393541 11.562808 12.578044 41 H 11.162448 9.422361 12.094515 10.502153 11.793642 42 H 9.287857 8.600856 10.443801 9.836356 10.691883 43 H 2.916092 4.304246 4.246767 5.302418 5.276889 44 H 9.947185 8.448673 10.720537 9.341163 10.442400 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398682 3.329164 0.000000 34 H 9.946929 2.562137 1.782539 0.000000 35 H 8.226902 3.061649 4.269610 4.699687 0.000000 36 H 9.963396 2.502390 4.747985 4.521843 1.777480 37 H 9.003310 2.488096 4.909166 4.831488 1.774752 38 H 8.741213 4.038719 2.568015 3.507107 3.450681 39 H 10.467932 4.301061 4.513786 4.670729 3.444612 40 H 13.943084 4.520720 6.127512 4.696260 6.453728 41 H 12.943856 5.785755 6.577199 6.217358 5.484671 42 H 12.000930 4.678427 3.636452 2.534655 6.707184 43 H 6.618953 5.166569 4.632180 5.206708 5.932628 44 H 11.473252 6.864983 4.778306 5.186492 7.124820 45 H 4.587350 6.825797 5.997202 7.006969 6.639288 46 H 4.600700 5.592628 4.468110 5.939818 3.822102 47 H 2.674358 8.951049 7.786865 9.075408 8.139028 48 H 2.673183 8.068002 6.701661 8.300853 6.074219 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801231 0.000000 39 H 3.095572 4.632687 2.389880 0.000000 40 H 4.975486 6.200920 5.988354 4.955792 0.000000 41 H 4.460488 6.230148 4.724755 2.501792 4.297665 42 H 6.205226 6.991485 4.582165 5.346234 4.212531 43 H 6.842709 5.654937 6.600619 8.272139 9.365419 44 H 7.148532 8.296895 3.768047 4.598900 6.604834 45 H 7.950814 6.661155 7.482091 9.248868 11.196748 46 H 5.533365 4.945330 4.345965 5.923673 9.468858 47 H 9.689013 8.460586 8.859085 10.691139 13.301386 48 H 7.840472 7.199110 6.449713 8.003791 11.902859 41 42 43 44 45 41 H 0.000000 42 H 6.127881 0.000000 43 H 10.431206 7.513231 0.000000 44 H 5.502919 4.168881 9.341033 0.000000 45 H 11.600605 9.310690 2.267061 10.392985 0.000000 46 H 8.400484 8.022828 4.774071 7.655316 4.295411 47 H 13.147648 11.271468 4.702735 11.667807 2.461253 48 H 10.446533 10.256030 6.322293 9.330837 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6608748921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2135 1083. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000834 -0.000003113 -0.000002009 2 9 0.000000481 -0.000002410 -0.000000156 3 9 -0.000000351 0.000001263 0.000000614 4 8 -0.000000331 0.000001381 0.000000669 5 7 0.000000121 -0.000001084 0.000003144 6 7 0.000000145 -0.000000145 -0.000001633 7 7 -0.000000355 0.000000284 0.000003977 8 7 -0.000000113 -0.000001285 0.000005243 9 7 -0.000000522 0.000002729 -0.000001094 10 6 -0.000000108 -0.000000034 0.000000250 11 6 0.000000126 -0.000000422 -0.000001602 12 6 0.000000192 -0.000001447 0.000001502 13 6 -0.000000147 0.000000304 0.000000292 14 6 -0.000000060 0.000001031 -0.000002752 15 6 0.000000291 -0.000001111 -0.000001591 16 6 0.000000245 -0.000000863 0.000000057 17 6 -0.000000300 0.000001908 0.000000841 18 6 0.000000278 -0.000001127 -0.000001604 19 6 0.000000177 -0.000000611 0.000000331 20 6 -0.000000497 0.000002267 0.000000699 21 6 0.000000135 -0.000002035 0.000003936 22 6 0.000000671 -0.000002817 -0.000001880 23 6 -0.000000267 0.000001005 0.000000547 24 6 0.000000213 -0.000000311 -0.000001587 25 6 -0.000000257 0.000000122 0.000005258 26 6 0.000000425 -0.000001102 -0.000001986 27 6 -0.000000184 0.000001326 -0.000001128 28 6 0.000000160 -0.000000321 -0.000001926 29 6 -0.000000276 0.000002098 -0.000000906 30 6 -0.000000192 0.000001266 -0.000001348 31 6 -0.000000405 0.000002105 -0.000001177 32 1 0.000000432 -0.000001427 -0.000001925 33 1 0.000000202 -0.000001419 0.000001598 34 1 0.000000471 -0.000002568 0.000001034 35 1 -0.000000260 0.000002005 -0.000002398 36 1 -0.000000128 0.000001485 -0.000002697 37 1 0.000000112 0.000000653 -0.000004022 38 1 -0.000000421 0.000001541 0.000001872 39 1 -0.000000663 0.000002903 0.000000817 40 1 0.000000299 -0.000001602 0.000000063 41 1 -0.000000785 0.000003486 0.000000971 42 1 0.000000426 -0.000003141 0.000003454 43 1 0.000000867 -0.000003752 -0.000002094 44 1 -0.000000605 0.000001033 0.000006217 45 1 0.000000628 -0.000002369 -0.000002409 46 1 -0.000000365 0.000001937 -0.000000761 47 1 0.000000321 -0.000000972 -0.000002183 48 1 -0.000000660 0.000003352 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000031 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -3.14D-11 DEPred=-2.70D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.71516120D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71282 0.28718 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 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 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 0.00000 1.92839 A15 1.94104 0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 0.00000 1.92103 A19 1.91103 -0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 -0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 -0.00000 0.00000 0.00000 2.07455 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 0.00000 -0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 0.00000 0.00000 -0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 0.00000 -0.00000 2.09232 A45 2.00345 0.00000 -0.00000 0.00000 0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 -0.00000 0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 -0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 0.00000 -0.00000 0.00000 0.00000 2.12465 A53 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 -0.00000 0.00000 -0.00000 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3.13973 0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 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 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.914539D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550558 2.613070 2 9 0 -3.555510 -0.924498 1.740373 3 9 0 -6.938734 -0.986772 -1.491340 4 8 0 -0.783483 0.306940 -1.221740 5 7 0 -2.203947 2.004666 0.784559 6 7 0 1.569244 -1.036890 0.238652 7 7 0 -1.994793 2.742640 -0.325217 8 7 0 -3.829923 3.466262 0.764806 9 7 0 8.696935 0.780167 -1.731246 10 6 0 -1.506685 -0.179440 -0.116628 11 6 0 -0.867546 -1.537787 0.291040 12 6 0 -1.387874 0.834096 1.047025 13 6 0 -2.976268 -0.397498 -0.489793 14 6 0 -0.783493 -2.491105 -0.903673 15 6 0 0.498766 -1.349435 0.899630 16 6 0 -3.934638 -0.764447 0.453130 17 6 0 -3.420279 -0.237469 -1.803048 18 6 0 2.669162 -0.932603 1.066610 19 6 0 -5.270055 -0.968573 0.152852 20 6 0 -4.752031 -0.433270 -2.158136 21 6 0 -3.306804 2.438556 1.412959 22 6 0 2.416285 -1.173649 2.389637 23 6 0 -5.651808 -0.795554 -1.168969 24 6 0 3.973954 -0.574158 0.479410 25 6 0 -2.993646 3.608030 -0.292549 26 6 0 5.158128 -0.666381 1.223092 27 6 0 4.034356 -0.132056 -0.848486 28 6 0 6.375398 -0.316910 0.660537 29 6 0 5.247177 0.218424 -1.422422 30 6 0 6.421057 0.127668 -0.666454 31 6 0 7.681725 0.489086 -1.256173 32 1 0 -1.519434 -1.969352 1.057734 33 1 0 -0.343566 1.144353 1.131957 34 1 0 -1.718986 0.407366 1.993650 35 1 0 -0.125215 -2.073254 -1.666060 36 1 0 -1.773567 -2.651014 -1.336574 37 1 0 -0.383517 -3.455327 -0.583055 38 1 0 -1.026599 1.241780 -1.341639 39 1 0 -2.695066 0.039488 -2.559111 40 1 0 -5.980301 -1.249146 0.920331 41 1 0 -5.093593 -0.310057 -3.178667 42 1 0 -3.674881 1.985488 2.323020 43 1 0 3.095590 -1.143312 3.228599 44 1 0 -3.115188 4.364809 -1.054129 45 1 0 5.135385 -1.024876 2.246376 46 1 0 3.117509 -0.064869 -1.422018 47 1 0 7.289593 -0.391476 1.238427 48 1 0 5.290851 0.562735 -2.449573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531221 4.239656 6.295513 0.000000 5 N 4.975507 3.364565 6.045380 2.987512 0.000000 6 N 2.561245 5.341432 8.682227 3.077978 4.877094 7 N 5.885785 4.488919 6.301659 2.864203 1.349057 8 N 7.045055 4.506196 5.880851 4.817518 2.186425 9 N 9.345237 12.848362 15.737018 9.505885 11.254239 10 C 3.802579 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387171 3.818180 12 C 3.569800 2.876113 6.369528 2.406341 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953231 4.138757 6.363596 2.816065 5.007971 15 C 1.744557 4.162280 7.820784 2.981267 4.309048 16 C 5.225259 1.351425 3.585384 3.725968 3.282244 17 C 6.219612 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261035 9.942721 4.323629 5.696867 19 C 6.536647 2.337056 2.342687 4.862691 4.317433 20 C 7.373751 4.107473 2.352159 4.144167 4.593008 21 C 5.820242 3.388094 5.775702 4.225231 1.341433 22 C 1.715280 6.012150 10.129820 5.047048 5.833052 23 C 7.480531 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642355 11.096885 5.128689 6.701486 25 C 7.009125 4.999226 6.173574 4.079878 2.086759 26 C 4.698480 8.732794 12.401809 6.498254 7.843912 27 C 4.972887 8.058301 11.025085 4.852176 6.793294 28 C 6.073749 10.007904 13.503532 7.428440 8.888771 29 C 6.290310 9.423207 12.245557 6.034647 7.973749 30 C 6.755955 10.316576 13.431545 7.228130 8.945348 31 C 8.189651 11.715501 14.696642 8.467237 10.207256 32 H 2.789401 2.388163 6.068942 3.304411 4.041782 33 H 3.266419 3.868707 7.410777 2.536667 2.078904 34 H 3.217478 2.282724 6.429194 3.350222 2.061178 35 H 4.400463 4.968938 6.901812 2.509196 5.191926 36 H 4.818617 3.952692 5.428867 3.121370 5.134179 37 H 3.891814 4.675998 7.063258 3.836997 5.915730 38 H 5.159588 4.537284 6.319984 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348242 3.909381 40 H 6.954116 2.580209 2.608369 5.832392 4.986640 41 H 8.326053 5.190393 2.590282 4.773604 5.423574 42 H 5.677799 2.970142 5.834072 4.872682 2.128586 43 H 2.451421 6.819078 11.090084 6.079141 6.630851 44 H 7.964975 5.998324 6.591668 4.683080 3.127525 45 H 4.424148 8.706191 12.639474 6.988173 8.073464 46 H 4.904784 7.434303 10.098650 3.923785 6.121262 47 H 6.774657 10.869789 14.500044 8.468457 9.801775 48 H 7.116453 9.900788 12.364543 6.202462 8.289196 6 7 8 9 10 6 N 0.000000 7 N 5.225433 0.000000 8 N 7.050264 2.253771 0.000000 9 N 7.614865 10.960897 13.052492 0.000000 10 C 3.212908 2.969901 4.411974 10.375051 0.000000 11 C 2.488290 4.469062 5.834436 10.046981 1.555570 12 C 3.591462 2.427744 3.601604 10.460644 1.547727 13 C 4.647702 3.294062 4.151071 11.797956 1.531821 14 C 2.992494 5.403142 6.895998 10.063032 2.546810 15 C 1.296341 4.946025 6.476625 8.869424 2.534463 16 C 5.514794 4.082706 4.243467 12.911776 2.561604 17 C 5.450041 3.618984 4.525407 12.160082 2.551318 18 C 1.380655 6.098940 7.853611 6.862625 4.405110 19 C 6.840178 4.972826 4.702790 14.201574 3.854647 20 C 6.787302 4.587849 4.959862 13.510342 3.842455 21 C 6.101932 2.198886 1.322852 12.519027 3.526184 22 C 2.315797 6.493486 7.948834 7.761806 4.760199 23 C 7.360926 5.157954 5.022134 14.445950 4.320771 24 C 2.460633 6.875647 8.792437 5.387740 5.527066 25 C 6.532796 1.321996 1.355529 12.113477 4.072706 26 C 3.739851 8.073597 9.903224 4.831538 6.815548 27 C 2.842071 6.699875 8.797585 4.832293 5.589364 28 C 4.878060 8.966195 10.884477 3.509093 7.921496 29 C 4.226366 7.747364 9.885654 3.508811 6.890431 30 C 5.071045 8.819356 10.875537 2.595989 7.952717 31 C 6.474993 9.978987 12.060928 1.158047 9.282907 32 H 3.328710 4.933700 5.913550 10.941319 2.140811 33 H 3.035565 2.721109 4.204849 9.490059 2.159684 34 H 3.997293 3.302533 3.914455 11.068208 2.200610 35 H 2.751939 5.337230 7.093675 9.272356 2.809934 36 H 4.032508 5.492112 6.787155 11.025434 2.769147 37 H 3.215170 6.409172 7.848748 10.085254 3.494352 38 H 3.798428 2.055016 4.152597 9.742278 1.936750 39 H 5.212524 3.575989 4.907047 11.446032 2.725052 40 H 7.583230 5.776679 5.184919 15.052250 4.715167 41 H 7.523281 5.202278 5.604322 13.909072 4.717950 42 H 6.401578 3.226319 2.155171 13.074850 3.916614 43 H 3.358696 7.324086 8.676473 7.724953 5.770660 44 H 7.265916 2.101911 2.150991 12.362620 4.910845 45 H 4.092489 8.464438 10.136179 5.635982 7.100397 46 H 2.469772 5.934704 8.094313 5.651522 4.806281 47 H 5.842816 9.923079 11.779223 3.488884 8.902563 48 H 4.861657 7.895916 10.097090 3.487790 7.224953 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494068 17 C 3.548588 3.660851 1.395490 3.583349 4.888747 18 C 3.670975 4.425059 5.880442 4.269867 2.216359 19 C 4.441305 4.372698 2.449608 4.854234 5.829411 20 C 4.723097 4.816308 2.436797 4.643022 6.144930 21 C 4.797915 2.527942 3.431169 6.002953 5.393955 22 C 3.914108 4.506137 6.162235 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161953 6.512714 24 C 4.940059 5.572663 7.019697 5.312335 3.585327 25 C 5.598241 3.473855 4.010419 6.515957 6.180185 26 C 6.159287 6.718079 8.317131 6.569293 4.720259 27 C 5.225250 5.824688 7.024811 5.364683 4.127750 28 C 7.354407 7.857645 9.422495 7.643533 5.971438 29 C 6.588631 7.106414 8.299048 6.631714 5.513394 30 C 7.537523 8.025861 9.413645 7.669405 6.301427 31 C 8.921441 9.363834 10.722229 8.981410 7.721564 32 H 1.095001 2.806554 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897594 4.203660 3.033423 35 H 2.160560 4.172268 3.510024 1.090488 2.737888 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685905 3.766344 3.750256 39 H 3.735102 3.917189 2.133568 3.577497 4.908418 40 H 5.159418 5.044436 3.426072 5.645907 6.479877 41 H 5.604075 5.735669 3.423559 5.339431 6.999092 42 H 4.942017 2.860816 3.752146 6.229892 5.528750 43 H 4.948869 5.363847 7.158920 5.825762 3.494292 44 H 6.457710 4.456949 4.797640 7.243135 7.037786 45 H 6.334161 6.888188 8.583655 6.863363 4.839142 46 H 4.580908 5.215629 6.173638 4.623108 3.727999 47 H 8.291591 8.765677 10.410316 8.612302 6.866425 48 H 7.060383 7.543554 8.550324 6.972331 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767528 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402158 4.185294 6.869996 4.129256 4.805079 22 C 6.652197 7.247103 1.368375 8.007814 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910925 7.745815 1.475049 9.258181 9.116979 25 C 4.534320 4.153490 7.384582 5.130859 4.785858 26 C 9.125835 9.106622 2.508050 10.487313 10.473695 27 C 8.099321 7.516241 2.484395 9.395451 8.888561 28 C 10.321829 10.101032 3.778910 11.674715 11.479465 29 C 9.422816 8.687779 3.763815 10.700589 10.047394 30 C 10.454174 9.913478 4.266661 11.770943 11.286171 31 C 11.808174 11.139185 5.704587 13.109490 12.500503 32 H 2.765964 3.846649 4.315004 3.985917 4.811554 33 H 4.123121 4.471001 3.659856 5.449165 5.722602 34 H 2.942017 4.210122 4.680893 4.229875 5.209929 35 H 4.551445 3.774430 4.071500 5.567597 4.933469 36 H 3.381184 2.958793 5.335360 4.156251 3.803235 37 H 4.574383 4.589653 4.290032 5.532067 5.540543 38 H 3.962681 2.851453 4.917952 5.012593 4.165490 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335582 4.693697 7.095118 3.997585 5.204940 43 H 7.567752 8.282184 2.213693 8.914862 9.544958 44 H 5.408568 4.672786 8.125196 5.877519 5.188416 45 H 9.249264 9.498275 2.735438 10.614104 10.840236 46 H 7.330646 6.551156 2.673433 8.581849 7.912474 47 H 11.257849 11.134435 4.655182 12.619678 12.511558 48 H 9.762006 8.771665 4.633878 10.984091 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837812 0.000000 23 C 4.756560 8.826139 0.000000 24 C 7.934570 2.536669 9.768391 0.000000 25 C 2.091530 7.702332 5.217805 8.162969 0.000000 26 C 9.018413 3.022558 11.072188 1.401369 9.328407 27 C 8.100298 3.766764 9.714150 1.400860 7.980609 28 C 10.094740 4.404358 12.174969 2.421965 10.202573 29 C 9.281108 4.948092 10.948984 2.422034 8.982049 30 C 10.212514 5.203010 12.118536 2.791751 10.044369 31 C 11.474863 6.616758 13.395559 4.229693 11.163330 32 H 4.769752 4.230483 4.838649 5.697222 5.924842 33 H 3.245721 3.817285 6.102043 4.692555 3.888682 34 H 2.642745 4.444871 5.188088 5.972092 4.134697 35 H 6.321337 4.870029 5.694106 4.863488 6.510869 36 H 5.984519 5.798458 4.302507 6.375354 6.461750 37 H 6.875139 4.677802 5.930647 5.330808 7.535793 38 H 3.770865 5.622291 5.056986 5.623111 3.251000 39 H 4.680502 7.217181 3.372257 7.354250 4.238035 40 H 4.581420 8.524507 2.163060 9.986853 5.829523 41 H 5.641854 9.388826 2.141541 9.781190 5.300080 42 H 1.081185 6.861988 4.882255 8.273776 3.152447 43 H 7.557577 1.079923 9.796759 2.941684 8.488376 44 H 3.135873 8.551680 5.751259 8.775026 1.080506 45 H 9.162997 2.726933 11.317274 2.161999 9.694901 46 H 7.454934 4.031107 8.803343 2.146696 7.218871 47 H 10.969192 5.068157 13.169612 3.406309 11.139342 48 H 9.610283 5.890340 11.100751 3.406711 9.086224 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805506 6.152553 8.075686 7.531571 8.391764 33 H 5.792728 4.971677 6.892169 6.215995 7.073051 34 H 7.002956 6.439694 8.235339 7.760971 8.568237 35 H 6.183866 4.662479 7.124308 5.845831 6.978319 36 H 7.651082 6.349437 8.708739 7.584978 8.678825 37 H 6.461441 5.534635 7.555072 6.775374 7.690710 38 H 6.962023 5.267247 7.824818 6.357204 7.560733 39 H 8.745054 6.945559 9.631535 8.025166 9.310940 40 H 11.157773 10.230834 12.393541 11.562808 12.578044 41 H 11.162447 9.422361 12.094514 10.502152 11.793641 42 H 9.287858 8.600859 10.443802 9.836359 10.691885 43 H 2.916092 4.304247 4.246767 5.302419 5.276889 44 H 9.947179 8.448672 10.720531 9.341161 10.442395 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398681 3.329164 0.000000 34 H 9.946929 2.562137 1.782539 0.000000 35 H 8.226902 3.061649 4.269610 4.699687 0.000000 36 H 9.963396 2.502391 4.747985 4.521843 1.777480 37 H 9.003311 2.488095 4.909167 4.831489 1.774752 38 H 8.741210 4.038719 2.568015 3.507107 3.450681 39 H 10.467931 4.301061 4.513786 4.670728 3.444612 40 H 13.943084 4.520721 6.127512 4.696260 6.453729 41 H 12.943854 5.785756 6.577199 6.217357 5.484672 42 H 12.000931 4.678425 3.636454 2.534656 6.707181 43 H 6.618954 5.166569 4.632182 5.206711 5.932627 44 H 11.473246 6.864984 4.778306 5.186492 7.124820 45 H 4.587350 6.825798 5.997198 7.006967 6.639290 46 H 4.600700 5.592627 4.468115 5.939822 3.822098 47 H 2.674358 8.951050 7.786862 9.075406 8.139029 48 H 2.673183 8.068002 6.701664 8.300855 6.074216 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963816 4.801231 0.000000 39 H 3.095571 4.632687 2.389881 0.000000 40 H 4.975487 6.200920 5.988355 4.955792 0.000000 41 H 4.460488 6.230148 4.724755 2.501792 4.297665 42 H 6.205221 6.991482 4.582163 5.346228 4.212523 43 H 6.842709 5.654936 6.600619 8.272140 9.365420 44 H 7.148531 8.296895 3.768047 4.598900 6.604837 45 H 7.950817 6.661160 7.482087 9.248867 11.196749 46 H 5.533361 4.945326 4.345966 5.923673 9.468858 47 H 9.689015 8.460590 8.859080 10.691138 13.301386 48 H 7.840469 7.199108 6.449713 8.003790 11.902859 41 42 43 44 45 41 H 0.000000 42 H 6.127872 0.000000 43 H 10.431207 7.513238 0.000000 44 H 5.502919 4.168881 9.341034 0.000000 45 H 11.600605 9.310690 2.267059 10.392978 0.000000 46 H 8.400484 8.022832 4.774072 7.655318 4.295411 47 H 13.147648 11.271468 4.702734 11.667798 2.461253 48 H 10.446532 10.256034 6.322295 9.330837 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609058691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2631 2174. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 2 cycles NFock= 2 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 0.000000886 -0.000003145 -0.000001958 2 9 0.000000491 -0.000002423 -0.000000163 3 9 -0.000000362 0.000001266 0.000000605 4 8 -0.000000308 0.000001476 0.000000711 5 7 0.000000110 -0.000001140 0.000003052 6 7 0.000000104 -0.000000198 -0.000001685 7 7 -0.000000351 0.000000249 0.000003962 8 7 -0.000000026 -0.000001155 0.000005381 9 7 -0.000000539 0.000002748 -0.000001073 10 6 -0.000000192 -0.000000018 0.000000231 11 6 0.000000116 -0.000000411 -0.000001615 12 6 0.000000205 -0.000001472 0.000001470 13 6 -0.000000203 0.000000329 0.000000375 14 6 -0.000000046 0.000001031 -0.000002739 15 6 0.000000339 -0.000001116 -0.000001633 16 6 0.000000320 -0.000000804 -0.000000015 17 6 -0.000000289 0.000001913 0.000000873 18 6 0.000000290 -0.000001197 -0.000001530 19 6 0.000000173 -0.000000616 0.000000348 20 6 -0.000000448 0.000002284 0.000000664 21 6 0.000000118 -0.000001986 0.000003935 22 6 0.000000606 -0.000002738 -0.000001887 23 6 -0.000000295 0.000000961 0.000000571 24 6 0.000000223 -0.000000304 -0.000001581 25 6 -0.000000335 -0.000000020 0.000005182 26 6 0.000000435 -0.000001140 -0.000001967 27 6 -0.000000199 0.000001368 -0.000001151 28 6 0.000000174 -0.000000358 -0.000001919 29 6 -0.000000326 0.000002139 -0.000000930 30 6 -0.000000230 0.000001262 -0.000001290 31 6 -0.000000289 0.000002089 -0.000001249 32 1 0.000000428 -0.000001428 -0.000001915 33 1 0.000000195 -0.000001417 0.000001585 34 1 0.000000480 -0.000002576 0.000001035 35 1 -0.000000264 0.000001999 -0.000002395 36 1 -0.000000116 0.000001480 -0.000002684 37 1 0.000000120 0.000000651 -0.000004022 38 1 -0.000000423 0.000001523 0.000001870 39 1 -0.000000684 0.000002899 0.000000808 40 1 0.000000293 -0.000001603 0.000000061 41 1 -0.000000793 0.000003479 0.000000968 42 1 0.000000443 -0.000003133 0.000003466 43 1 0.000000858 -0.000003728 -0.000002097 44 1 -0.000000604 0.000001032 0.000006227 45 1 0.000000625 -0.000002395 -0.000002430 46 1 -0.000000378 0.000001963 -0.000000745 47 1 0.000000327 -0.000001003 -0.000002194 48 1 -0.000000662 0.000003383 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000041 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 4.27D-11 DEPred=-2.91D-12 R=-1.47D+01 Trust test=-1.47D+01 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.72165173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09781 A4 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.497012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550549 2.613071 2 9 0 -3.555509 -0.924488 1.740375 3 9 0 -6.938736 -0.986792 -1.491332 4 8 0 -0.783488 0.306934 -1.221750 5 7 0 -2.203950 2.004669 0.784543 6 7 0 1.569245 -1.036888 0.238652 7 7 0 -1.994812 2.742628 -0.325246 8 7 0 -3.829908 3.466285 0.764812 9 7 0 8.696940 0.780167 -1.731235 10 6 0 -1.506686 -0.179441 -0.116633 11 6 0 -0.867546 -1.537785 0.291041 12 6 0 -1.387876 0.834101 1.047013 13 6 0 -2.976271 -0.397504 -0.489795 14 6 0 -0.783492 -2.491109 -0.903668 15 6 0 0.498766 -1.349430 0.899631 16 6 0 -3.934639 -0.764447 0.453132 17 6 0 -3.420283 -0.237485 -1.803050 18 6 0 2.669161 -0.932599 1.066610 19 6 0 -5.270055 -0.968578 0.152857 20 6 0 -4.752035 -0.433292 -2.158136 21 6 0 -3.306786 2.438580 1.412966 22 6 0 2.416283 -1.173638 2.389638 23 6 0 -5.651810 -0.795570 -1.168964 24 6 0 3.973955 -0.574156 0.479412 25 6 0 -2.993652 3.608033 -0.292562 26 6 0 5.158134 -0.666431 1.223079 27 6 0 4.034352 -0.132004 -0.848468 28 6 0 6.375405 -0.316960 0.660527 29 6 0 5.247174 0.218477 -1.422400 30 6 0 6.421059 0.127669 -0.666447 31 6 0 7.681729 0.489087 -1.256164 32 1 0 -1.519433 -1.969348 1.057737 33 1 0 -0.343568 1.144360 1.131944 34 1 0 -1.718986 0.407375 1.993640 35 1 0 -0.125213 -2.073262 -1.666056 36 1 0 -1.773566 -2.651021 -1.336569 37 1 0 -0.383515 -3.455330 -0.583045 38 1 0 -1.026608 1.241772 -1.341655 39 1 0 -2.695071 0.039467 -2.559116 40 1 0 -5.980300 -1.249146 0.920340 41 1 0 -5.093599 -0.310087 -3.178667 42 1 0 -3.674849 1.985526 2.323038 43 1 0 3.095588 -1.143293 3.228601 44 1 0 -3.115202 4.364805 -1.054148 45 1 0 5.135393 -1.024970 2.246348 46 1 0 3.117501 -0.064777 -1.421989 47 1 0 7.289604 -0.391568 1.238405 48 1 0 5.290846 0.562828 -2.449538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740841 4.679107 0.000000 4 O 4.531225 4.239657 6.295513 0.000000 5 N 4.975510 3.364563 6.045382 2.987512 0.000000 6 N 2.561245 5.341433 8.682229 3.077984 4.877096 7 N 5.885792 4.488909 6.301644 2.864199 1.349057 8 N 7.045052 4.506208 5.880893 4.817532 2.186425 9 N 9.345235 12.848362 15.737028 9.505894 11.254241 10 C 3.802580 2.863782 5.661164 1.407431 2.463459 11 C 2.834447 3.114779 6.351362 2.387172 3.818180 12 C 3.569802 2.876112 6.369529 2.406341 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826809 14 C 3.953230 4.138761 6.363596 2.816065 5.007971 15 C 1.744557 4.162279 7.820783 2.981270 4.309048 16 C 5.225257 1.351425 3.585384 3.725968 3.282243 17 C 6.219611 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261034 9.942721 4.323635 5.696869 19 C 6.536644 2.337056 2.342688 4.862691 4.317432 20 C 7.373749 4.107473 2.352159 4.144167 4.593010 21 C 5.820237 3.388110 5.775741 4.225243 1.341433 22 C 1.715280 6.012147 10.129819 5.047054 5.833054 23 C 7.480528 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642354 11.096888 5.128697 6.701489 25 C 7.009128 4.999226 6.173585 4.079886 2.086758 26 C 4.698480 8.732798 12.401812 6.498269 7.843939 27 C 4.972886 8.058295 11.025090 4.852173 6.793270 28 C 6.073748 10.007907 13.503537 7.428455 8.888795 29 C 6.290308 9.423203 12.245564 6.034647 7.973728 30 C 6.755954 10.316576 13.431552 7.228139 8.945350 31 C 8.189650 11.715501 14.696651 8.467246 10.207259 32 H 2.789399 2.388165 6.068939 3.304412 4.041783 33 H 3.266423 3.868706 7.410778 2.536668 2.078904 34 H 3.217479 2.282721 6.429193 3.350221 2.061178 35 H 4.400461 4.968941 6.901814 2.509196 5.191926 36 H 4.818616 3.952698 5.428867 3.121367 5.134179 37 H 3.891812 4.676001 7.063256 3.836997 5.915730 38 H 5.159594 4.537282 6.319981 0.973348 2.547325 39 H 6.418937 4.489453 4.494671 2.348241 3.909383 40 H 6.954110 2.580208 2.608370 5.832392 4.986639 41 H 8.326051 5.190394 2.590282 4.773604 5.423578 42 H 5.677790 2.970172 5.834129 4.872696 2.128586 43 H 2.451423 6.819075 11.090082 6.079146 6.630851 44 H 7.964980 5.998321 6.591672 4.683087 3.127525 45 H 4.424147 8.706198 12.639474 6.988192 8.073509 46 H 4.904783 7.434293 10.098655 3.923771 6.121212 47 H 6.774656 10.869795 14.500049 8.468475 9.801812 48 H 7.116451 9.900781 12.364552 6.202457 8.289159 6 7 8 9 10 6 N 0.000000 7 N 5.225441 0.000000 8 N 7.050268 2.253771 0.000000 9 N 7.614866 10.960913 13.052486 0.000000 10 C 3.212911 2.969895 4.411987 10.375055 0.000000 11 C 2.488290 4.469058 5.834447 10.046984 1.555569 12 C 3.591463 2.427744 3.601605 10.460644 1.547726 13 C 4.647705 3.294050 4.151096 11.797962 1.531822 14 C 2.992494 5.403136 6.896015 10.063036 2.546810 15 C 1.296341 4.946028 6.476628 8.869425 2.534463 16 C 5.514795 4.082692 4.243490 12.911780 2.561604 17 C 5.450044 3.618971 4.525442 12.160093 2.551318 18 C 1.380655 6.098952 7.853609 6.862625 4.405113 19 C 6.840179 4.972811 4.702821 14.201579 3.854647 20 C 6.787304 4.587835 4.959903 13.510353 3.842455 21 C 6.101932 2.198886 1.322852 12.519016 3.526198 22 C 2.315797 6.493497 7.948828 7.761804 4.760201 23 C 7.360927 5.157940 5.022173 14.445958 4.320771 24 C 2.460633 6.875661 8.792434 5.387739 5.527070 25 C 6.532802 1.321996 1.355528 12.113486 4.072711 26 C 3.739848 8.073638 9.903245 4.831538 6.815557 27 C 2.842077 6.699858 8.797554 4.832293 5.589360 28 C 4.878058 8.966234 10.884495 3.509093 7.921505 29 C 4.226370 7.747351 9.885625 3.508811 6.890428 30 C 5.071046 8.819372 10.875532 2.595989 7.952721 31 C 6.474994 9.979003 12.060923 1.158047 9.282911 32 H 3.328710 4.933695 5.913561 10.941319 2.140812 33 H 3.035566 2.721116 4.204842 9.490058 2.159685 34 H 3.997292 3.302533 3.914453 11.068206 2.200609 35 H 2.751939 5.337225 7.093692 9.272361 2.809935 36 H 4.032509 5.492101 6.787178 11.025439 2.769146 37 H 3.215169 6.409167 7.848764 10.085258 3.494352 38 H 3.798436 2.055012 4.152608 9.742291 1.936750 39 H 5.212527 3.575978 4.907080 11.446044 2.725051 40 H 7.583230 5.776665 5.184946 15.052253 4.715167 41 H 7.523283 5.202265 5.604367 13.909086 4.717951 42 H 6.401576 3.226320 2.155170 13.074830 3.916633 43 H 3.358696 7.324096 8.676461 7.724947 5.770661 44 H 7.265925 2.101911 2.150991 12.362636 4.910849 45 H 4.092481 8.464497 10.136220 5.635983 7.100410 46 H 2.469783 5.934654 8.094257 5.651521 4.806268 47 H 5.842812 9.923133 11.779256 3.488885 8.902575 48 H 4.861663 7.895882 10.097043 3.487789 7.224946 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507537 2.889454 3.861677 2.489880 0.000000 16 C 3.167236 3.064972 1.393638 3.840833 4.494067 17 C 3.548586 3.660852 1.395490 3.583348 4.888747 18 C 3.670975 4.425061 5.880444 4.269867 2.216359 19 C 4.441304 4.372698 2.449607 4.854235 5.829410 20 C 4.723095 4.816309 2.436797 4.643020 6.144929 21 C 4.797926 2.527943 3.431197 6.002970 5.393956 22 C 3.914109 4.506138 6.162236 4.777045 2.434727 23 C 5.056845 5.074201 2.788949 5.161953 6.512713 24 C 4.940060 5.572664 7.019701 5.312336 3.585327 25 C 5.598246 3.473856 4.010427 6.515964 6.180189 26 C 6.159283 6.718098 8.317139 6.569279 4.720256 27 C 5.225256 5.824668 7.024811 5.364704 4.127753 28 C 7.354404 7.857661 9.422503 7.643522 5.971436 29 C 6.588637 7.106397 8.299050 6.631733 5.513397 30 C 7.537525 8.025862 9.413651 7.669409 6.301427 31 C 8.921444 9.363834 10.722235 8.981414 7.721565 32 H 1.095001 2.806555 2.643469 2.158924 2.117173 33 H 2.859295 1.092727 3.455214 4.189735 2.642438 34 H 2.721662 1.089878 2.897593 4.203660 3.033421 35 H 2.160560 4.172267 3.510026 1.090488 2.737888 36 H 2.170087 4.239846 2.691071 1.092347 3.443577 37 H 2.162242 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685903 3.766343 3.750261 39 H 3.735099 3.917189 2.133567 3.577494 4.908417 40 H 5.159417 5.044435 3.426072 5.645909 6.479875 41 H 5.604073 5.735671 3.423559 5.339429 6.999092 42 H 4.942033 2.860816 3.752182 6.229915 5.528750 43 H 4.948870 5.363848 7.158920 5.825763 3.494292 44 H 6.457713 4.456950 4.797643 7.243140 7.037791 45 H 6.334152 6.888221 8.583664 6.863335 4.839136 46 H 4.580920 5.215589 6.173634 4.623148 3.728006 47 H 8.291586 8.765703 10.410326 8.612283 6.866422 48 H 7.060392 7.543525 8.550324 6.972361 6.151235 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767531 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106939 2.428078 0.000000 21 C 3.402185 4.185327 6.869990 4.129289 4.805118 22 C 6.652196 7.247105 1.368375 8.007811 8.521452 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910926 7.745820 1.475049 9.258182 9.116984 25 C 4.534324 4.153504 7.384588 5.130865 4.785873 26 C 9.125839 9.106629 2.508050 10.487316 10.473701 27 C 8.099319 7.516245 2.484396 9.395452 8.888566 28 C 10.321834 10.101041 3.778909 11.674719 11.479473 29 C 9.422816 8.687785 3.763815 10.700591 10.047403 30 C 10.454177 9.913487 4.266661 11.770947 11.286180 31 C 11.808177 11.139195 5.704587 13.109495 12.500513 32 H 2.765963 3.846646 4.315003 3.985915 4.811551 33 H 4.123120 4.471002 3.659858 5.449165 5.722604 34 H 2.942014 4.210120 4.680893 4.229872 5.209928 35 H 4.551448 3.774431 4.071499 5.567600 4.933470 36 H 3.381187 2.958790 5.335360 4.156253 3.803232 37 H 4.574384 4.589651 4.290031 5.532067 5.540540 38 H 3.962678 2.851450 4.917961 5.012590 4.165488 39 H 3.355063 1.083638 6.547198 3.873177 2.148346 40 H 2.153589 3.872208 8.656488 1.082680 3.413395 41 H 3.839218 2.167390 8.869631 3.400558 1.083203 42 H 3.335625 4.693739 7.095107 3.997637 5.204991 43 H 7.567750 8.282184 2.213693 8.914859 9.544958 44 H 5.408567 4.672794 8.125206 5.877519 5.188424 45 H 9.249269 9.498282 2.735436 10.614106 10.840240 46 H 7.330641 6.551157 2.673434 8.581847 7.912479 47 H 11.257856 11.134445 4.655182 12.619683 12.511567 48 H 9.762004 8.771671 4.633879 10.984093 10.096367 21 22 23 24 25 21 C 0.000000 22 C 6.837802 0.000000 23 C 4.756598 8.826138 0.000000 24 C 7.934563 2.536668 9.768394 0.000000 25 C 2.091530 7.702336 5.217815 8.162977 0.000000 26 C 9.018427 3.022560 11.072192 1.401369 9.328442 27 C 8.100265 3.766760 9.714154 1.400860 7.980586 28 C 10.094750 4.404358 12.174974 2.421965 10.202606 29 C 9.281077 4.948088 10.948990 2.422033 8.982029 30 C 10.212504 5.203008 12.118542 2.791751 10.044377 31 C 11.474853 6.616755 13.395567 4.229693 11.163338 32 H 4.769764 4.230482 4.838646 5.697221 5.924846 33 H 3.245712 3.817288 6.102044 4.692557 3.888682 34 H 2.642742 4.444870 5.188087 5.972091 4.134695 35 H 6.321353 4.870029 5.694108 4.863489 6.510878 36 H 5.984542 5.798458 4.302507 6.375354 6.461757 37 H 6.875154 4.677802 5.930645 5.330808 7.535800 38 H 3.770875 5.622300 5.056983 5.623123 3.251007 39 H 4.680531 7.217184 3.372257 7.354257 4.238051 40 H 4.581450 8.524503 2.163060 9.986852 5.829527 41 H 5.641893 9.388827 2.141541 9.781196 5.300098 42 H 1.081185 6.861971 4.882310 8.273762 3.152447 43 H 7.557562 1.079923 9.796758 2.941681 8.488376 44 H 3.135873 8.551687 5.751263 8.775038 1.080506 45 H 9.163029 2.726938 11.317276 2.161998 9.694955 46 H 7.454880 4.031102 8.803346 2.146696 7.218818 47 H 10.969216 5.068158 13.169618 3.406309 11.139390 48 H 9.610237 5.890336 11.100758 3.406711 9.086183 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805500 6.152559 8.075681 7.531576 8.391765 33 H 5.792753 4.971651 6.892189 6.215973 7.073051 34 H 7.002972 6.439675 8.235352 7.760954 8.568235 35 H 6.183852 4.662501 7.124298 5.845852 6.978324 36 H 7.651069 6.349457 8.708728 7.584997 8.678829 37 H 6.461417 5.534663 7.555053 6.775400 7.690713 38 H 6.962050 5.267240 7.824843 6.357201 7.560746 39 H 8.745063 6.945564 9.631545 8.025175 9.310951 40 H 11.157774 10.230833 12.393543 11.562808 12.578045 41 H 11.162454 9.422369 12.094523 10.502164 11.793652 42 H 9.287862 8.600824 10.443802 9.836324 10.691868 43 H 2.916096 4.304239 4.246767 5.302411 5.276884 44 H 9.947221 8.448652 10.720572 9.341145 10.442410 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398680 3.329165 0.000000 34 H 9.946927 2.562137 1.782539 0.000000 35 H 8.226907 3.061649 4.269610 4.699686 0.000000 36 H 9.963400 2.502391 4.747985 4.521842 1.777480 37 H 9.003315 2.488095 4.909167 4.831488 1.774752 38 H 8.741223 4.038719 2.568019 3.507107 3.450681 39 H 10.467943 4.301057 4.513788 4.670727 3.444612 40 H 13.943087 4.520719 6.127512 4.696257 6.453731 41 H 12.943868 5.785752 6.577201 6.217356 5.484673 42 H 12.000912 4.678444 3.636441 2.534653 6.707201 43 H 6.618948 5.166569 4.632183 5.206710 5.932627 44 H 11.473261 6.864986 4.778308 5.186491 7.124828 45 H 4.587351 6.825786 5.997241 7.006996 6.639262 46 H 4.600700 5.592638 4.468062 5.939787 3.822143 47 H 2.674358 8.951043 7.786894 9.075428 8.139011 48 H 2.673183 8.068010 6.701627 8.300828 6.074249 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801231 0.000000 39 H 3.095565 4.632683 2.389878 0.000000 40 H 4.975490 6.200920 5.988352 4.955792 0.000000 41 H 4.460484 6.230144 4.724753 2.501793 4.297665 42 H 6.205253 6.991503 4.582175 5.346264 4.212573 43 H 6.842710 5.654937 6.600627 8.272141 9.365416 44 H 7.148536 8.296900 3.768053 4.598911 6.604834 45 H 7.950789 6.661116 7.482122 9.248875 11.196749 46 H 5.533398 4.945381 4.345937 5.923675 9.468855 47 H 9.688997 8.460560 8.859113 10.691150 13.301389 48 H 7.840500 7.199150 6.449697 8.003798 11.902859 41 42 43 44 45 41 H 0.000000 42 H 6.127923 0.000000 43 H 10.431208 7.513214 0.000000 44 H 5.502931 4.168880 9.341039 0.000000 45 H 11.600609 9.310711 2.267074 10.393040 0.000000 46 H 8.400492 8.022780 4.774062 7.655266 4.295411 47 H 13.147657 11.271479 4.702737 11.667856 2.461254 48 H 10.446545 10.255986 6.322284 9.330798 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617385 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6599664333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2328 1771. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000791 -0.000002870 -0.000001777 2 9 0.000000612 -0.000002431 -0.000000055 3 9 -0.000000070 0.000001318 0.000000699 4 8 -0.000000250 0.000001359 0.000000785 5 7 0.000000447 -0.000001103 0.000003414 6 7 0.000000062 0.000000086 -0.000001606 7 7 -0.000000165 0.000000757 0.000004497 8 7 0.000000339 -0.000000839 0.000005860 9 7 -0.000000357 0.000002818 -0.000001165 10 6 -0.000000117 0.000000127 0.000000061 11 6 0.000000342 -0.000000612 -0.000001559 12 6 0.000000040 -0.000001560 0.000001561 13 6 0.000000330 0.000000366 0.000000618 14 6 -0.000000015 0.000001191 -0.000002665 15 6 0.000000246 -0.000001414 -0.000001773 16 6 -0.000000236 -0.000000922 0.000000081 17 6 -0.000000613 0.000001889 0.000000375 18 6 0.000000632 -0.000001017 -0.000001791 19 6 0.000000214 -0.000000615 0.000000319 20 6 -0.000000512 0.000002269 0.000000890 21 6 -0.000000521 -0.000002378 0.000003485 22 6 0.000000559 -0.000003013 -0.000002186 23 6 -0.000000398 0.000000963 0.000000404 24 6 0.000000007 -0.000000229 -0.000001620 25 6 -0.000000723 -0.000000388 0.000004335 26 6 0.000000109 -0.000001196 -0.000001963 27 6 -0.000000137 0.000001199 -0.000000804 28 6 0.000000425 -0.000000260 -0.000001904 29 6 -0.000000477 0.000002146 -0.000001130 30 6 -0.000000249 0.000001265 -0.000001256 31 6 -0.000000452 0.000001997 -0.000001127 32 1 0.000000338 -0.000001384 -0.000001935 33 1 0.000000232 -0.000001515 0.000001488 34 1 0.000000546 -0.000002534 0.000001090 35 1 -0.000000262 0.000001981 -0.000002431 36 1 -0.000000161 0.000001470 -0.000002708 37 1 0.000000114 0.000000659 -0.000003997 38 1 -0.000000446 0.000001487 0.000001849 39 1 -0.000000679 0.000002904 0.000000769 40 1 0.000000287 -0.000001579 -0.000000008 41 1 -0.000000733 0.000003479 0.000001029 42 1 0.000000572 -0.000003147 0.000003463 43 1 0.000000868 -0.000003798 -0.000001954 44 1 -0.000000557 0.000001092 0.000006240 45 1 0.000000665 -0.000002328 -0.000002454 46 1 -0.000000353 0.000001932 -0.000000757 47 1 0.000000326 -0.000000960 -0.000002201 48 1 -0.000000620 0.000003339 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 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 0.000000464 RMS 0.000000089 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= -3.18D-12 DEPred=-1.50D-11 R= 2.13D-01 Trust test= 2.13D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.61080171D-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: 0.26475 0.73525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 -0.00000 0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09781 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 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1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 -0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10964 -0.00000 -0.00000 -0.00000 -0.00000 2.10963 A59 2.25226 0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 -0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08540 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 0.00000 -0.00000 0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 -0.00000 -0.00000 0.00000 -0.00000 2.07696 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 -0.00000 -0.00000 0.00000 -0.00000 2.10050 A75 2.08683 -0.00000 -0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 0.00000 -0.00000 0.00000 0.00000 2.10250 A77 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 -0.00000 -0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 0.00000 -0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 0.00000 -0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D3 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12660 0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90019 0.00000 0.00000 -0.00000 -0.00000 -2.90019 D6 -0.82132 -0.00000 0.00000 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0.00000 0.00000 -0.00406 D25 3.13231 -0.00000 -0.00000 -0.00000 -0.00000 3.13231 D26 0.01600 0.00000 0.00000 0.00000 0.00001 0.01601 D27 -3.13318 0.00000 -0.00000 0.00000 -0.00000 -3.13318 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 -0.92888 -0.00000 -0.00000 0.00000 -0.00000 -0.92888 D31 1.22447 -0.00000 -0.00000 0.00000 -0.00000 1.22447 D32 -3.00921 -0.00000 -0.00000 0.00000 -0.00000 -3.00921 D33 -2.99496 -0.00000 -0.00000 0.00000 0.00000 -2.99496 D34 -0.84161 -0.00000 -0.00000 0.00000 0.00000 -0.84161 D35 1.20789 -0.00000 -0.00000 0.00000 0.00000 1.20789 D36 1.16506 0.00000 -0.00000 0.00000 -0.00000 1.16506 D37 -2.96477 0.00000 -0.00000 0.00000 -0.00000 -2.96478 D38 -0.91527 0.00000 -0.00000 0.00000 -0.00000 -0.91527 D39 1.29053 0.00000 -0.00000 0.00000 0.00000 1.29053 D40 -0.78990 0.00000 0.00000 0.00000 0.00000 -0.78989 D41 -2.90117 0.00000 0.00000 0.00000 0.00000 -2.90117 D42 -2.94490 -0.00000 -0.00000 0.00000 0.00000 -2.94490 D43 1.25786 -0.00000 0.00000 0.00000 0.00000 1.25786 D44 -0.85342 -0.00000 0.00000 0.00000 0.00000 -0.85341 D45 -0.83210 -0.00000 -0.00000 0.00000 0.00000 -0.83210 D46 -2.91253 -0.00000 0.00000 0.00000 0.00000 -2.91252 D47 1.25938 -0.00000 0.00000 0.00000 0.00000 1.25939 D48 -3.04268 -0.00000 -0.00000 0.00000 0.00000 -3.04268 D49 0.10015 -0.00000 -0.00000 0.00000 0.00000 0.10015 D50 1.18218 -0.00000 -0.00000 0.00000 0.00000 1.18218 D51 -1.95817 -0.00000 -0.00000 0.00000 0.00000 -1.95817 D52 -0.93663 0.00000 -0.00000 0.00000 -0.00000 -0.93663 D53 2.20620 0.00000 -0.00000 0.00000 0.00000 2.20620 D54 1.10610 -0.00000 -0.00000 -0.00000 -0.00000 1.10610 D55 -0.99505 -0.00000 -0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08737 -0.00000 -0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 0.00000 -0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 0.00000 -0.00000 -0.00000 -0.00000 3.11899 D59 1.02667 0.00000 -0.00000 -0.00000 -0.00000 1.02667 D60 -3.12888 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00401 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13697 0.00000 0.00000 -0.00000 0.00000 -3.13697 D81 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 -0.00000 -0.00000 0.00000 0.00000 -3.13967 D83 3.13406 0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 0.00000 0.00000 -0.00000 0.00000 -0.00701 D85 0.00517 -0.00000 -0.00000 0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 -0.00000 0.00000 -0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D89 -2.95707 -0.00000 -0.00004 0.00000 -0.00003 -2.95711 D90 0.18459 -0.00000 -0.00004 0.00000 -0.00003 0.18455 D91 0.19267 -0.00000 -0.00004 0.00000 -0.00003 0.19264 D92 -2.94885 -0.00000 -0.00004 0.00000 -0.00003 -2.94888 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 -0.00219 0.00000 -0.00000 0.00000 -0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 -0.00000 -0.00000 0.02108 D103 0.00805 0.00000 -0.00000 0.00000 -0.00000 0.00805 D104 -3.12058 -0.00000 -0.00000 0.00000 -0.00000 -3.12058 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 -0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 -0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.910935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550552 2.613069 2 9 0 -3.555508 -0.924491 1.740373 3 9 0 -6.938734 -0.986778 -1.491336 4 8 0 -0.783484 0.306940 -1.221744 5 7 0 -2.203947 2.004667 0.784556 6 7 0 1.569245 -1.036890 0.238651 7 7 0 -1.994804 2.742635 -0.325226 8 7 0 -3.829922 3.466266 0.764813 9 7 0 8.696938 0.780164 -1.731240 10 6 0 -1.506685 -0.179439 -0.116630 11 6 0 -0.867546 -1.537785 0.291038 12 6 0 -1.387872 0.834098 1.047020 13 6 0 -2.976268 -0.397498 -0.489794 14 6 0 -0.783492 -2.491105 -0.903674 15 6 0 0.498766 -1.349433 0.899629 16 6 0 -3.934638 -0.764444 0.453130 17 6 0 -3.420280 -0.237474 -1.803049 18 6 0 2.669162 -0.932602 1.066609 19 6 0 -5.270054 -0.968572 0.152854 20 6 0 -4.752032 -0.433277 -2.158136 21 6 0 -3.306798 2.438561 1.412965 22 6 0 2.416283 -1.173644 2.389637 23 6 0 -5.651808 -0.795559 -1.168967 24 6 0 3.973955 -0.574158 0.479411 25 6 0 -2.993655 3.608026 -0.292552 26 6 0 5.158130 -0.666396 1.223089 27 6 0 4.034356 -0.132042 -0.848481 28 6 0 6.375400 -0.316925 0.660535 29 6 0 5.247178 0.218438 -1.422415 30 6 0 6.421058 0.127666 -0.666451 31 6 0 7.681728 0.489084 -1.256169 32 1 0 -1.519434 -1.969350 1.057733 33 1 0 -0.343564 1.144356 1.131949 34 1 0 -1.718980 0.407369 1.993648 35 1 0 -0.125215 -2.073255 -1.666061 36 1 0 -1.773567 -2.651016 -1.336574 37 1 0 -0.383515 -3.455326 -0.583055 38 1 0 -1.026603 1.241779 -1.341646 39 1 0 -2.695068 0.039481 -2.559114 40 1 0 -5.980300 -1.249143 0.920335 41 1 0 -5.093595 -0.310068 -3.178667 42 1 0 -3.674866 1.985498 2.323032 43 1 0 3.095587 -1.143304 3.228600 44 1 0 -3.115203 4.364803 -1.054135 45 1 0 5.135387 -1.024902 2.246369 46 1 0 3.117508 -0.064843 -1.422010 47 1 0 7.289596 -0.391503 1.238423 48 1 0 5.290852 0.562759 -2.449563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445123 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531221 4.239655 6.295514 0.000000 5 N 4.975504 3.364560 6.045381 2.987513 0.000000 6 N 2.561245 5.341432 8.682227 3.077980 4.877095 7 N 5.885786 4.488910 6.301650 2.864202 1.349057 8 N 7.045049 4.506192 5.880861 4.817523 2.186425 9 N 9.345236 12.848361 15.737023 9.505889 11.254241 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351362 2.387172 3.818180 12 C 3.569797 2.876111 6.369530 2.406340 1.450895 13 C 4.990128 2.363659 4.129343 2.416669 2.826808 14 C 3.953232 4.138760 6.363595 2.816065 5.007971 15 C 1.744558 4.162278 7.820783 2.981268 4.309047 16 C 5.225256 1.351425 3.585384 3.725968 3.282242 17 C 6.219610 3.611941 3.610837 2.754450 3.633505 18 C 2.535012 6.261033 9.942720 4.323631 5.696867 19 C 6.536644 2.337056 2.342688 4.862691 4.317431 20 C 7.373748 4.107473 2.352159 4.144168 4.593010 21 C 5.820234 3.388093 5.775715 4.225236 1.341433 22 C 1.715279 6.012146 10.129818 5.047049 5.833050 23 C 7.480528 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642353 11.096886 5.128692 6.701487 25 C 7.009123 4.999217 6.173569 4.079880 2.086759 26 C 4.698480 8.732793 12.401809 6.498259 7.843919 27 C 4.972887 8.058298 11.025087 4.852176 6.793288 28 C 6.073749 10.007903 13.503534 7.428445 8.888778 29 C 6.290309 9.423205 12.245560 6.034648 7.973744 30 C 6.755955 10.316575 13.431548 7.228134 8.945349 31 C 8.189651 11.715499 14.696645 8.467241 10.207259 32 H 2.789401 2.388164 6.068939 3.304411 4.041781 33 H 3.266419 3.868707 7.410778 2.536664 2.078904 34 H 3.217471 2.282725 6.429198 3.350221 2.061178 35 H 4.400464 4.968940 6.901812 2.509196 5.191926 36 H 4.818618 3.952696 5.428866 3.121370 5.134179 37 H 3.891815 4.676001 7.063257 3.836997 5.915730 38 H 5.159590 4.537281 6.319981 0.973348 2.547326 39 H 6.418936 4.489453 4.494670 2.348243 3.909385 40 H 6.954112 2.580209 2.608369 5.832392 4.986638 41 H 8.326050 5.190393 2.590282 4.773605 5.423578 42 H 5.677788 2.970147 5.834095 4.872687 2.128586 43 H 2.451421 6.819073 11.090081 6.079141 6.630847 44 H 7.964974 5.998314 6.591658 4.683082 3.127525 45 H 4.424148 8.706191 12.639473 6.988179 8.073475 46 H 4.904784 7.434299 10.098652 3.923783 6.121250 47 H 6.774657 10.869789 14.500045 8.468463 9.801785 48 H 7.116452 9.900786 12.364548 6.202462 8.289188 6 7 8 9 10 6 N 0.000000 7 N 5.225438 0.000000 8 N 7.050266 2.253771 0.000000 9 N 7.614865 10.960908 13.052495 0.000000 10 C 3.212909 2.969898 4.411977 10.375053 0.000000 11 C 2.488290 4.469060 5.834438 10.046982 1.555570 12 C 3.591462 2.427744 3.601604 10.460643 1.547727 13 C 4.647703 3.294054 4.151076 11.797958 1.531821 14 C 2.992494 5.403139 6.896002 10.063033 2.546810 15 C 1.296341 4.946027 6.476625 8.869424 2.534463 16 C 5.514794 4.082696 4.243468 12.911778 2.561604 17 C 5.450042 3.618977 4.525418 12.160087 2.551318 18 C 1.380655 6.098946 7.853610 6.862625 4.405111 19 C 6.840178 4.972815 4.702793 14.201576 3.854647 20 C 6.787302 4.587841 4.959874 13.510347 3.842455 21 C 6.101931 2.198886 1.322852 12.519025 3.526188 22 C 2.315797 6.493490 7.948829 7.761805 4.760199 23 C 7.360926 5.157945 5.022143 14.445953 4.320771 24 C 2.460633 6.875655 8.792438 5.387740 5.527067 25 C 6.532800 1.321996 1.355529 12.113488 4.072705 26 C 3.739851 8.073613 9.903231 4.831538 6.815551 27 C 2.842073 6.699876 8.797579 4.832293 5.589364 28 C 4.878060 8.966211 10.884484 3.509093 7.921499 29 C 4.226367 7.747367 9.885650 3.508811 6.890431 30 C 5.071045 8.819367 10.875539 2.595989 7.952718 31 C 6.474993 9.978999 12.060931 1.158047 9.282909 32 H 3.328710 4.933697 5.913550 10.941319 2.140811 33 H 3.035565 2.721111 4.204847 9.490056 2.159684 34 H 3.997289 3.302533 3.914455 11.068203 2.200611 35 H 2.751940 5.337227 7.093679 9.272358 2.809934 36 H 4.032508 5.492107 6.787161 11.025435 2.769147 37 H 3.215168 6.409169 7.848751 10.085253 3.494352 38 H 3.798433 2.055016 4.152602 9.742286 1.936750 39 H 5.212526 3.575985 4.907060 11.446038 2.725052 40 H 7.583229 5.776669 5.184920 15.052251 4.715167 41 H 7.523281 5.202271 5.604337 13.909078 4.717950 42 H 6.401575 3.226319 2.155171 13.074842 3.916620 43 H 3.358696 7.324089 8.676465 7.724952 5.770659 44 H 7.265922 2.101911 2.150991 12.362637 4.910843 45 H 4.092487 8.464458 10.136190 5.635982 7.100400 46 H 2.469775 5.934695 8.094301 5.651522 4.806278 47 H 5.842815 9.923099 11.779234 3.488884 8.902567 48 H 4.861659 7.895913 10.097082 3.487790 7.224952 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059861 0.000000 15 C 1.507537 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393638 3.840832 4.494067 17 C 3.548586 3.660853 1.395490 3.583347 4.888747 18 C 3.670975 4.425058 5.880443 4.269867 2.216359 19 C 4.441304 4.372698 2.449607 4.854235 5.829409 20 C 4.723095 4.816309 2.436797 4.643020 6.144929 21 C 4.797917 2.527943 3.431177 6.002957 5.393953 22 C 3.914108 4.506134 6.162234 4.777045 2.434727 23 C 5.056845 5.074202 2.788950 5.161953 6.512713 24 C 4.940059 5.572661 7.019698 5.312336 3.585327 25 C 5.598241 3.473855 4.010415 6.515956 6.180186 26 C 6.159286 6.718082 8.317133 6.569289 4.720259 27 C 5.225252 5.824681 7.024812 5.364689 4.127751 28 C 7.354406 7.857647 9.422497 7.643530 5.971438 29 C 6.588633 7.106408 8.299049 6.631719 5.513395 30 C 7.537524 8.025860 9.413647 7.669406 6.301427 31 C 8.921442 9.363833 10.722231 8.981410 7.721564 32 H 1.095001 2.806554 2.643468 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189734 2.642438 34 H 2.721662 1.089878 2.897597 4.203660 3.033418 35 H 2.160560 4.172267 3.510024 1.090488 2.737889 36 H 2.170087 4.239847 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722417 38 H 3.227527 2.449988 2.685903 3.766343 3.750259 39 H 3.735100 3.917191 2.133568 3.577495 4.908417 40 H 5.159417 5.044436 3.426072 5.645909 6.479875 41 H 5.604073 5.735671 3.423559 5.339429 6.999091 42 H 4.942021 2.860816 3.752159 6.229899 5.528747 43 H 4.948869 5.363843 7.158918 5.825763 3.494292 44 H 6.457709 4.456950 4.797634 7.243133 7.037788 45 H 6.334158 6.888195 8.583657 6.863356 4.839141 46 H 4.580911 5.215617 6.173637 4.623118 3.728001 47 H 8.291590 8.765682 10.410319 8.612297 6.866424 48 H 7.060385 7.543545 8.550325 6.972339 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634365 6.767528 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402163 4.185307 6.869992 4.129263 4.805093 22 C 6.652195 7.247103 1.368375 8.007811 8.521450 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910925 7.745817 1.475049 9.258180 9.116981 25 C 4.534312 4.153490 7.384586 5.130851 4.785857 26 C 9.125836 9.106624 2.508050 10.487313 10.473697 27 C 8.099320 7.516243 2.484396 9.395451 8.888563 28 C 10.321830 10.101035 3.778910 11.674716 11.479468 29 C 9.422816 8.687782 3.763815 10.700590 10.047398 30 C 10.454175 9.913482 4.266661 11.770944 11.286174 31 C 11.808175 11.139190 5.704587 13.109492 12.500507 32 H 2.765963 3.846646 4.315004 3.985915 4.811551 33 H 4.123121 4.471001 3.659855 5.449165 5.722602 34 H 2.942020 4.210125 4.680887 4.229878 5.209933 35 H 4.551446 3.774429 4.071501 5.567598 4.933467 36 H 3.381186 2.958792 5.335361 4.156253 3.803233 37 H 4.574385 4.589652 4.290031 5.532068 5.540542 38 H 3.962678 2.851450 4.917957 5.012590 4.165488 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413395 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335595 4.693715 7.095110 3.997603 5.204961 43 H 7.567749 8.282182 2.213693 8.914858 9.544956 44 H 5.408558 4.672782 8.125203 5.877507 5.188410 45 H 9.249264 9.498277 2.735438 10.614103 10.840237 46 H 7.330645 6.551158 2.673434 8.581849 7.912477 47 H 11.257850 11.134438 4.655182 12.619678 12.511561 48 H 9.762006 8.771669 4.633878 10.984093 10.096363 21 22 23 24 25 21 C 0.000000 22 C 6.837804 0.000000 23 C 4.756572 8.826137 0.000000 24 C 7.934567 2.536669 9.768392 0.000000 25 C 2.091530 7.702333 5.217800 8.162976 0.000000 26 C 9.018415 3.022559 11.072189 1.401369 9.328422 27 C 8.100289 3.766763 9.714152 1.400860 7.980609 28 C 10.094742 4.404358 12.174970 2.421965 10.202589 29 C 9.281101 4.948090 10.948987 2.422034 8.982050 30 C 10.212512 5.203010 12.118538 2.791751 10.044379 31 C 11.474861 6.616757 13.395562 4.229693 11.163340 32 H 4.769753 4.230483 4.838646 5.697222 5.924840 33 H 3.245719 3.817284 6.102044 4.692554 3.888683 34 H 2.642745 4.444863 5.188092 5.972086 4.134696 35 H 6.321342 4.870030 5.694106 4.863489 6.510870 36 H 5.984527 5.798458 4.302507 6.375354 6.461749 37 H 6.875143 4.677803 5.930647 5.330807 7.535792 38 H 3.770870 5.622295 5.056983 5.623118 3.251002 39 H 4.680515 7.217182 3.372257 7.354254 4.238039 40 H 4.581426 8.524503 2.163060 9.986852 5.829514 41 H 5.641869 9.388825 2.141541 9.781193 5.300081 42 H 1.081185 6.861976 4.882277 8.273768 3.152447 43 H 7.557567 1.079923 9.796757 2.941683 8.488376 44 H 3.135873 8.551684 5.751250 8.775036 1.080506 45 H 9.163003 2.726935 11.317274 2.161999 9.694920 46 H 7.454920 4.031105 8.803345 2.146696 7.218862 47 H 10.969198 5.068157 13.169614 3.406309 11.139362 48 H 9.610273 5.890339 11.100755 3.406711 9.086221 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805505 6.152555 8.075684 7.531572 8.391764 33 H 5.792734 4.971668 6.892173 6.215987 7.073049 34 H 7.002955 6.439684 8.235337 7.760962 8.568231 35 H 6.183864 4.662486 7.124306 5.845837 6.978321 36 H 7.651079 6.349443 8.708736 7.584984 8.678826 37 H 6.461433 5.534641 7.555065 6.775379 7.690709 38 H 6.962034 5.267248 7.824828 6.357207 7.560741 39 H 8.745058 6.945562 9.631540 8.025171 9.310946 40 H 11.157772 10.230834 12.393541 11.562808 12.578044 41 H 11.162450 9.422364 12.094518 10.502158 11.793646 42 H 9.287854 8.600847 10.443797 9.836348 10.691877 43 H 2.916093 4.304245 4.246767 5.302417 5.276888 44 H 9.947198 8.448675 10.720551 9.341166 10.442409 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398678 3.329166 0.000000 34 H 9.946924 2.562138 1.782539 0.000000 35 H 8.226904 3.061649 4.269608 4.699686 0.000000 36 H 9.963397 2.502390 4.747985 4.521844 1.777480 37 H 9.003310 2.488096 4.909166 4.831488 1.774752 38 H 8.741218 4.038719 2.568015 3.507108 3.450680 39 H 10.467937 4.301058 4.513786 4.670731 3.444610 40 H 13.943085 4.520719 6.127513 4.696263 6.453730 41 H 12.943860 5.785752 6.577199 6.217361 5.484670 42 H 12.000923 4.678429 3.636450 2.534655 6.707187 43 H 6.618952 5.166569 4.632180 5.206702 5.932629 44 H 11.473262 6.864981 4.778307 5.186492 7.124820 45 H 4.587350 6.825795 5.997209 7.006969 6.639283 46 H 4.600700 5.592630 4.468097 5.939808 3.822111 47 H 2.674357 8.951048 7.786869 9.075406 8.139025 48 H 2.673183 8.068004 6.701651 8.300844 6.074226 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801231 0.000000 39 H 3.095568 4.632684 2.389880 0.000000 40 H 4.975489 6.200922 5.988352 4.955792 0.000000 41 H 4.460485 6.230145 4.724754 2.501792 4.297665 42 H 6.205233 6.991488 4.582169 5.346245 4.212539 43 H 6.842709 5.654937 6.600622 8.272140 9.365416 44 H 7.148529 8.296894 3.768049 4.598901 6.604824 45 H 7.950809 6.661147 7.482099 9.248870 11.196747 46 H 5.533371 4.945339 4.345961 5.923675 9.468858 47 H 9.689010 8.460580 8.859093 10.691143 13.301386 48 H 7.840478 7.199118 6.449712 8.003795 11.902860 41 42 43 44 45 41 H 0.000000 42 H 6.127895 0.000000 43 H 10.431206 7.513221 0.000000 44 H 5.502916 4.168881 9.341037 0.000000 45 H 11.600606 9.310689 2.267064 10.393001 0.000000 46 H 8.400488 8.022817 4.774069 7.655311 4.295411 47 H 13.147651 11.271466 4.702736 11.667824 2.461253 48 H 10.446538 10.256020 6.322292 9.330837 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6608961363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 3.84D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 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 0.000000712 -0.000003163 -0.000002042 2 9 0.000000513 -0.000002415 -0.000000110 3 9 -0.000000272 0.000001283 0.000000644 4 8 -0.000000320 0.000001362 0.000000629 5 7 0.000000090 -0.000001126 0.000003118 6 7 0.000000157 -0.000000182 -0.000001500 7 7 -0.000000401 0.000000201 0.000003859 8 7 -0.000000038 -0.000001256 0.000005267 9 7 -0.000000413 0.000002762 -0.000001147 10 6 0.000000043 0.000000020 0.000000283 11 6 0.000000231 -0.000000434 -0.000001520 12 6 0.000000195 -0.000001433 0.000001466 13 6 -0.000000037 0.000000359 0.000000312 14 6 -0.000000033 0.000001015 -0.000002743 15 6 0.000000299 -0.000001092 -0.000001633 16 6 0.000000101 -0.000000898 0.000000230 17 6 -0.000000473 0.000001919 0.000000591 18 6 0.000000328 -0.000001099 -0.000001728 19 6 0.000000072 -0.000000601 0.000000205 20 6 -0.000000535 0.000002237 0.000000788 21 6 0.000000091 -0.000001962 0.000003932 22 6 0.000000703 -0.000002784 -0.000001964 23 6 -0.000000210 0.000001000 0.000000505 24 6 0.000000111 -0.000000331 -0.000001575 25 6 -0.000000267 0.000000138 0.000005335 26 6 0.000000448 -0.000001141 -0.000002003 27 6 -0.000000155 0.000001377 -0.000001131 28 6 0.000000205 -0.000000301 -0.000002120 29 6 -0.000000156 0.000002128 -0.000000782 30 6 -0.000000019 0.000001319 -0.000001433 31 6 -0.000000810 0.000001990 -0.000000984 32 1 0.000000405 -0.000001438 -0.000001913 33 1 0.000000203 -0.000001444 0.000001599 34 1 0.000000450 -0.000002586 0.000001043 35 1 -0.000000257 0.000002008 -0.000002399 36 1 -0.000000152 0.000001482 -0.000002707 37 1 0.000000102 0.000000664 -0.000004024 38 1 -0.000000448 0.000001555 0.000001893 39 1 -0.000000633 0.000002908 0.000000833 40 1 0.000000325 -0.000001593 0.000000070 41 1 -0.000000759 0.000003478 0.000001009 42 1 0.000000438 -0.000003131 0.000003476 43 1 0.000000914 -0.000003741 -0.000002040 44 1 -0.000000595 0.000001032 0.000006223 45 1 0.000000625 -0.000002433 -0.000002403 46 1 -0.000000371 0.000001984 -0.000000738 47 1 0.000000292 -0.000001034 -0.000002190 48 1 -0.000000697 0.000003398 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 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 0.000000431 RMS 0.000000062 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= -1.46D-11 DEPred=-4.91D-11 R= 2.96D-01 Trust test= 2.96D-01 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-8.65737749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58972 0.41028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 -0.00000 0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 -0.00000 0.00000 -0.00000 1.79325 A8 1.79207 0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 -0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 -0.00000 0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 0.00000 1.89413 A25 1.95336 0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91788 0.00000 -0.00000 0.00000 -0.00000 1.91788 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 -0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 -0.00000 0.00000 1.89555 A36 1.98878 -0.00000 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3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000102 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.986965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550560 2.613070 2 9 0 -3.555507 -0.924487 1.740377 3 9 0 -6.938738 -0.986778 -1.491328 4 8 0 -0.783485 0.306930 -1.221749 5 7 0 -2.203941 2.004668 0.784546 6 7 0 1.569243 -1.036891 0.238653 7 7 0 -1.994794 2.742633 -0.325238 8 7 0 -3.829909 3.466274 0.764799 9 7 0 8.696932 0.780181 -1.731235 10 6 0 -1.506685 -0.179444 -0.116632 11 6 0 -0.867547 -1.537789 0.291041 12 6 0 -1.387870 0.834098 1.047015 13 6 0 -2.976269 -0.397502 -0.489793 14 6 0 -0.783495 -2.491112 -0.903669 15 6 0 0.498765 -1.349437 0.899631 16 6 0 -3.934638 -0.764444 0.453134 17 6 0 -3.420283 -0.237481 -1.803048 18 6 0 2.669160 -0.932604 1.066611 19 6 0 -5.270056 -0.968570 0.152860 20 6 0 -4.752036 -0.433283 -2.158132 21 6 0 -3.306790 2.438569 1.412954 22 6 0 2.416283 -1.173651 2.389637 23 6 0 -5.651811 -0.795560 -1.168961 24 6 0 3.973952 -0.574157 0.479412 25 6 0 -2.993641 3.608029 -0.292566 26 6 0 5.158131 -0.666418 1.223082 27 6 0 4.034350 -0.132014 -0.848470 28 6 0 6.375400 -0.316942 0.660530 29 6 0 5.247170 0.218471 -1.422404 30 6 0 6.421054 0.127676 -0.666447 31 6 0 7.681723 0.489098 -1.256164 32 1 0 -1.519435 -1.969352 1.057737 33 1 0 -0.343561 1.144353 1.131943 34 1 0 -1.718980 0.407373 1.993643 35 1 0 -0.125215 -2.073266 -1.666056 36 1 0 -1.773569 -2.651021 -1.336570 37 1 0 -0.383520 -3.455334 -0.583047 38 1 0 -1.026601 1.241769 -1.341652 39 1 0 -2.695071 0.039470 -2.559115 40 1 0 -5.980301 -1.249137 0.920343 41 1 0 -5.093600 -0.310076 -3.178663 42 1 0 -3.674861 1.985510 2.323021 43 1 0 3.095588 -1.143311 3.228600 44 1 0 -3.115185 4.364805 -1.054150 45 1 0 5.135390 -1.024946 2.246355 46 1 0 3.117499 -0.064798 -1.421994 47 1 0 7.289599 -0.391538 1.238411 48 1 0 5.290841 0.562813 -2.449544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531226 4.239656 6.295513 0.000000 5 N 4.975511 3.364564 6.045382 2.987512 0.000000 6 N 2.561245 5.341430 8.682227 3.077979 4.877089 7 N 5.885792 4.488915 6.301655 2.864202 1.349057 8 N 7.045056 4.506199 5.880868 4.817523 2.186425 9 N 9.345235 12.848356 15.737022 9.505885 11.254224 10 C 3.802581 2.863782 5.661164 1.407430 2.463460 11 C 2.834448 3.114779 6.351363 2.387172 3.818180 12 C 3.569803 2.876112 6.369529 2.406341 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826809 14 C 3.953229 4.138762 6.363598 2.816064 5.007971 15 C 1.744557 4.162278 7.820783 2.981269 4.309046 16 C 5.225257 1.351425 3.585384 3.725968 3.282244 17 C 6.219612 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261031 9.942720 4.323632 5.696863 19 C 6.536644 2.337056 2.342687 4.862691 4.317433 20 C 7.373749 4.107473 2.352159 4.144167 4.593010 21 C 5.820242 3.388098 5.775717 4.225235 1.341433 22 C 1.715280 6.012146 10.129819 5.047053 5.833052 23 C 7.480528 3.588225 1.340398 4.991880 4.852347 24 C 3.981054 7.642351 11.096886 5.128691 6.701478 25 C 7.009130 4.999225 6.173579 4.079881 2.086759 26 C 4.698481 8.732794 12.401810 6.498262 7.843922 27 C 4.972886 8.058292 11.025086 4.852168 6.793263 28 C 6.073749 10.007902 13.503534 7.428447 8.888777 29 C 6.290308 9.423198 12.245559 6.034641 7.973719 30 C 6.755954 10.316571 13.431548 7.228131 8.945335 31 C 8.189650 11.715495 14.696645 8.467238 10.207242 32 H 2.789400 2.388164 6.068939 3.304411 4.041783 33 H 3.266425 3.868706 7.410778 2.536667 2.078904 34 H 3.217480 2.282723 6.429195 3.350222 2.061178 35 H 4.400460 4.968942 6.901817 2.509195 5.191926 36 H 4.818616 3.952699 5.428870 3.121366 5.134179 37 H 3.891810 4.676001 7.063258 3.836996 5.915730 38 H 5.159594 4.537283 6.319983 0.973348 2.547325 39 H 6.418938 4.489454 4.494671 2.348242 3.909383 40 H 6.954111 2.580209 2.608369 5.832392 4.986640 41 H 8.326052 5.190393 2.590282 4.773604 5.423577 42 H 5.677797 2.970151 5.834093 4.872687 2.128586 43 H 2.451422 6.819073 11.090082 6.079146 6.630851 44 H 7.964980 5.998322 6.591670 4.683083 3.127525 45 H 4.424148 8.706194 12.639474 6.988185 8.073490 46 H 4.904783 7.434290 10.098651 3.923768 6.121212 47 H 6.774657 10.869790 14.500046 8.468466 9.801790 48 H 7.116451 9.900777 12.364546 6.202451 8.289152 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050260 2.253771 0.000000 9 N 7.614865 10.960887 13.052472 0.000000 10 C 3.212907 2.969899 4.411978 10.375048 0.000000 11 C 2.488290 4.469060 5.834440 10.046982 1.555569 12 C 3.591457 2.427744 3.601604 10.460632 1.547727 13 C 4.647702 3.294058 4.151080 11.797955 1.531822 14 C 2.992496 5.403140 6.896005 10.063037 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514792 4.082701 4.243475 12.911774 2.561604 17 C 5.450042 3.618981 4.525421 12.160086 2.551318 18 C 1.380655 6.098941 7.853605 6.862624 4.405110 19 C 6.840178 4.972821 4.702801 14.201574 3.854647 20 C 6.787303 4.587846 4.959878 13.510347 3.842455 21 C 6.101926 2.198886 1.322852 12.519006 3.526189 22 C 2.315797 6.493491 7.948831 7.761804 4.760201 23 C 7.360926 5.157950 5.022149 14.445952 4.320771 24 C 2.460633 6.875644 8.792427 5.387739 5.527065 25 C 6.532793 1.321996 1.355529 12.113463 4.072707 26 C 3.739849 8.073615 9.903233 4.831538 6.815552 27 C 2.842075 6.699846 8.797549 4.832293 5.589356 28 C 4.878059 8.966208 10.884481 3.509093 7.921499 29 C 4.226369 7.747336 9.885618 3.508811 6.890423 30 C 5.071045 8.819349 10.875520 2.595988 7.952714 31 C 6.474993 9.978978 12.060909 1.158047 9.282904 32 H 3.328711 4.933699 5.913555 10.941319 2.140812 33 H 3.035557 2.721111 4.204847 9.490043 2.159684 34 H 3.997286 3.302533 3.914455 11.068195 2.200610 35 H 2.751940 5.337228 7.093682 9.272361 2.809935 36 H 4.032509 5.492107 6.787164 11.025439 2.769146 37 H 3.215173 6.409170 7.848754 10.085263 3.494352 38 H 3.798429 2.055015 4.152601 9.742276 1.936750 39 H 5.212526 3.575987 4.907061 11.446037 2.725051 40 H 7.583229 5.776675 5.184929 15.052248 4.715167 41 H 7.523282 5.202275 5.604340 13.909079 4.717950 42 H 6.401571 3.226319 2.155171 13.074826 3.916621 43 H 3.358696 7.324091 8.676468 7.724949 5.770662 44 H 7.265914 2.101911 2.150991 12.362608 4.910846 45 H 4.092483 8.464471 10.136205 5.635982 7.100405 46 H 2.469779 5.934651 8.094258 5.651521 4.806266 47 H 5.842813 9.923103 11.779239 3.488884 8.902568 48 H 4.861661 7.895870 10.097038 3.487789 7.224942 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840834 4.494067 17 C 3.548587 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425055 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854237 5.829409 20 C 4.723096 4.816309 2.436797 4.643022 6.144929 21 C 4.797919 2.527943 3.431179 6.002959 5.393953 22 C 3.914108 4.506137 6.162236 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161955 6.512713 24 C 4.940059 5.572656 7.019697 5.312338 3.585327 25 C 5.598243 3.473856 4.010422 6.515959 6.180186 26 C 6.159284 6.718086 8.317134 6.569284 4.720257 27 C 5.225254 5.824663 7.024807 5.364701 4.127752 28 C 7.354405 7.857648 9.422497 7.643527 5.971437 29 C 6.588635 7.106390 8.299045 6.631730 5.513396 30 C 7.537524 8.025851 9.413645 7.669410 6.301427 31 C 8.921442 9.363822 10.722228 8.981415 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189733 2.642436 34 H 2.721663 1.089878 2.897594 4.203661 3.033419 35 H 2.160560 4.172267 3.510027 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766342 3.750259 39 H 3.735101 3.917190 2.133568 3.577495 4.908418 40 H 5.159418 5.044436 3.426072 5.645911 6.479875 41 H 5.604074 5.735671 3.423559 5.339431 6.999092 42 H 4.942023 2.860816 3.752159 6.229901 5.528748 43 H 4.948869 5.363847 7.158920 5.825761 3.494292 44 H 6.457711 4.456950 4.797641 7.243136 7.037787 45 H 6.334155 6.888207 8.583660 6.863344 4.839138 46 H 4.580915 5.215589 6.173630 4.623139 3.728003 47 H 8.291588 8.765688 10.410320 8.612291 6.866423 48 H 7.060388 7.543521 8.550318 6.972356 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767529 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402167 4.185307 6.869988 4.129267 4.805094 22 C 6.652195 7.247105 1.368375 8.007811 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745817 1.475049 9.258179 9.116981 25 C 4.534321 4.153496 7.384580 5.130861 4.785864 26 C 9.125836 9.106626 2.508050 10.487314 10.473699 27 C 8.099315 7.516241 2.484395 9.395448 8.888562 28 C 10.321829 10.101036 3.778909 11.674716 11.479469 29 C 9.422811 8.687780 3.763815 10.700587 10.047397 30 C 10.454172 9.913481 4.266661 11.770942 11.286175 31 C 11.808171 11.139189 5.704586 13.109489 12.500507 32 H 2.765963 3.846646 4.315004 3.985915 4.811551 33 H 4.123121 4.471002 3.659851 5.449165 5.722603 34 H 2.942016 4.210122 4.680887 4.229874 5.209929 35 H 4.551449 3.774433 4.071499 5.567602 4.933473 36 H 3.381189 2.958791 5.335361 4.156256 3.803234 37 H 4.574385 4.589652 4.290034 5.532068 5.540542 38 H 3.962679 2.851452 4.917955 5.012591 4.165489 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413395 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335597 4.693713 7.095108 3.997604 5.204959 43 H 7.567750 8.282185 2.213693 8.914859 9.544958 44 H 5.408567 4.672790 8.125196 5.877519 5.188420 45 H 9.249266 9.498279 2.735437 10.614104 10.840238 46 H 7.330638 6.551154 2.673434 8.581844 7.912475 47 H 11.257851 11.134440 4.655182 12.619679 12.511563 48 H 9.761999 8.771665 4.633878 10.984088 10.096361 21 22 23 24 25 21 C 0.000000 22 C 6.837807 0.000000 23 C 4.756574 8.826138 0.000000 24 C 7.934559 2.536669 9.768391 0.000000 25 C 2.091530 7.702334 5.217809 8.162964 0.000000 26 C 9.018419 3.022560 11.072190 1.401369 9.328422 27 C 8.100263 3.766761 9.714150 1.400860 7.980577 28 C 10.094741 4.404358 12.174971 2.421965 10.202584 29 C 9.281073 4.948089 10.948985 2.422033 8.982016 30 C 10.212497 5.203009 12.118538 2.791751 10.044358 31 C 11.474844 6.616756 13.395561 4.229692 11.163317 32 H 4.769757 4.230482 4.838646 5.697222 5.924844 33 H 3.245719 3.817286 6.102044 4.692546 3.888683 34 H 2.642744 4.444868 5.188089 5.972083 4.134696 35 H 6.321343 4.870027 5.694111 4.863490 6.510872 36 H 5.984529 5.798457 4.302510 6.375355 6.461752 37 H 6.875145 4.677801 5.930647 5.330813 7.535795 38 H 3.770868 5.622297 5.056985 5.623113 3.251002 39 H 4.680513 7.217184 3.372257 7.354254 4.238042 40 H 4.581431 8.524503 2.163060 9.986850 5.829524 41 H 5.641869 9.388827 2.141541 9.781194 5.300088 42 H 1.081185 6.861980 4.882276 8.273761 3.152447 43 H 7.557571 1.079923 9.796758 2.941682 8.488378 44 H 3.135873 8.551684 5.751262 8.775022 1.080506 45 H 9.163018 2.726937 11.317275 2.161998 9.694933 46 H 7.454882 4.031103 8.803342 2.146696 7.218816 47 H 10.969203 5.068158 13.169615 3.406309 11.139365 48 H 9.610235 5.890337 11.100752 3.406711 9.086173 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455182 1.437942 32 H 6.805503 6.152557 8.075683 7.531574 8.391765 33 H 5.792737 4.971645 6.892173 6.215965 7.073037 34 H 7.002960 6.439670 8.235340 7.760948 8.568225 35 H 6.183857 4.662497 7.124301 5.845848 6.978324 36 H 7.651074 6.349453 8.708733 7.584993 8.678829 37 H 6.461428 5.534661 7.555064 6.775399 7.690718 38 H 6.962036 5.267232 7.824828 6.357190 7.560732 39 H 8.745060 6.945560 9.631541 8.025169 9.310945 40 H 11.157772 10.230830 12.393540 11.562804 12.578041 41 H 11.162451 9.422365 12.094520 10.502158 11.793647 42 H 9.287859 8.600825 10.443797 9.836324 10.691864 43 H 2.916095 4.304242 4.246768 5.302414 5.276886 44 H 9.947197 8.448641 10.720545 9.341128 10.442386 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398666 3.329166 0.000000 34 H 9.946916 2.562139 1.782539 0.000000 35 H 8.226906 3.061649 4.269607 4.699686 0.000000 36 H 9.963401 2.502391 4.747983 4.521844 1.777480 37 H 9.003320 2.488095 4.909165 4.831489 1.774752 38 H 8.741208 4.038719 2.568017 3.507107 3.450680 39 H 10.467936 4.301058 4.513787 4.670729 3.444614 40 H 13.943082 4.520720 6.127512 4.696259 6.453734 41 H 12.943861 5.785752 6.577200 6.217358 5.484676 42 H 12.000908 4.678433 3.636450 2.534655 6.707189 43 H 6.618950 5.166569 4.632183 5.206708 5.932625 44 H 11.473235 6.864985 4.778307 5.186492 7.124823 45 H 4.587350 6.825791 5.997223 7.006982 6.639269 46 H 4.600700 5.592634 4.468062 5.939786 3.822133 47 H 2.674357 8.951046 7.786875 9.075413 8.139016 48 H 2.673182 8.068007 6.701621 8.300823 6.074243 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801230 0.000000 39 H 3.095566 4.632684 2.389880 0.000000 40 H 4.975493 6.200922 5.988354 4.955792 0.000000 41 H 4.460486 6.230146 4.724755 2.501792 4.297665 42 H 6.205235 6.991490 4.582167 5.346242 4.212541 43 H 6.842708 5.654935 6.600626 8.272143 9.365416 44 H 7.148532 8.296897 3.768049 4.598906 6.604836 45 H 7.950798 6.661131 7.482108 9.248873 11.196748 46 H 5.533389 4.945372 4.345934 5.923672 9.468852 47 H 9.689004 8.460573 8.859097 10.691145 13.301386 48 H 7.840493 7.199145 6.449689 8.003792 11.902854 41 42 43 44 45 41 H 0.000000 42 H 6.127892 0.000000 43 H 10.431208 7.513226 0.000000 44 H 5.502926 4.168881 9.341038 0.000000 45 H 11.600608 9.310706 2.267070 10.393014 0.000000 46 H 8.400488 8.022783 4.774065 7.655262 4.295411 47 H 13.147653 11.271473 4.702737 11.667826 2.461254 48 H 10.446538 10.255986 6.322287 9.330785 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6608321793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3356 1630. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000794 -0.000003159 -0.000001972 2 9 0.000000544 -0.000002420 -0.000000132 3 9 -0.000000267 0.000001283 0.000000635 4 8 -0.000000314 0.000001477 0.000000720 5 7 0.000000083 -0.000001130 0.000003165 6 7 0.000000079 -0.000000135 -0.000001547 7 7 -0.000000191 0.000000306 0.000004117 8 7 -0.000000045 -0.000001201 0.000005462 9 7 -0.000000526 0.000002763 -0.000001083 10 6 -0.000000072 0.000000034 0.000000206 11 6 0.000000237 -0.000000448 -0.000001578 12 6 0.000000161 -0.000001429 0.000001491 13 6 -0.000000013 0.000000342 0.000000443 14 6 -0.000000037 0.000001049 -0.000002721 15 6 0.000000311 -0.000001142 -0.000001666 16 6 0.000000088 -0.000000896 0.000000104 17 6 -0.000000459 0.000001911 0.000000618 18 6 0.000000462 -0.000001139 -0.000001716 19 6 0.000000142 -0.000000599 0.000000240 20 6 -0.000000523 0.000002257 0.000000770 21 6 0.000000111 -0.000002059 0.000003792 22 6 0.000000642 -0.000002757 -0.000001968 23 6 -0.000000267 0.000000989 0.000000543 24 6 0.000000159 -0.000000307 -0.000001582 25 6 -0.000000412 -0.000000005 0.000005042 26 6 0.000000243 -0.000001121 -0.000002008 27 6 -0.000000191 0.000001277 -0.000000993 28 6 0.000000181 -0.000000377 -0.000001761 29 6 -0.000000508 0.000002111 -0.000001028 30 6 -0.000000218 0.000001286 -0.000001323 31 6 -0.000000172 0.000002104 -0.000001292 32 1 0.000000382 -0.000001414 -0.000001908 33 1 0.000000178 -0.000001433 0.000001555 34 1 0.000000489 -0.000002582 0.000001045 35 1 -0.000000268 0.000001996 -0.000002398 36 1 -0.000000144 0.000001476 -0.000002699 37 1 0.000000110 0.000000653 -0.000004024 38 1 -0.000000432 0.000001513 0.000001868 39 1 -0.000000651 0.000002906 0.000000812 40 1 0.000000316 -0.000001595 0.000000054 41 1 -0.000000761 0.000003484 0.000000991 42 1 0.000000446 -0.000003142 0.000003432 43 1 0.000000876 -0.000003751 -0.000002039 44 1 -0.000000600 0.000001051 0.000006220 45 1 0.000000654 -0.000002356 -0.000002418 46 1 -0.000000334 0.000001940 -0.000000763 47 1 0.000000357 -0.000000970 -0.000002166 48 1 -0.000000639 0.000003361 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000033 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= 7.28D-12 DEPred=-1.99D-11 R=-3.66D-01 Trust test=-3.66D-01 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.76654619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59704 0.40296 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 -0.00000 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-3.13882 D115 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 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 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.341235D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550564 2.613070 2 9 0 -3.555507 -0.924487 1.740377 3 9 0 -6.938738 -0.986774 -1.491328 4 8 0 -0.783484 0.306930 -1.221748 5 7 0 -2.203940 2.004667 0.784548 6 7 0 1.569242 -1.036892 0.238653 7 7 0 -1.994791 2.742634 -0.325235 8 7 0 -3.829910 3.466271 0.764798 9 7 0 8.696931 0.780184 -1.731235 10 6 0 -1.506684 -0.179444 -0.116632 11 6 0 -0.867547 -1.537790 0.291040 12 6 0 -1.387869 0.834097 1.047016 13 6 0 -2.976269 -0.397501 -0.489793 14 6 0 -0.783495 -2.491113 -0.903669 15 6 0 0.498765 -1.349438 0.899631 16 6 0 -3.934638 -0.764443 0.453134 17 6 0 -3.420282 -0.237479 -1.803048 18 6 0 2.669160 -0.932606 1.066610 19 6 0 -5.270055 -0.968569 0.152860 20 6 0 -4.752035 -0.433280 -2.158132 21 6 0 -3.306791 2.438566 1.412953 22 6 0 2.416283 -1.173653 2.389637 23 6 0 -5.651811 -0.795557 -1.168960 24 6 0 3.973952 -0.574157 0.479412 25 6 0 -2.993640 3.608028 -0.292565 26 6 0 5.158130 -0.666411 1.223084 27 6 0 4.034350 -0.132021 -0.848473 28 6 0 6.375399 -0.316935 0.660532 29 6 0 5.247170 0.218464 -1.422406 30 6 0 6.421054 0.127677 -0.666448 31 6 0 7.681722 0.489100 -1.256165 32 1 0 -1.519436 -1.969352 1.057736 33 1 0 -0.343560 1.144352 1.131944 34 1 0 -1.718979 0.407371 1.993644 35 1 0 -0.125215 -2.073266 -1.666057 36 1 0 -1.773570 -2.651021 -1.336571 37 1 0 -0.383522 -3.455334 -0.583048 38 1 0 -1.026600 1.241770 -1.341651 39 1 0 -2.695070 0.039473 -2.559114 40 1 0 -5.980301 -1.249136 0.920343 41 1 0 -5.093600 -0.310072 -3.178662 42 1 0 -3.674863 1.985506 2.323019 43 1 0 3.095588 -1.143315 3.228600 44 1 0 -3.115184 4.364804 -1.054149 45 1 0 5.135389 -1.024934 2.246359 46 1 0 3.117500 -0.064811 -1.421998 47 1 0 7.289597 -0.391525 1.238414 48 1 0 5.290842 0.562801 -2.449548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531226 4.239656 6.295513 0.000000 5 N 4.975512 3.364564 6.045382 2.987512 0.000000 6 N 2.561245 5.341429 8.682227 3.077978 4.877088 7 N 5.885792 4.488916 6.301655 2.864202 1.349057 8 N 7.045057 4.506197 5.880861 4.817521 2.186425 9 N 9.345235 12.848355 15.737021 9.505883 11.254222 10 C 3.802582 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569804 2.876112 6.369529 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826809 14 C 3.953229 4.138761 6.363598 2.816064 5.007971 15 C 1.744557 4.162277 7.820783 2.981269 4.309046 16 C 5.225257 1.351425 3.585384 3.725968 3.282244 17 C 6.219612 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261031 9.942720 4.323631 5.696862 19 C 6.536644 2.337056 2.342687 4.862691 4.317433 20 C 7.373750 4.107473 2.352159 4.144167 4.593010 21 C 5.820243 3.388096 5.775712 4.225234 1.341433 22 C 1.715280 6.012146 10.129818 5.047053 5.833052 23 C 7.480529 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642350 11.096885 5.128690 6.701477 25 C 7.009130 4.999224 6.173575 4.079879 2.086759 26 C 4.698481 8.732792 12.401809 6.498259 7.843918 27 C 4.972886 8.058292 11.025086 4.852168 6.793265 28 C 6.073749 10.007900 13.503533 7.428445 8.888772 29 C 6.290309 9.423198 12.245558 6.034640 7.973720 30 C 6.755954 10.316570 13.431547 7.228129 8.945334 31 C 8.189650 11.715494 14.696644 8.467236 10.207240 32 H 2.789400 2.388164 6.068939 3.304411 4.041783 33 H 3.266426 3.868706 7.410778 2.536666 2.078904 34 H 3.217480 2.282723 6.429195 3.350222 2.061178 35 H 4.400460 4.968942 6.901817 2.509195 5.191926 36 H 4.818615 3.952698 5.428870 3.121366 5.134179 37 H 3.891810 4.676000 7.063258 3.836997 5.915730 38 H 5.159595 4.537283 6.319983 0.973348 2.547324 39 H 6.418939 4.489454 4.494670 2.348243 3.909383 40 H 6.954112 2.580209 2.608369 5.832392 4.986640 41 H 8.326052 5.190393 2.590282 4.773604 5.423577 42 H 5.677798 2.970148 5.834087 4.872685 2.128586 43 H 2.451422 6.819073 11.090082 6.079145 6.630851 44 H 7.964981 5.998321 6.591667 4.683081 3.127525 45 H 4.424148 8.706192 12.639474 6.988182 8.073483 46 H 4.904783 7.434291 10.098650 3.923770 6.121218 47 H 6.774657 10.869788 14.500045 8.468464 9.801784 48 H 7.116451 9.900777 12.364545 6.202451 8.289156 6 7 8 9 10 6 N 0.000000 7 N 5.225430 0.000000 8 N 7.050259 2.253771 0.000000 9 N 7.614865 10.960883 13.052470 0.000000 10 C 3.212907 2.969899 4.411976 10.375047 0.000000 11 C 2.488290 4.469060 5.834438 10.046982 1.555570 12 C 3.591456 2.427744 3.601604 10.460630 1.547727 13 C 4.647701 3.294059 4.151077 11.797954 1.531821 14 C 2.992496 5.403140 6.896002 10.063038 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514792 4.082702 4.243471 12.911773 2.561604 17 C 5.450042 3.618981 4.525416 12.160084 2.551318 18 C 1.380655 6.098939 7.853605 6.862624 4.405110 19 C 6.840177 4.972822 4.702796 14.201572 3.854647 20 C 6.787303 4.587846 4.959872 13.510345 3.842455 21 C 6.101925 2.198886 1.322852 12.519005 3.526187 22 C 2.315797 6.493490 7.948832 7.761805 4.760200 23 C 7.360926 5.157951 5.022143 14.445951 4.320771 24 C 2.460633 6.875642 8.792427 5.387739 5.527064 25 C 6.532792 1.321996 1.355529 12.113460 4.072706 26 C 3.739850 8.073609 9.903229 4.831538 6.815550 27 C 2.842074 6.699848 8.797552 4.832293 5.589356 28 C 4.878059 8.966202 10.884477 3.509093 7.921497 29 C 4.226368 7.747336 9.885620 3.508811 6.890423 30 C 5.071045 8.819346 10.875519 2.595988 7.952713 31 C 6.474993 9.978975 12.060908 1.158047 9.282903 32 H 3.328711 4.933699 5.913553 10.941319 2.140811 33 H 3.035557 2.721110 4.204847 9.490041 2.159684 34 H 3.997285 3.302533 3.914455 11.068193 2.200610 35 H 2.751941 5.337228 7.093679 9.272362 2.809935 36 H 4.032510 5.492108 6.787160 11.025439 2.769146 37 H 3.215174 6.409170 7.848752 10.085265 3.494352 38 H 3.798428 2.055015 4.152599 9.742273 1.936750 39 H 5.212526 3.575987 4.907056 11.446036 2.725052 40 H 7.583228 5.776675 5.184924 15.052247 4.715167 41 H 7.523282 5.202275 5.604334 13.909077 4.717950 42 H 6.401571 3.226319 2.155171 13.074825 3.916619 43 H 3.358696 7.324090 8.676469 7.724950 5.770661 44 H 7.265913 2.101911 2.150991 12.362605 4.910845 45 H 4.092485 8.464463 10.136199 5.635982 7.100403 46 H 2.469778 5.934657 8.094264 5.651521 4.806267 47 H 5.842814 9.923095 11.779233 3.488884 8.902566 48 H 4.861660 7.895873 10.097042 3.487789 7.224942 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840833 4.494067 17 C 3.548587 3.660852 1.395490 3.583349 4.888748 18 C 3.670975 4.425054 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854237 5.829409 20 C 4.723096 4.816309 2.436797 4.643023 6.144929 21 C 4.797917 2.527943 3.431175 6.002957 5.393953 22 C 3.914108 4.506136 6.162235 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161955 6.512713 24 C 4.940059 5.572655 7.019696 5.312338 3.585327 25 C 5.598242 3.473855 4.010419 6.515957 6.180185 26 C 6.159285 6.718082 8.317133 6.569287 4.720258 27 C 5.225253 5.824665 7.024806 5.364699 4.127751 28 C 7.354405 7.857644 9.422496 7.643529 5.971437 29 C 6.588634 7.106391 8.299044 6.631728 5.513395 30 C 7.537524 8.025849 9.413644 7.669411 6.301427 31 C 8.921442 9.363821 10.722227 8.981415 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189733 2.642436 34 H 2.721663 1.089878 2.897595 4.203661 3.033419 35 H 2.160560 4.172267 3.510027 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766343 3.750259 39 H 3.735101 3.917190 2.133568 3.577496 4.908419 40 H 5.159418 5.044436 3.426072 5.645911 6.479875 41 H 5.604074 5.735670 3.423559 5.339432 6.999092 42 H 4.942021 2.860816 3.752155 6.229898 5.528748 43 H 4.948869 5.363847 7.158919 5.825761 3.494292 44 H 6.457710 4.456950 4.797639 7.243135 7.037786 45 H 6.334156 6.888201 8.583659 6.863348 4.839139 46 H 4.580913 5.215593 6.173630 4.623134 3.728002 47 H 8.291588 8.765683 10.410319 8.612294 6.866424 48 H 7.060387 7.543523 8.550318 6.972353 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767529 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402163 4.185303 6.869989 4.129263 4.805089 22 C 6.652195 7.247104 1.368375 8.007811 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745817 1.475049 9.258179 9.116981 25 C 4.534319 4.153493 7.384580 5.130858 4.785861 26 C 9.125835 9.106625 2.508050 10.487313 10.473698 27 C 8.099315 7.516241 2.484395 9.395448 8.888562 28 C 10.321828 10.101035 3.778909 11.674715 11.479468 29 C 9.422811 8.687779 3.763815 10.700586 10.047396 30 C 10.454171 9.913480 4.266661 11.770941 11.286173 31 C 11.808170 11.139187 5.704586 13.109488 12.500506 32 H 2.765963 3.846646 4.315004 3.985915 4.811551 33 H 4.123121 4.471001 3.659850 5.449165 5.722602 34 H 2.942017 4.210122 4.680886 4.229875 5.209930 35 H 4.551449 3.774433 4.071500 5.567602 4.933473 36 H 3.381188 2.958792 5.335361 4.156256 3.803235 37 H 4.574385 4.589652 4.290035 5.532068 5.540543 38 H 3.962680 2.851452 4.917954 5.012592 4.165490 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335592 4.693708 7.095108 3.997598 5.204953 43 H 7.567750 8.282185 2.213693 8.914859 9.544958 44 H 5.408565 4.672787 8.125195 5.877517 5.188417 45 H 9.249265 9.498278 2.735437 10.614103 10.840238 46 H 7.330638 6.551153 2.673434 8.581844 7.912474 47 H 11.257850 11.134439 4.655182 12.619678 12.511562 48 H 9.761998 8.771664 4.633878 10.984087 10.096360 21 22 23 24 25 21 C 0.000000 22 C 6.837808 0.000000 23 C 4.756569 8.826138 0.000000 24 C 7.934559 2.536669 9.768391 0.000000 25 C 2.091530 7.702334 5.217806 8.162963 0.000000 26 C 9.018415 3.022559 11.072189 1.401369 9.328417 27 C 8.100266 3.766761 9.714149 1.400860 7.980579 28 C 10.094737 4.404358 12.174970 2.421965 10.202579 29 C 9.281076 4.948089 10.948984 2.422033 8.982017 30 C 10.212496 5.203009 12.118537 2.791751 10.044356 31 C 11.474843 6.616756 13.395560 4.229692 11.163314 32 H 4.769755 4.230482 4.838646 5.697222 5.924843 33 H 3.245720 3.817286 6.102043 4.692545 3.888683 34 H 2.642745 4.444867 5.188089 5.972082 4.134696 35 H 6.321341 4.870028 5.694111 4.863490 6.510871 36 H 5.984526 5.798457 4.302510 6.375356 6.461750 37 H 6.875143 4.677802 5.930647 5.330814 7.535793 38 H 3.770867 5.622297 5.056985 5.623111 3.251001 39 H 4.680510 7.217184 3.372257 7.354253 4.238039 40 H 4.581426 8.524502 2.163060 9.986850 5.829522 41 H 5.641864 9.388827 2.141541 9.781193 5.300084 42 H 1.081185 6.861981 4.882269 8.273762 3.152447 43 H 7.557572 1.079923 9.796757 2.941683 8.488378 44 H 3.135873 8.551684 5.751259 8.775021 1.080506 45 H 9.163013 2.726937 11.317274 2.161998 9.694926 46 H 7.454888 4.031104 8.803342 2.146696 7.218822 47 H 10.969198 5.068158 13.169613 3.406309 11.139357 48 H 9.610239 5.890338 11.100751 3.406711 9.086177 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805504 6.152557 8.075684 7.531574 8.391765 33 H 5.792733 4.971647 6.892169 6.215966 7.073036 34 H 7.002956 6.439671 8.235336 7.760948 8.568223 35 H 6.183859 4.662495 7.124303 5.845846 6.978324 36 H 7.651076 6.349451 8.708735 7.584992 8.678829 37 H 6.461432 5.534659 7.555068 6.775397 7.690720 38 H 6.962033 5.267232 7.824824 6.357190 7.560730 39 H 8.745059 6.945560 9.631540 8.025168 9.310944 40 H 11.157771 10.230830 12.393539 11.562804 12.578041 41 H 11.162451 9.422364 12.094519 10.502157 11.793646 42 H 9.287856 8.600828 10.443795 9.836327 10.691864 43 H 2.916095 4.304243 4.246768 5.302415 5.276887 44 H 9.947192 8.448643 10.720539 9.341130 10.442383 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398664 3.329166 0.000000 34 H 9.946915 2.562139 1.782539 0.000000 35 H 8.226907 3.061649 4.269607 4.699687 0.000000 36 H 9.963401 2.502391 4.747984 4.521844 1.777480 37 H 9.003321 2.488095 4.909166 4.831489 1.774752 38 H 8.741206 4.038719 2.568016 3.507107 3.450681 39 H 10.467935 4.301058 4.513787 4.670729 3.444615 40 H 13.943081 4.520719 6.127512 4.696260 6.453734 41 H 12.943860 5.785752 6.577200 6.217358 5.484676 42 H 12.000908 4.678430 3.636451 2.534655 6.707187 43 H 6.618951 5.166569 4.632183 5.206707 5.932626 44 H 11.473232 6.864984 4.778306 5.186492 7.124821 45 H 4.587350 6.825793 5.997216 7.006977 6.639274 46 H 4.600700 5.592632 4.468068 5.939789 3.822128 47 H 2.674357 8.951047 7.786869 9.075409 8.139020 48 H 2.673182 8.068006 6.701624 8.300825 6.074239 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801231 0.000000 39 H 3.095566 4.632685 2.389881 0.000000 40 H 4.975493 6.200922 5.988354 4.955792 0.000000 41 H 4.460487 6.230147 4.724755 2.501792 4.297665 42 H 6.205231 6.991487 4.582166 5.346239 4.212535 43 H 6.842708 5.654936 6.600625 8.272143 9.365415 44 H 7.148530 8.296895 3.768047 4.598902 6.604834 45 H 7.950802 6.661138 7.482103 9.248872 11.196747 46 H 5.533385 4.945365 4.345937 5.923671 9.468852 47 H 9.689007 8.460579 8.859092 10.691144 13.301385 48 H 7.840490 7.199141 6.449690 8.003791 11.902854 41 42 43 44 45 41 H 0.000000 42 H 6.127886 0.000000 43 H 10.431208 7.513228 0.000000 44 H 5.502922 4.168881 9.341038 0.000000 45 H 11.600607 9.310702 2.267068 10.393006 0.000000 46 H 8.400487 8.022789 4.774066 7.655269 4.295411 47 H 13.147652 11.271469 4.702737 11.667818 2.461254 48 H 10.446537 10.255991 6.322289 9.330789 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610247932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2356 2249. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 2 cycles NFock= 2 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 0.000000757 -0.000003128 -0.000001992 2 9 0.000000522 -0.000002413 -0.000000139 3 9 -0.000000272 0.000001280 0.000000632 4 8 -0.000000325 0.000001432 0.000000683 5 7 -0.000000018 -0.000001125 0.000003206 6 7 0.000000072 -0.000000172 -0.000001539 7 7 -0.000000261 0.000000153 0.000004066 8 7 -0.000000085 -0.000001228 0.000005393 9 7 -0.000000513 0.000002746 -0.000001093 10 6 -0.000000004 0.000000035 0.000000233 11 6 0.000000234 -0.000000463 -0.000001563 12 6 0.000000157 -0.000001365 0.000001491 13 6 -0.000000043 0.000000333 0.000000410 14 6 -0.000000035 0.000001036 -0.000002727 15 6 0.000000318 -0.000001126 -0.000001670 16 6 0.000000093 -0.000000890 0.000000143 17 6 -0.000000460 0.000001920 0.000000617 18 6 0.000000430 -0.000001096 -0.000001727 19 6 0.000000128 -0.000000596 0.000000214 20 6 -0.000000534 0.000002249 0.000000773 21 6 0.000000276 -0.000002085 0.000003817 22 6 0.000000662 -0.000002791 -0.000001941 23 6 -0.000000234 0.000000980 0.000000557 24 6 0.000000186 -0.000000299 -0.000001594 25 6 -0.000000396 0.000000173 0.000005133 26 6 0.000000252 -0.000001144 -0.000002020 27 6 -0.000000202 0.000001306 -0.000000991 28 6 0.000000180 -0.000000399 -0.000001778 29 6 -0.000000491 0.000002130 -0.000000988 30 6 -0.000000195 0.000001282 -0.000001341 31 6 -0.000000224 0.000002120 -0.000001265 32 1 0.000000394 -0.000001418 -0.000001917 33 1 0.000000189 -0.000001450 0.000001575 34 1 0.000000482 -0.000002579 0.000001028 35 1 -0.000000265 0.000002002 -0.000002400 36 1 -0.000000144 0.000001476 -0.000002700 37 1 0.000000109 0.000000661 -0.000004027 38 1 -0.000000437 0.000001509 0.000001872 39 1 -0.000000636 0.000002910 0.000000818 40 1 0.000000325 -0.000001594 0.000000058 41 1 -0.000000760 0.000003481 0.000000994 42 1 0.000000440 -0.000003122 0.000003424 43 1 0.000000890 -0.000003750 -0.000002045 44 1 -0.000000598 0.000001050 0.000006215 45 1 0.000000654 -0.000002388 -0.000002431 46 1 -0.000000336 0.000001967 -0.000000751 47 1 0.000000361 -0.000000999 -0.000002183 48 1 -0.000000642 0.000003389 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000027 Search for a local minimum. Step number 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= 4.09D-12 DEPred=-4.34D-12 R=-9.43D-01 Trust test=-9.43D-01 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.05347983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 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 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 -0.00000 0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 -0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10964 -0.00000 0.00000 0.00000 0.00000 2.10964 A59 2.25226 0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 -0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A84 3.14173 -0.00000 0.00000 0.00000 0.00000 3.14173 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 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D3 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12661 D5 -2.90018 -0.00000 0.00000 -0.00000 -0.00000 -2.90018 D6 -0.82132 -0.00000 0.00000 0.00000 0.00000 -0.82132 D7 1.30076 0.00000 0.00000 -0.00000 -0.00000 1.30076 D8 3.02896 -0.00000 0.00000 0.00001 0.00001 3.02897 D9 0.01402 -0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01988 0.00000 0.00000 0.00000 0.00000 -1.01987 D11 1.05748 -0.00000 0.00000 0.00000 0.00000 1.05748 D12 3.12683 -0.00000 0.00000 0.00000 0.00000 3.12683 D13 1.96648 0.00000 0.00000 0.00001 0.00001 1.96649 D14 -2.23935 -0.00000 0.00000 0.00001 0.00001 -2.23934 D15 -0.17000 -0.00000 0.00000 0.00001 0.00001 -0.16999 D16 -0.01983 -0.00000 0.00000 0.00000 0.00000 -0.01983 D17 3.12895 0.00000 0.00000 -0.00000 -0.00000 3.12895 D18 -3.01907 -0.00000 0.00000 -0.00001 -0.00001 -3.01907 D19 0.12971 0.00000 0.00000 -0.00001 -0.00001 0.12970 D20 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D21 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D25 3.13231 -0.00000 0.00000 0.00000 0.00000 3.13231 D26 0.01600 0.00000 0.00000 -0.00000 -0.00000 0.01600 D27 -3.13318 0.00000 0.00000 -0.00000 -0.00000 -3.13318 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 -0.92888 0.00000 0.00000 0.00000 0.00000 -0.92888 D31 1.22447 0.00000 0.00000 0.00000 0.00000 1.22447 D32 -3.00921 0.00000 0.00000 0.00000 0.00000 -3.00921 D33 -2.99496 0.00000 0.00000 -0.00000 -0.00000 -2.99496 D34 -0.84161 0.00000 0.00000 -0.00000 -0.00000 -0.84161 D35 1.20790 0.00000 0.00000 -0.00000 -0.00000 1.20790 D36 1.16506 -0.00000 0.00000 -0.00000 -0.00000 1.16506 D37 -2.96477 -0.00000 0.00000 0.00000 0.00000 -2.96477 D38 -0.91527 -0.00000 0.00000 0.00000 0.00000 -0.91527 D39 1.29053 0.00000 0.00000 -0.00000 -0.00000 1.29053 D40 -0.78989 0.00000 0.00000 -0.00000 -0.00000 -0.78990 D41 -2.90117 0.00000 0.00000 -0.00000 -0.00000 -2.90117 D42 -2.94490 0.00000 0.00000 0.00000 0.00000 -2.94490 D43 1.25786 0.00000 0.00000 -0.00000 -0.00000 1.25786 D44 -0.85342 0.00000 0.00000 -0.00000 -0.00000 -0.85342 D45 -0.83210 -0.00000 0.00000 -0.00000 -0.00000 -0.83210 D46 -2.91253 -0.00000 0.00000 -0.00000 -0.00000 -2.91253 D47 1.25938 -0.00000 0.00000 -0.00000 -0.00000 1.25938 D48 -3.04268 -0.00000 0.00000 0.00000 0.00000 -3.04268 D49 0.10015 0.00000 0.00000 0.00000 0.00000 0.10015 D50 1.18218 0.00000 0.00000 0.00000 0.00000 1.18218 D51 -1.95817 0.00000 0.00000 0.00000 0.00000 -1.95817 D52 -0.93663 0.00000 0.00000 0.00000 0.00000 -0.93663 D53 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 D54 1.10610 0.00000 0.00000 0.00000 0.00000 1.10610 D55 -0.99505 0.00000 0.00000 0.00000 0.00000 -0.99505 D56 -3.08737 0.00000 0.00000 0.00000 0.00000 -3.08737 D57 -1.06305 -0.00000 0.00000 0.00000 0.00000 -1.06305 D58 3.11899 -0.00000 0.00000 0.00000 0.00000 3.11899 D59 1.02667 -0.00000 0.00000 0.00000 0.00000 1.02667 D60 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D61 1.05316 -0.00000 0.00000 0.00000 0.00000 1.05316 D62 -1.03916 0.00000 0.00000 0.00000 0.00000 -1.03916 D63 1.86192 0.00000 0.00000 0.00000 0.00000 1.86192 D64 -1.28302 0.00000 0.00000 0.00000 0.00000 -1.28301 D65 -2.25662 0.00000 0.00000 0.00000 0.00000 -2.25662 D66 0.88163 0.00000 0.00000 0.00000 0.00000 0.88163 D67 -0.17297 0.00000 0.00000 0.00000 0.00000 -0.17297 D68 2.96528 0.00000 0.00000 0.00000 0.00000 2.96528 D69 0.00760 0.00000 0.00000 0.00000 0.00000 0.00760 D70 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D71 -3.13517 -0.00000 0.00000 -0.00000 -0.00000 -3.13517 D72 -0.00234 -0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D74 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00766 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12664 -0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95710 0.00000 0.00000 0.00002 0.00002 -2.95707 D90 0.18457 0.00000 0.00000 0.00002 0.00002 0.18459 D91 0.19265 0.00000 0.00000 0.00003 0.00003 0.19268 D92 -2.94887 0.00000 0.00000 0.00003 0.00003 -2.94885 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 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02108 0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00353 0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 0.00000 0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.712960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550560 2.613071 2 9 0 -3.555507 -0.924481 1.740379 3 9 0 -6.938738 -0.986785 -1.491326 4 8 0 -0.783486 0.306927 -1.221752 5 7 0 -2.203942 2.004670 0.784540 6 7 0 1.569243 -1.036889 0.238654 7 7 0 -1.994796 2.742632 -0.325247 8 7 0 -3.829906 3.466280 0.764795 9 7 0 8.696933 0.780183 -1.731233 10 6 0 -1.506685 -0.179444 -0.116633 11 6 0 -0.867547 -1.537788 0.291043 12 6 0 -1.387871 0.834100 1.047011 13 6 0 -2.976270 -0.397504 -0.489793 14 6 0 -0.783495 -2.491114 -0.903664 15 6 0 0.498765 -1.349434 0.899633 16 6 0 -3.934639 -0.764443 0.453135 17 6 0 -3.420283 -0.237487 -1.803048 18 6 0 2.669160 -0.932603 1.066611 19 6 0 -5.270056 -0.968571 0.152862 20 6 0 -4.752036 -0.433292 -2.158132 21 6 0 -3.306787 2.438576 1.412951 22 6 0 2.416284 -1.173650 2.389638 23 6 0 -5.651811 -0.795565 -1.168959 24 6 0 3.973953 -0.574156 0.479413 25 6 0 -2.993641 3.608031 -0.292572 26 6 0 5.158134 -0.666439 1.223076 27 6 0 4.034347 -0.131992 -0.848462 28 6 0 6.375403 -0.316963 0.660524 29 6 0 5.247168 0.218494 -1.422395 30 6 0 6.421055 0.127678 -0.666446 31 6 0 7.681723 0.489100 -1.256162 32 1 0 -1.519435 -1.969349 1.057740 33 1 0 -0.343562 1.144356 1.131940 34 1 0 -1.718981 0.407377 1.993640 35 1 0 -0.125215 -2.073270 -1.666052 36 1 0 -1.773569 -2.651024 -1.336565 37 1 0 -0.383522 -3.455335 -0.583040 38 1 0 -1.026603 1.241766 -1.341657 39 1 0 -2.695071 0.039461 -2.559116 40 1 0 -5.980301 -1.249136 0.920346 41 1 0 -5.093601 -0.310089 -3.178663 42 1 0 -3.674856 1.985519 2.323020 43 1 0 3.095590 -1.143310 3.228600 44 1 0 -3.115186 4.364805 -1.054158 45 1 0 5.135395 -1.024986 2.246342 46 1 0 3.117495 -0.064759 -1.421981 47 1 0 7.289604 -0.391576 1.238400 48 1 0 5.290837 0.562853 -2.449530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531229 4.239657 6.295513 0.000000 5 N 4.975516 3.364563 6.045383 2.987512 0.000000 6 N 2.561245 5.341430 8.682227 3.077980 4.877088 7 N 5.885797 4.488914 6.301654 2.864201 1.349057 8 N 7.045061 4.506201 5.880876 4.817525 2.186425 9 N 9.345235 12.848357 15.737024 9.505887 11.254224 10 C 3.802584 2.863782 5.661164 1.407430 2.463460 11 C 2.834447 3.114780 6.351362 2.387172 3.818180 12 C 3.569808 2.876112 6.369529 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826809 14 C 3.953227 4.138762 6.363597 2.816064 5.007971 15 C 1.744557 4.162278 7.820783 2.981271 4.309047 16 C 5.225258 1.351425 3.585384 3.725969 3.282244 17 C 6.219613 3.611942 3.610837 2.754450 3.633506 18 C 2.535012 6.261032 9.942720 4.323634 5.696865 19 C 6.536645 2.337056 2.342687 4.862691 4.317433 20 C 7.373750 4.107473 2.352159 4.144167 4.593012 21 C 5.820246 3.388100 5.775724 4.225237 1.341433 22 C 1.715280 6.012147 10.129819 5.047056 5.833057 23 C 7.480528 3.588225 1.340398 4.991880 4.852347 24 C 3.981054 7.642351 11.096886 5.128693 6.701480 25 C 7.009135 4.999226 6.173584 4.079883 2.086759 26 C 4.698480 8.732796 12.401810 6.498267 7.843934 27 C 4.972885 8.058290 11.025087 4.852166 6.793252 28 C 6.073748 10.007904 13.503535 7.428452 8.888786 29 C 6.290308 9.423196 12.245560 6.034639 7.973708 30 C 6.755954 10.316571 13.431549 7.228133 8.945336 31 C 8.189650 11.715495 14.696647 8.467239 10.207242 32 H 2.789398 2.388165 6.068938 3.304412 4.041783 33 H 3.266430 3.868706 7.410778 2.536668 2.078904 34 H 3.217485 2.282721 6.429194 3.350222 2.061178 35 H 4.400458 4.968943 6.901817 2.509196 5.191927 36 H 4.818614 3.952700 5.428868 3.121365 5.134178 37 H 3.891807 4.676001 7.063256 3.836997 5.915730 38 H 5.159598 4.537283 6.319983 0.973348 2.547325 39 H 6.418939 4.489454 4.494671 2.348242 3.909384 40 H 6.954112 2.580208 2.608369 5.832392 4.986640 41 H 8.326052 5.190394 2.590282 4.773604 5.423579 42 H 5.677800 2.970155 5.834102 4.872689 2.128585 43 H 2.451422 6.819075 11.090083 6.079149 6.630856 44 H 7.964986 5.998322 6.591675 4.683084 3.127525 45 H 4.424148 8.706198 12.639474 6.988192 8.073509 46 H 4.904782 7.434286 10.098651 3.923760 6.121189 47 H 6.774657 10.869793 14.500047 8.468473 9.801806 48 H 7.116450 9.900773 12.364547 6.202446 8.289135 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050259 2.253771 0.000000 9 N 7.614865 10.960889 13.052470 0.000000 10 C 3.212907 2.969899 4.411981 10.375049 0.000000 11 C 2.488290 4.469060 5.834442 10.046983 1.555569 12 C 3.591456 2.427744 3.601604 10.460631 1.547726 13 C 4.647702 3.294058 4.151085 11.797957 1.531822 14 C 2.992497 5.403139 6.896008 10.063040 2.546810 15 C 1.296341 4.946027 6.476626 8.869424 2.534463 16 C 5.514793 4.082700 4.243479 12.911775 2.561605 17 C 5.450042 3.618981 4.525428 12.160088 2.551318 18 C 1.380655 6.098944 7.853606 6.862624 4.405111 19 C 6.840178 4.972820 4.702807 14.201575 3.854648 20 C 6.787303 4.587846 4.959888 13.510349 3.842455 21 C 6.101925 2.198886 1.322852 12.519003 3.526191 22 C 2.315797 6.493496 7.948834 7.761804 4.760203 23 C 7.360926 5.157950 5.022158 14.445954 4.320771 24 C 2.460633 6.875647 8.792427 5.387739 5.527066 25 C 6.532793 1.321996 1.355529 12.113463 4.072709 26 C 3.739847 8.073628 9.903244 4.831538 6.815555 27 C 2.842077 6.699835 8.797536 4.832293 5.589353 28 C 4.878058 8.966220 10.884490 3.509093 7.921502 29 C 4.226370 7.747325 9.885605 3.508811 6.890421 30 C 5.071045 8.819351 10.875519 2.595989 7.952715 31 C 6.474993 9.978980 12.060907 1.158047 9.282905 32 H 3.328711 4.933698 5.913557 10.941320 2.140811 33 H 3.035557 2.721112 4.204845 9.490043 2.159685 34 H 3.997286 3.302533 3.914454 11.068195 2.200609 35 H 2.751941 5.337228 7.093685 9.272364 2.809935 36 H 4.032510 5.492106 6.787167 11.025442 2.769146 37 H 3.215176 6.409170 7.848757 10.085268 3.494352 38 H 3.798429 2.055015 4.152603 9.742278 1.936750 39 H 5.212525 3.575988 4.907068 11.446040 2.725051 40 H 7.583228 5.776673 5.184934 15.052249 4.715167 41 H 7.523282 5.202276 5.604350 13.909082 4.717951 42 H 6.401570 3.226319 2.155170 13.074822 3.916624 43 H 3.358696 7.324097 8.676471 7.724947 5.770664 44 H 7.265915 2.101911 2.150991 12.362609 4.910848 45 H 4.092480 8.464493 10.136226 5.635982 7.100410 46 H 2.469783 5.934626 8.094233 5.651521 4.806259 47 H 5.842812 9.923121 11.779255 3.488884 8.902573 48 H 4.861663 7.895851 10.097015 3.487789 7.224937 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167237 3.064972 1.393639 3.840834 4.494067 17 C 3.548586 3.660853 1.395490 3.583348 4.888747 18 C 3.670975 4.425057 5.880443 4.269868 2.216359 19 C 4.441305 4.372698 2.449607 4.854237 5.829409 20 C 4.723095 4.816309 2.436798 4.643021 6.144929 21 C 4.797920 2.527942 3.431184 6.002962 5.393954 22 C 3.914108 4.506141 6.162237 4.777043 2.434727 23 C 5.056845 5.074202 2.788950 5.161954 6.512713 24 C 4.940059 5.572657 7.019698 5.312338 3.585327 25 C 5.598244 3.473856 4.010425 6.515962 6.180187 26 C 6.159283 6.718094 8.317137 6.569278 4.720256 27 C 5.225256 5.824654 7.024805 5.364710 4.127753 28 C 7.354404 7.857655 9.422500 7.643523 5.971436 29 C 6.588637 7.106383 8.299044 6.631739 5.513397 30 C 7.537525 8.025851 9.413646 7.669412 6.301427 31 C 8.921443 9.363822 10.722230 8.981418 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117173 33 H 2.859295 1.092727 3.455214 4.189734 2.642437 34 H 2.721662 1.089878 2.897593 4.203660 3.033420 35 H 2.160560 4.172267 3.510028 1.090488 2.737888 36 H 2.170087 4.239845 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766343 3.750260 39 H 3.735100 3.917190 2.133567 3.577493 4.908418 40 H 5.159418 5.044435 3.426072 5.645911 6.479875 41 H 5.604073 5.735671 3.423559 5.339429 6.999092 42 H 4.942025 2.860816 3.752165 6.229904 5.528749 43 H 4.948869 5.363851 7.158921 5.825761 3.494292 44 H 6.457713 4.456950 4.797644 7.243139 7.037789 45 H 6.334151 6.888221 8.583663 6.863332 4.839135 46 H 4.580920 5.215571 6.173626 4.623157 3.728006 47 H 8.291586 8.765699 10.410324 8.612283 6.866422 48 H 7.060391 7.543508 8.550316 6.972369 6.151235 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767530 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402172 4.185314 6.869989 4.129273 4.805102 22 C 6.652196 7.247106 1.368375 8.007812 8.521453 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745818 1.475049 9.258180 9.116982 25 C 4.534323 4.153502 7.384583 5.130864 4.785871 26 C 9.125838 9.106628 2.508049 10.487315 10.473700 27 C 8.099314 7.516241 2.484395 9.395447 8.888563 28 C 10.321831 10.101039 3.778909 11.674717 11.479471 29 C 9.422810 8.687780 3.763815 10.700586 10.047398 30 C 10.454173 9.913483 4.266661 11.770943 11.286176 31 C 11.808172 11.139191 5.704586 13.109490 12.500509 32 H 2.765963 3.846645 4.315003 3.985915 4.811550 33 H 4.123120 4.471003 3.659853 5.449165 5.722604 34 H 2.942015 4.210121 4.680888 4.229873 5.209929 35 H 4.551450 3.774433 4.071499 5.567603 4.933472 36 H 3.381189 2.958789 5.335361 4.156255 3.803232 37 H 4.574384 4.589650 4.290034 5.532067 5.540540 38 H 3.962679 2.851452 4.917958 5.012591 4.165490 39 H 3.355063 1.083638 6.547197 3.873177 2.148346 40 H 2.153589 3.872209 8.656487 1.082680 3.413395 41 H 3.839218 2.167389 8.869630 3.400558 1.083203 42 H 3.335603 4.693720 7.095108 3.997611 5.204968 43 H 7.567751 8.282186 2.213693 8.914860 9.544959 44 H 5.408569 4.672795 8.125199 5.877521 5.188426 45 H 9.249269 9.498281 2.735436 10.614106 10.840239 46 H 7.330635 6.551152 2.673434 8.581842 7.912475 47 H 11.257854 11.134443 4.655182 12.619681 12.511565 48 H 9.761997 8.771665 4.633878 10.984087 10.096362 21 22 23 24 25 21 C 0.000000 22 C 6.837809 0.000000 23 C 4.756582 8.826139 0.000000 24 C 7.934558 2.536668 9.768392 0.000000 25 C 2.091530 7.702338 5.217814 8.162966 0.000000 26 C 9.018428 3.022560 11.072191 1.401369 9.328435 27 C 8.100250 3.766759 9.714150 1.400860 7.980564 28 C 10.094748 4.404358 12.174972 2.421965 10.202595 29 C 9.281061 4.948087 10.948986 2.422033 8.982003 30 C 10.212494 5.203008 12.118539 2.791751 10.044358 31 C 11.474841 6.616755 13.395563 4.229693 11.163316 32 H 4.769759 4.230482 4.838645 5.697222 5.924845 33 H 3.245716 3.817291 6.102044 4.692548 3.888682 34 H 2.642744 4.444871 5.188088 5.972084 4.134696 35 H 6.321346 4.870026 5.694111 4.863490 6.510876 36 H 5.984532 5.798456 4.302508 6.375356 6.461754 37 H 6.875147 4.677800 5.930645 5.330814 7.535797 38 H 3.770870 5.622302 5.056985 5.623115 3.251004 39 H 4.680520 7.217185 3.372257 7.354255 4.238049 40 H 4.581435 8.524503 2.163060 9.986850 5.829526 41 H 5.641877 9.388828 2.141541 9.781195 5.300096 42 H 1.081185 6.861981 4.882284 8.273760 3.152447 43 H 7.557573 1.079923 9.796759 2.941681 8.488382 44 H 3.135873 8.551689 5.751266 8.775025 1.080506 45 H 9.163036 2.726939 11.317276 2.161998 9.694955 46 H 7.454859 4.031101 8.803342 2.146696 7.218790 47 H 10.969217 5.068159 13.169616 3.406309 11.139383 48 H 9.610215 5.890335 11.100752 3.406711 9.086151 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805500 6.152559 8.075681 7.531576 8.391765 33 H 5.792748 4.971634 6.892182 6.215956 7.073037 34 H 7.002968 6.439662 8.235346 7.760941 8.568225 35 H 6.183851 4.662507 7.124297 5.845857 6.978326 36 H 7.651068 6.349461 8.708729 7.585002 8.678831 37 H 6.461420 5.534675 7.555058 6.775412 7.690722 38 H 6.962045 5.267226 7.824836 6.357185 7.560735 39 H 8.745061 6.945560 9.631543 8.025170 9.310947 40 H 11.157773 10.230829 12.393541 11.562803 12.578042 41 H 11.162452 9.422366 12.094521 10.502160 11.793649 42 H 9.287867 8.600812 10.443803 9.836312 10.691861 43 H 2.916096 4.304239 4.246768 5.302410 5.276884 44 H 9.947212 8.448628 10.720558 9.341116 10.442387 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398666 3.329165 0.000000 34 H 9.946916 2.562138 1.782539 0.000000 35 H 8.226909 3.061649 4.269608 4.699686 0.000000 36 H 9.963403 2.502392 4.747983 4.521843 1.777480 37 H 9.003324 2.488095 4.909166 4.831488 1.774752 38 H 8.741211 4.038719 2.568018 3.507107 3.450681 39 H 10.467938 4.301056 4.513788 4.670728 3.444613 40 H 13.943083 4.520719 6.127512 4.696258 6.453734 41 H 12.943864 5.785751 6.577201 6.217357 5.484675 42 H 12.000905 4.678435 3.636448 2.534654 6.707192 43 H 6.618948 5.166569 4.632188 5.206712 5.932624 44 H 11.473236 6.864986 4.778307 5.186492 7.124826 45 H 4.587351 6.825786 5.997241 7.006996 6.639258 46 H 4.600700 5.592638 4.468040 5.939771 3.822153 47 H 2.674358 8.951043 7.786889 9.075424 8.139009 48 H 2.673183 8.068011 6.701605 8.300812 6.074257 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963811 4.801231 0.000000 39 H 3.095562 4.632682 2.389881 0.000000 40 H 4.975493 6.200921 5.988353 4.955792 0.000000 41 H 4.460483 6.230143 4.724755 2.501793 4.297665 42 H 6.205239 6.991492 4.582169 5.346249 4.212548 43 H 6.842708 5.654934 6.600630 8.272144 9.365416 44 H 7.148534 8.296899 3.768050 4.598912 6.604837 45 H 7.950787 6.661114 7.482120 9.248874 11.196749 46 H 5.533405 4.945397 4.345918 5.923670 9.468850 47 H 9.688996 8.460562 8.859108 10.691148 13.301388 48 H 7.840506 7.199165 6.449678 8.003791 11.902853 41 42 43 44 45 41 H 0.000000 42 H 6.127901 0.000000 43 H 10.431209 7.513228 0.000000 44 H 5.502933 4.168880 9.341043 0.000000 45 H 11.600608 9.310722 2.267076 10.393038 0.000000 46 H 8.400488 8.022762 4.774061 7.655236 4.295411 47 H 13.147655 11.271485 4.702739 11.667846 2.461254 48 H 10.446540 10.255967 6.322283 9.330762 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6605111463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 606. 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 3.33D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000896 -0.000003036 -0.000001793 2 9 0.000000549 -0.000002454 -0.000000098 3 9 -0.000000256 0.000001296 0.000000642 4 8 -0.000000271 0.000001426 0.000000792 5 7 0.000000487 -0.000001163 0.000003030 6 7 0.000000164 -0.000000032 -0.000001669 7 7 -0.000000236 0.000000789 0.000004102 8 7 0.000000202 -0.000000983 0.000005535 9 7 -0.000000494 0.000002797 -0.000001096 10 6 -0.000000267 0.000000022 0.000000113 11 6 0.000000155 -0.000000472 -0.000001635 12 6 0.000000209 -0.000001661 0.000001524 13 6 0.000000017 0.000000370 0.000000485 14 6 -0.000000047 0.000001103 -0.000002701 15 6 0.000000333 -0.000001259 -0.000001726 16 6 0.000000167 -0.000000823 -0.000000041 17 6 -0.000000406 0.000001894 0.000000703 18 6 0.000000342 -0.000001153 -0.000001574 19 6 0.000000191 -0.000000634 0.000000397 20 6 -0.000000399 0.000002312 0.000000745 21 6 -0.000000553 -0.000002009 0.000003830 22 6 0.000000598 -0.000002859 -0.000002084 23 6 -0.000000408 0.000000957 0.000000458 24 6 0.000000054 -0.000000287 -0.000001563 25 6 -0.000000449 -0.000000488 0.000004886 26 6 0.000000375 -0.000001111 -0.000001940 27 6 -0.000000147 0.000001259 -0.000001071 28 6 0.000000284 -0.000000246 -0.000001926 29 6 -0.000000358 0.000002089 -0.000001047 30 6 -0.000000326 0.000001240 -0.000001194 31 6 -0.000000271 0.000002034 -0.000001242 32 1 0.000000372 -0.000001401 -0.000001913 33 1 0.000000224 -0.000001430 0.000001531 34 1 0.000000497 -0.000002571 0.000001103 35 1 -0.000000254 0.000001997 -0.000002420 36 1 -0.000000122 0.000001475 -0.000002686 37 1 0.000000127 0.000000649 -0.000004008 38 1 -0.000000439 0.000001548 0.000001865 39 1 -0.000000702 0.000002902 0.000000801 40 1 0.000000273 -0.000001600 0.000000042 41 1 -0.000000777 0.000003487 0.000000989 42 1 0.000000476 -0.000003212 0.000003527 43 1 0.000000829 -0.000003763 -0.000002047 44 1 -0.000000573 0.000001031 0.000006267 45 1 0.000000635 -0.000002311 -0.000002417 46 1 -0.000000372 0.000001897 -0.000000772 47 1 0.000000302 -0.000000925 -0.000002189 48 1 -0.000000635 0.000003310 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006267 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 0.000000395 RMS 0.000000096 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= 2.96D-11 DEPred=-3.71D-12 R=-7.96D+00 Trust test=-7.96D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.54371659D-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: 0.10512 0.89488 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 0.00000 1.79207 A9 1.87174 0.00000 -0.00000 0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 -0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 -0.00000 0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 -0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 -0.00000 0.00000 -0.00000 2.09167 A54 1.92503 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.072602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550562 2.613070 2 9 0 -3.555507 -0.924484 1.740377 3 9 0 -6.938737 -0.986777 -1.491328 4 8 0 -0.783484 0.306931 -1.221748 5 7 0 -2.203941 2.004668 0.784547 6 7 0 1.569243 -1.036890 0.238653 7 7 0 -1.994793 2.742635 -0.325236 8 7 0 -3.829912 3.466270 0.764797 9 7 0 8.696932 0.780181 -1.731236 10 6 0 -1.506684 -0.179443 -0.116632 11 6 0 -0.867547 -1.537789 0.291041 12 6 0 -1.387869 0.834098 1.047015 13 6 0 -2.976269 -0.397501 -0.489793 14 6 0 -0.783495 -2.491112 -0.903668 15 6 0 0.498765 -1.349436 0.899631 16 6 0 -3.934638 -0.764442 0.453134 17 6 0 -3.420282 -0.237481 -1.803048 18 6 0 2.669160 -0.932605 1.066611 19 6 0 -5.270055 -0.968568 0.152860 20 6 0 -4.752035 -0.433283 -2.158132 21 6 0 -3.306792 2.438566 1.412953 22 6 0 2.416284 -1.173653 2.389637 23 6 0 -5.651810 -0.795559 -1.168961 24 6 0 3.973952 -0.574157 0.479412 25 6 0 -2.993643 3.608028 -0.292566 26 6 0 5.158131 -0.666417 1.223082 27 6 0 4.034350 -0.132015 -0.848471 28 6 0 6.375400 -0.316942 0.660530 29 6 0 5.247170 0.218470 -1.422404 30 6 0 6.421054 0.127676 -0.666448 31 6 0 7.681723 0.489098 -1.256165 32 1 0 -1.519436 -1.969350 1.057737 33 1 0 -0.343560 1.144354 1.131943 34 1 0 -1.718978 0.407373 1.993644 35 1 0 -0.125216 -2.073266 -1.666056 36 1 0 -1.773570 -2.651021 -1.336569 37 1 0 -0.383521 -3.455333 -0.583046 38 1 0 -1.026601 1.241770 -1.341652 39 1 0 -2.695070 0.039470 -2.559115 40 1 0 -5.980301 -1.249135 0.920343 41 1 0 -5.093598 -0.310077 -3.178663 42 1 0 -3.674864 1.985505 2.323019 43 1 0 3.095589 -1.143314 3.228600 44 1 0 -3.115187 4.364803 -1.054150 45 1 0 5.135391 -1.024945 2.246355 46 1 0 3.117499 -0.064800 -1.421994 47 1 0 7.289599 -0.391537 1.238411 48 1 0 5.290841 0.562811 -2.449545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531226 4.239656 6.295513 0.000000 5 N 4.975512 3.364562 6.045382 2.987513 0.000000 6 N 2.561245 5.341429 8.682227 3.077978 4.877088 7 N 5.885793 4.488914 6.301656 2.864202 1.349057 8 N 7.045058 4.506193 5.880861 4.817521 2.186425 9 N 9.345235 12.848356 15.737022 9.505885 11.254225 10 C 3.802582 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114779 6.351362 2.387172 3.818180 12 C 3.569805 2.876111 6.369530 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826809 14 C 3.953228 4.138761 6.363597 2.816065 5.007971 15 C 1.744557 4.162278 7.820782 2.981270 4.309046 16 C 5.225258 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633506 18 C 2.535012 6.261031 9.942720 4.323632 5.696863 19 C 6.536645 2.337056 2.342687 4.862691 4.317432 20 C 7.373749 4.107473 2.352159 4.144167 4.593011 21 C 5.820243 3.388093 5.775712 4.225234 1.341433 22 C 1.715280 6.012146 10.129818 5.047053 5.833053 23 C 7.480528 3.588225 1.340398 4.991880 4.852347 24 C 3.981054 7.642351 11.096885 5.128691 6.701479 25 C 7.009131 4.999221 6.173575 4.079880 2.086759 26 C 4.698480 8.732793 12.401809 6.498261 7.843922 27 C 4.972886 8.058292 11.025085 4.852168 6.793264 28 C 6.073749 10.007902 13.503533 7.428446 8.888776 29 C 6.290308 9.423198 12.245558 6.034640 7.973719 30 C 6.755954 10.316570 13.431547 7.228130 8.945336 31 C 8.189650 11.715495 14.696644 8.467237 10.207243 32 H 2.789400 2.388164 6.068938 3.304411 4.041782 33 H 3.266428 3.868706 7.410778 2.536666 2.078904 34 H 3.217480 2.282723 6.429197 3.350222 2.061178 35 H 4.400460 4.968942 6.901815 2.509196 5.191927 36 H 4.818615 3.952699 5.428868 3.121367 5.134179 37 H 3.891809 4.676001 7.063257 3.836997 5.915730 38 H 5.159596 4.537282 6.319983 0.973348 2.547325 39 H 6.418939 4.489454 4.494670 2.348243 3.909385 40 H 6.954112 2.580209 2.608369 5.832392 4.986639 41 H 8.326052 5.190393 2.590282 4.773604 5.423579 42 H 5.677798 2.970144 5.834087 4.872685 2.128585 43 H 2.451422 6.819074 11.090082 6.079146 6.630852 44 H 7.964982 5.998318 6.591667 4.683082 3.127525 45 H 4.424148 8.706194 12.639473 6.988184 8.073489 46 H 4.904783 7.434290 10.098650 3.923768 6.121213 47 H 6.774657 10.869789 14.500045 8.468466 9.801790 48 H 7.116451 9.900776 12.364545 6.202450 8.289153 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050259 2.253771 0.000000 9 N 7.614865 10.960887 13.052475 0.000000 10 C 3.212906 2.969900 4.411976 10.375048 0.000000 11 C 2.488290 4.469061 5.834437 10.046982 1.555570 12 C 3.591456 2.427744 3.601604 10.460631 1.547727 13 C 4.647701 3.294059 4.151076 11.797955 1.531821 14 C 2.992496 5.403141 6.896001 10.063038 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514792 4.082701 4.243469 12.911774 2.561604 17 C 5.450041 3.618983 4.525417 12.160085 2.551318 18 C 1.380655 6.098941 7.853607 6.862624 4.405110 19 C 6.840177 4.972821 4.702794 14.201573 3.854647 20 C 6.787302 4.587848 4.959873 13.510346 3.842455 21 C 6.101925 2.198886 1.322852 12.519008 3.526186 22 C 2.315797 6.493492 7.948834 7.761805 4.760201 23 C 7.360925 5.157951 5.022143 14.445952 4.320771 24 C 2.460633 6.875644 8.792429 5.387739 5.527065 25 C 6.532792 1.321996 1.355529 12.113465 4.072706 26 C 3.739849 8.073614 9.903234 4.831538 6.815551 27 C 2.842075 6.699847 8.797551 4.832293 5.589355 28 C 4.878059 8.966207 10.884483 3.509093 7.921499 29 C 4.226368 7.747336 9.885620 3.508811 6.890423 30 C 5.071045 8.819349 10.875523 2.595989 7.952714 31 C 6.474993 9.978979 12.060912 1.158047 9.282904 32 H 3.328711 4.933698 5.913551 10.941319 2.140811 33 H 3.035557 2.721110 4.204848 9.490043 2.159684 34 H 3.997285 3.302533 3.914455 11.068193 2.200610 35 H 2.751941 5.337229 7.093679 9.272362 2.809935 36 H 4.032510 5.492108 6.787160 11.025440 2.769146 37 H 3.215174 6.409171 7.848751 10.085265 3.494352 38 H 3.798428 2.055016 4.152600 9.742276 1.936750 39 H 5.212525 3.575990 4.907058 11.446036 2.725052 40 H 7.583228 5.776674 5.184921 15.052248 4.715167 41 H 7.523281 5.202278 5.604336 13.909078 4.717950 42 H 6.401570 3.226319 2.155170 13.074828 3.916618 43 H 3.358696 7.324093 8.676472 7.724950 5.770662 44 H 7.265914 2.101911 2.150991 12.362610 4.910845 45 H 4.092484 8.464470 10.136207 5.635982 7.100404 46 H 2.469779 5.934652 8.094260 5.651522 4.806265 47 H 5.842814 9.923102 11.779241 3.488884 8.902568 48 H 4.861661 7.895871 10.097040 3.487790 7.224941 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840833 4.494067 17 C 3.548586 3.660853 1.395490 3.583348 4.888747 18 C 3.670975 4.425055 5.880442 4.269868 2.216359 19 C 4.441304 4.372698 2.449608 4.854236 5.829409 20 C 4.723095 4.816309 2.436798 4.643021 6.144929 21 C 4.797916 2.527942 3.431175 6.002956 5.393953 22 C 3.914108 4.506138 6.162236 4.777043 2.434727 23 C 5.056845 5.074202 2.788950 5.161954 6.512713 24 C 4.940059 5.572655 7.019697 5.312338 3.585327 25 C 5.598241 3.473855 4.010419 6.515957 6.180186 26 C 6.159284 6.718085 8.317134 6.569285 4.720257 27 C 5.225254 5.824663 7.024806 5.364701 4.127752 28 C 7.354405 7.857647 9.422497 7.643528 5.971437 29 C 6.588634 7.106390 8.299044 6.631730 5.513396 30 C 7.537524 8.025850 9.413644 7.669411 6.301427 31 C 8.921442 9.363822 10.722228 8.981416 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721662 1.089878 2.897596 4.203660 3.033418 35 H 2.160560 4.172267 3.510027 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766343 3.750259 39 H 3.735100 3.917191 2.133568 3.577494 4.908418 40 H 5.159418 5.044436 3.426072 5.645911 6.479875 41 H 5.604073 5.735671 3.423559 5.339429 6.999092 42 H 4.942020 2.860816 3.752154 6.229897 5.528747 43 H 4.948869 5.363848 7.158920 5.825761 3.494292 44 H 6.457710 4.456950 4.797639 7.243135 7.037787 45 H 6.334155 6.888206 8.583659 6.863345 4.839138 46 H 4.580915 5.215589 6.173629 4.623139 3.728003 47 H 8.291588 8.765687 10.410320 8.612291 6.866423 48 H 7.060388 7.543520 8.550318 6.972356 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767529 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402161 4.185304 6.869990 4.129261 4.805090 22 C 6.652195 7.247104 1.368375 8.007811 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745817 1.475049 9.258179 9.116981 25 C 4.534317 4.153494 7.384582 5.130857 4.785862 26 C 9.125836 9.106625 2.508050 10.487313 10.473698 27 C 8.099315 7.516240 2.484395 9.395447 8.888562 28 C 10.321829 10.101035 3.778909 11.674715 11.479469 29 C 9.422811 8.687779 3.763815 10.700586 10.047396 30 C 10.454172 9.913481 4.266661 11.770941 11.286174 31 C 11.808171 11.139188 5.704586 13.109489 12.500506 32 H 2.765963 3.846645 4.315004 3.985914 4.811550 33 H 4.123121 4.471002 3.659851 5.449165 5.722603 34 H 2.942018 4.210124 4.680886 4.229876 5.209931 35 H 4.551449 3.774432 4.071500 5.567601 4.933471 36 H 3.381188 2.958790 5.335361 4.156255 3.803233 37 H 4.574385 4.589651 4.290034 5.532068 5.540541 38 H 3.962679 2.851452 4.917955 5.012591 4.165489 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335590 4.693709 7.095109 3.997596 5.204954 43 H 7.567750 8.282185 2.213693 8.914859 9.544958 44 H 5.408564 4.672788 8.125198 5.877515 5.188418 45 H 9.249266 9.498279 2.735437 10.614104 10.840238 46 H 7.330637 6.551153 2.673433 8.581843 7.912474 47 H 11.257851 11.134440 4.655182 12.619679 12.511562 48 H 9.761998 8.771664 4.633878 10.984087 10.096360 21 22 23 24 25 21 C 0.000000 22 C 6.837809 0.000000 23 C 4.756569 8.826138 0.000000 24 C 7.934560 2.536669 9.768391 0.000000 25 C 2.091530 7.702336 5.217806 8.162965 0.000000 26 C 9.018420 3.022559 11.072189 1.401369 9.328423 27 C 8.100265 3.766761 9.714149 1.400860 7.980578 28 C 10.094742 4.404358 12.174970 2.421965 10.202585 29 C 9.281075 4.948089 10.948984 2.422033 8.982018 30 C 10.212498 5.203009 12.118537 2.791751 10.044360 31 C 11.474846 6.616756 13.395561 4.229693 11.163319 32 H 4.769753 4.230482 4.838645 5.697222 5.924842 33 H 3.245720 3.817288 6.102044 4.692546 3.888683 34 H 2.642745 4.444867 5.188090 5.972081 4.134696 35 H 6.321341 4.870028 5.694110 4.863490 6.510871 36 H 5.984525 5.798457 4.302508 6.375356 6.461750 37 H 6.875142 4.677801 5.930646 5.330813 7.535793 38 H 3.770867 5.622298 5.056985 5.623113 3.251001 39 H 4.680512 7.217184 3.372257 7.354253 4.238042 40 H 4.581424 8.524503 2.163060 9.986850 5.829520 41 H 5.641866 9.388826 2.141541 9.781193 5.300086 42 H 1.081185 6.861982 4.882270 8.273762 3.152447 43 H 7.557574 1.079923 9.796758 2.941682 8.488380 44 H 3.135873 8.551686 5.751258 8.775024 1.080506 45 H 9.163019 2.726937 11.317274 2.161998 9.694934 46 H 7.454884 4.031103 8.803341 2.146696 7.218818 47 H 10.969205 5.068158 13.169614 3.406309 11.139366 48 H 9.610237 5.890337 11.100751 3.406711 9.086175 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805503 6.152557 8.075683 7.531574 8.391765 33 H 5.792737 4.971644 6.892172 6.215965 7.073037 34 H 7.002958 6.439669 8.235337 7.760946 8.568223 35 H 6.183858 4.662497 7.124302 5.845849 6.978324 36 H 7.651075 6.349453 8.708734 7.584994 8.678830 37 H 6.461429 5.534661 7.555065 6.775399 7.690719 38 H 6.962036 5.267232 7.824828 6.357190 7.560732 39 H 8.745059 6.945559 9.631540 8.025168 9.310944 40 H 11.157772 10.230830 12.393540 11.562804 12.578041 41 H 11.162450 9.422364 12.094519 10.502157 11.793646 42 H 9.287860 8.600826 10.443799 9.836325 10.691866 43 H 2.916095 4.304242 4.246768 5.302414 5.276887 44 H 9.947199 8.448643 10.720546 9.341130 10.442388 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398666 3.329166 0.000000 34 H 9.946915 2.562138 1.782539 0.000000 35 H 8.226908 3.061649 4.269608 4.699686 0.000000 36 H 9.963401 2.502391 4.747984 4.521844 1.777480 37 H 9.003321 2.488095 4.909166 4.831488 1.774752 38 H 8.741208 4.038719 2.568016 3.507108 3.450681 39 H 10.467935 4.301057 4.513787 4.670730 3.444613 40 H 13.943082 4.520719 6.127512 4.696261 6.453733 41 H 12.943860 5.785751 6.577200 6.217360 5.484674 42 H 12.000910 4.678428 3.636452 2.534655 6.707186 43 H 6.618951 5.166569 4.632186 5.206707 5.932626 44 H 11.473237 6.864983 4.778306 5.186492 7.124822 45 H 4.587350 6.825791 5.997222 7.006980 6.639271 46 H 4.600700 5.592633 4.468062 5.939785 3.822133 47 H 2.674357 8.951046 7.786874 9.075411 8.139018 48 H 2.673183 8.068007 6.701621 8.300822 6.074243 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801231 0.000000 39 H 3.095565 4.632683 2.389881 0.000000 40 H 4.975492 6.200922 5.988353 4.955792 0.000000 41 H 4.460484 6.230144 4.724755 2.501792 4.297665 42 H 6.205230 6.991486 4.582166 5.346240 4.212533 43 H 6.842708 5.654934 6.600627 8.272143 9.365416 44 H 7.148530 8.296895 3.768048 4.598905 6.604831 45 H 7.950799 6.661133 7.482108 9.248872 11.196748 46 H 5.533389 4.945371 4.345934 5.923671 9.468852 47 H 9.689005 8.460575 8.859097 10.691145 13.301386 48 H 7.840493 7.199145 6.449689 8.003791 11.902854 41 42 43 44 45 41 H 0.000000 42 H 6.127888 0.000000 43 H 10.431208 7.513230 0.000000 44 H 5.502924 4.168881 9.341041 0.000000 45 H 11.600607 9.310707 2.267070 10.393015 0.000000 46 H 8.400487 8.022784 4.774065 7.655265 4.295411 47 H 13.147652 11.271475 4.702737 11.667827 2.461254 48 H 10.446537 10.255988 6.322288 9.330787 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609866287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2356 2249. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000754 -0.000003181 -0.000001992 2 9 0.000000510 -0.000002419 -0.000000142 3 9 -0.000000298 0.000001281 0.000000630 4 8 -0.000000325 0.000001426 0.000000679 5 7 0.000000076 -0.000001127 0.000003047 6 7 0.000000133 -0.000000185 -0.000001518 7 7 -0.000000327 0.000000218 0.000003989 8 7 -0.000000068 -0.000001156 0.000005317 9 7 -0.000000487 0.000002765 -0.000001105 10 6 -0.000000040 0.000000017 0.000000262 11 6 0.000000203 -0.000000421 -0.000001546 12 6 0.000000187 -0.000001409 0.000001482 13 6 -0.000000092 0.000000352 0.000000369 14 6 -0.000000038 0.000001022 -0.000002735 15 6 0.000000327 -0.000001097 -0.000001677 16 6 0.000000179 -0.000000866 0.000000148 17 6 -0.000000434 0.000001914 0.000000659 18 6 0.000000342 -0.000001133 -0.000001703 19 6 0.000000109 -0.000000605 0.000000242 20 6 -0.000000498 0.000002257 0.000000756 21 6 0.000000171 -0.000002046 0.000003922 22 6 0.000000691 -0.000002758 -0.000001967 23 6 -0.000000248 0.000000984 0.000000526 24 6 0.000000130 -0.000000320 -0.000001577 25 6 -0.000000318 0.000000041 0.000005226 26 6 0.000000377 -0.000001145 -0.000002014 27 6 -0.000000180 0.000001346 -0.000001068 28 6 0.000000196 -0.000000356 -0.000001932 29 6 -0.000000342 0.000002135 -0.000000903 30 6 -0.000000183 0.000001280 -0.000001324 31 6 -0.000000409 0.000002061 -0.000001181 32 1 0.000000398 -0.000001427 -0.000001916 33 1 0.000000191 -0.000001441 0.000001584 34 1 0.000000471 -0.000002587 0.000001035 35 1 -0.000000258 0.000002006 -0.000002404 36 1 -0.000000138 0.000001477 -0.000002698 37 1 0.000000113 0.000000658 -0.000004026 38 1 -0.000000434 0.000001538 0.000001879 39 1 -0.000000646 0.000002906 0.000000827 40 1 0.000000316 -0.000001596 0.000000070 41 1 -0.000000767 0.000003481 0.000000995 42 1 0.000000417 -0.000003142 0.000003477 43 1 0.000000889 -0.000003738 -0.000002048 44 1 -0.000000599 0.000001034 0.000006229 45 1 0.000000641 -0.000002411 -0.000002420 46 1 -0.000000357 0.000001978 -0.000000746 47 1 0.000000327 -0.000001014 -0.000002198 48 1 -0.000000661 0.000003400 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001711 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 0.000000038 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -9.00D-11 DEPred=-4.07D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.71938032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.74861 0.25139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 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 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 -0.00000 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3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.022863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550568 2.613070 2 9 0 -3.555506 -0.924483 1.740379 3 9 0 -6.938739 -0.986774 -1.491323 4 8 0 -0.783484 0.306926 -1.221751 5 7 0 -2.203937 2.004668 0.784543 6 7 0 1.569242 -1.036892 0.238653 7 7 0 -1.994787 2.742632 -0.325242 8 7 0 -3.829905 3.466273 0.764791 9 7 0 8.696929 0.780193 -1.731232 10 6 0 -1.506684 -0.179446 -0.116633 11 6 0 -0.867548 -1.537791 0.291042 12 6 0 -1.387867 0.834097 1.047013 13 6 0 -2.976269 -0.397502 -0.489792 14 6 0 -0.783497 -2.491116 -0.903666 15 6 0 0.498764 -1.349440 0.899632 16 6 0 -3.934638 -0.764441 0.453136 17 6 0 -3.420283 -0.237482 -1.803047 18 6 0 2.669160 -0.932607 1.066611 19 6 0 -5.270056 -0.968566 0.152863 20 6 0 -4.752037 -0.433283 -2.158130 21 6 0 -3.306787 2.438569 1.412948 22 6 0 2.416283 -1.173657 2.389637 23 6 0 -5.651812 -0.795557 -1.168957 24 6 0 3.973951 -0.574157 0.479413 25 6 0 -2.993636 3.608027 -0.292573 26 6 0 5.158131 -0.666424 1.223081 27 6 0 4.034346 -0.132006 -0.848467 28 6 0 6.375399 -0.316946 0.660528 29 6 0 5.247166 0.218482 -1.422400 30 6 0 6.421052 0.127682 -0.666446 31 6 0 7.681720 0.489107 -1.256162 32 1 0 -1.519437 -1.969352 1.057738 33 1 0 -0.343557 1.144351 1.131940 34 1 0 -1.718976 0.407374 1.993642 35 1 0 -0.125217 -2.073272 -1.666054 36 1 0 -1.773571 -2.651024 -1.336567 37 1 0 -0.383524 -3.455338 -0.583043 38 1 0 -1.026599 1.241766 -1.341655 39 1 0 -2.695071 0.039467 -2.559115 40 1 0 -5.980301 -1.249131 0.920347 41 1 0 -5.093601 -0.310077 -3.178661 42 1 0 -3.674859 1.985510 2.323015 43 1 0 3.095589 -1.143319 3.228600 44 1 0 -3.115179 4.364801 -1.054158 45 1 0 5.135392 -1.024960 2.246351 46 1 0 3.117495 -0.064785 -1.421988 47 1 0 7.289599 -0.391547 1.238407 48 1 0 5.290836 0.562832 -2.449538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531228 4.239656 6.295513 0.000000 5 N 4.975516 3.364563 6.045382 2.987512 0.000000 6 N 2.561245 5.341428 8.682227 3.077977 4.877085 7 N 5.885796 4.488915 6.301656 2.864201 1.349057 8 N 7.045061 4.506196 5.880861 4.817520 2.186425 9 N 9.345235 12.848352 15.737021 9.505881 11.254214 10 C 3.802584 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569807 2.876112 6.369529 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826809 14 C 3.953227 4.138761 6.363599 2.816064 5.007971 15 C 1.744557 4.162277 7.820783 2.981270 4.309046 16 C 5.225258 1.351425 3.585384 3.725968 3.282243 17 C 6.219613 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261029 9.942720 4.323632 5.696860 19 C 6.536644 2.337056 2.342687 4.862691 4.317433 20 C 7.373750 4.107473 2.352159 4.144168 4.593010 21 C 5.820247 3.388095 5.775711 4.225233 1.341433 22 C 1.715280 6.012145 10.129818 5.047055 5.833053 23 C 7.480529 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642348 11.096885 5.128689 6.701473 25 C 7.009134 4.999224 6.173576 4.079879 2.086759 26 C 4.698481 8.732792 12.401809 6.498261 7.843920 27 C 4.972885 8.058287 11.025085 4.852164 6.793252 28 C 6.073749 10.007899 13.503533 7.428446 8.888772 29 C 6.290308 9.423193 12.245558 6.034636 7.973706 30 C 6.755954 10.316567 13.431546 7.228128 8.945327 31 C 8.189650 11.715491 14.696644 8.467234 10.207233 32 H 2.789399 2.388163 6.068938 3.304411 4.041783 33 H 3.266431 3.868706 7.410778 2.536666 2.078904 34 H 3.217483 2.282723 6.429195 3.350222 2.061178 35 H 4.400459 4.968942 6.901818 2.509196 5.191926 36 H 4.818614 3.952700 5.428870 3.121366 5.134179 37 H 3.891807 4.676001 7.063258 3.836997 5.915729 38 H 5.159598 4.537283 6.319983 0.973348 2.547324 39 H 6.418940 4.489454 4.494670 2.348243 3.909383 40 H 6.954111 2.580209 2.608369 5.832392 4.986640 41 H 8.326053 5.190393 2.590282 4.773604 5.423577 42 H 5.677801 2.970146 5.834086 4.872685 2.128586 43 H 2.451422 6.819072 11.090082 6.079148 6.630853 44 H 7.964985 5.998321 6.591668 4.683081 3.127525 45 H 4.424148 8.706193 12.639473 6.988186 8.073492 46 H 4.904782 7.434285 10.098649 3.923762 6.121197 47 H 6.774657 10.869788 14.500045 8.468466 9.801788 48 H 7.116451 9.900771 12.364544 6.202444 8.289137 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050256 2.253771 0.000000 9 N 7.614865 10.960874 13.052460 0.000000 10 C 3.212905 2.969899 4.411976 10.375044 0.000000 11 C 2.488290 4.469060 5.834438 10.046982 1.555570 12 C 3.591453 2.427744 3.601604 10.460624 1.547727 13 C 4.647700 3.294059 4.151076 11.797952 1.531821 14 C 2.992498 5.403140 6.896002 10.063041 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534463 16 C 5.514791 4.082702 4.243470 12.911771 2.561604 17 C 5.450042 3.618982 4.525415 12.160084 2.551318 18 C 1.380655 6.098938 7.853604 6.862624 4.405109 19 C 6.840176 4.972822 4.702795 14.201571 3.854647 20 C 6.787302 4.587847 4.959872 13.510345 3.842455 21 C 6.101922 2.198886 1.322852 12.518996 3.526186 22 C 2.315797 6.493492 7.948833 7.761804 4.760201 23 C 7.360925 5.157952 5.022143 14.445950 4.320771 24 C 2.460633 6.875638 8.792422 5.387739 5.527063 25 C 6.532788 1.321996 1.355529 12.113450 4.072706 26 C 3.739849 8.073612 9.903232 4.831538 6.815551 27 C 2.842075 6.699833 8.797538 4.832293 5.589351 28 C 4.878058 8.966203 10.884478 3.509093 7.921497 29 C 4.226369 7.747321 9.885605 3.508811 6.890418 30 C 5.071045 8.819339 10.875512 2.595989 7.952711 31 C 6.474993 9.978967 12.060899 1.158047 9.282901 32 H 3.328711 4.933699 5.913552 10.941320 2.140811 33 H 3.035553 2.721110 4.204848 9.490034 2.159684 34 H 3.997282 3.302533 3.914455 11.068187 2.200610 35 H 2.751942 5.337228 7.093679 9.272365 2.809935 36 H 4.032511 5.492108 6.787160 11.025443 2.769146 37 H 3.215176 6.409170 7.848751 10.085270 3.494352 38 H 3.798426 2.055015 4.152598 9.742269 1.936750 39 H 5.212525 3.575988 4.907056 11.446035 2.725052 40 H 7.583227 5.776675 5.184923 15.052245 4.715167 41 H 7.523282 5.202277 5.604334 13.909078 4.717950 42 H 6.401568 3.226319 2.155171 13.074817 3.916618 43 H 3.358696 7.324093 8.676472 7.724949 5.770662 44 H 7.265910 2.101911 2.150991 12.362594 4.910844 45 H 4.092483 8.464472 10.136210 5.635982 7.100405 46 H 2.469780 5.934634 8.094242 5.651521 4.806260 47 H 5.842813 9.923100 11.779239 3.488884 8.902567 48 H 4.861662 7.895852 10.097020 3.487789 7.224936 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840834 4.494067 17 C 3.548587 3.660852 1.395490 3.583349 4.888748 18 C 3.670975 4.425053 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854237 5.829409 20 C 4.723096 4.816309 2.436798 4.643023 6.144929 21 C 4.797917 2.527943 3.431175 6.002957 5.393953 22 C 3.914108 4.506138 6.162236 4.777043 2.434727 23 C 5.056846 5.074201 2.788950 5.161956 6.512713 24 C 4.940059 5.572651 7.019695 5.312340 3.585327 25 C 5.598241 3.473855 4.010419 6.515957 6.180185 26 C 6.159284 6.718084 8.317133 6.569284 4.720257 27 C 5.225254 5.824654 7.024804 5.364706 4.127752 28 C 7.354405 7.857644 9.422496 7.643528 5.971437 29 C 6.588635 7.106380 8.299041 6.631735 5.513396 30 C 7.537524 8.025844 9.413642 7.669413 6.301427 31 C 8.921442 9.363815 10.722225 8.981418 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189733 2.642436 34 H 2.721662 1.089878 2.897595 4.203661 3.033418 35 H 2.160560 4.172267 3.510028 1.090488 2.737888 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766343 3.750259 39 H 3.735101 3.917190 2.133568 3.577496 4.908419 40 H 5.159418 5.044436 3.426072 5.645912 6.479874 41 H 5.604074 5.735671 3.423559 5.339432 6.999092 42 H 4.942020 2.860816 3.752154 6.229898 5.528747 43 H 4.948869 5.363848 7.158920 5.825761 3.494292 44 H 6.457710 4.456950 4.797639 7.243134 7.037786 45 H 6.334154 6.888208 8.583660 6.863342 4.839138 46 H 4.580916 5.215577 6.173626 4.623146 3.728004 47 H 8.291587 8.765686 10.410319 8.612290 6.866423 48 H 7.060388 7.543508 8.550314 6.972362 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767529 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402162 4.185302 6.869987 4.129262 4.805089 22 C 6.652195 7.247105 1.368375 8.007810 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910921 7.745816 1.475049 9.258178 9.116981 25 C 4.534319 4.153493 7.384578 5.130858 4.785861 26 C 9.125835 9.106625 2.508050 10.487312 10.473698 27 C 8.099312 7.516239 2.484395 9.395445 8.888561 28 C 10.321828 10.101035 3.778909 11.674714 11.479469 29 C 9.422807 8.687777 3.763815 10.700584 10.047396 30 C 10.454169 9.913480 4.266661 11.770940 11.286173 31 C 11.808168 11.139187 5.704586 13.109487 12.500506 32 H 2.765962 3.846645 4.315004 3.985914 4.811550 33 H 4.123121 4.471002 3.659848 5.449165 5.722603 34 H 2.942017 4.210123 4.680884 4.229875 5.209930 35 H 4.551450 3.774434 4.071500 5.567603 4.933474 36 H 3.381189 2.958792 5.335361 4.156257 3.803235 37 H 4.574385 4.589652 4.290035 5.532068 5.540543 38 H 3.962680 2.851452 4.917954 5.012592 4.165490 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656485 1.082680 3.413394 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335590 4.693708 7.095106 3.997596 5.204952 43 H 7.567749 8.282185 2.213693 8.914858 9.544958 44 H 5.408565 4.672787 8.125194 5.877517 5.188417 45 H 9.249266 9.498280 2.735437 10.614104 10.840238 46 H 7.330634 6.551151 2.673434 8.581841 7.912473 47 H 11.257850 11.134440 4.655182 12.619678 12.511562 48 H 9.761994 8.771662 4.633878 10.984084 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837809 0.000000 23 C 4.756568 8.826138 0.000000 24 C 7.934554 2.536669 9.768390 0.000000 25 C 2.091530 7.702336 5.217806 8.162959 0.000000 26 C 9.018418 3.022560 11.072189 1.401369 9.328421 27 C 8.100253 3.766760 9.714148 1.400860 7.980564 28 C 10.094738 4.404358 12.174970 2.421965 10.202580 29 C 9.281061 4.948088 10.948983 2.422033 8.982001 30 C 10.212489 5.203009 12.118536 2.791751 10.044348 31 C 11.474835 6.616756 13.395560 4.229693 11.163305 32 H 4.769754 4.230482 4.838645 5.697222 5.924842 33 H 3.245720 3.817288 6.102044 4.692541 3.888682 34 H 2.642745 4.444867 5.188089 5.972078 4.134696 35 H 6.321341 4.870027 5.694112 4.863491 6.510871 36 H 5.984525 5.798456 4.302511 6.375357 6.461749 37 H 6.875142 4.677800 5.930648 5.330816 7.535793 38 H 3.770866 5.622299 5.056985 5.623110 3.251000 39 H 4.680510 7.217185 3.372257 7.354254 4.238039 40 H 4.581425 8.524502 2.163060 9.986848 5.829522 41 H 5.641864 9.388827 2.141541 9.781193 5.300085 42 H 1.081185 6.861982 4.882268 8.273758 3.152447 43 H 7.557574 1.079923 9.796757 2.941682 8.488380 44 H 3.135873 8.551686 5.751259 8.775017 1.080506 45 H 9.163022 2.726938 11.317275 2.161998 9.694936 46 H 7.454867 4.031102 8.803340 2.146696 7.218798 47 H 10.969203 5.068159 13.169614 3.406309 11.139363 48 H 9.610219 5.890337 11.100750 3.406711 9.086154 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805503 6.152558 8.075683 7.531575 8.391765 33 H 5.792735 4.971633 6.892169 6.215953 7.073029 34 H 7.002957 6.439661 8.235335 7.760938 8.568217 35 H 6.183856 4.662502 7.124302 5.845853 6.978327 36 H 7.651074 6.349457 8.708733 7.584998 8.678832 37 H 6.461429 5.534669 7.555066 6.775408 7.690724 38 H 6.962035 5.267224 7.824826 6.357182 7.560727 39 H 8.745060 6.945559 9.631540 8.025167 9.310944 40 H 11.157771 10.230827 12.393538 11.562801 12.578039 41 H 11.162451 9.422364 12.094519 10.502157 11.793646 42 H 9.287859 8.600815 10.443795 9.836313 10.691858 43 H 2.916096 4.304241 4.246768 5.302413 5.276886 44 H 9.947196 8.448627 10.720541 9.341113 10.442375 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398657 3.329166 0.000000 34 H 9.946909 2.562139 1.782539 0.000000 35 H 8.226910 3.061649 4.269607 4.699686 0.000000 36 H 9.963404 2.502391 4.747983 4.521844 1.777480 37 H 9.003327 2.488095 4.909165 4.831488 1.774752 38 H 8.741202 4.038719 2.568016 3.507107 3.450681 39 H 10.467935 4.301057 4.513787 4.670729 3.444615 40 H 13.943079 4.520719 6.127512 4.696260 6.453735 41 H 12.943860 5.785751 6.577200 6.217358 5.484677 42 H 12.000901 4.678429 3.636452 2.534655 6.707186 43 H 6.618950 5.166569 4.632186 5.206708 5.932625 44 H 11.473223 6.864983 4.778306 5.186492 7.124821 45 H 4.587350 6.825791 5.997225 7.006982 6.639267 46 H 4.600700 5.592634 4.468047 5.939774 3.822142 47 H 2.674357 8.951046 7.786873 9.075411 8.139016 48 H 2.673183 8.068008 6.701607 8.300812 6.074250 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801231 0.000000 39 H 3.095566 4.632685 2.389881 0.000000 40 H 4.975494 6.200922 5.988354 4.955792 0.000000 41 H 4.460486 6.230146 4.724756 2.501792 4.297665 42 H 6.205231 6.991486 4.582166 5.346238 4.212533 43 H 6.842708 5.654934 6.600628 8.272144 9.365415 44 H 7.148530 8.296895 3.768047 4.598903 6.604834 45 H 7.950796 6.661129 7.482109 9.248873 11.196747 46 H 5.533395 4.945383 4.345923 5.923669 9.468849 47 H 9.689003 8.460574 8.859096 10.691145 13.301385 48 H 7.840499 7.199156 6.449678 8.003789 11.902851 41 42 43 44 45 41 H 0.000000 42 H 6.127886 0.000000 43 H 10.431209 7.513230 0.000000 44 H 5.502922 4.168881 9.341041 0.000000 45 H 11.600608 9.310711 2.267072 10.393017 0.000000 46 H 8.400486 8.022770 4.774064 7.655244 4.295411 47 H 13.147653 11.271473 4.702738 11.667824 2.461254 48 H 10.446537 10.255972 6.322286 9.330764 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611456762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1623. 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 724. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1537 403. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 2 cycles NFock= 2 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 0.000000722 -0.000003113 -0.000002019 2 9 0.000000495 -0.000002413 -0.000000163 3 9 -0.000000280 0.000001267 0.000000623 4 8 -0.000000328 0.000001445 0.000000671 5 7 0.000000047 -0.000001054 0.000003098 6 7 0.000000054 -0.000000198 -0.000001510 7 7 -0.000000337 0.000000162 0.000004231 8 7 -0.000000213 -0.000001169 0.000005309 9 7 -0.000000434 0.000002731 -0.000001132 10 6 -0.000000022 0.000000020 0.000000276 11 6 0.000000255 -0.000000466 -0.000001529 12 6 0.000000134 -0.000001308 0.000001515 13 6 -0.000000077 0.000000320 0.000000361 14 6 -0.000000037 0.000001024 -0.000002733 15 6 0.000000308 -0.000001116 -0.000001677 16 6 0.000000157 -0.000000891 0.000000156 17 6 -0.000000432 0.000001934 0.000000670 18 6 0.000000410 -0.000001086 -0.000001737 19 6 0.000000133 -0.000000614 0.000000237 20 6 -0.000000531 0.000002254 0.000000763 21 6 0.000000375 -0.000002227 0.000003848 22 6 0.000000685 -0.000002788 -0.000001938 23 6 -0.000000239 0.000000990 0.000000537 24 6 0.000000128 -0.000000306 -0.000001584 25 6 -0.000000286 0.000000152 0.000005106 26 6 0.000000368 -0.000001065 -0.000001979 27 6 -0.000000167 0.000001283 -0.000001093 28 6 0.000000203 -0.000000260 -0.000001992 29 6 -0.000000256 0.000002049 -0.000000889 30 6 -0.000000076 0.000001297 -0.000001388 31 6 -0.000000623 0.000002041 -0.000001081 32 1 0.000000410 -0.000001417 -0.000001937 33 1 0.000000171 -0.000001459 0.000001581 34 1 0.000000490 -0.000002581 0.000001013 35 1 -0.000000263 0.000002006 -0.000002404 36 1 -0.000000148 0.000001475 -0.000002706 37 1 0.000000110 0.000000662 -0.000004032 38 1 -0.000000428 0.000001507 0.000001868 39 1 -0.000000644 0.000002915 0.000000817 40 1 0.000000319 -0.000001604 0.000000058 41 1 -0.000000766 0.000003484 0.000000995 42 1 0.000000413 -0.000003129 0.000003442 43 1 0.000000908 -0.000003752 -0.000002031 44 1 -0.000000615 0.000001065 0.000006216 45 1 0.000000624 -0.000002343 -0.000002388 46 1 -0.000000352 0.000001915 -0.000000761 47 1 0.000000304 -0.000000957 -0.000002165 48 1 -0.000000666 0.000003317 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000073 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= 5.23D-11 DEPred=-5.02D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.36602500D-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: 0.33419 0.66581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 -0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 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 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 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0.00000 2.10572 A73 2.07696 0.00000 -0.00000 0.00000 -0.00000 2.07696 A74 2.10050 0.00000 -0.00000 0.00000 -0.00000 2.10050 A75 2.08683 0.00000 -0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 0.00000 -0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 0.00000 -0.00000 0.00000 0.00000 2.09285 A81 2.10049 0.00000 -0.00000 0.00000 0.00000 2.10049 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 -0.00000 0.00000 -0.00000 0.00000 2.09169 A84 3.14173 -0.00000 -0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D3 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90018 0.00000 -0.00000 -0.00000 -0.00000 -2.90018 D6 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-0.00401 -0.00000 -0.00000 0.00000 -0.00000 -0.00401 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13697 -0.00000 -0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 -0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 0.00000 -0.00000 0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 -0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00710 0.00000 -0.00000 0.00000 0.00000 0.00710 D89 -2.95708 -0.00000 -0.00000 0.00000 -0.00000 -2.95709 D90 0.18458 -0.00000 -0.00000 0.00000 -0.00000 0.18457 D91 0.19266 -0.00000 -0.00000 0.00000 -0.00000 0.19266 D92 -2.94886 -0.00000 -0.00000 0.00000 -0.00000 -2.94886 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 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 -0.00000 -0.00000 0.02108 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12058 -0.00000 -0.00000 0.00000 -0.00000 -3.12058 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 -0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 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 0.000006 0.000004 NO Predicted change in Energy=-7.523188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550562 2.613071 2 9 0 -3.555508 -0.924482 1.740377 3 9 0 -6.938736 -0.986781 -1.491330 4 8 0 -0.783484 0.306932 -1.221747 5 7 0 -2.203942 2.004669 0.784547 6 7 0 1.569242 -1.036889 0.238654 7 7 0 -1.994794 2.742635 -0.325236 8 7 0 -3.829913 3.466271 0.764797 9 7 0 8.696932 0.780179 -1.731237 10 6 0 -1.506684 -0.179442 -0.116631 11 6 0 -0.867547 -1.537788 0.291042 12 6 0 -1.387870 0.834100 1.047016 13 6 0 -2.976269 -0.397501 -0.489793 14 6 0 -0.783496 -2.491111 -0.903666 15 6 0 0.498765 -1.349435 0.899632 16 6 0 -3.934638 -0.764441 0.453134 17 6 0 -3.420281 -0.237482 -1.803048 18 6 0 2.669161 -0.932604 1.066611 19 6 0 -5.270055 -0.968569 0.152859 20 6 0 -4.752033 -0.433285 -2.158133 21 6 0 -3.306793 2.438567 1.412953 22 6 0 2.416284 -1.173653 2.389638 23 6 0 -5.651809 -0.795561 -1.168962 24 6 0 3.973953 -0.574157 0.479412 25 6 0 -2.993644 3.608028 -0.292566 26 6 0 5.158132 -0.666420 1.223081 27 6 0 4.034349 -0.132012 -0.848469 28 6 0 6.375401 -0.316945 0.660528 29 6 0 5.247170 0.218473 -1.422404 30 6 0 6.421054 0.127676 -0.666448 31 6 0 7.681723 0.489097 -1.256166 32 1 0 -1.519436 -1.969349 1.057739 33 1 0 -0.343561 1.144355 1.131943 34 1 0 -1.718979 0.407375 1.993645 35 1 0 -0.125216 -2.073266 -1.666055 36 1 0 -1.773570 -2.651021 -1.336567 37 1 0 -0.383521 -3.455333 -0.583044 38 1 0 -1.026601 1.241771 -1.341652 39 1 0 -2.695068 0.039469 -2.559115 40 1 0 -5.980301 -1.249135 0.920342 41 1 0 -5.093597 -0.310080 -3.178665 42 1 0 -3.674864 1.985507 2.323019 43 1 0 3.095590 -1.143315 3.228600 44 1 0 -3.115189 4.364803 -1.054151 45 1 0 5.135392 -1.024951 2.246353 46 1 0 3.117498 -0.064793 -1.421992 47 1 0 7.289600 -0.391544 1.238408 48 1 0 5.290840 0.562817 -2.449543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531227 4.239656 6.295513 0.000000 5 N 4.975514 3.364561 6.045384 2.987513 0.000000 6 N 2.561245 5.341430 8.682226 3.077978 4.877088 7 N 5.885794 4.488913 6.301657 2.864202 1.349057 8 N 7.045060 4.506193 5.880863 4.817522 2.186425 9 N 9.345235 12.848357 15.737020 9.505884 11.254226 10 C 3.802583 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114779 6.351362 2.387172 3.818180 12 C 3.569806 2.876111 6.369530 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826809 14 C 3.953227 4.138761 6.363595 2.816065 5.007971 15 C 1.744557 4.162279 7.820782 2.981269 4.309047 16 C 5.225259 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633507 18 C 2.535012 6.261032 9.942719 4.323631 5.696864 19 C 6.536646 2.337056 2.342687 4.862691 4.317433 20 C 7.373750 4.107473 2.352159 4.144167 4.593013 21 C 5.820245 3.388092 5.775714 4.225234 1.341433 22 C 1.715280 6.012148 10.129819 5.047054 5.833055 23 C 7.480529 3.588225 1.340398 4.991880 4.852348 24 C 3.981054 7.642351 11.096885 5.128690 6.701479 25 C 7.009133 4.999220 6.173577 4.079880 2.086759 26 C 4.698480 8.732795 12.401809 6.498261 7.843925 27 C 4.972886 8.058292 11.025084 4.852167 6.793263 28 C 6.073749 10.007903 13.503533 7.428446 8.888779 29 C 6.290308 9.423198 12.245557 6.034639 7.973719 30 C 6.755954 10.316571 13.431546 7.228130 8.945337 31 C 8.189650 11.715495 14.696643 8.467237 10.207244 32 H 2.789399 2.388165 6.068938 3.304411 4.041782 33 H 3.266429 3.868706 7.410778 2.536665 2.078904 34 H 3.217482 2.282723 6.429198 3.350222 2.061178 35 H 4.400460 4.968942 6.901813 2.509196 5.191927 36 H 4.818614 3.952698 5.428866 3.121368 5.134179 37 H 3.891808 4.676001 7.063255 3.836997 5.915730 38 H 5.159597 4.537282 6.319983 0.973348 2.547325 39 H 6.418939 4.489454 4.494670 2.348243 3.909386 40 H 6.954113 2.580209 2.608369 5.832392 4.986640 41 H 8.326052 5.190393 2.590282 4.773604 5.423580 42 H 5.677800 2.970144 5.834090 4.872685 2.128585 43 H 2.451422 6.819076 11.090083 6.079147 6.630855 44 H 7.964984 5.998317 6.591668 4.683082 3.127525 45 H 4.424148 8.706196 12.639473 6.988185 8.073493 46 H 4.904783 7.434289 10.098649 3.923766 6.121210 47 H 6.774657 10.869791 14.500045 8.468466 9.801794 48 H 7.116451 9.900776 12.364544 6.202449 8.289151 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050259 2.253771 0.000000 9 N 7.614865 10.960889 13.052476 0.000000 10 C 3.212906 2.969899 4.411976 10.375048 0.000000 11 C 2.488290 4.469061 5.834437 10.046982 1.555570 12 C 3.591456 2.427744 3.601604 10.460632 1.547727 13 C 4.647701 3.294059 4.151076 11.797955 1.531821 14 C 2.992497 5.403141 6.896001 10.063038 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514792 4.082700 4.243469 12.911774 2.561604 17 C 5.450041 3.618983 4.525419 12.160084 2.551318 18 C 1.380655 6.098942 7.853608 6.862624 4.405110 19 C 6.840177 4.972821 4.702795 14.201573 3.854647 20 C 6.787301 4.587848 4.959876 13.510345 3.842455 21 C 6.101925 2.198886 1.322852 12.519010 3.526186 22 C 2.315797 6.493494 7.948835 7.761804 4.760202 23 C 7.360924 5.157952 5.022145 14.445951 4.320771 24 C 2.460633 6.875645 8.792430 5.387739 5.527065 25 C 6.532792 1.321996 1.355529 12.113466 4.072706 26 C 3.739849 8.073617 9.903238 4.831537 6.815552 27 C 2.842075 6.699846 8.797550 4.832293 5.589355 28 C 4.878058 8.966210 10.884486 3.509092 7.921499 29 C 4.226369 7.747335 9.885619 3.508811 6.890422 30 C 5.071045 8.819350 10.875524 2.595988 7.952714 31 C 6.474993 9.978980 12.060913 1.158047 9.282904 32 H 3.328711 4.933698 5.913551 10.941319 2.140811 33 H 3.035557 2.721110 4.204848 9.490044 2.159684 34 H 3.997285 3.302533 3.914455 11.068194 2.200610 35 H 2.751941 5.337229 7.093679 9.272362 2.809935 36 H 4.032510 5.492108 6.787160 11.025439 2.769146 37 H 3.215174 6.409171 7.848751 10.085264 3.494352 38 H 3.798428 2.055016 4.152600 9.742276 1.936750 39 H 5.212524 3.575991 4.907060 11.446035 2.725052 40 H 7.583228 5.776674 5.184922 15.052248 4.715167 41 H 7.523280 5.202279 5.604339 13.909076 4.717950 42 H 6.401571 3.226319 2.155171 13.074829 3.916619 43 H 3.358696 7.324095 8.676474 7.724950 5.770663 44 H 7.265914 2.101911 2.150991 12.362612 4.910845 45 H 4.092483 8.464474 10.136211 5.635982 7.100405 46 H 2.469779 5.934649 8.094256 5.651521 4.806264 47 H 5.842813 9.923106 11.779245 3.488884 8.902569 48 H 4.861661 7.895869 10.097038 3.487789 7.224940 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059861 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840833 4.494067 17 C 3.548586 3.660853 1.395490 3.583347 4.888747 18 C 3.670975 4.425056 5.880442 4.269868 2.216359 19 C 4.441304 4.372699 2.449608 4.854235 5.829409 20 C 4.723095 4.816310 2.436798 4.643019 6.144928 21 C 4.797916 2.527942 3.431176 6.002956 5.393953 22 C 3.914108 4.506139 6.162236 4.777043 2.434727 23 C 5.056845 5.074203 2.788950 5.161952 6.512712 24 C 4.940059 5.572656 7.019697 5.312338 3.585327 25 C 5.598241 3.473855 4.010419 6.515957 6.180186 26 C 6.159284 6.718087 8.317134 6.569284 4.720257 27 C 5.225254 5.824662 7.024806 5.364702 4.127752 28 C 7.354405 7.857649 9.422497 7.643527 5.971437 29 C 6.588635 7.106390 8.299043 6.631731 5.513396 30 C 7.537524 8.025851 9.413644 7.669410 6.301427 31 C 8.921442 9.363823 10.722227 8.981415 7.721564 32 H 1.095001 2.806554 2.643468 2.158924 2.117173 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721662 1.089878 2.897596 4.203660 3.033419 35 H 2.160560 4.172268 3.510026 1.090488 2.737888 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766343 3.750259 39 H 3.735100 3.917191 2.133568 3.577493 4.908417 40 H 5.159418 5.044436 3.426072 5.645910 6.479875 41 H 5.604073 5.735672 3.423559 5.339428 6.999091 42 H 4.942020 2.860816 3.752155 6.229897 5.528747 43 H 4.948869 5.363850 7.158921 5.825760 3.494292 44 H 6.457710 4.456950 4.797638 7.243135 7.037787 45 H 6.334155 6.888209 8.583660 6.863343 4.839138 46 H 4.580915 5.215587 6.173628 4.623141 3.728004 47 H 8.291587 8.765689 10.410320 8.612290 6.866423 48 H 7.060388 7.543519 8.550317 6.972357 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402162 4.185305 6.869991 4.129263 4.805092 22 C 6.652196 7.247105 1.368375 8.007812 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910923 7.745816 1.475049 9.258179 9.116980 25 C 4.534317 4.153495 7.384582 5.130857 4.785863 26 C 9.125836 9.106625 2.508050 10.487314 10.473697 27 C 8.099315 7.516239 2.484395 9.395447 8.888560 28 C 10.321830 10.101035 3.778909 11.674716 11.479468 29 C 9.422810 8.687778 3.763815 10.700586 10.047395 30 C 10.454172 9.913480 4.266661 11.770941 11.286173 31 C 11.808171 11.139187 5.704586 13.109489 12.500505 32 H 2.765963 3.846645 4.315004 3.985914 4.811550 33 H 4.123121 4.471002 3.659852 5.449165 5.722603 34 H 2.942019 4.210124 4.680887 4.229877 5.209932 35 H 4.551448 3.774430 4.071500 5.567600 4.933469 36 H 3.381187 2.958789 5.335361 4.156253 3.803231 37 H 4.574384 4.589650 4.290034 5.532066 5.540539 38 H 3.962679 2.851452 4.917956 5.012591 4.165489 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335591 4.693711 7.095110 3.997598 5.204957 43 H 7.567752 8.282185 2.213693 8.914860 9.544958 44 H 5.408563 4.672789 8.125198 5.877515 5.188419 45 H 9.249267 9.498279 2.735437 10.614105 10.840237 46 H 7.330637 6.551151 2.673434 8.581842 7.912472 47 H 11.257852 11.134439 4.655182 12.619679 12.511561 48 H 9.761998 8.771662 4.633878 10.984086 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837811 0.000000 23 C 4.756571 8.826138 0.000000 24 C 7.934561 2.536669 9.768390 0.000000 25 C 2.091530 7.702338 5.217807 8.162966 0.000000 26 C 9.018423 3.022560 11.072189 1.401369 9.328426 27 C 8.100264 3.766761 9.714148 1.400860 7.980577 28 C 10.094745 4.404358 12.174970 2.421965 10.202588 29 C 9.281074 4.948089 10.948983 2.422033 8.982017 30 C 10.212499 5.203009 12.118536 2.791751 10.044361 31 C 11.474847 6.616756 13.395560 4.229692 11.163320 32 H 4.769753 4.230482 4.838645 5.697222 5.924841 33 H 3.245720 3.817290 6.102044 4.692547 3.888683 34 H 2.642745 4.444869 5.188091 5.972082 4.134696 35 H 6.321341 4.870027 5.694108 4.863490 6.510871 36 H 5.984525 5.798456 4.302506 6.375356 6.461750 37 H 6.875142 4.677800 5.930644 5.330813 7.535793 38 H 3.770868 5.622299 5.056985 5.623113 3.251001 39 H 4.680513 7.217184 3.372257 7.354252 4.238043 40 H 4.581425 8.524504 2.163060 9.986850 5.829520 41 H 5.641868 9.388826 2.141541 9.781192 5.300088 42 H 1.081185 6.861983 4.882272 8.273764 3.152447 43 H 7.557576 1.079923 9.796758 2.941682 8.488383 44 H 3.135873 8.551688 5.751259 8.775025 1.080506 45 H 9.163024 2.726938 11.317275 2.161998 9.694938 46 H 7.454880 4.031103 8.803340 2.146696 7.218814 47 H 10.969209 5.068158 13.169614 3.406309 11.139370 48 H 9.610235 5.890337 11.100750 3.406711 9.086173 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805503 6.152557 8.075683 7.531575 8.391765 33 H 5.792740 4.971644 6.892175 6.215964 7.073038 34 H 7.002960 6.439668 8.235340 7.760946 8.568224 35 H 6.183856 4.662499 7.124301 5.845850 6.978324 36 H 7.651073 6.349454 8.708732 7.584995 8.678829 37 H 6.461427 5.534663 7.555063 6.775400 7.690719 38 H 6.962038 5.267231 7.824829 6.357189 7.560733 39 H 8.745058 6.945558 9.631539 8.025167 9.310943 40 H 11.157773 10.230830 12.393541 11.562803 12.578041 41 H 11.162449 9.422362 12.094517 10.502155 11.793644 42 H 9.287863 8.600825 10.443802 9.836325 10.691867 43 H 2.916095 4.304242 4.246768 5.302414 5.276887 44 H 9.947202 8.448641 10.720549 9.341129 10.442389 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398667 3.329165 0.000000 34 H 9.946916 2.562138 1.782539 0.000000 35 H 8.226907 3.061649 4.269608 4.699686 0.000000 36 H 9.963401 2.502391 4.747984 4.521844 1.777480 37 H 9.003320 2.488095 4.909166 4.831488 1.774752 38 H 8.741209 4.038719 2.568016 3.507108 3.450681 39 H 10.467934 4.301057 4.513787 4.670731 3.444611 40 H 13.943082 4.520719 6.127513 4.696261 6.453732 41 H 12.943858 5.785751 6.577200 6.217360 5.484671 42 H 12.000911 4.678428 3.636452 2.534655 6.707186 43 H 6.618950 5.166569 4.632187 5.206709 5.932625 44 H 11.473239 6.864983 4.778307 5.186492 7.124822 45 H 4.587350 6.825791 5.997226 7.006983 6.639269 46 H 4.600700 5.592634 4.468059 5.939783 3.822136 47 H 2.674357 8.951045 7.786877 9.075414 8.139016 48 H 2.673183 8.068008 6.701620 8.300822 6.074245 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801231 0.000000 39 H 3.095564 4.632682 2.389881 0.000000 40 H 4.975490 6.200921 5.988353 4.955792 0.000000 41 H 4.460482 6.230142 4.724755 2.501792 4.297665 42 H 6.205230 6.991486 4.582167 5.346242 4.212535 43 H 6.842707 5.654933 6.600628 8.272143 9.365418 44 H 7.148530 8.296895 3.768048 4.598906 6.604831 45 H 7.950797 6.661129 7.482110 9.248871 11.196749 46 H 5.533391 4.945375 4.345932 5.923669 9.468851 47 H 9.689003 8.460572 8.859098 10.691144 13.301387 48 H 7.840495 7.199147 6.449687 8.003789 11.902853 41 42 43 44 45 41 H 0.000000 42 H 6.127891 0.000000 43 H 10.431208 7.513232 0.000000 44 H 5.502926 4.168881 9.341043 0.000000 45 H 11.600606 9.310711 2.267071 10.393020 0.000000 46 H 8.400485 8.022782 4.774065 7.655261 4.295411 47 H 13.147651 11.271478 4.702738 11.667831 2.461254 48 H 10.446535 10.255986 6.322287 9.330784 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609212658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1646. 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 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000773 -0.000003170 -0.000001953 2 9 0.000000514 -0.000002431 -0.000000127 3 9 -0.000000301 0.000001299 0.000000637 4 8 -0.000000323 0.000001401 0.000000674 5 7 0.000000070 -0.000001169 0.000003090 6 7 0.000000169 -0.000000162 -0.000001551 7 7 -0.000000265 0.000000290 0.000003902 8 7 -0.000000039 -0.000001279 0.000005285 9 7 -0.000000537 0.000002778 -0.000001081 10 6 -0.000000032 0.000000004 0.000000245 11 6 0.000000166 -0.000000418 -0.000001569 12 6 0.000000222 -0.000001453 0.000001470 13 6 -0.000000085 0.000000356 0.000000369 14 6 -0.000000041 0.000001022 -0.000002744 15 6 0.000000344 -0.000001111 -0.000001679 16 6 0.000000162 -0.000000864 0.000000148 17 6 -0.000000440 0.000001912 0.000000648 18 6 0.000000321 -0.000001129 -0.000001688 19 6 0.000000096 -0.000000602 0.000000229 20 6 -0.000000496 0.000002269 0.000000760 21 6 0.000000063 -0.000001933 0.000003942 22 6 0.000000692 -0.000002775 -0.000001957 23 6 -0.000000238 0.000000975 0.000000541 24 6 0.000000154 -0.000000319 -0.000001584 25 6 -0.000000345 0.000000065 0.000005296 26 6 0.000000324 -0.000001143 -0.000002003 27 6 -0.000000216 0.000001306 -0.000001039 28 6 0.000000166 -0.000000380 -0.000001769 29 6 -0.000000469 0.000002120 -0.000000981 30 6 -0.000000243 0.000001270 -0.000001301 31 6 -0.000000146 0.000002116 -0.000001304 32 1 0.000000398 -0.000001431 -0.000001911 33 1 0.000000209 -0.000001430 0.000001589 34 1 0.000000457 -0.000002592 0.000001043 35 1 -0.000000258 0.000002008 -0.000002399 36 1 -0.000000132 0.000001479 -0.000002693 37 1 0.000000114 0.000000661 -0.000004023 38 1 -0.000000434 0.000001553 0.000001889 39 1 -0.000000641 0.000002905 0.000000827 40 1 0.000000321 -0.000001594 0.000000070 41 1 -0.000000770 0.000003488 0.000000996 42 1 0.000000425 -0.000003150 0.000003451 43 1 0.000000873 -0.000003737 -0.000002070 44 1 -0.000000591 0.000001022 0.000006230 45 1 0.000000640 -0.000002376 -0.000002432 46 1 -0.000000340 0.000001945 -0.000000752 47 1 0.000000354 -0.000000976 -0.000002182 48 1 -0.000000644 0.000003380 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000029 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -4.55D-12 DEPred=-7.52D-12 R= 6.04D-01 Trust test= 6.04D-01 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.45347866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 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2.10963 A59 2.25226 0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.146819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757909 -1.550580 2.613068 2 9 0 -3.555503 -0.924486 1.740380 3 9 0 -6.938743 -0.986755 -1.491316 4 8 0 -0.783483 0.306920 -1.221752 5 7 0 -2.203929 2.004665 0.784543 6 7 0 1.569240 -1.036897 0.238652 7 7 0 -1.994774 2.742632 -0.325239 8 7 0 -3.829900 3.466267 0.764784 9 7 0 8.696922 0.780213 -1.731229 10 6 0 -1.506682 -0.179450 -0.116634 11 6 0 -0.867549 -1.537797 0.291040 12 6 0 -1.387862 0.834092 1.047012 13 6 0 -2.976268 -0.397502 -0.489791 14 6 0 -0.783500 -2.491121 -0.903669 15 6 0 0.498763 -1.349448 0.899630 16 6 0 -3.934637 -0.764440 0.453138 17 6 0 -3.420285 -0.237477 -1.803045 18 6 0 2.669158 -0.932613 1.066610 19 6 0 -5.270056 -0.968559 0.152867 20 6 0 -4.752040 -0.433272 -2.158126 21 6 0 -3.306784 2.438562 1.412942 22 6 0 2.416282 -1.173667 2.389636 23 6 0 -5.651814 -0.795545 -1.168952 24 6 0 3.973949 -0.574159 0.479413 25 6 0 -2.993625 3.608024 -0.292575 26 6 0 5.158127 -0.666406 1.223086 27 6 0 4.034345 -0.132022 -0.848471 28 6 0 6.375394 -0.316923 0.660535 29 6 0 5.247164 0.218470 -1.422404 30 6 0 6.421047 0.127690 -0.666444 31 6 0 7.681714 0.489121 -1.256160 32 1 0 -1.519439 -1.969357 1.057736 33 1 0 -0.343551 1.144344 1.131938 34 1 0 -1.718972 0.407370 1.993642 35 1 0 -0.125218 -2.073277 -1.666057 36 1 0 -1.773574 -2.651027 -1.336571 37 1 0 -0.383528 -3.455344 -0.583047 38 1 0 -1.026593 1.241761 -1.341654 39 1 0 -2.695074 0.039472 -2.559114 40 1 0 -5.980301 -1.249123 0.920352 41 1 0 -5.093606 -0.310061 -3.178655 42 1 0 -3.674861 1.985501 2.323005 43 1 0 3.095587 -1.143331 3.228599 44 1 0 -3.115164 4.364800 -1.054160 45 1 0 5.135387 -1.024929 2.246361 46 1 0 3.117496 -0.064816 -1.421997 47 1 0 7.289592 -0.391508 1.238418 48 1 0 5.290835 0.562808 -2.449546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445121 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531229 4.239656 6.295513 0.000000 5 N 4.975516 3.364566 6.045378 2.987511 0.000000 6 N 2.561245 5.341424 8.682228 3.077975 4.877079 7 N 5.885795 4.488921 6.301658 2.864202 1.349057 8 N 7.045062 4.506195 5.880841 4.817515 2.186425 9 N 9.345236 12.848345 15.737018 9.505874 11.254196 10 C 3.802584 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351365 2.387172 3.818180 12 C 3.569807 2.876113 6.369527 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826808 14 C 3.953226 4.138761 6.363605 2.816063 5.007971 15 C 1.744557 4.162274 7.820784 2.981270 4.309044 16 C 5.225256 1.351425 3.585384 3.725968 3.282244 17 C 6.219614 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261025 9.942720 4.323630 5.696854 19 C 6.536643 2.337056 2.342687 4.862691 4.317431 20 C 7.373751 4.107473 2.352159 4.144168 4.593006 21 C 5.820249 3.388093 5.775693 4.225229 1.341433 22 C 1.715280 6.012141 10.129818 5.047054 5.833050 23 C 7.480529 3.588225 1.340398 4.991880 4.852343 24 C 3.981054 7.642343 11.096884 5.128686 6.701463 25 C 7.009134 4.999226 6.173567 4.079875 2.086759 26 C 4.698481 8.732785 12.401808 6.498255 7.843902 27 C 4.972886 8.058284 11.025084 4.852162 6.793249 28 C 6.073749 10.007892 13.503532 7.428439 8.888753 29 C 6.290308 9.423189 12.245556 6.034632 7.973700 30 C 6.755955 10.316561 13.431545 7.228122 8.945312 31 C 8.189650 11.715485 14.696642 8.467227 10.207217 32 H 2.789399 2.388161 6.068939 3.304411 4.041783 33 H 3.266431 3.868707 7.410776 2.536666 2.078904 34 H 3.217483 2.282724 6.429193 3.350222 2.061178 35 H 4.400459 4.968942 6.901824 2.509195 5.191925 36 H 4.818614 3.952700 5.428878 3.121365 5.134179 37 H 3.891806 4.675999 7.063265 3.836996 5.915729 38 H 5.159598 4.537284 6.319984 0.973348 2.547323 39 H 6.418942 4.489454 4.494670 2.348243 3.909379 40 H 6.954110 2.580209 2.608369 5.832392 4.986639 41 H 8.326054 5.190393 2.590282 4.773605 5.423572 42 H 5.677804 2.970139 5.834062 4.872680 2.128585 43 H 2.451421 6.819068 11.090080 6.079147 6.630849 44 H 7.964985 5.998325 6.591661 4.683077 3.127525 45 H 4.424149 8.706186 12.639474 6.988179 8.073469 46 H 4.904782 7.434283 10.098649 3.923763 6.121203 47 H 6.774657 10.869780 14.500044 8.468457 9.801764 48 H 7.116451 9.900768 12.364543 6.202442 8.289135 6 7 8 9 10 6 N 0.000000 7 N 5.225420 0.000000 8 N 7.050250 2.253771 0.000000 9 N 7.614865 10.960851 13.052442 0.000000 10 C 3.212903 2.969901 4.411971 10.375038 0.000000 11 C 2.488290 4.469061 5.834434 10.046982 1.555570 12 C 3.591448 2.427744 3.601604 10.460611 1.547727 13 C 4.647699 3.294063 4.151067 11.797947 1.531821 14 C 2.992499 5.403141 6.895996 10.063045 2.546810 15 C 1.296341 4.946024 6.476621 8.869424 2.534462 16 C 5.514789 4.082706 4.243463 12.911766 2.561604 17 C 5.450042 3.618983 4.525400 12.160080 2.551318 18 C 1.380655 6.098929 7.853598 6.862624 4.405107 19 C 6.840176 4.972826 4.702784 14.201567 3.854647 20 C 6.787304 4.587848 4.959853 13.510343 3.842455 21 C 6.101917 2.198886 1.322852 12.518981 3.526181 22 C 2.315797 6.493486 7.948832 7.761805 4.760200 23 C 7.360926 5.157954 5.022126 14.445947 4.320771 24 C 2.460633 6.875625 8.792414 5.387739 5.527059 25 C 6.532782 1.321996 1.355529 12.113427 4.072703 26 C 3.739850 8.073589 9.903214 4.831538 6.815545 27 C 2.842073 6.699827 8.797536 4.832293 5.589349 28 C 4.878059 8.966178 10.884458 3.509093 7.921491 29 C 4.226367 7.747311 9.885599 3.508811 6.890415 30 C 5.071045 8.819319 10.875497 2.595989 7.952706 31 C 6.474993 9.978945 12.060882 1.158047 9.282895 32 H 3.328711 4.933701 5.913549 10.941320 2.140811 33 H 3.035546 2.721108 4.204850 9.490020 2.159684 34 H 3.997278 3.302533 3.914456 11.068176 2.200610 35 H 2.751943 5.337228 7.093673 9.272368 2.809935 36 H 4.032512 5.492110 6.787154 11.025446 2.769146 37 H 3.215179 6.409171 7.848746 10.085278 3.494352 38 H 3.798422 2.055015 4.152594 9.742256 1.936751 39 H 5.212527 3.575988 4.907041 11.446032 2.725052 40 H 7.583226 5.776679 5.184914 15.052241 4.715167 41 H 7.523284 5.202276 5.604312 13.909076 4.717950 42 H 6.401564 3.226319 2.155171 13.074806 3.916612 43 H 3.358696 7.324087 8.676471 7.724951 5.770661 44 H 7.265903 2.101911 2.150991 12.362568 4.910843 45 H 4.092486 8.464446 10.136187 5.635982 7.100399 46 H 2.469776 5.934639 8.094249 5.651522 4.806260 47 H 5.842814 9.923070 11.779213 3.488884 8.902560 48 H 4.861659 7.895847 10.097019 3.487790 7.224933 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902237 3.059865 0.000000 15 C 1.507536 2.889450 3.861675 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840836 4.494066 17 C 3.548589 3.660851 1.395490 3.583354 4.888749 18 C 3.670975 4.425047 5.880440 4.269870 2.216359 19 C 4.441305 4.372697 2.449608 4.854241 5.829409 20 C 4.723098 4.816307 2.436798 4.643029 6.144931 21 C 4.797913 2.527942 3.431165 6.002952 5.393951 22 C 3.914108 4.506134 6.162234 4.777043 2.434727 23 C 5.056848 5.074200 2.788950 5.161961 6.512714 24 C 4.940059 5.572643 7.019693 5.312342 3.585327 25 C 5.598239 3.473855 4.010416 6.515954 6.180183 26 C 6.159285 6.718070 8.317129 6.569292 4.720258 27 C 5.225252 5.824651 7.024802 5.364702 4.127751 28 C 7.354406 7.857629 9.422491 7.643535 5.971437 29 C 6.588633 7.106376 8.299038 6.631732 5.513395 30 C 7.537523 8.025833 9.413638 7.669416 6.301427 31 C 8.921442 9.363803 10.722221 8.981422 7.721564 32 H 1.095001 2.806556 2.643468 2.158924 2.117174 33 H 2.859294 1.092727 3.455213 4.189732 2.642434 34 H 2.721663 1.089878 2.897594 4.203661 3.033417 35 H 2.160560 4.172266 3.510030 1.090488 2.737888 36 H 2.170087 4.239846 2.691075 1.092347 3.443576 37 H 2.162241 4.697344 4.010161 1.092017 2.722419 38 H 3.227527 2.449987 2.685905 3.766342 3.750258 39 H 3.735103 3.917189 2.133568 3.577500 4.908421 40 H 5.159418 5.044435 3.426072 5.645915 6.479874 41 H 5.604077 5.735668 3.423559 5.339438 6.999095 42 H 4.942016 2.860816 3.752141 6.229891 5.528745 43 H 4.948869 5.363845 7.158919 5.825761 3.494292 44 H 6.457708 4.456949 4.797637 7.243132 7.037784 45 H 6.334158 6.888191 8.583656 6.863354 4.839140 46 H 4.580911 5.215581 6.173625 4.623136 3.728001 47 H 8.291589 8.765668 10.410314 8.612300 6.866424 48 H 7.060385 7.543507 8.550311 6.972356 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634361 6.767529 0.000000 19 C 1.383897 2.789575 7.991704 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402153 4.185288 6.869982 4.129249 4.805072 22 C 6.652192 7.247105 1.368375 8.007808 8.521453 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910918 7.745815 1.475049 9.258175 9.116980 25 C 4.534318 4.153485 7.384571 5.130855 4.785852 26 C 9.125830 9.106623 2.508050 10.487309 10.473697 27 C 8.099310 7.516238 2.484395 9.395443 8.888560 28 C 10.321823 10.101033 3.778909 11.674710 11.479467 29 C 9.422804 8.687776 3.763815 10.700581 10.047394 30 C 10.454165 9.913477 4.266661 11.770936 11.286171 31 C 11.808164 11.139183 5.704586 13.109483 12.500503 32 H 2.765962 3.846647 4.315004 3.985914 4.811552 33 H 4.123120 4.471000 3.659841 5.449164 5.722601 34 H 2.942017 4.210122 4.680879 4.229874 5.209928 35 H 4.551451 3.774439 4.071501 5.567607 4.933480 36 H 3.381192 2.958797 5.335363 4.156261 3.803242 37 H 4.574386 4.589657 4.290039 5.532072 5.540549 38 H 3.962681 2.851453 4.917949 5.012593 4.165490 39 H 3.355063 1.083638 6.547198 3.873177 2.148345 40 H 2.153589 3.872209 8.656484 1.082680 3.413394 41 H 3.839217 2.167389 8.869631 3.400558 1.083203 42 H 3.335576 4.693691 7.095104 3.997577 5.204931 43 H 7.567747 8.282185 2.213693 8.914856 9.544958 44 H 5.408566 4.672781 8.125186 5.877516 5.188410 45 H 9.249261 9.498278 2.735437 10.614101 10.840238 46 H 7.330633 6.551151 2.673433 8.581840 7.912473 47 H 11.257844 11.134437 4.655182 12.619674 12.511560 48 H 9.761992 8.771660 4.633878 10.984082 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837808 0.000000 23 C 4.756552 8.826137 0.000000 24 C 7.934547 2.536669 9.768389 0.000000 25 C 2.091530 7.702332 5.217799 8.162947 0.000000 26 C 9.018403 3.022559 11.072188 1.401369 9.328399 27 C 8.100252 3.766762 9.714147 1.400860 7.980559 28 C 10.094721 4.404358 12.174968 2.421965 10.202556 29 C 9.281057 4.948090 10.948981 2.422034 8.981992 30 C 10.212477 5.203009 12.118534 2.791751 10.044330 31 C 11.474821 6.616757 13.395557 4.229693 11.163284 32 H 4.769751 4.230482 4.838646 5.697222 5.924841 33 H 3.245723 3.817284 6.102042 4.692531 3.888682 34 H 2.642746 4.444863 5.188088 5.972071 4.134697 35 H 6.321336 4.870027 5.694117 4.863493 6.510867 36 H 5.984519 5.798457 4.302517 6.375359 6.461747 37 H 6.875138 4.677802 5.930653 5.330821 7.535791 38 H 3.770862 5.622296 5.056986 5.623102 3.250997 39 H 4.680497 7.217187 3.372257 7.354253 4.238030 40 H 4.581415 8.524499 2.163060 9.986846 5.829520 41 H 5.641846 9.388828 2.141541 9.781194 5.300073 42 H 1.081185 6.861983 4.882246 8.273753 3.152447 43 H 7.557574 1.079923 9.796756 2.941683 8.488377 44 H 3.135873 8.551681 5.751254 8.775004 1.080506 45 H 9.163003 2.726937 11.317274 2.161998 9.694910 46 H 7.454874 4.031104 8.803340 2.146696 7.218805 47 H 10.969182 5.068158 13.169611 3.406309 11.139333 48 H 9.610219 5.890338 11.100748 3.406711 9.086150 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805505 6.152556 8.075685 7.531573 8.391765 33 H 5.792718 4.971630 6.892151 6.215947 7.073016 34 H 7.002944 6.439659 8.235322 7.760934 8.568208 35 H 6.183863 4.662498 7.124308 5.845850 6.978329 36 H 7.651081 6.349453 8.708740 7.584995 8.678834 37 H 6.461441 5.534666 7.555078 6.775406 7.690730 38 H 6.962023 5.267220 7.824812 6.357175 7.560716 39 H 8.745059 6.945559 9.631539 8.025166 9.310942 40 H 11.157767 10.230825 12.393534 11.562798 12.578035 41 H 11.162452 9.422364 12.094519 10.502156 11.793645 42 H 9.287847 8.600816 10.443783 9.836311 10.691849 43 H 2.916094 4.304244 4.246768 5.302416 5.276888 44 H 9.947172 8.448622 10.720514 9.341102 10.442354 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398644 3.329167 0.000000 34 H 9.946898 2.562140 1.782539 0.000000 35 H 8.226913 3.061649 4.269605 4.699686 0.000000 36 H 9.963407 2.502391 4.747983 4.521845 1.777480 37 H 9.003334 2.488095 4.909164 4.831489 1.774752 38 H 8.741190 4.038719 2.568014 3.507107 3.450680 39 H 10.467932 4.301059 4.513786 4.670728 3.444621 40 H 13.943075 4.520719 6.127512 4.696259 6.453738 41 H 12.943859 5.785753 6.577198 6.217356 5.484684 42 H 12.000891 4.678425 3.636456 2.534656 6.707180 43 H 6.618952 5.166568 4.632182 5.206704 5.932625 44 H 11.473199 6.864983 4.778306 5.186492 7.124818 45 H 4.587350 6.825795 5.997203 7.006966 6.639278 46 H 4.600700 5.592630 4.468053 5.939778 3.822129 47 H 2.674357 8.951049 7.786851 9.075394 8.139025 48 H 2.673183 8.068005 6.701605 8.300811 6.074243 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801230 0.000000 39 H 3.095570 4.632690 2.389881 0.000000 40 H 4.975498 6.200925 5.988355 4.955792 0.000000 41 H 4.460494 6.230154 4.724756 2.501792 4.297665 42 H 6.205222 6.991481 4.582161 5.346223 4.212515 43 H 6.842708 5.654935 6.600625 8.272145 9.365412 44 H 7.148528 8.296893 3.768044 4.598894 6.604834 45 H 7.950807 6.661148 7.482095 9.248873 11.196744 46 H 5.533385 4.945370 4.345926 5.923670 9.468848 47 H 9.689013 8.460591 8.859079 10.691143 13.301380 48 H 7.840492 7.199150 6.449674 8.003787 11.902848 41 42 43 44 45 41 H 0.000000 42 H 6.127864 0.000000 43 H 10.431209 7.513232 0.000000 44 H 5.502912 4.168881 9.341037 0.000000 45 H 11.600609 9.310695 2.267067 10.392989 0.000000 46 H 8.400487 8.022777 4.774067 7.655250 4.295411 47 H 13.147652 11.271456 4.702737 11.667791 2.461254 48 H 10.446536 10.255974 6.322290 9.330759 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617388 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6618287223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 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 0.000000775 -0.000003210 -0.000002025 2 9 0.000000483 -0.000002403 -0.000000110 3 9 -0.000000295 0.000001236 0.000000612 4 8 -0.000000330 0.000001396 0.000000655 5 7 0.000000090 -0.000001158 0.000003153 6 7 0.000000161 -0.000000248 -0.000001555 7 7 -0.000000364 0.000000199 0.000003747 8 7 -0.000000074 -0.000001389 0.000005168 9 7 -0.000000487 0.000002678 -0.000001110 10 6 0.000000043 -0.000000042 0.000000246 11 6 0.000000186 -0.000000468 -0.000001602 12 6 0.000000231 -0.000001438 0.000001500 13 6 -0.000000092 0.000000352 0.000000286 14 6 -0.000000053 0.000001005 -0.000002755 15 6 0.000000284 -0.000000979 -0.000001597 16 6 0.000000180 -0.000000906 0.000000167 17 6 -0.000000431 0.000001955 0.000000688 18 6 0.000000285 -0.000001144 -0.000001650 19 6 0.000000090 -0.000000605 0.000000226 20 6 -0.000000506 0.000002234 0.000000752 21 6 0.000000123 -0.000001794 0.000003968 22 6 0.000000682 -0.000002694 -0.000001909 23 6 -0.000000227 0.000001019 0.000000539 24 6 0.000000197 -0.000000325 -0.000001550 25 6 -0.000000314 0.000000216 0.000005516 26 6 0.000000428 -0.000001086 -0.000002005 27 6 -0.000000173 0.000001373 -0.000001154 28 6 0.000000150 -0.000000358 -0.000001951 29 6 -0.000000277 0.000002111 -0.000000859 30 6 -0.000000140 0.000001266 -0.000001381 31 6 -0.000000494 0.000002137 -0.000001146 32 1 0.000000429 -0.000001431 -0.000001919 33 1 0.000000187 -0.000001402 0.000001600 34 1 0.000000442 -0.000002595 0.000001054 35 1 -0.000000266 0.000002013 -0.000002390 36 1 -0.000000153 0.000001487 -0.000002705 37 1 0.000000105 0.000000660 -0.000004029 38 1 -0.000000454 0.000001557 0.000001885 39 1 -0.000000638 0.000002907 0.000000833 40 1 0.000000329 -0.000001609 0.000000073 41 1 -0.000000771 0.000003469 0.000000991 42 1 0.000000435 -0.000003154 0.000003457 43 1 0.000000900 -0.000003755 -0.000002078 44 1 -0.000000592 0.000001012 0.000006220 45 1 0.000000626 -0.000002411 -0.000002403 46 1 -0.000000359 0.000001969 -0.000000745 47 1 0.000000320 -0.000001018 -0.000002188 48 1 -0.000000667 0.000003370 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001710 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 0.000000050 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 3.18D-12 DEPred=-3.15D-12 R=-1.01D+00 Trust test=-1.01D+00 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-5.11582425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 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 2.04076 -0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 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 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09781 A4 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94882 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 -0.00000 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0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.613787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550553 2.613073 2 9 0 -3.555510 -0.924475 1.740379 3 9 0 -6.938734 -0.986805 -1.491333 4 8 0 -0.783488 0.306934 -1.221751 5 7 0 -2.203950 2.004674 0.784540 6 7 0 1.569244 -1.036881 0.238655 7 7 0 -1.994809 2.742634 -0.325249 8 7 0 -3.829914 3.466284 0.764800 9 7 0 8.696939 0.780165 -1.731236 10 6 0 -1.506686 -0.179439 -0.116632 11 6 0 -0.867546 -1.537781 0.291045 12 6 0 -1.387875 0.834107 1.047011 13 6 0 -2.976270 -0.397503 -0.489794 14 6 0 -0.783494 -2.491109 -0.903660 15 6 0 0.498766 -1.349426 0.899635 16 6 0 -3.934639 -0.764442 0.453134 17 6 0 -3.420282 -0.237493 -1.803051 18 6 0 2.669162 -0.932598 1.066612 19 6 0 -5.270055 -0.968576 0.152859 20 6 0 -4.752033 -0.433304 -2.158136 21 6 0 -3.306791 2.438582 1.412956 22 6 0 2.416286 -1.173644 2.389639 23 6 0 -5.651808 -0.795577 -1.168964 24 6 0 3.973955 -0.574154 0.479413 25 6 0 -2.993653 3.608034 -0.292571 26 6 0 5.158138 -0.666456 1.223071 27 6 0 4.034348 -0.131976 -0.848458 28 6 0 6.375408 -0.316984 0.660518 29 6 0 5.247170 0.218506 -1.422391 30 6 0 6.421059 0.127671 -0.666447 31 6 0 7.681729 0.489087 -1.256164 32 1 0 -1.519433 -1.969342 1.057743 33 1 0 -0.343567 1.144365 1.131940 34 1 0 -1.718985 0.407383 1.993641 35 1 0 -0.125214 -2.073265 -1.666049 36 1 0 -1.773568 -2.651020 -1.336561 37 1 0 -0.383519 -3.455329 -0.583035 38 1 0 -1.026609 1.241771 -1.341658 39 1 0 -2.695069 0.039455 -2.559118 40 1 0 -5.980300 -1.249141 0.920343 41 1 0 -5.093595 -0.310107 -3.178669 42 1 0 -3.674857 1.985527 2.323027 43 1 0 3.095593 -1.143305 3.228600 44 1 0 -3.115202 4.364806 -1.054158 45 1 0 5.135400 -1.025016 2.246333 46 1 0 3.117495 -0.064729 -1.421972 47 1 0 7.289610 -0.391613 1.238389 48 1 0 5.290838 0.562876 -2.449522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445131 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531230 4.239657 6.295513 0.000000 5 N 4.975521 3.364559 6.045388 2.987513 0.000000 6 N 2.561245 5.341434 8.682226 3.077981 4.877093 7 N 5.885802 4.488908 6.301654 2.864201 1.349057 8 N 7.045064 4.506198 5.880892 4.817529 2.186425 9 N 9.345234 12.848363 15.737026 9.505894 11.254241 10 C 3.802585 2.863783 5.661164 1.407431 2.463460 11 C 2.834447 3.114782 6.351359 2.387172 3.818180 12 C 3.569812 2.876110 6.369532 2.406341 1.450895 13 C 4.990133 2.363660 4.129343 2.416668 2.826811 14 C 3.953225 4.138764 6.363589 2.816065 5.007972 15 C 1.744557 4.162282 7.820781 2.981271 4.309049 16 C 5.225261 1.351425 3.585384 3.725968 3.282243 17 C 6.219613 3.611942 3.610837 2.754449 3.633511 18 C 2.535012 6.261036 9.942720 4.323637 5.696872 19 C 6.536647 2.337056 2.342687 4.862691 4.317434 20 C 7.373750 4.107473 2.352159 4.144167 4.593017 21 C 5.820249 3.388099 5.775740 4.225241 1.341433 22 C 1.715280 6.012153 10.129820 5.047059 5.833064 23 C 7.480529 3.588225 1.340398 4.991879 4.852351 24 C 3.981053 7.642356 11.096886 5.128697 6.701490 25 C 7.009139 4.999221 6.173592 4.079886 2.086759 26 C 4.698480 8.732803 12.401811 6.498273 7.843952 27 C 4.972885 8.058293 11.025087 4.852168 6.793255 28 C 6.073748 10.007911 13.503536 7.428459 8.888805 29 C 6.290308 9.423200 12.245561 6.034643 7.973715 30 C 6.755954 10.316577 13.431550 7.228139 8.945350 31 C 8.189649 11.715501 14.696648 8.467246 10.207258 32 H 2.789398 2.388168 6.068936 3.304412 4.041782 33 H 3.266435 3.868705 7.410781 2.536668 2.078904 34 H 3.217489 2.282721 6.429197 3.350222 2.061178 35 H 4.400457 4.968944 6.901810 2.509198 5.191928 36 H 4.818613 3.952700 5.428858 3.121366 5.134178 37 H 3.891805 4.676003 7.063247 3.836998 5.915730 38 H 5.159602 4.537281 6.319982 0.973348 2.547326 39 H 6.418938 4.489454 4.494671 2.348241 3.909390 40 H 6.954114 2.580208 2.608370 5.832392 4.986640 41 H 8.326051 5.190394 2.590282 4.773604 5.423586 42 H 5.677802 2.970157 5.834123 4.872693 2.128586 43 H 2.451423 6.819081 11.090085 6.079152 6.630864 44 H 7.964990 5.998317 6.591680 4.683087 3.127525 45 H 4.424147 8.706205 12.639474 6.988199 8.073531 46 H 4.904782 7.434287 10.098651 3.923759 6.121184 47 H 6.774656 10.869801 14.500048 8.468481 9.801829 48 H 7.116450 9.900776 12.364549 6.202449 8.289137 6 7 8 9 10 6 N 0.000000 7 N 5.225437 0.000000 8 N 7.050264 2.253771 0.000000 9 N 7.614865 10.960911 13.052489 0.000000 10 C 3.212909 2.969898 4.411984 10.375055 0.000000 11 C 2.488290 4.469060 5.834444 10.046983 1.555569 12 C 3.591460 2.427744 3.601604 10.460643 1.547727 13 C 4.647703 3.294055 4.151092 11.797962 1.531822 14 C 2.992497 5.403139 6.896011 10.063037 2.546810 15 C 1.296341 4.946029 6.476628 8.869424 2.534464 16 C 5.514794 4.082695 4.243483 12.911780 2.561605 17 C 5.450041 3.618981 4.525441 12.160091 2.551318 18 C 1.380655 6.098954 7.853613 6.862624 4.405114 19 C 6.840178 4.972816 4.702815 14.201579 3.854648 20 C 6.787301 4.587847 4.959904 13.510352 3.842455 21 C 6.101929 2.198886 1.322852 12.519019 3.526195 22 C 2.315797 6.493506 7.948840 7.761803 4.760205 23 C 7.360925 5.157948 5.022171 14.445957 4.320771 24 C 2.460633 6.875661 8.792437 5.387739 5.527070 25 C 6.532799 1.321996 1.355528 12.113486 4.072711 26 C 3.739846 8.073651 9.903263 4.831538 6.815561 27 C 2.842079 6.699841 8.797539 4.832293 5.589355 28 C 4.878057 8.966244 10.884512 3.509093 7.921508 29 C 4.226371 7.747335 9.885612 3.508811 6.890424 30 C 5.071046 8.819370 10.875534 2.595988 7.952720 31 C 6.474993 9.979001 12.060925 1.158047 9.282911 32 H 3.328711 4.933696 5.913558 10.941319 2.140811 33 H 3.035562 2.721114 4.204844 9.490057 2.159685 34 H 3.997289 3.302533 3.914454 11.068204 2.200609 35 H 2.751941 5.337229 7.093690 9.272362 2.809936 36 H 4.032510 5.492103 6.787170 11.025439 2.769145 37 H 3.215175 6.409169 7.848759 10.085262 3.494352 38 H 3.798434 2.055015 4.152606 9.742291 1.936750 39 H 5.212523 3.575990 4.907082 11.446042 2.725051 40 H 7.583229 5.776669 5.184939 15.052253 4.715167 41 H 7.523279 5.202278 5.604370 13.909083 4.717951 42 H 6.401574 3.226319 2.155170 13.074834 3.916628 43 H 3.358696 7.324108 8.676478 7.724946 5.770667 44 H 7.265922 2.101911 2.150991 12.362636 4.910849 45 H 4.092478 8.464520 10.136250 5.635982 7.100416 46 H 2.469787 5.934622 8.094227 5.651521 4.806258 47 H 5.842810 9.923151 11.779282 3.488884 8.902580 48 H 4.861665 7.895856 10.097017 3.487789 7.224939 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521242 2.530144 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507537 2.889455 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840832 4.494068 17 C 3.548584 3.660855 1.395490 3.583342 4.888746 18 C 3.670975 4.425063 5.880445 4.269867 2.216359 19 C 4.441304 4.372699 2.449607 4.854233 5.829410 20 C 4.723092 4.816312 2.436797 4.643014 6.144927 21 C 4.797923 2.527943 3.431192 6.002965 5.393956 22 C 3.914109 4.506147 6.162239 4.777042 2.434727 23 C 5.056843 5.074204 2.788950 5.161947 6.512711 24 C 4.940060 5.572664 7.019701 5.312337 3.585327 25 C 5.598246 3.473856 4.010427 6.515964 6.180190 26 C 6.159281 6.718108 8.317141 6.569272 4.720255 27 C 5.225258 5.824657 7.024807 5.364714 4.127754 28 C 7.354403 7.857669 9.422504 7.643517 5.971435 29 C 6.588639 7.106387 8.299047 6.631742 5.513398 30 C 7.537525 8.025861 9.413650 7.669410 6.301427 31 C 8.921443 9.363833 10.722234 8.981415 7.721564 32 H 1.095001 2.806554 2.643467 2.158924 2.117173 33 H 2.859295 1.092727 3.455214 4.189735 2.642439 34 H 2.721662 1.089878 2.897594 4.203659 3.033421 35 H 2.160560 4.172268 3.510026 1.090488 2.737888 36 H 2.170087 4.239845 2.691068 1.092347 3.443577 37 H 2.162242 4.697344 4.010156 1.092017 2.722419 38 H 3.227527 2.449989 2.685903 3.766343 3.750262 39 H 3.735096 3.917192 2.133567 3.577487 4.908415 40 H 5.159417 5.044436 3.426072 5.645908 6.479875 41 H 5.604070 5.735674 3.423559 5.339421 6.999089 42 H 4.942028 2.860816 3.752175 6.229909 5.528750 43 H 4.948870 5.363858 7.158924 5.825759 3.494292 44 H 6.457713 4.456950 4.797645 7.243140 7.037791 45 H 6.334148 6.888238 8.583667 6.863322 4.839133 46 H 4.580924 5.215567 6.173627 4.623168 3.728008 47 H 8.291584 8.765716 10.410329 8.612274 6.866420 48 H 7.060394 7.543509 8.550319 6.972376 6.151236 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767530 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402178 4.185326 6.869994 4.129283 4.805117 22 C 6.652199 7.247106 1.368375 8.007814 8.521453 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910927 7.745819 1.475049 9.258182 9.116982 25 C 4.534322 4.153509 7.384591 5.130865 4.785880 26 C 9.125843 9.106629 2.508049 10.487318 10.473701 27 C 8.099316 7.516242 2.484396 9.395449 8.888563 28 C 10.321836 10.101041 3.778909 11.674721 11.479472 29 C 9.422813 8.687782 3.763815 10.700589 10.047399 30 C 10.454177 9.913486 4.266661 11.770946 11.286178 31 C 11.808177 11.139193 5.704586 13.109494 12.500511 32 H 2.765964 3.846643 4.315003 3.985914 4.811548 33 H 4.123121 4.471004 3.659861 5.449166 5.722606 34 H 2.942016 4.210123 4.680894 4.229875 5.209931 35 H 4.551448 3.774427 4.071498 5.567599 4.933465 36 H 3.381186 2.958782 5.335360 4.156250 3.803222 37 H 4.574382 4.589644 4.290032 5.532062 5.540532 38 H 3.962677 2.851451 4.917964 5.012589 4.165489 39 H 3.355063 1.083638 6.547196 3.873177 2.148346 40 H 2.153589 3.872209 8.656489 1.082680 3.413395 41 H 3.839218 2.167389 8.869628 3.400558 1.083203 42 H 3.335613 4.693735 7.095111 3.997626 5.204986 43 H 7.567755 8.282188 2.213693 8.914864 9.544960 44 H 5.408567 4.672801 8.125209 5.877520 5.188434 45 H 9.249274 9.498283 2.735436 10.614109 10.840239 46 H 7.330636 6.551151 2.673434 8.581843 7.912474 47 H 11.257860 11.134446 4.655181 12.619686 12.511566 48 H 9.761999 8.771666 4.633878 10.984089 10.096363 21 22 23 24 25 21 C 0.000000 22 C 6.837814 0.000000 23 C 4.756595 8.826140 0.000000 24 C 7.934566 2.536668 9.768392 0.000000 25 C 2.091530 7.702346 5.217820 8.162978 0.000000 26 C 9.018444 3.022560 11.072192 1.401369 9.328458 27 C 8.100252 3.766759 9.714151 1.400860 7.980569 28 C 10.094765 4.404358 12.174974 2.421965 10.202620 29 C 9.281066 4.948086 10.948987 2.422033 8.982013 30 C 10.212506 5.203007 12.118541 2.791750 10.044377 31 C 11.474855 6.616755 13.395565 4.229692 11.163338 32 H 4.769760 4.230481 4.838643 5.697221 5.924845 33 H 3.245714 3.817298 6.102046 4.692558 3.888682 34 H 2.642743 4.444877 5.188090 5.972091 4.134696 35 H 6.321350 4.870025 5.694105 4.863489 6.510879 36 H 5.984535 5.798455 4.302500 6.375355 6.461755 37 H 6.875150 4.677798 5.930638 5.330811 7.535799 38 H 3.770873 5.622307 5.056984 5.623124 3.251007 39 H 4.680532 7.217185 3.372257 7.354254 4.238059 40 H 4.581443 8.524506 2.163060 9.986853 5.829526 41 H 5.641895 9.388827 2.141541 9.781194 5.300108 42 H 1.081185 6.861984 4.882303 8.273766 3.152447 43 H 7.557579 1.079923 9.796761 2.941681 8.488391 44 H 3.135873 8.551697 5.751270 8.775039 1.080506 45 H 9.163057 2.726940 11.317277 2.161998 9.694982 46 H 7.454853 4.031100 8.803342 2.146696 7.218785 47 H 10.969239 5.068159 13.169619 3.406308 11.139413 48 H 9.610215 5.890334 11.100754 3.406711 9.086155 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455182 1.437942 32 H 6.805498 6.152561 8.075679 7.531578 8.391765 33 H 5.792766 4.971636 6.892199 6.215961 7.073049 34 H 7.002980 6.439664 8.235358 7.760945 8.568233 35 H 6.183844 4.662512 7.124291 5.845861 6.978324 36 H 7.651062 6.349466 8.708723 7.585005 8.678829 37 H 6.461409 5.534680 7.555047 6.775415 7.690717 38 H 6.962058 5.267230 7.824850 6.357192 7.560746 39 H 8.745062 6.945560 9.631545 8.025171 9.310949 40 H 11.157776 10.230831 12.393545 11.562806 12.578045 41 H 11.162452 9.422365 12.094521 10.502160 11.793650 42 H 9.287880 8.600813 10.443817 9.836315 10.691871 43 H 2.916098 4.304237 4.246768 5.302408 5.276883 44 H 9.947236 8.448634 10.720585 9.341127 10.442409 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398679 3.329165 0.000000 34 H 9.946925 2.562137 1.782539 0.000000 35 H 8.226907 3.061649 4.269610 4.699686 0.000000 36 H 9.963401 2.502392 4.747984 4.521842 1.777480 37 H 9.003319 2.488094 4.909168 4.831487 1.774752 38 H 8.741223 4.038719 2.568019 3.507108 3.450683 39 H 10.467940 4.301054 4.513790 4.670730 3.444606 40 H 13.943086 4.520719 6.127513 4.696259 6.453731 41 H 12.943865 5.785748 6.577204 6.217360 5.484666 42 H 12.000915 4.678437 3.636445 2.534653 6.707197 43 H 6.618947 5.166568 4.632196 5.206719 5.932623 44 H 11.473260 6.864986 4.778307 5.186491 7.124830 45 H 4.587351 6.825782 5.997263 7.007011 6.639248 46 H 4.600699 5.592642 4.468034 5.939767 3.822166 47 H 2.674357 8.951040 7.786909 9.075439 8.139001 48 H 2.673182 8.068013 6.701606 8.300813 6.074264 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963811 4.801232 0.000000 39 H 3.095555 4.632675 2.389881 0.000000 40 H 4.975488 6.200917 5.988351 4.955792 0.000000 41 H 4.460473 6.230133 4.724755 2.501793 4.297665 42 H 6.205244 6.991496 4.582173 5.346262 4.212561 43 H 6.842707 5.654931 6.600636 8.272144 9.365421 44 H 7.148534 8.296901 3.768053 4.598921 6.604835 45 H 7.950777 6.661097 7.482135 9.248875 11.196753 46 H 5.533415 4.945411 4.345916 5.923668 9.468851 47 H 9.688988 8.460547 8.859125 10.691150 13.301392 48 H 7.840513 7.199173 6.449682 8.003792 11.902855 41 42 43 44 45 41 H 0.000000 42 H 6.127921 0.000000 43 H 10.431209 7.513231 0.000000 44 H 5.502944 4.168880 9.341053 0.000000 45 H 11.600607 9.310739 2.267080 10.393067 0.000000 46 H 8.400487 8.022755 4.774058 7.655231 4.295411 47 H 13.147655 11.271503 4.702740 11.667879 2.461254 48 H 10.446541 10.255967 6.322281 9.330767 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617385 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6597893058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2421 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3358 2814. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000895 -0.000002913 -0.000001758 2 9 0.000000567 -0.000002446 -0.000000165 3 9 -0.000000235 0.000001335 0.000000650 4 8 -0.000000251 0.000001480 0.000000832 5 7 0.000000317 -0.000001209 0.000003153 6 7 0.000000013 0.000000032 -0.000001709 7 7 -0.000000115 0.000000687 0.000004469 8 7 0.000000265 -0.000000783 0.000005831 9 7 -0.000000441 0.000002862 -0.000001117 10 6 -0.000000323 0.000000134 0.000000130 11 6 0.000000181 -0.000000460 -0.000001562 12 6 0.000000140 -0.000001579 0.000001480 13 6 0.000000015 0.000000374 0.000000669 14 6 -0.000000008 0.000001139 -0.000002679 15 6 0.000000368 -0.000001434 -0.000001838 16 6 0.000000092 -0.000000779 -0.000000066 17 6 -0.000000430 0.000001859 0.000000641 18 6 0.000000488 -0.000001112 -0.000001647 19 6 0.000000251 -0.000000631 0.000000377 20 6 -0.000000436 0.000002327 0.000000765 21 6 -0.000000367 -0.000002338 0.000003624 22 6 0.000000547 -0.000002994 -0.000002043 23 6 -0.000000397 0.000000884 0.000000502 24 6 0.000000070 -0.000000228 -0.000001640 25 6 -0.000000654 -0.000000494 0.000004433 26 6 0.000000225 -0.000001218 -0.000001916 27 6 -0.000000197 0.000001225 -0.000000900 28 6 0.000000375 -0.000000268 -0.000001896 29 6 -0.000000446 0.000002137 -0.000001119 30 6 -0.000000258 0.000001279 -0.000001198 31 6 -0.000000285 0.000001951 -0.000001227 32 1 0.000000350 -0.000001395 -0.000001922 33 1 0.000000227 -0.000001495 0.000001518 34 1 0.000000537 -0.000002545 0.000001040 35 1 -0.000000255 0.000001983 -0.000002431 36 1 -0.000000098 0.000001461 -0.000002674 37 1 0.000000137 0.000000657 -0.000004007 38 1 -0.000000408 0.000001489 0.000001837 39 1 -0.000000698 0.000002910 0.000000782 40 1 0.000000273 -0.000001584 0.000000017 41 1 -0.000000769 0.000003495 0.000000992 42 1 0.000000518 -0.000003158 0.000003467 43 1 0.000000823 -0.000003742 -0.000002020 44 1 -0.000000568 0.000001084 0.000006246 45 1 0.000000650 -0.000002307 -0.000002473 46 1 -0.000000376 0.000001923 -0.000000757 47 1 0.000000325 -0.000000941 -0.000002198 48 1 -0.000000631 0.000003349 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 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 0.000000453 RMS 0.000000089 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= 4.55D-11 DEPred=-1.61D-11 R=-2.82D+00 Trust test=-2.82D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.76797105D-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: 0.25566 0.74434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09781 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94882 -0.00000 -0.00000 0.00000 -0.00000 1.94881 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 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 -0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 -0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10964 -0.00000 -0.00000 -0.00000 -0.00000 2.10963 A59 2.25226 0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 -0.00000 -0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 0.00000 0.00000 -0.00000 0.00000 2.11791 A64 2.08540 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A65 2.07988 0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 0.00000 -0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 -0.00000 -0.00000 0.00000 -0.00000 2.07696 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 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0.00000 -0.00001 -0.00000 -0.82132 D7 1.30076 -0.00000 0.00000 -0.00000 -0.00000 1.30076 D8 3.02897 -0.00000 -0.00001 -0.00000 -0.00001 3.02896 D9 0.01402 -0.00000 -0.00000 0.00000 -0.00000 0.01402 D10 -1.01987 -0.00000 -0.00001 0.00000 -0.00001 -1.01987 D11 1.05749 -0.00000 -0.00001 0.00000 -0.00001 1.05748 D12 3.12684 -0.00000 -0.00001 0.00000 -0.00001 3.12683 D13 1.96650 -0.00000 -0.00002 0.00000 -0.00002 1.96648 D14 -2.23933 -0.00000 -0.00002 -0.00000 -0.00002 -2.23935 D15 -0.16998 -0.00000 -0.00002 -0.00000 -0.00002 -0.17000 D16 -0.01983 -0.00000 -0.00000 -0.00000 -0.00000 -0.01983 D17 3.12894 0.00000 0.00000 0.00000 0.00000 3.12895 D18 -3.01908 -0.00000 0.00001 0.00000 0.00001 -3.01907 D19 0.12970 0.00000 0.00001 0.00000 0.00002 0.12971 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14033 -0.00000 -0.00001 0.00000 -0.00000 3.14033 D22 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 D23 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13231 -0.00000 -0.00000 -0.00000 -0.00000 3.13231 D26 0.01600 0.00000 0.00000 0.00000 0.00001 0.01601 D27 -3.13318 0.00000 0.00000 -0.00000 0.00000 -3.13318 D28 -0.00731 -0.00000 -0.00001 -0.00000 -0.00001 -0.00732 D29 3.13960 0.00000 0.00000 -0.00000 0.00000 3.13960 D30 -0.92888 -0.00000 0.00000 -0.00000 -0.00000 -0.92888 D31 1.22447 -0.00000 0.00000 -0.00000 -0.00000 1.22447 D32 -3.00921 -0.00000 0.00000 -0.00000 -0.00000 -3.00921 D33 -2.99496 0.00000 0.00000 -0.00000 0.00000 -2.99496 D34 -0.84161 -0.00000 0.00000 -0.00000 0.00000 -0.84161 D35 1.20789 -0.00000 0.00000 -0.00000 0.00000 1.20789 D36 1.16506 0.00000 0.00000 -0.00000 0.00000 1.16506 D37 -2.96478 0.00000 0.00000 -0.00000 -0.00000 -2.96478 D38 -0.91527 0.00000 0.00000 -0.00000 -0.00000 -0.91527 D39 1.29053 0.00000 -0.00000 0.00000 0.00000 1.29053 D40 -0.78990 0.00000 0.00000 0.00000 0.00000 -0.78989 D41 -2.90117 0.00000 0.00000 0.00000 0.00000 -2.90117 D42 -2.94490 -0.00000 -0.00000 0.00000 0.00000 -2.94490 D43 1.25786 -0.00000 -0.00000 0.00000 0.00000 1.25786 D44 -0.85342 -0.00000 -0.00000 0.00000 0.00000 -0.85341 D45 -0.83210 0.00000 -0.00000 0.00000 0.00000 -0.83210 D46 -2.91253 0.00000 0.00000 0.00000 0.00000 -2.91252 D47 1.25938 0.00000 0.00000 0.00000 0.00000 1.25939 D48 -3.04268 0.00000 -0.00000 0.00000 -0.00000 -3.04268 D49 0.10016 -0.00000 -0.00001 0.00000 -0.00000 0.10016 D50 1.18219 -0.00000 -0.00000 0.00000 -0.00000 1.18219 D51 -1.95817 -0.00000 -0.00001 0.00001 -0.00000 -1.95817 D52 -0.93663 0.00000 -0.00000 0.00000 -0.00000 -0.93663 D53 2.20621 0.00000 -0.00001 0.00000 -0.00000 2.20620 D54 1.10610 -0.00000 -0.00000 -0.00000 -0.00000 1.10610 D55 -0.99505 -0.00000 -0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08736 -0.00000 -0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 0.00000 -0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 0.00000 -0.00000 -0.00000 -0.00000 3.11899 D59 1.02667 0.00000 -0.00000 -0.00000 -0.00000 1.02667 D60 -3.12888 -0.00000 -0.00000 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0.00000 -0.00000 -0.00401 D79 0.00300 -0.00000 -0.00000 0.00000 -0.00000 0.00300 D80 -3.13697 0.00000 0.00000 -0.00000 0.00000 -3.13697 D81 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D82 -3.13967 -0.00000 -0.00000 0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 0.00000 0.00000 -0.00000 0.00000 -0.00701 D85 0.00517 -0.00000 -0.00000 0.00000 -0.00000 0.00516 D86 -3.12663 0.00000 -0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D88 0.00710 -0.00000 -0.00000 0.00000 -0.00000 0.00710 D89 -2.95706 -0.00000 -0.00003 0.00000 -0.00003 -2.95709 D90 0.18460 -0.00000 -0.00003 0.00000 -0.00003 0.18457 D91 0.19269 -0.00000 -0.00003 0.00000 -0.00003 0.19266 D92 -2.94883 -0.00000 -0.00003 -0.00000 -0.00003 -2.94887 D93 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 D94 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 -0.00000 -0.00000 0.02108 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12058 -0.00000 -0.00000 0.00000 -0.00000 -3.12058 D105 3.13519 -0.00000 -0.00000 0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 -0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 -0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 -0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 -0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 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 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.416254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550558 2.613071 2 9 0 -3.555509 -0.924479 1.740377 3 9 0 -6.938733 -0.986787 -1.491334 4 8 0 -0.783484 0.306937 -1.221746 5 7 0 -2.203945 2.004671 0.784551 6 7 0 1.569243 -1.036885 0.238654 7 7 0 -1.994800 2.742638 -0.325233 8 7 0 -3.829922 3.466267 0.764800 9 7 0 8.696936 0.780168 -1.731239 10 6 0 -1.506684 -0.179438 -0.116630 11 6 0 -0.867546 -1.537784 0.291042 12 6 0 -1.387871 0.834102 1.047018 13 6 0 -2.976268 -0.397498 -0.489793 14 6 0 -0.783495 -2.491107 -0.903667 15 6 0 0.498766 -1.349431 0.899632 16 6 0 -3.934638 -0.764440 0.453133 17 6 0 -3.420279 -0.237482 -1.803049 18 6 0 2.669162 -0.932602 1.066611 19 6 0 -5.270054 -0.968570 0.152857 20 6 0 -4.752031 -0.433288 -2.158136 21 6 0 -3.306798 2.438565 1.412956 22 6 0 2.416285 -1.173650 2.389638 23 6 0 -5.651807 -0.795564 -1.168965 24 6 0 3.973954 -0.574156 0.479412 25 6 0 -2.993653 3.608027 -0.292563 26 6 0 5.158133 -0.666421 1.223081 27 6 0 4.034351 -0.132013 -0.848470 28 6 0 6.375403 -0.316949 0.660527 29 6 0 5.247172 0.218469 -1.422405 30 6 0 6.421057 0.127670 -0.666450 31 6 0 7.681726 0.489088 -1.256168 32 1 0 -1.519435 -1.969345 1.057739 33 1 0 -0.343562 1.144360 1.131944 34 1 0 -1.718978 0.407376 1.993647 35 1 0 -0.125216 -2.073261 -1.666055 36 1 0 -1.773569 -2.651017 -1.336567 37 1 0 -0.383519 -3.455328 -0.583045 38 1 0 -1.026603 1.241776 -1.341650 39 1 0 -2.695067 0.039469 -2.559116 40 1 0 -5.980301 -1.249137 0.920339 41 1 0 -5.093593 -0.310085 -3.178667 42 1 0 -3.674868 1.985503 2.323022 43 1 0 3.095591 -1.143314 3.228600 44 1 0 -3.115200 4.364802 -1.054147 45 1 0 5.135393 -1.024950 2.246353 46 1 0 3.117500 -0.064794 -1.421993 47 1 0 7.289602 -0.391548 1.238407 48 1 0 5.290843 0.562811 -2.449545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531226 4.239655 6.295513 0.000000 5 N 4.975514 3.364557 6.045386 2.987513 0.000000 6 N 2.561245 5.341431 8.682225 3.077978 4.877091 7 N 5.885795 4.488909 6.301656 2.864203 1.349057 8 N 7.045059 4.506185 5.880862 4.817522 2.186425 9 N 9.345235 12.848360 15.737021 9.505888 11.254236 10 C 3.802583 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114780 6.351360 2.387172 3.818180 12 C 3.569806 2.876110 6.369532 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826809 14 C 3.953228 4.138762 6.363591 2.816066 5.007971 15 C 1.744557 4.162280 7.820781 2.981269 4.309047 16 C 5.225260 1.351425 3.585384 3.725968 3.282242 17 C 6.219612 3.611942 3.610837 2.754450 3.633510 18 C 2.535012 6.261034 9.942719 4.323632 5.696867 19 C 6.536646 2.337056 2.342687 4.862691 4.317433 20 C 7.373749 4.107473 2.352159 4.144168 4.593015 21 C 5.820245 3.388086 5.775715 4.225234 1.341433 22 C 1.715280 6.012150 10.129818 5.047054 5.833057 23 C 7.480529 3.588225 1.340398 4.991880 4.852349 24 C 3.981054 7.642354 11.096884 5.128692 6.701485 25 C 7.009133 4.999214 6.173575 4.079880 2.086759 26 C 4.698480 8.732797 12.401808 6.498263 7.843930 27 C 4.972886 8.058294 11.025084 4.852170 6.793270 28 C 6.073749 10.007905 13.503533 7.428448 8.888786 29 C 6.290309 9.423201 12.245557 6.034642 7.973727 30 C 6.755954 10.316574 13.431546 7.228133 8.945345 31 C 8.189650 11.715498 14.696643 8.467240 10.207253 32 H 2.789400 2.388166 6.068936 3.304411 4.041781 33 H 3.266430 3.868706 7.410780 2.536664 2.078904 34 H 3.217480 2.282724 6.429201 3.350222 2.061178 35 H 4.400460 4.968942 6.901809 2.509197 5.191927 36 H 4.818615 3.952699 5.428861 3.121369 5.134179 37 H 3.891808 4.676003 7.063251 3.836998 5.915730 38 H 5.159597 4.537280 6.319982 0.973348 2.547327 39 H 6.418938 4.489454 4.494670 2.348243 3.909390 40 H 6.954114 2.580209 2.608369 5.832392 4.986639 41 H 8.326051 5.190393 2.590282 4.773605 5.423584 42 H 5.677798 2.970137 5.834093 4.872686 2.128585 43 H 2.451421 6.819078 11.090083 6.079147 6.630857 44 H 7.964984 5.998310 6.591664 4.683082 3.127525 45 H 4.424148 8.706197 12.639473 6.988186 8.073497 46 H 4.904783 7.434292 10.098649 3.923769 6.121217 47 H 6.774657 10.869793 14.500045 8.468468 9.801800 48 H 7.116451 9.900779 12.364544 6.202452 8.289161 6 7 8 9 10 6 N 0.000000 7 N 5.225434 0.000000 8 N 7.050262 2.253771 0.000000 9 N 7.614865 10.960902 13.052491 0.000000 10 C 3.212907 2.969899 4.411975 10.375051 0.000000 11 C 2.488290 4.469061 5.834436 10.046982 1.555569 12 C 3.591458 2.427744 3.601604 10.460638 1.547727 13 C 4.647701 3.294057 4.151074 11.797957 1.531821 14 C 2.992496 5.403141 6.896000 10.063036 2.546810 15 C 1.296341 4.946028 6.476625 8.869424 2.534463 16 C 5.514793 4.082697 4.243464 12.911776 2.561604 17 C 5.450040 3.618984 4.525419 12.160085 2.551318 18 C 1.380655 6.098947 7.853612 6.862624 4.405111 19 C 6.840177 4.972819 4.702791 14.201575 3.854647 20 C 6.787300 4.587849 4.959876 13.510346 3.842455 21 C 6.101927 2.198886 1.322852 12.519021 3.526186 22 C 2.315797 6.493497 7.948838 7.761805 4.760202 23 C 7.360924 5.157951 5.022143 14.445952 4.320771 24 C 2.460633 6.875653 8.792437 5.387739 5.527067 25 C 6.532796 1.321996 1.355529 12.113482 4.072705 26 C 3.739849 8.073624 9.903245 4.831537 6.815554 27 C 2.842075 6.699855 8.797559 4.832293 5.589357 28 C 4.878058 8.966219 10.884496 3.509092 7.921501 29 C 4.226368 7.747346 9.885631 3.508811 6.890425 30 C 5.071045 8.819361 10.875535 2.595989 7.952716 31 C 6.474993 9.978992 12.060926 1.158047 9.282907 32 H 3.328711 4.933697 5.913548 10.941319 2.140811 33 H 3.035560 2.721110 4.204848 9.490051 2.159684 34 H 3.997285 3.302533 3.914455 11.068198 2.200611 35 H 2.751941 5.337230 7.093678 9.272360 2.809935 36 H 4.032510 5.492108 6.787157 11.025438 2.769147 37 H 3.215173 6.409171 7.848749 10.085259 3.494352 38 H 3.798431 2.055017 4.152601 9.742283 1.936750 39 H 5.212522 3.575994 4.907063 11.446036 2.725052 40 H 7.583229 5.776671 5.184916 15.052250 4.715167 41 H 7.523278 5.202281 5.604341 13.909076 4.717950 42 H 6.401572 3.226319 2.155171 13.074839 3.916618 43 H 3.358696 7.324099 8.676478 7.724950 5.770664 44 H 7.265918 2.101911 2.150991 12.362630 4.910843 45 H 4.092484 8.464480 10.136217 5.635981 7.100406 46 H 2.469779 5.934658 8.094265 5.651522 4.806267 47 H 5.842813 9.923115 11.779255 3.488884 8.902571 48 H 4.861661 7.895881 10.097051 3.487790 7.224944 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521242 2.530145 0.000000 14 C 1.530758 3.902237 3.059860 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840832 4.494068 17 C 3.548584 3.660855 1.395490 3.583343 4.888746 18 C 3.670975 4.425058 5.880443 4.269867 2.216359 19 C 4.441304 4.372699 2.449608 4.854233 5.829409 20 C 4.723093 4.816312 2.436798 4.643015 6.144927 21 C 4.797915 2.527943 3.431174 6.002955 5.393953 22 C 3.914108 4.506140 6.162237 4.777043 2.434727 23 C 5.056843 5.074204 2.788950 5.161949 6.512711 24 C 4.940059 5.572660 7.019698 5.312337 3.585327 25 C 5.598240 3.473855 4.010416 6.515956 6.180187 26 C 6.159284 6.718090 8.317135 6.569283 4.720257 27 C 5.225254 5.824667 7.024807 5.364700 4.127752 28 C 7.354405 7.857653 9.422498 7.643525 5.971437 29 C 6.588635 7.106395 8.299045 6.631729 5.513396 30 C 7.537524 8.025856 9.413646 7.669409 6.301427 31 C 8.921442 9.363829 10.722229 8.981413 7.721564 32 H 1.095001 2.806554 2.643467 2.158924 2.117173 33 H 2.859295 1.092727 3.455213 4.189734 2.642438 34 H 2.721662 1.089878 2.897598 4.203660 3.033418 35 H 2.160560 4.172268 3.510024 1.090488 2.737889 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722418 38 H 3.227528 2.449989 2.685902 3.766344 3.750260 39 H 3.735098 3.917193 2.133568 3.577490 4.908416 40 H 5.159417 5.044437 3.426072 5.645908 6.479875 41 H 5.604070 5.735674 3.423559 5.339423 6.999089 42 H 4.942018 2.860816 3.752155 6.229895 5.528747 43 H 4.948869 5.363852 7.158921 5.825760 3.494292 44 H 6.457709 4.456950 4.797635 7.243133 7.037788 45 H 6.334155 6.888211 8.583661 6.863342 4.839138 46 H 4.580915 5.215592 6.173630 4.623140 3.728004 47 H 8.291587 8.765693 10.410321 8.612288 6.866423 48 H 7.060388 7.543525 8.550319 6.972355 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767528 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402159 4.185307 6.869994 4.129261 4.805094 22 C 6.652197 7.247104 1.368375 8.007812 8.521451 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910925 7.745816 1.475049 9.258180 9.116980 25 C 4.534312 4.153494 7.384588 5.130852 4.785863 26 C 9.125838 9.106625 2.508050 10.487315 10.473697 27 C 8.099316 7.516240 2.484395 9.395448 8.888560 28 C 10.321831 10.101035 3.778909 11.674717 11.479468 29 C 9.422812 8.687779 3.763815 10.700587 10.047395 30 C 10.454174 9.913480 4.266661 11.770943 11.286173 31 C 11.808173 11.139188 5.704586 13.109490 12.500506 32 H 2.765963 3.846644 4.315004 3.985914 4.811548 33 H 4.123121 4.471002 3.659856 5.449166 5.722604 34 H 2.942021 4.210127 4.680887 4.229879 5.209935 35 H 4.551447 3.774426 4.071500 5.567598 4.933465 36 H 3.381186 2.958786 5.335361 4.156251 3.803226 37 H 4.574384 4.589647 4.290032 5.532065 5.540535 38 H 3.962677 2.851451 4.917959 5.012590 4.165489 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335589 4.693713 7.095112 3.997597 5.204960 43 H 7.567753 8.282185 2.213693 8.914861 9.544958 44 H 5.408557 4.672787 8.125204 5.877509 5.188417 45 H 9.249268 9.498278 2.735437 10.614105 10.840237 46 H 7.330638 6.551152 2.673434 8.581844 7.912472 47 H 11.257853 11.134440 4.655182 12.619680 12.511561 48 H 9.762000 8.771664 4.633878 10.984088 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756572 8.826138 0.000000 24 C 7.934567 2.536669 9.768390 0.000000 25 C 2.091530 7.702342 5.217804 8.162974 0.000000 26 C 9.018428 3.022560 11.072189 1.401369 9.328435 27 C 8.100271 3.766761 9.714149 1.400860 7.980587 28 C 10.094752 4.404358 12.174970 2.421965 10.202599 29 C 9.281084 4.948089 10.948984 2.422034 8.982029 30 C 10.212508 5.203009 12.118537 2.791751 10.044373 31 C 11.474857 6.616756 13.395561 4.229692 11.163334 32 H 4.769751 4.230482 4.838644 5.697222 5.924839 33 H 3.245721 3.817293 6.102045 4.692552 3.888683 34 H 2.642745 4.444868 5.188095 5.972084 4.134697 35 H 6.321341 4.870028 5.694104 4.863490 6.510871 36 H 5.984523 5.798456 4.302502 6.375355 6.461747 37 H 6.875140 4.677799 5.930641 5.330811 7.535792 38 H 3.770868 5.622301 5.056984 5.623118 3.251002 39 H 4.680516 7.217183 3.372257 7.354252 4.238045 40 H 4.581422 8.524505 2.163060 9.986851 5.829514 41 H 5.641872 9.388825 2.141541 9.781191 5.300090 42 H 1.081185 6.861984 4.882274 8.273768 3.152447 43 H 7.557579 1.079923 9.796759 2.941683 8.488387 44 H 3.135873 8.551692 5.751255 8.775034 1.080506 45 H 9.163028 2.726937 11.317274 2.161998 9.694945 46 H 7.454888 4.031103 8.803341 2.146696 7.218824 47 H 10.969216 5.068158 13.169614 3.406309 11.139381 48 H 9.610245 5.890337 11.100751 3.406711 9.086187 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805502 6.152557 8.075683 7.531574 8.391764 33 H 5.792744 4.971649 6.892180 6.215970 7.073044 34 H 7.002961 6.439671 8.235342 7.760950 8.568227 35 H 6.183856 4.662498 7.124300 5.845848 6.978323 36 H 7.651073 6.349453 8.708731 7.584993 8.678828 37 H 6.461424 5.534660 7.555060 6.775397 7.690715 38 H 6.962042 5.267237 7.824834 6.357196 7.560739 39 H 8.745058 6.945558 9.631539 8.025167 9.310944 40 H 11.157774 10.230831 12.393542 11.562805 12.578043 41 H 11.162448 9.422362 12.094517 10.502155 11.793644 42 H 9.287867 8.600831 10.443807 9.836332 10.691875 43 H 2.916096 4.304242 4.246768 5.302414 5.276887 44 H 9.947211 8.448653 10.720562 9.341144 10.442404 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398673 3.329166 0.000000 34 H 9.946919 2.562137 1.782539 0.000000 35 H 8.226906 3.061649 4.269608 4.699686 0.000000 36 H 9.963399 2.502391 4.747984 4.521844 1.777480 37 H 9.003316 2.488095 4.909166 4.831488 1.774752 38 H 8.741215 4.038719 2.568015 3.507108 3.450682 39 H 10.467935 4.301056 4.513788 4.670733 3.444607 40 H 13.943084 4.520719 6.127514 4.696264 6.453730 41 H 12.943858 5.785749 6.577201 6.217364 5.484666 42 H 12.000920 4.678425 3.636452 2.534655 6.707185 43 H 6.618951 5.166568 4.632191 5.206709 5.932625 44 H 11.473255 6.864980 4.778307 5.186492 7.124822 45 H 4.587350 6.825791 5.997230 7.006983 6.639269 46 H 4.600700 5.592634 4.468065 5.939786 3.822135 47 H 2.674357 8.951045 7.786883 9.075416 8.139015 48 H 2.673183 8.068007 6.701626 8.300826 6.074243 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801231 0.000000 39 H 3.095561 4.632679 2.389882 0.000000 40 H 4.975488 6.200919 5.988352 4.955792 0.000000 41 H 4.460477 6.230137 4.724755 2.501792 4.297665 42 H 6.205227 6.991483 4.582168 5.346245 4.212533 43 H 6.842707 5.654932 6.600630 8.272142 9.365419 44 H 7.148528 8.296894 3.768048 4.598907 6.604824 45 H 7.950796 6.661128 7.482113 9.248871 11.196750 46 H 5.533390 4.945371 4.345938 5.923669 9.468853 47 H 9.689002 8.460569 8.859103 10.691144 13.301388 48 H 7.840493 7.199143 6.449694 8.003790 11.902855 41 42 43 44 45 41 H 0.000000 42 H 6.127895 0.000000 43 H 10.431207 7.513233 0.000000 44 H 5.502926 4.168881 9.341049 0.000000 45 H 11.600605 9.310714 2.267071 10.393027 0.000000 46 H 8.400484 8.022788 4.774065 7.655272 4.295411 47 H 13.147650 11.271484 4.702738 11.667844 2.461254 48 H 10.446535 10.255995 6.322288 9.330800 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6608121208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3161. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1623 869. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000652 -0.000003197 -0.000001987 2 9 0.000000526 -0.000002432 -0.000000081 3 9 -0.000000260 0.000001308 0.000000651 4 8 -0.000000322 0.000001376 0.000000647 5 7 -0.000000058 -0.000001228 0.000003114 6 7 0.000000250 -0.000000210 -0.000001421 7 7 -0.000000251 0.000000221 0.000003762 8 7 0.000000007 -0.000001340 0.000005280 9 7 -0.000000524 0.000002760 -0.000001093 10 6 0.000000108 0.000000042 0.000000286 11 6 0.000000187 -0.000000393 -0.000001503 12 6 0.000000255 -0.000001433 0.000001421 13 6 -0.000000033 0.000000418 0.000000357 14 6 -0.000000019 0.000000995 -0.000002747 15 6 0.000000335 -0.000001091 -0.000001709 16 6 0.000000061 -0.000000887 0.000000277 17 6 -0.000000564 0.000001915 0.000000472 18 6 0.000000342 -0.000001089 -0.000001829 19 6 0.000000003 -0.000000605 0.000000113 20 6 -0.000000538 0.000002244 0.000000838 21 6 0.000000087 -0.000001863 0.000003957 22 6 0.000000758 -0.000002758 -0.000002011 23 6 -0.000000159 0.000000973 0.000000519 24 6 0.000000115 -0.000000323 -0.000001596 25 6 -0.000000364 0.000000135 0.000005406 26 6 0.000000237 -0.000001163 -0.000002051 27 6 -0.000000231 0.000001296 -0.000000934 28 6 0.000000159 -0.000000441 -0.000001666 29 6 -0.000000576 0.000002123 -0.000000991 30 6 -0.000000276 0.000001267 -0.000001313 31 6 -0.000000041 0.000002161 -0.000001347 32 1 0.000000382 -0.000001444 -0.000001903 33 1 0.000000220 -0.000001441 0.000001607 34 1 0.000000430 -0.000002610 0.000001035 35 1 -0.000000253 0.000002016 -0.000002402 36 1 -0.000000139 0.000001474 -0.000002696 37 1 0.000000112 0.000000675 -0.000004027 38 1 -0.000000447 0.000001570 0.000001904 39 1 -0.000000609 0.000002916 0.000000855 40 1 0.000000350 -0.000001591 0.000000083 41 1 -0.000000752 0.000003487 0.000001024 42 1 0.000000428 -0.000003140 0.000003442 43 1 0.000000899 -0.000003715 -0.000002042 44 1 -0.000000582 0.000001017 0.000006221 45 1 0.000000654 -0.000002392 -0.000002446 46 1 -0.000000316 0.000001978 -0.000000740 47 1 0.000000388 -0.000000998 -0.000002195 48 1 -0.000000633 0.000003417 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 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 0.000000316 RMS 0.000000049 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= -5.37D-11 DEPred=-4.42D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.95623298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66618 0.33382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 -0.00000 0.00000 0.00000 2.61872 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 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 -0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 -0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 -0.00000 0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 -0.00000 0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 0.00000 -0.00000 1.91788 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 -0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 -0.00000 0.00000 1.89555 A36 1.98878 0.00000 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3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.241676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550568 2.613071 2 9 0 -3.555505 -0.924480 1.740380 3 9 0 -6.938739 -0.986775 -1.491321 4 8 0 -0.783484 0.306924 -1.221752 5 7 0 -2.203936 2.004668 0.784540 6 7 0 1.569241 -1.036891 0.238654 7 7 0 -1.994788 2.742631 -0.325245 8 7 0 -3.829905 3.466273 0.764788 9 7 0 8.696929 0.780194 -1.731231 10 6 0 -1.506683 -0.179446 -0.116634 11 6 0 -0.867548 -1.537791 0.291043 12 6 0 -1.387866 0.834098 1.047011 13 6 0 -2.976269 -0.397502 -0.489792 14 6 0 -0.783497 -2.491117 -0.903664 15 6 0 0.498764 -1.349440 0.899632 16 6 0 -3.934638 -0.764440 0.453137 17 6 0 -3.420283 -0.237484 -1.803047 18 6 0 2.669159 -0.932607 1.066611 19 6 0 -5.270055 -0.968565 0.152865 20 6 0 -4.752037 -0.433286 -2.158129 21 6 0 -3.306786 2.438570 1.412946 22 6 0 2.416283 -1.173657 2.389638 23 6 0 -5.651812 -0.795558 -1.168956 24 6 0 3.973951 -0.574157 0.479413 25 6 0 -2.993637 3.608026 -0.292577 26 6 0 5.158131 -0.666433 1.223078 27 6 0 4.034345 -0.131996 -0.848463 28 6 0 6.375400 -0.316954 0.660526 29 6 0 5.247165 0.218493 -1.422396 30 6 0 6.421051 0.127683 -0.666445 31 6 0 7.681720 0.489108 -1.256161 32 1 0 -1.519437 -1.969350 1.057740 33 1 0 -0.343556 1.144352 1.131937 34 1 0 -1.718975 0.407376 1.993641 35 1 0 -0.125217 -2.073274 -1.666053 36 1 0 -1.773572 -2.651026 -1.336565 37 1 0 -0.383524 -3.455339 -0.583040 38 1 0 -1.026599 1.241764 -1.341657 39 1 0 -2.695072 0.039464 -2.559116 40 1 0 -5.980300 -1.249129 0.920349 41 1 0 -5.093602 -0.310081 -3.178660 42 1 0 -3.674857 1.985512 2.323014 43 1 0 3.095589 -1.143318 3.228600 44 1 0 -3.115181 4.364799 -1.054163 45 1 0 5.135393 -1.024977 2.246346 46 1 0 3.117493 -0.064768 -1.421982 47 1 0 7.289601 -0.391563 1.238403 48 1 0 5.290834 0.562849 -2.449532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740841 4.679107 0.000000 4 O 4.531229 4.239656 6.295513 0.000000 5 N 4.975516 3.364562 6.045382 2.987512 0.000000 6 N 2.561245 5.341427 8.682226 3.077977 4.877084 7 N 5.885797 4.488914 6.301655 2.864201 1.349057 8 N 7.045062 4.506194 5.880860 4.817521 2.186425 9 N 9.345235 12.848351 15.737021 9.505881 11.254212 10 C 3.802584 2.863782 5.661164 1.407430 2.463459 11 C 2.834447 3.114778 6.351362 2.387172 3.818179 12 C 3.569808 2.876111 6.369529 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826808 14 C 3.953226 4.138762 6.363598 2.816064 5.007971 15 C 1.744557 4.162277 7.820782 2.981270 4.309046 16 C 5.225258 1.351425 3.585384 3.725969 3.282242 17 C 6.219613 3.611942 3.610836 2.754450 3.633505 18 C 2.535012 6.261029 9.942719 4.323632 5.696860 19 C 6.536644 2.337056 2.342687 4.862691 4.317432 20 C 7.373750 4.107473 2.352158 4.144168 4.593010 21 C 5.820247 3.388094 5.775711 4.225234 1.341433 22 C 1.715280 6.012144 10.129818 5.047055 5.833054 23 C 7.480528 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642347 11.096884 5.128689 6.701472 25 C 7.009135 4.999221 6.173574 4.079879 2.086759 26 C 4.698481 8.732792 12.401809 6.498262 7.843923 27 C 4.972885 8.058285 11.025084 4.852162 6.793245 28 C 6.073749 10.007899 13.503533 7.428447 8.888775 29 C 6.290308 9.423191 12.245557 6.034634 7.973700 30 C 6.755954 10.316566 13.431546 7.228127 8.945325 31 C 8.189650 11.715490 14.696644 8.467234 10.207231 32 H 2.789399 2.388163 6.068937 3.304412 4.041782 33 H 3.266432 3.868706 7.410778 2.536666 2.078904 34 H 3.217483 2.282723 6.429196 3.350222 2.061178 35 H 4.400459 4.968943 6.901818 2.509196 5.191926 36 H 4.818613 3.952700 5.428870 3.121366 5.134179 37 H 3.891805 4.676001 7.063258 3.836997 5.915729 38 H 5.159599 4.537282 6.319983 0.973348 2.547324 39 H 6.418940 4.489454 4.494670 2.348243 3.909383 40 H 6.954111 2.580209 2.608369 5.832392 4.986639 41 H 8.326052 5.190393 2.590282 4.773605 5.423577 42 H 5.677801 2.970145 5.834087 4.872685 2.128586 43 H 2.451422 6.819072 11.090081 6.079148 6.630853 44 H 7.964986 5.998319 6.591665 4.683081 3.127525 45 H 4.424148 8.706194 12.639473 6.988188 8.073498 46 H 4.904782 7.434282 10.098649 3.923757 6.121186 47 H 6.774657 10.869788 14.500045 8.468467 9.801793 48 H 7.116450 9.900768 12.364544 6.202441 8.289128 6 7 8 9 10 6 N 0.000000 7 N 5.225426 0.000000 8 N 7.050255 2.253771 0.000000 9 N 7.614865 10.960874 13.052459 0.000000 10 C 3.212905 2.969899 4.411976 10.375044 0.000000 11 C 2.488290 4.469060 5.834437 10.046983 1.555569 12 C 3.591452 2.427744 3.601604 10.460622 1.547726 13 C 4.647700 3.294058 4.151075 11.797952 1.531822 14 C 2.992498 5.403140 6.896001 10.063042 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514791 4.082700 4.243469 12.911771 2.561604 17 C 5.450042 3.618981 4.525416 12.160084 2.551318 18 C 1.380655 6.098938 7.853603 6.862624 4.405109 19 C 6.840176 4.972820 4.702794 14.201571 3.854648 20 C 6.787302 4.587846 4.959872 13.510346 3.842455 21 C 6.101921 2.198886 1.322851 12.518995 3.526186 22 C 2.315797 6.493493 7.948834 7.761804 4.760202 23 C 7.360925 5.157950 5.022142 14.445951 4.320771 24 C 2.460633 6.875638 8.792421 5.387739 5.527062 25 C 6.532788 1.321996 1.355529 12.113450 4.072705 26 C 3.739848 8.073616 9.903236 4.831538 6.815551 27 C 2.842076 6.699827 8.797531 4.832293 5.589349 28 C 4.878058 8.966207 10.884481 3.509093 7.921498 29 C 4.226369 7.747316 9.885598 3.508811 6.890416 30 C 5.071045 8.819338 10.875510 2.595989 7.952710 31 C 6.474993 9.978967 12.060898 1.158047 9.282900 32 H 3.328711 4.933698 5.913551 10.941320 2.140811 33 H 3.035551 2.721111 4.204848 9.490032 2.159684 34 H 3.997281 3.302533 3.914455 11.068185 2.200610 35 H 2.751943 5.337228 7.093679 9.272367 2.809935 36 H 4.032511 5.492107 6.787160 11.025444 2.769146 37 H 3.215177 6.409170 7.848751 10.085272 3.494352 38 H 3.798426 2.055015 4.152599 9.742269 1.936750 39 H 5.212525 3.575988 4.907057 11.446036 2.725052 40 H 7.583227 5.776674 5.184922 15.052245 4.715167 41 H 7.523282 5.202276 5.604334 13.909079 4.717950 42 H 6.401566 3.226319 2.155171 13.074815 3.916618 43 H 3.358696 7.324094 8.676472 7.724949 5.770663 44 H 7.265910 2.101911 2.150991 12.362595 4.910844 45 H 4.092482 8.464481 10.136218 5.635982 7.100406 46 H 2.469781 5.934622 8.094229 5.651522 4.806256 47 H 5.842812 9.923106 11.779245 3.488884 8.902569 48 H 4.861662 7.895842 10.097009 3.487790 7.224933 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889451 3.861676 2.489880 0.000000 16 C 3.167236 3.064972 1.393639 3.840835 4.494066 17 C 3.548587 3.660853 1.395491 3.583349 4.888748 18 C 3.670974 4.425052 5.880441 4.269869 2.216359 19 C 4.441304 4.372698 2.449608 4.854238 5.829409 20 C 4.723095 4.816309 2.436798 4.643023 6.144929 21 C 4.797916 2.527943 3.431175 6.002957 5.393952 22 C 3.914108 4.506138 6.162236 4.777043 2.434727 23 C 5.056845 5.074202 2.788950 5.161955 6.512712 24 C 4.940059 5.572650 7.019695 5.312340 3.585327 25 C 5.598241 3.473855 4.010418 6.515957 6.180185 26 C 6.159283 6.718085 8.317134 6.569282 4.720256 27 C 5.225255 5.824648 7.024802 5.364710 4.127752 28 C 7.354404 7.857645 9.422496 7.643526 5.971436 29 C 6.588635 7.106375 8.299040 6.631739 5.513396 30 C 7.537524 8.025842 9.413642 7.669414 6.301427 31 C 8.921442 9.363813 10.722225 8.981420 7.721564 32 H 1.095001 2.806555 2.643467 2.158924 2.117174 33 H 2.859294 1.092727 3.455213 4.189733 2.642436 34 H 2.721662 1.089878 2.897595 4.203660 3.033417 35 H 2.160560 4.172267 3.510028 1.090488 2.737888 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697343 4.010160 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766343 3.750260 39 H 3.735101 3.917190 2.133568 3.577496 4.908419 40 H 5.159418 5.044436 3.426072 5.645912 6.479874 41 H 5.604074 5.735671 3.423559 5.339431 6.999092 42 H 4.942020 2.860816 3.752154 6.229898 5.528746 43 H 4.948869 5.363848 7.158920 5.825760 3.494292 44 H 6.457709 4.456950 4.797637 7.243134 7.037787 45 H 6.334153 6.888212 8.583661 6.863337 4.839136 46 H 4.580917 5.215567 6.173623 4.623154 3.728005 47 H 8.291586 8.765688 10.410320 8.612287 6.866422 48 H 7.060390 7.543501 8.550312 6.972368 6.151234 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634362 6.767529 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402161 4.185303 6.869986 4.129262 4.805090 22 C 6.652194 7.247105 1.368375 8.007810 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910921 7.745816 1.475049 9.258177 9.116981 25 C 4.534316 4.153492 7.384578 5.130856 4.785860 26 C 9.125835 9.106626 2.508049 10.487312 10.473698 27 C 8.099310 7.516239 2.484395 9.395444 8.888561 28 C 10.321828 10.101036 3.778909 11.674714 11.479469 29 C 9.422806 8.687777 3.763814 10.700583 10.047395 30 C 10.454169 9.913480 4.266661 11.770939 11.286174 31 C 11.808168 11.139187 5.704586 13.109487 12.500506 32 H 2.765962 3.846645 4.315004 3.985914 4.811549 33 H 4.123121 4.471002 3.659847 5.449165 5.722603 34 H 2.942017 4.210123 4.680882 4.229875 5.209930 35 H 4.551450 3.774434 4.071501 5.567603 4.933474 36 H 3.381190 2.958792 5.335362 4.156257 3.803235 37 H 4.574386 4.589652 4.290035 5.532069 5.540543 38 H 3.962679 2.851452 4.917955 5.012591 4.165490 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656485 1.082680 3.413394 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335590 4.693709 7.095105 3.997597 5.204954 43 H 7.567749 8.282186 2.213693 8.914858 9.544958 44 H 5.408563 4.672786 8.125195 5.877514 5.188416 45 H 9.249267 9.498280 2.735437 10.614104 10.840238 46 H 7.330631 6.551149 2.673433 8.581839 7.912472 47 H 11.257851 11.134441 4.655182 12.619678 12.511563 48 H 9.761993 8.771661 4.633878 10.984083 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837809 0.000000 23 C 4.756569 8.826137 0.000000 24 C 7.934553 2.536668 9.768390 0.000000 25 C 2.091530 7.702337 5.217805 8.162959 0.000000 26 C 9.018421 3.022560 11.072189 1.401369 9.328426 27 C 8.100246 3.766760 9.714147 1.400860 7.980557 28 C 10.094740 4.404358 12.174970 2.421965 10.202584 29 C 9.281055 4.948088 10.948982 2.422033 8.981995 30 C 10.212487 5.203008 12.118536 2.791751 10.044347 31 C 11.474833 6.616756 13.395560 4.229693 11.163305 32 H 4.769754 4.230482 4.838644 5.697222 5.924841 33 H 3.245720 3.817288 6.102044 4.692539 3.888683 34 H 2.642745 4.444866 5.188090 5.972076 4.134696 35 H 6.321341 4.870027 5.694112 4.863492 6.510870 36 H 5.984526 5.798456 4.302511 6.375357 6.461749 37 H 6.875142 4.677799 5.930647 5.330817 7.535793 38 H 3.770867 5.622300 5.056985 5.623110 3.251000 39 H 4.680511 7.217186 3.372257 7.354254 4.238039 40 H 4.581425 8.524501 2.163060 9.986848 5.829520 41 H 5.641865 9.388827 2.141541 9.781194 5.300085 42 H 1.081185 6.861981 4.882270 8.273755 3.152447 43 H 7.557574 1.079923 9.796757 2.941682 8.488381 44 H 3.135873 8.551687 5.751257 8.775017 1.080506 45 H 9.163029 2.726939 11.317274 2.161998 9.694945 46 H 7.454856 4.031101 8.803339 2.146696 7.218786 47 H 10.969208 5.068159 13.169614 3.406309 11.139370 48 H 9.610209 5.890336 11.100749 3.406711 9.086143 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721613 3.722275 2.455585 2.455183 1.437942 32 H 6.805502 6.152559 8.075683 7.531576 8.391765 33 H 5.792738 4.971626 6.892171 6.215947 7.073027 34 H 7.002958 6.439656 8.235336 7.760933 8.568215 35 H 6.183854 4.662507 7.124300 5.845857 6.978328 36 H 7.651072 6.349461 8.708732 7.585002 8.678833 37 H 6.461425 5.534675 7.555063 6.775413 7.690725 38 H 6.962038 5.267221 7.824828 6.357179 7.560727 39 H 8.745060 6.945558 9.631541 8.025167 9.310944 40 H 11.157770 10.230826 12.393538 11.562800 12.578038 41 H 11.162451 9.422364 12.094520 10.502157 11.793647 42 H 9.287861 8.600808 10.443797 9.836307 10.691855 43 H 2.916097 4.304240 4.246768 5.302412 5.276885 44 H 9.947201 8.448621 10.720546 9.341107 10.442376 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398655 3.329166 0.000000 34 H 9.946907 2.562138 1.782539 0.000000 35 H 8.226912 3.061649 4.269606 4.699686 0.000000 36 H 9.963405 2.502391 4.747983 4.521844 1.777480 37 H 9.003328 2.488095 4.909165 4.831488 1.774752 38 H 8.741202 4.038719 2.568016 3.507107 3.450681 39 H 10.467935 4.301057 4.513787 4.670730 3.444615 40 H 13.943079 4.520718 6.127512 4.696260 6.453735 41 H 12.943861 5.785751 6.577200 6.217359 5.484676 42 H 12.000898 4.678428 3.636452 2.534655 6.707186 43 H 6.618950 5.166568 4.632186 5.206707 5.932625 44 H 11.473223 6.864982 4.778307 5.186492 7.124821 45 H 4.587351 6.825789 5.997231 7.006986 6.639263 46 H 4.600700 5.592636 4.468035 5.939766 3.822151 47 H 2.674357 8.951045 7.786877 9.075413 8.139013 48 H 2.673183 8.068009 6.701597 8.300805 6.074256 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801231 0.000000 39 H 3.095566 4.632685 2.389881 0.000000 40 H 4.975494 6.200923 5.988353 4.955792 0.000000 41 H 4.460486 6.230146 4.724755 2.501792 4.297665 42 H 6.205231 6.991486 4.582166 5.346239 4.212534 43 H 6.842707 5.654933 6.600629 8.272144 9.365414 44 H 7.148529 8.296895 3.768047 4.598902 6.604831 45 H 7.950791 6.661121 7.482114 9.248874 11.196747 46 H 5.533403 4.945394 4.345915 5.923668 9.468847 47 H 9.689000 8.460569 8.859100 10.691146 13.301385 48 H 7.840505 7.199164 6.449672 8.003788 11.902849 41 42 43 44 45 41 H 0.000000 42 H 6.127887 0.000000 43 H 10.431208 7.513229 0.000000 44 H 5.502922 4.168881 9.341042 0.000000 45 H 11.600608 9.310716 2.267075 10.393027 0.000000 46 H 8.400486 8.022759 4.774062 7.655232 4.295411 47 H 13.147653 11.271477 4.702739 11.667832 2.461254 48 H 10.446537 10.255963 6.322285 9.330753 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612256210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 242. 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 4.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2883 1273. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000000856 -0.000003139 -0.000001987 2 9 0.000000467 -0.000002401 -0.000000196 3 9 -0.000000345 0.000001257 0.000000607 4 8 -0.000000349 0.000001412 0.000000697 5 7 0.000000128 -0.000001051 0.000003157 6 7 0.000000078 -0.000000178 -0.000001647 7 7 -0.000000336 0.000000221 0.000004154 8 7 -0.000000150 -0.000001169 0.000005316 9 7 -0.000000492 0.000002741 -0.000001102 10 6 -0.000000111 -0.000000040 0.000000249 11 6 0.000000158 -0.000000486 -0.000001615 12 6 0.000000142 -0.000001358 0.000001523 13 6 -0.000000158 0.000000270 0.000000344 14 6 -0.000000064 0.000001032 -0.000002755 15 6 0.000000289 -0.000001063 -0.000001618 16 6 0.000000270 -0.000000882 0.000000020 17 6 -0.000000300 0.000001933 0.000000860 18 6 0.000000310 -0.000001135 -0.000001608 19 6 0.000000215 -0.000000603 0.000000354 20 6 -0.000000481 0.000002274 0.000000690 21 6 0.000000256 -0.000002141 0.000003838 22 6 0.000000653 -0.000002786 -0.000001865 23 6 -0.000000304 0.000001007 0.000000559 24 6 0.000000213 -0.000000305 -0.000001582 25 6 -0.000000326 0.000000113 0.000005139 26 6 0.000000408 -0.000001099 -0.000001970 27 6 -0.000000188 0.000001311 -0.000001117 28 6 0.000000197 -0.000000303 -0.000001929 29 6 -0.000000281 0.000002105 -0.000000932 30 6 -0.000000176 0.000001270 -0.000001330 31 6 -0.000000449 0.000002079 -0.000001166 32 1 0.000000445 -0.000001412 -0.000001953 33 1 0.000000167 -0.000001426 0.000001586 34 1 0.000000495 -0.000002570 0.000001022 35 1 -0.000000266 0.000002001 -0.000002395 36 1 -0.000000129 0.000001484 -0.000002698 37 1 0.000000114 0.000000649 -0.000004024 38 1 -0.000000411 0.000001528 0.000001856 39 1 -0.000000665 0.000002894 0.000000804 40 1 0.000000294 -0.000001603 0.000000054 41 1 -0.000000790 0.000003481 0.000000964 42 1 0.000000428 -0.000003139 0.000003453 43 1 0.000000872 -0.000003763 -0.000002084 44 1 -0.000000603 0.000001054 0.000006211 45 1 0.000000627 -0.000002367 -0.000002416 46 1 -0.000000368 0.000001930 -0.000000761 47 1 0.000000312 -0.000000969 -0.000002190 48 1 -0.000000654 0.000003340 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000042 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 4.68D-11 DEPred=-9.24D-12 R=-5.07D+00 Trust test=-5.07D+00 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.28708189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48611 0.51389 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 0.00000 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0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 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 0.000004 0.000004 NO Predicted change in Energy=-4.619554D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550568 2.613070 2 9 0 -3.555506 -0.924480 1.740379 3 9 0 -6.938738 -0.986776 -1.491324 4 8 0 -0.783484 0.306927 -1.221751 5 7 0 -2.203937 2.004669 0.784543 6 7 0 1.569242 -1.036890 0.238654 7 7 0 -1.994789 2.742633 -0.325241 8 7 0 -3.829908 3.466272 0.764790 9 7 0 8.696930 0.780190 -1.731233 10 6 0 -1.506684 -0.179445 -0.116633 11 6 0 -0.867548 -1.537790 0.291042 12 6 0 -1.387867 0.834099 1.047013 13 6 0 -2.976269 -0.397501 -0.489792 14 6 0 -0.783497 -2.491115 -0.903665 15 6 0 0.498764 -1.349438 0.899632 16 6 0 -3.934638 -0.764440 0.453136 17 6 0 -3.420283 -0.237483 -1.803047 18 6 0 2.669160 -0.932606 1.066611 19 6 0 -5.270055 -0.968566 0.152863 20 6 0 -4.752036 -0.433285 -2.158130 21 6 0 -3.306789 2.438568 1.412947 22 6 0 2.416284 -1.173658 2.389637 23 6 0 -5.651811 -0.795558 -1.168958 24 6 0 3.973951 -0.574157 0.479413 25 6 0 -2.993638 3.608027 -0.292573 26 6 0 5.158131 -0.666426 1.223080 27 6 0 4.034347 -0.132003 -0.848466 28 6 0 6.375400 -0.316949 0.660528 29 6 0 5.247166 0.218484 -1.422399 30 6 0 6.421052 0.127681 -0.666446 31 6 0 7.681721 0.489105 -1.256163 32 1 0 -1.519437 -1.969350 1.057739 33 1 0 -0.343557 1.144353 1.131939 34 1 0 -1.718976 0.407375 1.993642 35 1 0 -0.125217 -2.073271 -1.666054 36 1 0 -1.773571 -2.651024 -1.336567 37 1 0 -0.383524 -3.455337 -0.583042 38 1 0 -1.026600 1.241766 -1.341655 39 1 0 -2.695071 0.039465 -2.559115 40 1 0 -5.980301 -1.249130 0.920347 41 1 0 -5.093600 -0.310080 -3.178661 42 1 0 -3.674861 1.985509 2.323014 43 1 0 3.095590 -1.143321 3.228600 44 1 0 -3.115182 4.364801 -1.054159 45 1 0 5.135392 -1.024964 2.246350 46 1 0 3.117495 -0.064780 -1.421987 47 1 0 7.289600 -0.391552 1.238406 48 1 0 5.290836 0.562835 -2.449537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531229 4.239656 6.295513 0.000000 5 N 4.975517 3.364562 6.045383 2.987512 0.000000 6 N 2.561245 5.341428 8.682226 3.077977 4.877085 7 N 5.885797 4.488914 6.301657 2.864202 1.349057 8 N 7.045063 4.506193 5.880859 4.817520 2.186425 9 N 9.345235 12.848353 15.737021 9.505882 11.254216 10 C 3.802584 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114779 6.351362 2.387172 3.818180 12 C 3.569809 2.876111 6.369530 2.406341 1.450895 13 C 4.990132 2.363660 4.129343 2.416668 2.826809 14 C 3.953226 4.138762 6.363597 2.816064 5.007971 15 C 1.744557 4.162277 7.820782 2.981270 4.309046 16 C 5.225259 1.351425 3.585384 3.725968 3.282243 17 C 6.219613 3.611942 3.610836 2.754450 3.633506 18 C 2.535012 6.261030 9.942719 4.323632 5.696861 19 C 6.536645 2.337056 2.342687 4.862691 4.317433 20 C 7.373750 4.107473 2.352158 4.144167 4.593011 21 C 5.820248 3.388092 5.775710 4.225233 1.341433 22 C 1.715280 6.012146 10.129818 5.047056 5.833055 23 C 7.480529 3.588225 1.340398 4.991880 4.852347 24 C 3.981054 7.642349 11.096885 5.128690 6.701474 25 C 7.009136 4.999221 6.173575 4.079879 2.086759 26 C 4.698480 8.732792 12.401809 6.498262 7.843922 27 C 4.972885 8.058288 11.025085 4.852164 6.793252 28 C 6.073749 10.007900 13.503533 7.428446 8.888775 29 C 6.290308 9.423194 12.245557 6.034636 7.973707 30 C 6.755954 10.316568 13.431546 7.228128 8.945328 31 C 8.189650 11.715492 14.696644 8.467235 10.207235 32 H 2.789399 2.388164 6.068937 3.304411 4.041782 33 H 3.266433 3.868706 7.410778 2.536666 2.078904 34 H 3.217484 2.282723 6.429196 3.350222 2.061178 35 H 4.400459 4.968943 6.901817 2.509196 5.191926 36 H 4.818613 3.952700 5.428869 3.121366 5.134179 37 H 3.891805 4.676002 7.063257 3.836997 5.915729 38 H 5.159599 4.537282 6.319983 0.973348 2.547325 39 H 6.418940 4.489454 4.494670 2.348243 3.909385 40 H 6.954112 2.580209 2.608369 5.832392 4.986639 41 H 8.326052 5.190393 2.590282 4.773604 5.423579 42 H 5.677803 2.970142 5.834084 4.872684 2.128586 43 H 2.451422 6.819073 11.090082 6.079149 6.630855 44 H 7.964987 5.998319 6.591667 4.683081 3.127525 45 H 4.424148 8.706194 12.639473 6.988187 8.073494 46 H 4.904782 7.434285 10.098649 3.923761 6.121196 47 H 6.774657 10.869789 14.500045 8.468467 9.801791 48 H 7.116451 9.900771 12.364544 6.202444 8.289137 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050255 2.253771 0.000000 9 N 7.614865 10.960878 13.052465 0.000000 10 C 3.212905 2.969900 4.411975 10.375045 0.000000 11 C 2.488290 4.469061 5.834437 10.046982 1.555569 12 C 3.591453 2.427744 3.601604 10.460625 1.547727 13 C 4.647700 3.294059 4.151074 11.797953 1.531821 14 C 2.992498 5.403141 6.896001 10.063041 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514791 4.082701 4.243468 12.911772 2.561604 17 C 5.450041 3.618983 4.525415 12.160084 2.551318 18 C 1.380655 6.098939 7.853605 6.862624 4.405109 19 C 6.840176 4.972822 4.702793 14.201572 3.854647 20 C 6.787302 4.587848 4.959871 13.510346 3.842455 21 C 6.101922 2.198886 1.322852 12.519000 3.526186 22 C 2.315797 6.493494 7.948836 7.761804 4.760202 23 C 7.360925 5.157952 5.022141 14.445951 4.320771 24 C 2.460633 6.875640 8.792424 5.387739 5.527063 25 C 6.532789 1.321996 1.355529 12.113455 4.072705 26 C 3.739848 8.073614 9.903236 4.831538 6.815551 27 C 2.842075 6.699834 8.797538 4.832293 5.589351 28 C 4.878058 8.966205 10.884482 3.509093 7.921498 29 C 4.226369 7.747322 9.885606 3.508811 6.890418 30 C 5.071045 8.819341 10.875514 2.595989 7.952711 31 C 6.474993 9.978970 12.060902 1.158047 9.282901 32 H 3.328711 4.933699 5.913551 10.941320 2.140811 33 H 3.035553 2.721110 4.204848 9.490035 2.159684 34 H 3.997282 3.302533 3.914455 11.068188 2.200610 35 H 2.751942 5.337229 7.093678 9.272365 2.809935 36 H 4.032511 5.492108 6.787159 11.025442 2.769146 37 H 3.215177 6.409171 7.848750 10.085270 3.494352 38 H 3.798426 2.055016 4.152598 9.742271 1.936750 39 H 5.212525 3.575990 4.907056 11.446036 2.725052 40 H 7.583228 5.776675 5.184920 15.052246 4.715167 41 H 7.523281 5.202278 5.604334 13.909078 4.717950 42 H 6.401567 3.226319 2.155171 13.074820 3.916617 43 H 3.358696 7.324095 8.676475 7.724950 5.770663 44 H 7.265911 2.101911 2.150991 12.362599 4.910844 45 H 4.092483 8.464476 10.136214 5.635982 7.100406 46 H 2.469780 5.934633 8.094241 5.651522 4.806259 47 H 5.842813 9.923103 11.779243 3.488884 8.902568 48 H 4.861662 7.895852 10.097020 3.487790 7.224936 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840834 4.494067 17 C 3.548586 3.660853 1.395490 3.583348 4.888747 18 C 3.670975 4.425053 5.880442 4.269869 2.216359 19 C 4.441304 4.372698 2.449608 4.854237 5.829409 20 C 4.723095 4.816310 2.436798 4.643022 6.144929 21 C 4.797916 2.527943 3.431173 6.002956 5.393952 22 C 3.914108 4.506139 6.162236 4.777042 2.434727 23 C 5.056845 5.074202 2.788950 5.161955 6.512712 24 C 4.940059 5.572652 7.019696 5.312339 3.585327 25 C 5.598241 3.473855 4.010418 6.515957 6.180185 26 C 6.159284 6.718085 8.317134 6.569283 4.720257 27 C 5.225254 5.824653 7.024803 5.364706 4.127752 28 C 7.354404 7.857645 9.422496 7.643527 5.971437 29 C 6.588635 7.106380 8.299041 6.631735 5.513396 30 C 7.537524 8.025845 9.413643 7.669413 6.301427 31 C 8.921442 9.363816 10.722226 8.981418 7.721564 32 H 1.095001 2.806555 2.643467 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189733 2.642436 34 H 2.721662 1.089878 2.897595 4.203660 3.033418 35 H 2.160560 4.172267 3.510028 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766343 3.750260 39 H 3.735100 3.917191 2.133568 3.577495 4.908418 40 H 5.159418 5.044436 3.426072 5.645912 6.479874 41 H 5.604073 5.735671 3.423559 5.339430 6.999092 42 H 4.942019 2.860816 3.752152 6.229896 5.528746 43 H 4.948869 5.363850 7.158921 5.825760 3.494292 44 H 6.457709 4.456950 4.797638 7.243134 7.037787 45 H 6.334154 6.888210 8.583660 6.863341 4.839137 46 H 4.580916 5.215575 6.173625 4.623148 3.728004 47 H 8.291587 8.765687 10.410320 8.612289 6.866423 48 H 7.060389 7.543508 8.550314 6.972363 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767529 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402160 4.185302 6.869988 4.129260 4.805088 22 C 6.652195 7.247105 1.368375 8.007811 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910922 7.745816 1.475049 9.258178 9.116981 25 C 4.534317 4.153493 7.384580 5.130857 4.785861 26 C 9.125835 9.106625 2.508050 10.487313 10.473698 27 C 8.099312 7.516239 2.484395 9.395445 8.888561 28 C 10.321828 10.101035 3.778909 11.674715 11.479469 29 C 9.422808 8.687777 3.763815 10.700584 10.047395 30 C 10.454170 9.913480 4.266661 11.770940 11.286173 31 C 11.808169 11.139187 5.704586 13.109487 12.500506 32 H 2.765963 3.846645 4.315004 3.985914 4.811550 33 H 4.123121 4.471002 3.659849 5.449165 5.722603 34 H 2.942018 4.210123 4.680884 4.229876 5.209931 35 H 4.551450 3.774433 4.071500 5.567603 4.933473 36 H 3.381189 2.958790 5.335361 4.156256 3.803233 37 H 4.574385 4.589651 4.290035 5.532068 5.540541 38 H 3.962679 2.851452 4.917955 5.012591 4.165490 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335588 4.693707 7.095107 3.997594 5.204952 43 H 7.567750 8.282186 2.213693 8.914859 9.544959 44 H 5.408564 4.672787 8.125196 5.877515 5.188417 45 H 9.249267 9.498280 2.735437 10.614104 10.840238 46 H 7.330634 6.551150 2.673433 8.581840 7.912473 47 H 11.257851 11.134440 4.655182 12.619679 12.511562 48 H 9.761994 8.771662 4.633878 10.984084 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837811 0.000000 23 C 4.756568 8.826138 0.000000 24 C 7.934556 2.536668 9.768390 0.000000 25 C 2.091530 7.702338 5.217806 8.162961 0.000000 26 C 9.018421 3.022560 11.072189 1.401369 9.328424 27 C 8.100253 3.766760 9.714148 1.400860 7.980565 28 C 10.094741 4.404358 12.174970 2.421965 10.202584 29 C 9.281062 4.948088 10.948983 2.422033 8.982002 30 C 10.212491 5.203009 12.118536 2.791751 10.044351 31 C 11.474838 6.616756 13.395560 4.229693 11.163309 32 H 4.769753 4.230482 4.838645 5.697222 5.924841 33 H 3.245721 3.817290 6.102044 4.692541 3.888683 34 H 2.642745 4.444868 5.188090 5.972078 4.134697 35 H 6.321340 4.870027 5.694111 4.863491 6.510871 36 H 5.984524 5.798456 4.302509 6.375357 6.461749 37 H 6.875141 4.677799 5.930646 5.330816 7.535793 38 H 3.770866 5.622301 5.056985 5.623111 3.251000 39 H 4.680510 7.217185 3.372257 7.354253 4.238040 40 H 4.581423 8.524502 2.163060 9.986849 5.829520 41 H 5.641864 9.388827 2.141541 9.781193 5.300086 42 H 1.081185 6.861984 4.882267 8.273759 3.152447 43 H 7.557577 1.079923 9.796758 2.941682 8.488384 44 H 3.135873 8.551688 5.751259 8.775019 1.080506 45 H 9.163026 2.726938 11.317275 2.161998 9.694940 46 H 7.454866 4.031102 8.803340 2.146696 7.218797 47 H 10.969207 5.068159 13.169614 3.406309 11.139368 48 H 9.610219 5.890336 11.100749 3.406711 9.086154 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805502 6.152558 8.075683 7.531575 8.391765 33 H 5.792737 4.971632 6.892171 6.215953 7.073030 34 H 7.002958 6.439660 8.235336 7.760938 8.568218 35 H 6.183856 4.662503 7.124301 5.845854 6.978326 36 H 7.651073 6.349458 8.708733 7.584998 8.678832 37 H 6.461427 5.534670 7.555064 6.775408 7.690724 38 H 6.962037 5.267225 7.824828 6.357182 7.560728 39 H 8.745059 6.945558 9.631540 8.025167 9.310944 40 H 11.157771 10.230827 12.393539 11.562801 12.578039 41 H 11.162451 9.422364 12.094519 10.502157 11.793646 42 H 9.287861 8.600815 10.443798 9.836314 10.691860 43 H 2.916096 4.304241 4.246768 5.302413 5.276886 44 H 9.947199 8.448628 10.720545 9.341114 10.442379 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398658 3.329166 0.000000 34 H 9.946909 2.562139 1.782539 0.000000 35 H 8.226910 3.061649 4.269607 4.699686 0.000000 36 H 9.963404 2.502391 4.747983 4.521844 1.777480 37 H 9.003326 2.488095 4.909165 4.831488 1.774752 38 H 8.741204 4.038719 2.568016 3.507107 3.450681 39 H 10.467935 4.301057 4.513787 4.670730 3.444614 40 H 13.943080 4.520719 6.127513 4.696260 6.453734 41 H 12.943860 5.785751 6.577200 6.217359 5.484675 42 H 12.000903 4.678427 3.636453 2.534655 6.707185 43 H 6.618950 5.166568 4.632188 5.206709 5.932624 44 H 11.473227 6.864983 4.778307 5.186492 7.124822 45 H 4.587350 6.825790 5.997227 7.006984 6.639266 46 H 4.600700 5.592635 4.468045 5.939773 3.822144 47 H 2.674357 8.951045 7.786875 9.075412 8.139015 48 H 2.673183 8.068008 6.701606 8.300811 6.074251 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801231 0.000000 39 H 3.095564 4.632684 2.389881 0.000000 40 H 4.975494 6.200922 5.988353 4.955792 0.000000 41 H 4.460485 6.230144 4.724755 2.501792 4.297665 42 H 6.205229 6.991485 4.582165 5.346238 4.212531 43 H 6.842707 5.654932 6.600630 8.272144 9.365415 44 H 7.148529 8.296895 3.768047 4.598904 6.604832 45 H 7.950795 6.661126 7.482111 9.248873 11.196748 46 H 5.533397 4.945385 4.345922 5.923669 9.468849 47 H 9.689002 8.460572 8.859098 10.691145 13.301386 48 H 7.840500 7.199157 6.449678 8.003789 11.902851 41 42 43 44 45 41 H 0.000000 42 H 6.127885 0.000000 43 H 10.431209 7.513232 0.000000 44 H 5.502923 4.168881 9.341044 0.000000 45 H 11.600607 9.310714 2.267073 10.393022 0.000000 46 H 8.400486 8.022769 4.774064 7.655243 4.295411 47 H 13.147652 11.271477 4.702738 11.667829 2.461254 48 H 10.446536 10.255972 6.322286 9.330765 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611010190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3131. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3349 2823. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3131. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2631 2174. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000869 -0.000003138 -0.000001979 2 9 0.000000476 -0.000002416 -0.000000212 3 9 -0.000000386 0.000001276 0.000000600 4 8 -0.000000331 0.000001466 0.000000698 5 7 0.000000010 -0.000001079 0.000003089 6 7 0.000000062 -0.000000178 -0.000001668 7 7 -0.000000328 0.000000117 0.000004130 8 7 -0.000000160 -0.000001165 0.000005354 9 7 -0.000000540 0.000002763 -0.000001076 10 6 -0.000000183 -0.000000025 0.000000263 11 6 0.000000129 -0.000000426 -0.000001604 12 6 0.000000153 -0.000001354 0.000001486 13 6 -0.000000244 0.000000282 0.000000370 14 6 -0.000000051 0.000001031 -0.000002748 15 6 0.000000341 -0.000001121 -0.000001642 16 6 0.000000345 -0.000000809 -0.000000017 17 6 -0.000000251 0.000001912 0.000000921 18 6 0.000000298 -0.000001176 -0.000001566 19 6 0.000000207 -0.000000605 0.000000357 20 6 -0.000000463 0.000002292 0.000000648 21 6 0.000000368 -0.000002146 0.000003883 22 6 0.000000626 -0.000002772 -0.000001855 23 6 -0.000000292 0.000000962 0.000000595 24 6 0.000000235 -0.000000304 -0.000001590 25 6 -0.000000305 0.000000125 0.000005133 26 6 0.000000426 -0.000001144 -0.000001973 27 6 -0.000000206 0.000001354 -0.000001132 28 6 0.000000175 -0.000000356 -0.000001901 29 6 -0.000000331 0.000002142 -0.000000935 30 6 -0.000000219 0.000001265 -0.000001294 31 6 -0.000000295 0.000002086 -0.000001241 32 1 0.000000438 -0.000001424 -0.000001930 33 1 0.000000179 -0.000001435 0.000001591 34 1 0.000000494 -0.000002572 0.000001008 35 1 -0.000000265 0.000001997 -0.000002395 36 1 -0.000000114 0.000001483 -0.000002687 37 1 0.000000118 0.000000651 -0.000004025 38 1 -0.000000404 0.000001514 0.000001858 39 1 -0.000000678 0.000002895 0.000000802 40 1 0.000000292 -0.000001600 0.000000060 41 1 -0.000000797 0.000003485 0.000000958 42 1 0.000000421 -0.000003118 0.000003445 43 1 0.000000865 -0.000003739 -0.000002095 44 1 -0.000000610 0.000001056 0.000006211 45 1 0.000000628 -0.000002398 -0.000002432 46 1 -0.000000374 0.000001958 -0.000000749 47 1 0.000000327 -0.000000997 -0.000002195 48 1 -0.000000658 0.000003384 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000040 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= -4.96D-11 DEPred=-4.62D-12 R= 1.07D+01 Trust test= 1.07D+01 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.84249192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 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 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11381 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 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2.10964 A59 2.25226 0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 -0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 -0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 1.05748 D12 3.12683 0.00000 0.00000 0.00001 0.00001 3.12683 D13 1.96648 0.00000 0.00000 0.00002 0.00002 1.96650 D14 -2.23935 0.00000 0.00000 0.00002 0.00002 -2.23933 D15 -0.17000 0.00000 0.00000 0.00002 0.00002 -0.16998 D16 -0.01983 -0.00000 0.00000 0.00000 0.00000 -0.01983 D17 3.12895 0.00000 0.00000 -0.00000 -0.00000 3.12894 D18 -3.01907 0.00000 0.00000 -0.00001 -0.00001 -3.01908 D19 0.12971 0.00000 0.00000 -0.00001 -0.00001 0.12970 D20 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D22 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D25 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D26 0.01601 0.00000 0.00000 -0.00000 -0.00000 0.01600 D27 -3.13318 0.00000 0.00000 0.00000 0.00000 -3.13318 D28 -0.00732 -0.00000 0.00000 0.00001 0.00001 -0.00731 D29 3.13960 -0.00000 0.00000 -0.00000 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D48 -3.04268 0.00000 0.00000 -0.00000 -0.00000 -3.04268 D49 0.10015 0.00000 0.00000 -0.00000 -0.00000 0.10015 D50 1.18218 0.00000 0.00000 -0.00000 -0.00000 1.18218 D51 -1.95817 0.00000 0.00000 -0.00000 -0.00000 -1.95817 D52 -0.93663 -0.00000 0.00000 -0.00000 -0.00000 -0.93663 D53 2.20620 -0.00000 0.00000 -0.00000 -0.00000 2.20620 D54 1.10610 0.00000 0.00000 0.00000 0.00000 1.10610 D55 -0.99505 -0.00000 0.00000 0.00000 0.00000 -0.99505 D56 -3.08737 -0.00000 0.00000 0.00000 0.00000 -3.08736 D57 -1.06305 -0.00000 0.00000 0.00000 0.00000 -1.06305 D58 3.11899 -0.00000 0.00000 0.00000 0.00000 3.11899 D59 1.02667 -0.00000 0.00000 0.00000 0.00000 1.02667 D60 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D61 1.05316 0.00000 0.00000 0.00000 0.00000 1.05316 D62 -1.03916 0.00000 0.00000 0.00000 0.00000 -1.03916 D63 1.86192 0.00000 0.00000 0.00001 0.00001 1.86193 D64 -1.28301 0.00000 0.00000 0.00000 0.00000 -1.28301 D65 -2.25662 0.00000 0.00000 0.00001 0.00001 -2.25661 D66 0.88163 0.00000 0.00000 0.00000 0.00000 0.88164 D67 -0.17297 0.00000 0.00000 0.00001 0.00001 -0.17296 D68 2.96528 0.00000 0.00000 0.00000 0.00000 2.96529 D69 0.00760 -0.00000 0.00000 -0.00000 -0.00000 0.00760 D70 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D71 -3.13517 -0.00000 0.00000 -0.00000 -0.00000 -3.13517 D72 -0.00234 -0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D74 0.00766 0.00000 0.00000 0.00000 0.00000 0.00766 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 -0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12664 0.00000 0.00000 0.00000 0.00000 -3.12663 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95708 0.00000 0.00000 0.00003 0.00003 -2.95705 D90 0.18458 0.00000 0.00000 0.00003 0.00003 0.18461 D91 0.19267 0.00000 0.00000 0.00003 0.00003 0.19270 D92 -2.94886 0.00000 0.00000 0.00003 0.00003 -2.94882 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 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02108 0.00000 0.00000 0.00000 0.00000 0.02109 D103 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 0.00000 0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.821144D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550572 2.613071 2 9 0 -3.555504 -0.924476 1.740383 3 9 0 -6.938744 -0.986778 -1.491312 4 8 0 -0.783487 0.306915 -1.221759 5 7 0 -2.203933 2.004669 0.784527 6 7 0 1.569241 -1.036893 0.238655 7 7 0 -1.994787 2.742625 -0.325263 8 7 0 -3.829890 3.466287 0.764780 9 7 0 8.696926 0.780210 -1.731224 10 6 0 -1.506684 -0.179450 -0.116637 11 6 0 -0.867549 -1.537794 0.291044 12 6 0 -1.387865 0.834099 1.047003 13 6 0 -2.976271 -0.397507 -0.489792 14 6 0 -0.783499 -2.491125 -0.903659 15 6 0 0.498763 -1.349441 0.899633 16 6 0 -3.934638 -0.764440 0.453140 17 6 0 -3.420287 -0.237494 -1.803047 18 6 0 2.669159 -0.932609 1.066612 19 6 0 -5.270057 -0.968565 0.152871 20 6 0 -4.752042 -0.433294 -2.158126 21 6 0 -3.306773 2.438584 1.412940 22 6 0 2.416283 -1.173659 2.389639 23 6 0 -5.651815 -0.795562 -1.168950 24 6 0 3.973950 -0.574156 0.479415 25 6 0 -2.993627 3.608030 -0.292590 26 6 0 5.158134 -0.666461 1.223071 27 6 0 4.034340 -0.131964 -0.848451 28 6 0 6.375402 -0.316979 0.660521 29 6 0 5.247160 0.218529 -1.422382 30 6 0 6.421050 0.127691 -0.666440 31 6 0 7.681717 0.489121 -1.256154 32 1 0 -1.519438 -1.969351 1.057743 33 1 0 -0.343555 1.144352 1.131929 34 1 0 -1.718976 0.407380 1.993634 35 1 0 -0.125217 -2.073285 -1.666049 36 1 0 -1.773573 -2.651033 -1.336561 37 1 0 -0.383528 -3.455346 -0.583031 38 1 0 -1.026601 1.241754 -1.341667 39 1 0 -2.695076 0.039451 -2.559117 40 1 0 -5.980300 -1.249125 0.920358 41 1 0 -5.093608 -0.310093 -3.178657 42 1 0 -3.674843 1.985533 2.323012 43 1 0 3.095589 -1.143318 3.228600 44 1 0 -3.115172 4.364800 -1.054179 45 1 0 5.135398 -1.025032 2.246329 46 1 0 3.117485 -0.064714 -1.421964 47 1 0 7.289605 -0.391609 1.238390 48 1 0 5.290825 0.562911 -2.449510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531234 4.239656 6.295513 0.000000 5 N 4.975523 3.364565 6.045381 2.987511 0.000000 6 N 2.561245 5.341426 8.682229 3.077979 4.877081 7 N 5.885804 4.488915 6.301652 2.864200 1.349057 8 N 7.045067 4.506206 5.880877 4.817525 2.186425 9 N 9.345234 12.848348 15.737025 9.505882 11.254201 10 C 3.802587 2.863782 5.661164 1.407431 2.463459 11 C 2.834447 3.114778 6.351364 2.387172 3.818180 12 C 3.569815 2.876112 6.369528 2.406341 1.450895 13 C 4.990133 2.363660 4.129343 2.416669 2.826809 14 C 3.953223 4.138763 6.363602 2.816063 5.007971 15 C 1.744557 4.162276 7.820784 2.981272 4.309046 16 C 5.225258 1.351425 3.585384 3.725968 3.282244 17 C 6.219615 3.611942 3.610837 2.754449 3.633504 18 C 2.535011 6.261027 9.942721 4.323635 5.696859 19 C 6.536643 2.337056 2.342688 4.862691 4.317433 20 C 7.373751 4.107473 2.352159 4.144167 4.593009 21 C 5.820252 3.388106 5.775725 4.225237 1.341433 22 C 1.715280 6.012143 10.129819 5.047060 5.833057 23 C 7.480528 3.588225 1.340398 4.991880 4.852346 24 C 3.981053 7.642345 11.096887 5.128692 6.701468 25 C 7.009142 4.999229 6.173584 4.079882 2.086759 26 C 4.698480 8.732793 12.401811 6.498270 7.843933 27 C 4.972884 8.058280 11.025087 4.852157 6.793223 28 C 6.073748 10.007900 13.503536 7.428453 8.888781 29 C 6.290307 9.423186 12.245561 6.034630 7.973678 30 C 6.755953 10.316563 13.431550 7.228129 8.945316 31 C 8.189649 11.715487 14.696648 8.467235 10.207221 32 H 2.789397 2.388164 6.068938 3.304412 4.041784 33 H 3.266438 3.868705 7.410778 2.536669 2.078904 34 H 3.217491 2.282721 6.429191 3.350222 2.061178 35 H 4.400455 4.968944 6.901825 2.509195 5.191926 36 H 4.818612 3.952703 5.428875 3.121362 5.134179 37 H 3.891801 4.676001 7.063261 3.836996 5.915730 38 H 5.159605 4.537283 6.319983 0.973348 2.547323 39 H 6.418942 4.489453 4.494671 2.348241 3.909381 40 H 6.954109 2.580208 2.608370 5.832392 4.986639 41 H 8.326054 5.190393 2.590282 4.773604 5.423576 42 H 5.677806 2.970161 5.834103 4.872690 2.128586 43 H 2.451423 6.819071 11.090082 6.079153 6.630857 44 H 7.964993 5.998326 6.591674 4.683083 3.127525 45 H 4.424148 8.706197 12.639474 6.988198 8.073521 46 H 4.904781 7.434273 10.098651 3.923745 6.121148 47 H 6.774657 10.869790 14.500049 8.468476 9.801807 48 H 7.116449 9.900761 12.364548 6.202433 8.289094 6 7 8 9 10 6 N 0.000000 7 N 5.225424 0.000000 8 N 7.050252 2.253771 0.000000 9 N 7.614866 10.960863 13.052439 0.000000 10 C 3.212904 2.969898 4.411982 10.375042 0.000000 11 C 2.488290 4.469059 5.834443 10.046984 1.555569 12 C 3.591449 2.427744 3.601604 10.460614 1.547726 13 C 4.647701 3.294057 4.151087 11.797953 1.531822 14 C 2.992500 5.403138 6.896010 10.063048 2.546810 15 C 1.296341 4.946026 6.476625 8.869425 2.534463 16 C 5.514790 4.082700 4.243483 12.911769 2.561604 17 C 5.450043 3.618978 4.525428 12.160087 2.551318 18 C 1.380655 6.098939 7.853599 6.862624 4.405109 19 C 6.840177 4.972819 4.702810 14.201571 3.854648 20 C 6.787304 4.587843 4.959887 13.510350 3.842455 21 C 6.101918 2.198886 1.322852 12.518976 3.526192 22 C 2.315797 6.493498 7.948833 7.761803 4.760204 23 C 7.360926 5.157948 5.022158 14.445953 4.320771 24 C 2.460633 6.875636 8.792414 5.387739 5.527063 25 C 6.532786 1.321996 1.355529 12.113433 4.072709 26 C 3.739846 8.073629 9.903243 4.831538 6.815556 27 C 2.842079 6.699803 8.797502 4.832293 5.589343 28 C 4.878057 8.966215 10.884483 3.509093 7.921501 29 C 4.226372 7.747292 9.885568 3.508811 6.890411 30 C 5.071046 8.819331 10.875495 2.595989 7.952709 31 C 6.474994 9.978957 12.060879 1.158047 9.282899 32 H 3.328711 4.933698 5.913559 10.941321 2.140812 33 H 3.035548 2.721113 4.204845 9.490023 2.159685 34 H 3.997280 3.302533 3.914454 11.068179 2.200609 35 H 2.751943 5.337227 7.093687 9.272372 2.809936 36 H 4.032512 5.492104 6.787170 11.025449 2.769145 37 H 3.215181 6.409168 7.848758 10.085282 3.494352 38 H 3.798426 2.055013 4.152602 9.742266 1.936750 39 H 5.212527 3.575983 4.907067 11.446040 2.725051 40 H 7.583227 5.776673 5.184937 15.052244 4.715167 41 H 7.523285 5.202272 5.604348 13.909085 4.717951 42 H 6.401564 3.226319 2.155170 13.074796 3.916625 43 H 3.358696 7.324100 8.676471 7.724946 5.770665 44 H 7.265908 2.101911 2.150991 12.362577 4.910848 45 H 4.092478 8.464506 10.136238 5.635983 7.100413 46 H 2.469787 5.934580 8.094186 5.651521 4.806245 47 H 5.842810 9.923124 11.779255 3.488885 8.902574 48 H 4.861666 7.895805 10.096965 3.487789 7.224925 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902237 3.059864 0.000000 15 C 1.507537 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064972 1.393638 3.840836 4.494066 17 C 3.548587 3.660851 1.395490 3.583351 4.888749 18 C 3.670975 4.425051 5.880442 4.269869 2.216359 19 C 4.441305 4.372697 2.449607 4.854240 5.829409 20 C 4.723096 4.816308 2.436797 4.643026 6.144931 21 C 4.797921 2.527942 3.431186 6.002964 5.393953 22 C 3.914109 4.506141 6.162237 4.777042 2.434727 23 C 5.056846 5.074200 2.788950 5.161959 6.512713 24 C 4.940060 5.572647 7.019696 5.312342 3.585327 25 C 5.598244 3.473856 4.010426 6.515962 6.180186 26 C 6.159281 6.718093 8.317137 6.569275 4.720255 27 C 5.225258 5.824631 7.024800 5.364724 4.127754 28 C 7.354403 7.857650 9.422499 7.643522 5.971435 29 C 6.588639 7.106359 8.299038 6.631752 5.513398 30 C 7.537525 8.025836 9.413643 7.669419 6.301427 31 C 8.921444 9.363806 10.722226 8.981425 7.721565 32 H 1.095001 2.806556 2.643467 2.158924 2.117173 33 H 2.859294 1.092727 3.455214 4.189733 2.642435 34 H 2.721662 1.089878 2.897592 4.203660 3.033418 35 H 2.160560 4.172267 3.510031 1.090488 2.737887 36 H 2.170087 4.239846 2.691074 1.092347 3.443576 37 H 2.162242 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449988 2.685905 3.766342 3.750261 39 H 3.735100 3.917188 2.133567 3.577496 4.908420 40 H 5.159418 5.044435 3.426072 5.645914 6.479873 41 H 5.604075 5.735670 3.423559 5.339434 6.999094 42 H 4.942027 2.860816 3.752167 6.229908 5.528748 43 H 4.948870 5.363852 7.158922 5.825760 3.494292 44 H 6.457712 4.456950 4.797645 7.243138 7.037788 45 H 6.334148 6.888230 8.583665 6.863322 4.839133 46 H 4.580923 5.215539 6.173618 4.623179 3.728008 47 H 8.291584 8.765699 10.410325 8.612279 6.866421 48 H 7.060394 7.543477 8.550309 6.972388 6.151236 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634362 6.767531 0.000000 19 C 1.383897 2.789575 7.991705 0.000000 20 C 2.756178 1.392117 8.106939 2.428078 0.000000 21 C 3.402175 4.185314 6.869982 4.129276 4.805102 22 C 6.652194 7.247108 1.368375 8.007810 8.521454 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910920 7.745819 1.475049 9.258177 9.116984 25 C 4.534325 4.153501 7.384577 5.130865 4.785869 26 C 9.125836 9.106630 2.508049 10.487314 10.473702 27 C 8.099307 7.516239 2.484395 9.395443 8.888563 28 C 10.321829 10.101040 3.778909 11.674716 11.479473 29 C 9.422803 8.687778 3.763815 10.700582 10.047399 30 C 10.454168 9.913483 4.266661 11.770939 11.286178 31 C 11.808167 11.139190 5.704586 13.109487 12.500511 32 H 2.765962 3.846645 4.315003 3.985914 4.811550 33 H 4.123120 4.471002 3.659846 5.449164 5.722603 34 H 2.942013 4.210119 4.680883 4.229871 5.209926 35 H 4.551453 3.774439 4.071500 5.567608 4.933479 36 H 3.381193 2.958792 5.335362 4.156261 3.803237 37 H 4.574386 4.589653 4.290037 5.532070 5.540544 38 H 3.962680 2.851452 4.917957 5.012591 4.165490 39 H 3.355063 1.083638 6.547200 3.873177 2.148346 40 H 2.153589 3.872208 8.656484 1.082680 3.413395 41 H 3.839218 2.167390 8.869633 3.400558 1.083203 42 H 3.335607 4.693720 7.095100 3.997614 5.204968 43 H 7.567749 8.282188 2.213692 8.914858 9.544960 44 H 5.408571 4.672794 8.125193 5.877523 5.188424 45 H 9.249269 9.498284 2.735436 10.614106 10.840242 46 H 7.330626 6.551148 2.673434 8.581836 7.912474 47 H 11.257853 11.134446 4.655182 12.619681 12.511567 48 H 9.761988 8.771661 4.633878 10.984081 10.096361 21 22 23 24 25 21 C 0.000000 22 C 6.837808 0.000000 23 C 4.756582 8.826138 0.000000 24 C 7.934545 2.536668 9.768392 0.000000 25 C 2.091530 7.702339 5.217814 8.162953 0.000000 26 C 9.018426 3.022561 11.072191 1.401369 9.328436 27 C 8.100219 3.766758 9.714149 1.400860 7.980530 28 C 10.094741 4.404359 12.174973 2.421965 10.202589 29 C 9.281027 4.948086 10.948984 2.422033 8.981966 30 C 10.212472 5.203007 12.118539 2.791750 10.044335 31 C 11.474816 6.616755 13.395563 4.229693 11.163290 32 H 4.769761 4.230481 4.838645 5.697222 5.924846 33 H 3.245716 3.817291 6.102044 4.692536 3.888682 34 H 2.642743 4.444871 5.188085 5.972075 4.134696 35 H 6.321348 4.870025 5.694118 4.863493 6.510876 36 H 5.984535 5.798456 4.302514 6.375359 6.461755 37 H 6.875149 4.677799 5.930649 5.330821 7.535798 38 H 3.770869 5.622305 5.056985 5.623111 3.251003 39 H 4.680518 7.217188 3.372257 7.354257 4.238046 40 H 4.581438 8.524500 2.163060 9.986847 5.829529 41 H 5.641876 9.388830 2.141541 9.781198 5.300093 42 H 1.081185 6.861979 4.882285 8.273747 3.152447 43 H 7.557572 1.079923 9.796758 2.941680 8.488383 44 H 3.135873 8.551690 5.751266 8.775012 1.080506 45 H 9.163047 2.726942 11.317276 2.161998 9.694969 46 H 7.454816 4.031099 8.803339 2.146696 7.218742 47 H 10.969216 5.068160 13.169617 3.406309 11.139384 48 H 9.610170 5.890333 11.100751 3.406711 9.086100 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721613 3.722275 2.455585 2.455183 1.437942 32 H 6.805499 6.152562 8.075681 7.531579 8.391766 33 H 5.792748 4.971605 6.892176 6.215927 7.073019 34 H 7.002967 6.439642 8.235341 7.760920 8.568211 35 H 6.183846 4.662521 7.124295 5.845871 6.978332 36 H 7.651065 6.349473 8.708728 7.585014 8.678837 37 H 6.461416 5.534697 7.555058 6.775434 7.690734 38 H 6.962047 5.267208 7.824835 6.357167 7.560725 39 H 8.745065 6.945560 9.631546 8.025169 9.310948 40 H 11.157771 10.230824 12.393538 11.562798 12.578038 41 H 11.162456 9.422368 12.094525 10.502163 11.793652 42 H 9.287864 8.600783 10.443795 9.836280 10.691840 43 H 2.916099 4.304235 4.246768 5.302407 5.276882 44 H 9.947213 8.448593 10.720552 9.341077 10.442363 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875153 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800993 0.000000 33 H 8.398647 3.329166 0.000000 34 H 9.946901 2.562140 1.782539 0.000000 35 H 8.226916 3.061649 4.269606 4.699686 0.000000 36 H 9.963410 2.502392 4.747983 4.521844 1.777480 37 H 9.003338 2.488094 4.909165 4.831488 1.774752 38 H 8.741199 4.038719 2.568018 3.507107 3.450681 39 H 10.467939 4.301056 4.513788 4.670726 3.444619 40 H 13.943078 4.520718 6.127511 4.696255 6.453739 41 H 12.943867 5.785751 6.577201 6.217355 5.484683 42 H 12.000881 4.678439 3.636447 2.534654 6.707195 43 H 6.618946 5.166568 4.632189 5.206712 5.932623 44 H 11.473208 6.864987 4.778307 5.186491 7.124826 45 H 4.587351 6.825783 5.997252 7.007004 6.639246 46 H 4.600700 5.592642 4.467998 5.939743 3.822178 47 H 2.674358 8.951041 7.786889 9.075424 8.139004 48 H 2.673183 8.068014 6.701568 8.300785 6.074278 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963809 4.801231 0.000000 39 H 3.095563 4.632685 2.389880 0.000000 40 H 4.975499 6.200923 5.988353 4.955792 0.000000 41 H 4.460488 6.230148 4.724755 2.501793 4.297665 42 H 6.205244 6.991495 4.582169 5.346248 4.212551 43 H 6.842707 5.654933 6.600634 8.272147 9.365412 44 H 7.148534 8.296899 3.768049 4.598909 6.604839 45 H 7.950777 6.661099 7.482129 9.248878 11.196748 46 H 5.533425 4.945431 4.345889 5.923667 9.468844 47 H 9.688992 8.460557 8.859111 10.691152 13.301386 48 H 7.840524 7.199195 6.449652 8.003789 11.902846 41 42 43 44 45 41 H 0.000000 42 H 6.127900 0.000000 43 H 10.431211 7.513225 0.000000 44 H 5.502930 4.168880 9.341045 0.000000 45 H 11.600611 9.310732 2.267083 10.393052 0.000000 46 H 8.400490 8.022723 4.774057 7.655186 4.295411 47 H 13.147659 11.271483 4.702741 11.667848 2.461255 48 H 10.446543 10.255926 6.322279 9.330707 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894076 0.0617387 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6607771500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2631 2174. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000795 -0.000002972 -0.000001799 2 9 0.000000599 -0.000002440 -0.000000026 3 9 -0.000000094 0.000001299 0.000000685 4 8 -0.000000271 0.000001399 0.000000781 5 7 0.000000438 -0.000001107 0.000003234 6 7 0.000000087 0.000000002 -0.000001592 7 7 -0.000000203 0.000000746 0.000004234 8 7 0.000000285 -0.000000926 0.000005738 9 7 -0.000000382 0.000002801 -0.000001146 10 6 -0.000000077 0.000000078 0.000000067 11 6 0.000000310 -0.000000576 -0.000001591 12 6 0.000000115 -0.000001614 0.000001565 13 6 0.000000288 0.000000396 0.000000552 14 6 -0.000000031 0.000001158 -0.000002682 15 6 0.000000274 -0.000001301 -0.000001742 16 6 -0.000000144 -0.000000924 0.000000103 17 6 -0.000000616 0.000001912 0.000000400 18 6 0.000000569 -0.000001075 -0.000001744 19 6 0.000000142 -0.000000618 0.000000286 20 6 -0.000000484 0.000002268 0.000000869 21 6 -0.000000533 -0.000002180 0.000003678 22 6 0.000000564 -0.000002900 -0.000002158 23 6 -0.000000376 0.000000985 0.000000410 24 6 0.000000045 -0.000000253 -0.000001585 25 6 -0.000000589 -0.000000408 0.000004615 26 6 0.000000179 -0.000001157 -0.000001968 27 6 -0.000000135 0.000001234 -0.000000907 28 6 0.000000360 -0.000000263 -0.000001929 29 6 -0.000000424 0.000002130 -0.000001070 30 6 -0.000000216 0.000001275 -0.000001277 31 6 -0.000000487 0.000001998 -0.000001132 32 1 0.000000343 -0.000001391 -0.000001929 33 1 0.000000212 -0.000001469 0.000001497 34 1 0.000000518 -0.000002563 0.000001115 35 1 -0.000000263 0.000001990 -0.000002423 36 1 -0.000000165 0.000001472 -0.000002707 37 1 0.000000115 0.000000658 -0.000004004 38 1 -0.000000458 0.000001500 0.000001871 39 1 -0.000000679 0.000002901 0.000000780 40 1 0.000000296 -0.000001589 0.000000013 41 1 -0.000000738 0.000003475 0.000001031 42 1 0.000000534 -0.000003171 0.000003486 43 1 0.000000874 -0.000003791 -0.000001981 44 1 -0.000000565 0.000001057 0.000006258 45 1 0.000000653 -0.000002341 -0.000002437 46 1 -0.000000356 0.000001927 -0.000000756 47 1 0.000000321 -0.000000965 -0.000002191 48 1 -0.000000630 0.000003331 -0.000000491 ------------------------------------------------------------------- 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 0.000000372 RMS 0.000000075 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 5.96D-11 DEPred=-6.82D-12 R=-8.73D+00 Trust test=-8.73D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.20010426D-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: 0.20437 0.79563 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 0.00000 1.79207 A9 1.87174 0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 -0.00000 0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 0.00000 1.88193 A21 1.92746 0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 -0.00000 -0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13222 0.00000 0.00000 -0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11381 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 -0.00000 0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 -0.00000 0.00000 2.06687 A52 2.12465 -0.00000 -0.00000 0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 -0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 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0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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=-3.119715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550573 2.613070 2 9 0 -3.555504 -0.924478 1.740381 3 9 0 -6.938742 -0.986770 -1.491316 4 8 0 -0.783484 0.306920 -1.221754 5 7 0 -2.203932 2.004668 0.784537 6 7 0 1.569241 -1.036893 0.238654 7 7 0 -1.994784 2.742630 -0.325249 8 7 0 -3.829901 3.466274 0.764784 9 7 0 8.696926 0.780205 -1.731227 10 6 0 -1.506683 -0.179448 -0.116635 11 6 0 -0.867549 -1.537793 0.291042 12 6 0 -1.387863 0.834097 1.047008 13 6 0 -2.976269 -0.397503 -0.489792 14 6 0 -0.783499 -2.491120 -0.903664 15 6 0 0.498763 -1.349442 0.899632 16 6 0 -3.934637 -0.764439 0.453138 17 6 0 -3.420285 -0.237486 -1.803046 18 6 0 2.669159 -0.932610 1.066611 19 6 0 -5.270056 -0.968562 0.152868 20 6 0 -4.752039 -0.433285 -2.158127 21 6 0 -3.306782 2.438571 1.412943 22 6 0 2.416283 -1.173661 2.389637 23 6 0 -5.651813 -0.795555 -1.168952 24 6 0 3.973950 -0.574157 0.479414 25 6 0 -2.993633 3.608025 -0.292581 26 6 0 5.158131 -0.666435 1.223078 27 6 0 4.034344 -0.131992 -0.848461 28 6 0 6.375399 -0.316954 0.660527 29 6 0 5.247163 0.218499 -1.422393 30 6 0 6.421050 0.127687 -0.666443 31 6 0 7.681718 0.489116 -1.256158 32 1 0 -1.519438 -1.969352 1.057739 33 1 0 -0.343553 1.144350 1.131933 34 1 0 -1.718972 0.407376 1.993639 35 1 0 -0.125217 -2.073278 -1.666053 36 1 0 -1.773573 -2.651028 -1.336566 37 1 0 -0.383527 -3.455342 -0.583039 38 1 0 -1.026598 1.241760 -1.341661 39 1 0 -2.695074 0.039460 -2.559116 40 1 0 -5.980300 -1.249124 0.920354 41 1 0 -5.093605 -0.310081 -3.178658 42 1 0 -3.674853 1.985515 2.323011 43 1 0 3.095588 -1.143323 3.228600 44 1 0 -3.115177 4.364798 -1.054168 45 1 0 5.135393 -1.024983 2.246344 46 1 0 3.117491 -0.064763 -1.421980 47 1 0 7.289600 -0.391564 1.238403 48 1 0 5.290831 0.562859 -2.449528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445123 0.000000 3 F 8.740841 4.679107 0.000000 4 O 4.531231 4.239656 6.295513 0.000000 5 N 4.975518 3.364562 6.045381 2.987512 0.000000 6 N 2.561245 5.341426 8.682227 3.077977 4.877081 7 N 5.885799 4.488914 6.301654 2.864201 1.349057 8 N 7.045063 4.506194 5.880857 4.817520 2.186425 9 N 9.345235 12.848348 15.737022 9.505880 11.254204 10 C 3.802585 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569810 2.876112 6.369529 2.406340 1.450895 13 C 4.990132 2.363659 4.129343 2.416669 2.826809 14 C 3.953225 4.138763 6.363601 2.816064 5.007971 15 C 1.744557 4.162275 7.820783 2.981271 4.309045 16 C 5.225257 1.351425 3.585384 3.725968 3.282243 17 C 6.219614 3.611941 3.610837 2.754450 3.633505 18 C 2.535012 6.261027 9.942720 4.323633 5.696857 19 C 6.536643 2.337056 2.342688 4.862691 4.317432 20 C 7.373750 4.107473 2.352159 4.144167 4.593010 21 C 5.820249 3.388093 5.775709 4.225233 1.341433 22 C 1.715280 6.012143 10.129818 5.047057 5.833054 23 C 7.480528 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642345 11.096885 5.128689 6.701468 25 C 7.009138 4.999222 6.173572 4.079879 2.086759 26 C 4.698481 8.732790 12.401809 6.498263 7.843921 27 C 4.972885 8.058283 11.025085 4.852160 6.793239 28 C 6.073749 10.007897 13.503534 7.428447 8.888771 29 C 6.290308 9.423188 12.245558 6.034632 7.973692 30 C 6.755954 10.316563 13.431547 7.228126 8.945318 31 C 8.189650 11.715487 14.696645 8.467232 10.207224 32 H 2.789398 2.388163 6.068937 3.304411 4.041783 33 H 3.266435 3.868706 7.410777 2.536666 2.078904 34 H 3.217484 2.282723 6.429196 3.350222 2.061178 35 H 4.400458 4.968943 6.901822 2.509195 5.191926 36 H 4.818613 3.952702 5.428874 3.121365 5.134179 37 H 3.891804 4.676002 7.063261 3.836996 5.915729 38 H 5.159601 4.537282 6.319983 0.973348 2.547325 39 H 6.418941 4.489453 4.494671 2.348243 3.909384 40 H 6.954109 2.580209 2.608369 5.832392 4.986638 41 H 8.326053 5.190393 2.590282 4.773604 5.423577 42 H 5.677802 2.970145 5.834084 4.872684 2.128585 43 H 2.451422 6.819070 11.090081 6.079150 6.630853 44 H 7.964989 5.998319 6.591663 4.683080 3.127525 45 H 4.424149 8.706192 12.639474 6.988189 8.073498 46 H 4.904782 7.434279 10.098649 3.923755 6.121177 47 H 6.774657 10.869786 14.500046 8.468468 9.801790 48 H 7.116450 9.900765 12.364545 6.202439 8.289118 6 7 8 9 10 6 N 0.000000 7 N 5.225424 0.000000 8 N 7.050252 2.253771 0.000000 9 N 7.614865 10.960865 13.052449 0.000000 10 C 3.212904 2.969899 4.411975 10.375042 0.000000 11 C 2.488290 4.469060 5.834437 10.046983 1.555569 12 C 3.591449 2.427744 3.601604 10.460615 1.547727 13 C 4.647700 3.294058 4.151075 11.797951 1.531821 14 C 2.992499 5.403140 6.896001 10.063045 2.546810 15 C 1.296341 4.946025 6.476623 8.869424 2.534463 16 C 5.514790 4.082700 4.243468 12.911769 2.561604 17 C 5.450042 3.618981 4.525414 12.160084 2.551318 18 C 1.380655 6.098936 7.853601 6.862624 4.405109 19 C 6.840176 4.972820 4.702792 14.201570 3.854647 20 C 6.787303 4.587846 4.959870 13.510347 3.842455 21 C 6.101918 2.198886 1.322852 12.518985 3.526186 22 C 2.315797 6.493494 7.948834 7.761804 4.760202 23 C 7.360925 5.157950 5.022140 14.445951 4.320771 24 C 2.460633 6.875635 8.792418 5.387739 5.527062 25 C 6.532786 1.321996 1.355529 12.113440 4.072705 26 C 3.739848 8.073614 9.903233 4.831538 6.815551 27 C 2.842076 6.699820 8.797523 4.832293 5.589347 28 C 4.878058 8.966202 10.884477 3.509093 7.921497 29 C 4.226369 7.747307 9.885589 3.508811 6.890414 30 C 5.071045 8.819331 10.875503 2.595989 7.952709 31 C 6.474993 9.978958 12.060889 1.158047 9.282898 32 H 3.328711 4.933699 5.913551 10.941320 2.140811 33 H 3.035548 2.721110 4.204848 9.490024 2.159684 34 H 3.997278 3.302533 3.914455 11.068178 2.200610 35 H 2.751943 5.337228 7.093679 9.272369 2.809936 36 H 4.032512 5.492107 6.787160 11.025446 2.769146 37 H 3.215179 6.409170 7.848751 10.085277 3.494352 38 H 3.798425 2.055015 4.152598 9.742265 1.936750 39 H 5.212526 3.575988 4.907055 11.446037 2.725052 40 H 7.583227 5.776674 5.184920 15.052243 4.715167 41 H 7.523283 5.202275 5.604332 13.909081 4.717950 42 H 6.401563 3.226319 2.155171 13.074806 3.916618 43 H 3.358696 7.324095 8.676472 7.724949 5.770663 44 H 7.265908 2.101911 2.150991 12.362584 4.910844 45 H 4.092482 8.464480 10.136217 5.635982 7.100407 46 H 2.469782 5.934613 8.094221 5.651522 4.806253 47 H 5.842812 9.923103 11.779241 3.488884 8.902568 48 H 4.861663 7.895832 10.096998 3.487789 7.224930 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059864 0.000000 15 C 1.507536 2.889451 3.861676 2.489880 0.000000 16 C 3.167236 3.064972 1.393638 3.840836 4.494066 17 C 3.548587 3.660852 1.395490 3.583350 4.888748 18 C 3.670975 4.425050 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449607 4.854240 5.829408 20 C 4.723096 4.816309 2.436797 4.643025 6.144930 21 C 4.797916 2.527942 3.431174 6.002957 5.393951 22 C 3.914108 4.506137 6.162236 4.777043 2.434727 23 C 5.056846 5.074201 2.788950 5.161958 6.512713 24 C 4.940059 5.572646 7.019695 5.312341 3.585327 25 C 5.598241 3.473855 4.010418 6.515957 6.180185 26 C 6.159283 6.718083 8.317134 6.569282 4.720257 27 C 5.225255 5.824642 7.024801 5.364712 4.127752 28 C 7.354404 7.857642 9.422496 7.643527 5.971436 29 C 6.588636 7.106369 8.299039 6.631742 5.513396 30 C 7.537524 8.025837 9.413641 7.669416 6.301427 31 C 8.921443 9.363807 10.722224 8.981422 7.721564 32 H 1.095001 2.806556 2.643467 2.158924 2.117173 33 H 2.859295 1.092727 3.455213 4.189732 2.642435 34 H 2.721662 1.089878 2.897595 4.203661 3.033416 35 H 2.160560 4.172267 3.510030 1.090488 2.737888 36 H 2.170087 4.239846 2.691074 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766342 3.750260 39 H 3.735101 3.917190 2.133568 3.577496 4.908419 40 H 5.159418 5.044435 3.426072 5.645914 6.479873 41 H 5.604074 5.735671 3.423559 5.339433 6.999093 42 H 4.942020 2.860816 3.752153 6.229898 5.528745 43 H 4.948869 5.363849 7.158920 5.825760 3.494292 44 H 6.457709 4.456950 4.797637 7.243134 7.037786 45 H 6.334153 6.888212 8.583661 6.863337 4.839137 46 H 4.580917 5.215561 6.173622 4.623157 3.728005 47 H 8.291586 8.765686 10.410320 8.612288 6.866422 48 H 7.060390 7.543494 8.550311 6.972372 6.151234 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634361 6.767529 0.000000 19 C 1.383897 2.789575 7.991705 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402161 4.185302 6.869983 4.129260 4.805088 22 C 6.652193 7.247106 1.368375 8.007809 8.521453 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910920 7.745817 1.475049 9.258176 9.116982 25 C 4.534316 4.153491 7.384577 5.130855 4.785859 26 C 9.125834 9.106626 2.508050 10.487312 10.473699 27 C 8.099309 7.516239 2.484395 9.395443 8.888561 28 C 10.321827 10.101036 3.778909 11.674714 11.479470 29 C 9.422804 8.687777 3.763815 10.700582 10.047396 30 C 10.454167 9.913480 4.266661 11.770938 11.286174 31 C 11.808166 11.139187 5.704586 13.109486 12.500507 32 H 2.765962 3.846644 4.315004 3.985913 4.811549 33 H 4.123121 4.471001 3.659845 5.449165 5.722602 34 H 2.942018 4.210123 4.680879 4.229875 5.209930 35 H 4.551452 3.774436 4.071501 5.567606 4.933477 36 H 3.381192 2.958792 5.335362 4.156260 3.803237 37 H 4.574386 4.589653 4.290037 5.532070 5.540544 38 H 3.962679 2.851452 4.917955 5.012591 4.165489 39 H 3.355063 1.083638 6.547198 3.873177 2.148345 40 H 2.153589 3.872209 8.656484 1.082680 3.413395 41 H 3.839217 2.167389 8.869631 3.400558 1.083203 42 H 3.335589 4.693707 7.095102 3.997594 5.204952 43 H 7.567748 8.282186 2.213693 8.914857 9.544959 44 H 5.408563 4.672785 8.125193 5.877513 5.188414 45 H 9.249266 9.498281 2.735437 10.614104 10.840239 46 H 7.330630 6.551149 2.673434 8.581838 7.912473 47 H 11.257850 11.134441 4.655182 12.619678 12.511564 48 H 9.761991 8.771661 4.633878 10.984082 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837809 0.000000 23 C 4.756567 8.826137 0.000000 24 C 7.934549 2.536668 9.768390 0.000000 25 C 2.091530 7.702338 5.217803 8.162955 0.000000 26 C 9.018418 3.022560 11.072189 1.401369 9.328423 27 C 8.100239 3.766760 9.714148 1.400860 7.980550 28 C 10.094735 4.404359 12.174970 2.421965 10.202580 29 C 9.281047 4.948088 10.948983 2.422033 8.981986 30 C 10.212480 5.203008 12.118536 2.791751 10.044340 31 C 11.474824 6.616756 13.395560 4.229693 11.163296 32 H 4.769754 4.230482 4.838644 5.697222 5.924842 33 H 3.245720 3.817289 6.102043 4.692535 3.888683 34 H 2.642745 4.444865 5.188090 5.972072 4.134696 35 H 6.321341 4.870027 5.694115 4.863493 6.510870 36 H 5.984526 5.798456 4.302514 6.375358 6.461749 37 H 6.875142 4.677799 5.930649 5.330819 7.535793 38 H 3.770866 5.622302 5.056985 5.623109 3.251000 39 H 4.680510 7.217187 3.372257 7.354255 4.238039 40 H 4.581423 8.524500 2.163060 9.986847 5.829519 41 H 5.641863 9.388828 2.141541 9.781195 5.300082 42 H 1.081185 6.861980 4.882267 8.273751 3.152447 43 H 7.557574 1.079923 9.796757 2.941682 8.488382 44 H 3.135873 8.551688 5.751256 8.775014 1.080506 45 H 9.163028 2.726940 11.317275 2.161998 9.694945 46 H 7.454848 4.031101 8.803339 2.146696 7.218777 47 H 10.969204 5.068159 13.169614 3.406309 11.139367 48 H 9.610199 5.890336 11.100749 3.406711 9.086132 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805502 6.152559 8.075683 7.531576 8.391765 33 H 5.792735 4.971619 6.892166 6.215939 7.073020 34 H 7.002955 6.439650 8.235332 7.760927 8.568209 35 H 6.183854 4.662509 7.124301 5.845860 6.978330 36 H 7.651072 6.349463 8.708733 7.585004 8.678835 37 H 6.461426 5.534680 7.555066 6.775418 7.690729 38 H 6.962038 5.267217 7.824827 6.357174 7.560724 39 H 8.745062 6.945559 9.631542 8.025168 9.310945 40 H 11.157769 10.230825 12.393537 11.562799 12.578037 41 H 11.162453 9.422366 12.094521 10.502159 11.793648 42 H 9.287858 8.600801 10.443792 9.836299 10.691848 43 H 2.916097 4.304239 4.246769 5.302412 5.276885 44 H 9.947199 8.448614 10.720542 9.341098 10.442368 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875153 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398648 3.329167 0.000000 34 H 9.946900 2.562140 1.782539 0.000000 35 H 8.226914 3.061649 4.269605 4.699686 0.000000 36 H 9.963408 2.502391 4.747983 4.521845 1.777480 37 H 9.003333 2.488095 4.909165 4.831488 1.774752 38 H 8.741198 4.038719 2.568016 3.507107 3.450680 39 H 10.467936 4.301056 4.513787 4.670730 3.444617 40 H 13.943078 4.520718 6.127512 4.696260 6.453737 41 H 12.943863 5.785751 6.577200 6.217359 5.484680 42 H 12.000890 4.678429 3.636452 2.534655 6.707186 43 H 6.618949 5.166568 4.632187 5.206706 5.932624 44 H 11.473214 6.864982 4.778307 5.186492 7.124821 45 H 4.587351 6.825789 5.997230 7.006984 6.639262 46 H 4.600700 5.592636 4.468026 5.939760 3.822154 47 H 2.674357 8.951045 7.786873 9.075409 8.139014 48 H 2.673183 8.068010 6.701588 8.300798 6.074260 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963811 4.801230 0.000000 39 H 3.095565 4.632685 2.389881 0.000000 40 H 4.975498 6.200924 5.988353 4.955792 0.000000 41 H 4.460488 6.230148 4.724755 2.501792 4.297665 42 H 6.205232 6.991486 4.582166 5.346238 4.212531 43 H 6.842707 5.654933 6.600631 8.272146 9.365412 44 H 7.148529 8.296894 3.768046 4.598902 6.604830 45 H 7.950791 6.661121 7.482115 9.248875 11.196746 46 H 5.533405 4.945399 4.345910 5.923669 9.468846 47 H 9.689001 8.460571 8.859099 10.691148 13.301384 48 H 7.840508 7.199171 6.449666 8.003789 11.902848 41 42 43 44 45 41 H 0.000000 42 H 6.127885 0.000000 43 H 10.431209 7.513228 0.000000 44 H 5.502919 4.168881 9.341044 0.000000 45 H 11.600609 9.310715 2.267076 10.393027 0.000000 46 H 8.400488 8.022751 4.774062 7.655223 4.295411 47 H 13.147655 11.271473 4.702740 11.667829 2.461254 48 H 10.446539 10.255953 6.322285 9.330742 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6613518345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2089. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000746 -0.000003158 -0.000002006 2 9 0.000000510 -0.000002417 -0.000000129 3 9 -0.000000269 0.000001277 0.000000635 4 8 -0.000000316 0.000001407 0.000000651 5 7 0.000000104 -0.000001113 0.000003095 6 7 0.000000124 -0.000000176 -0.000001532 7 7 -0.000000355 0.000000200 0.000003980 8 7 -0.000000042 -0.000001182 0.000005311 9 7 -0.000000428 0.000002763 -0.000001134 10 6 -0.000000008 0.000000011 0.000000265 11 6 0.000000235 -0.000000455 -0.000001547 12 6 0.000000161 -0.000001403 0.000001495 13 6 -0.000000048 0.000000347 0.000000349 14 6 -0.000000038 0.000001031 -0.000002736 15 6 0.000000306 -0.000001100 -0.000001646 16 6 0.000000129 -0.000000891 0.000000186 17 6 -0.000000449 0.000001926 0.000000630 18 6 0.000000362 -0.000001118 -0.000001686 19 6 0.000000105 -0.000000603 0.000000233 20 6 -0.000000516 0.000002251 0.000000763 21 6 0.000000144 -0.000002042 0.000003893 22 6 0.000000667 -0.000002771 -0.000001980 23 6 -0.000000243 0.000000995 0.000000520 24 6 0.000000123 -0.000000318 -0.000001573 25 6 -0.000000339 0.000000103 0.000005244 26 6 0.000000423 -0.000001128 -0.000001992 27 6 -0.000000161 0.000001358 -0.000001125 28 6 0.000000211 -0.000000297 -0.000002072 29 6 -0.000000210 0.000002122 -0.000000832 30 6 -0.000000057 0.000001306 -0.000001388 31 6 -0.000000709 0.000002004 -0.000001040 32 1 0.000000403 -0.000001428 -0.000001922 33 1 0.000000192 -0.000001446 0.000001581 34 1 0.000000470 -0.000002587 0.000001044 35 1 -0.000000258 0.000002008 -0.000002404 36 1 -0.000000153 0.000001481 -0.000002706 37 1 0.000000107 0.000000661 -0.000004025 38 1 -0.000000443 0.000001534 0.000001887 39 1 -0.000000647 0.000002907 0.000000815 40 1 0.000000317 -0.000001597 0.000000061 41 1 -0.000000764 0.000003479 0.000001002 42 1 0.000000432 -0.000003136 0.000003477 43 1 0.000000906 -0.000003751 -0.000002045 44 1 -0.000000594 0.000001036 0.000006231 45 1 0.000000625 -0.000002417 -0.000002406 46 1 -0.000000369 0.000001968 -0.000000741 47 1 0.000000297 -0.000001019 -0.000002188 48 1 -0.000000684 0.000003381 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000040 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -4.82D-11 DEPred=-3.12D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.70249348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71769 0.28231 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.839093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550574 2.613070 2 9 0 -3.555504 -0.924474 1.740383 3 9 0 -6.938742 -0.986775 -1.491314 4 8 0 -0.783486 0.306918 -1.221757 5 7 0 -2.203931 2.004670 0.784534 6 7 0 1.569240 -1.036892 0.238654 7 7 0 -1.994784 2.742629 -0.325254 8 7 0 -3.829896 3.466279 0.764782 9 7 0 8.696925 0.780207 -1.731225 10 6 0 -1.506684 -0.179448 -0.116636 11 6 0 -0.867549 -1.537794 0.291042 12 6 0 -1.387863 0.834098 1.047006 13 6 0 -2.976270 -0.397504 -0.489792 14 6 0 -0.783499 -2.491122 -0.903663 15 6 0 0.498763 -1.349442 0.899632 16 6 0 -3.934638 -0.764438 0.453139 17 6 0 -3.420286 -0.237490 -1.803047 18 6 0 2.669158 -0.932609 1.066612 19 6 0 -5.270056 -0.968562 0.152870 20 6 0 -4.752040 -0.433291 -2.158127 21 6 0 -3.306778 2.438576 1.412941 22 6 0 2.416283 -1.173663 2.389638 23 6 0 -5.651814 -0.795559 -1.168951 24 6 0 3.973949 -0.574157 0.479415 25 6 0 -2.993630 3.608027 -0.292585 26 6 0 5.158132 -0.666445 1.223075 27 6 0 4.034342 -0.131980 -0.848457 28 6 0 6.375400 -0.316963 0.660525 29 6 0 5.247161 0.218512 -1.422388 30 6 0 6.421049 0.127690 -0.666441 31 6 0 7.681717 0.489118 -1.256156 32 1 0 -1.519439 -1.969351 1.057740 33 1 0 -0.343552 1.144351 1.131930 34 1 0 -1.718971 0.407379 1.993637 35 1 0 -0.125217 -2.073280 -1.666052 36 1 0 -1.773573 -2.651029 -1.336565 37 1 0 -0.383528 -3.455343 -0.583037 38 1 0 -1.026600 1.241758 -1.341664 39 1 0 -2.695075 0.039454 -2.559117 40 1 0 -5.980300 -1.249122 0.920356 41 1 0 -5.093606 -0.310089 -3.178657 42 1 0 -3.674849 1.985521 2.323011 43 1 0 3.095589 -1.143326 3.228600 44 1 0 -3.115174 4.364799 -1.054173 45 1 0 5.135395 -1.025002 2.246338 46 1 0 3.117488 -0.064743 -1.421973 47 1 0 7.289602 -0.391582 1.238398 48 1 0 5.290828 0.562880 -2.449520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445123 0.000000 3 F 8.740840 4.679107 0.000000 4 O 4.531233 4.239656 6.295513 0.000000 5 N 4.975521 3.364562 6.045383 2.987512 0.000000 6 N 2.561245 5.341425 8.682227 3.077977 4.877079 7 N 5.885802 4.488914 6.301657 2.864201 1.349057 8 N 7.045066 4.506196 5.880866 4.817522 2.186425 9 N 9.345234 12.848347 15.737022 9.505880 11.254200 10 C 3.802587 2.863781 5.661164 1.407430 2.463460 11 C 2.834447 3.114779 6.351362 2.387172 3.818180 12 C 3.569813 2.876111 6.369530 2.406341 1.450895 13 C 4.990132 2.363660 4.129343 2.416668 2.826810 14 C 3.953224 4.138765 6.363600 2.816063 5.007971 15 C 1.744557 4.162276 7.820782 2.981272 4.309045 16 C 5.225257 1.351425 3.585384 3.725968 3.282244 17 C 6.219614 3.611942 3.610837 2.754450 3.633507 18 C 2.535012 6.261026 9.942719 4.323634 5.696857 19 C 6.536643 2.337056 2.342687 4.862691 4.317433 20 C 7.373750 4.107473 2.352159 4.144167 4.593012 21 C 5.820251 3.388095 5.775715 4.225234 1.341433 22 C 1.715280 6.012143 10.129817 5.047059 5.833055 23 C 7.480527 3.588225 1.340398 4.991880 4.852348 24 C 3.981054 7.642344 11.096885 5.128690 6.701466 25 C 7.009140 4.999222 6.173578 4.079880 2.086759 26 C 4.698481 8.732790 12.401809 6.498266 7.843924 27 C 4.972885 8.058281 11.025085 4.852159 6.793230 28 C 6.073749 10.007897 13.503534 7.428449 8.888773 29 C 6.290307 9.423187 12.245558 6.034631 7.973684 30 C 6.755954 10.316562 13.431547 7.228127 8.945315 31 C 8.189649 11.715486 14.696645 8.467233 10.207220 32 H 2.789398 2.388165 6.068936 3.304411 4.041784 33 H 3.266438 3.868706 7.410778 2.536666 2.078904 34 H 3.217486 2.282723 6.429196 3.350222 2.061178 35 H 4.400457 4.968945 6.901822 2.509195 5.191926 36 H 4.818612 3.952704 5.428872 3.121363 5.134180 37 H 3.891802 4.676003 7.063259 3.836996 5.915730 38 H 5.159604 4.537282 6.319983 0.973348 2.547325 39 H 6.418942 4.489454 4.494670 2.348242 3.909386 40 H 6.954109 2.580209 2.608369 5.832392 4.986640 41 H 8.326053 5.190393 2.590282 4.773604 5.423580 42 H 5.677804 2.970147 5.834091 4.872686 2.128585 43 H 2.451422 6.819070 11.090081 6.079153 6.630855 44 H 7.964991 5.998320 6.591670 4.683081 3.127525 45 H 4.424149 8.706194 12.639473 6.988193 8.073505 46 H 4.904781 7.434276 10.098649 3.923750 6.121164 47 H 6.774658 10.869787 14.500046 8.468471 9.801795 48 H 7.116450 9.900763 12.364545 6.202436 8.289106 6 7 8 9 10 6 N 0.000000 7 N 5.225422 0.000000 8 N 7.050250 2.253771 0.000000 9 N 7.614865 10.960862 13.052444 0.000000 10 C 3.212903 2.969899 4.411977 10.375041 0.000000 11 C 2.488290 4.469060 5.834438 10.046983 1.555569 12 C 3.591447 2.427744 3.601604 10.460613 1.547727 13 C 4.647699 3.294059 4.151079 11.797951 1.531821 14 C 2.992500 5.403140 6.896004 10.063046 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514790 4.082701 4.243472 12.911768 2.561604 17 C 5.450042 3.618983 4.525420 12.160085 2.551318 18 C 1.380655 6.098937 7.853600 6.862624 4.405109 19 C 6.840176 4.972821 4.702798 14.201570 3.854647 20 C 6.787303 4.587848 4.959878 13.510347 3.842455 21 C 6.101916 2.198886 1.322852 12.518980 3.526187 22 C 2.315797 6.493496 7.948834 7.761803 4.760203 23 C 7.360925 5.157952 5.022148 14.445951 4.320771 24 C 2.460633 6.875634 8.792415 5.387739 5.527062 25 C 6.532784 1.321996 1.355529 12.113436 4.072706 26 C 3.739847 8.073618 9.903236 4.831537 6.815553 27 C 2.842077 6.699812 8.797514 4.832293 5.589345 28 C 4.878057 8.966206 10.884478 3.509092 7.921498 29 C 4.226370 7.747299 9.885579 3.508811 6.890412 30 C 5.071045 8.819329 10.875498 2.595988 7.952708 31 C 6.474993 9.978956 12.060883 1.158047 9.282898 32 H 3.328711 4.933699 5.913553 10.941320 2.140811 33 H 3.035545 2.721111 4.204847 9.490021 2.159684 34 H 3.997276 3.302533 3.914455 11.068175 2.200610 35 H 2.751943 5.337228 7.093681 9.272369 2.809936 36 H 4.032512 5.492107 6.787163 11.025447 2.769146 37 H 3.215181 6.409170 7.848753 10.085279 3.494352 38 H 3.798425 2.055015 4.152599 9.742265 1.936750 39 H 5.212526 3.575990 4.907062 11.446038 2.725052 40 H 7.583226 5.776674 5.184925 15.052243 4.715167 41 H 7.523283 5.202278 5.604341 13.909082 4.717950 42 H 6.401562 3.226319 2.155171 13.074800 3.916620 43 H 3.358696 7.324098 8.676474 7.724947 5.770665 44 H 7.265906 2.101911 2.150991 12.362580 4.910845 45 H 4.092480 8.464489 10.136225 5.635982 7.100409 46 H 2.469783 5.934598 8.094205 5.651521 4.806249 47 H 5.842812 9.923109 11.779246 3.488884 8.902570 48 H 4.861663 7.895819 10.096984 3.487789 7.224927 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059864 0.000000 15 C 1.507536 2.889451 3.861675 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840837 4.494066 17 C 3.548586 3.660853 1.395490 3.583349 4.888748 18 C 3.670974 4.425049 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854240 5.829408 20 C 4.723095 4.816310 2.436797 4.643023 6.144929 21 C 4.797917 2.527943 3.431177 6.002958 5.393951 22 C 3.914108 4.506139 6.162236 4.777042 2.434727 23 C 5.056845 5.074202 2.788950 5.161957 6.512712 24 C 4.940059 5.572645 7.019695 5.312342 3.585327 25 C 5.598242 3.473855 4.010420 6.515958 6.180185 26 C 6.159282 6.718086 8.317135 6.569280 4.720256 27 C 5.225256 5.824636 7.024800 5.364717 4.127753 28 C 7.354404 7.857643 9.422497 7.643526 5.971436 29 C 6.588637 7.106363 8.299038 6.631746 5.513397 30 C 7.537524 8.025835 9.413641 7.669417 6.301427 31 C 8.921442 9.363805 10.722224 8.981423 7.721564 32 H 1.095001 2.806556 2.643466 2.158924 2.117173 33 H 2.859294 1.092727 3.455213 4.189732 2.642434 34 H 2.721662 1.089878 2.897595 4.203661 3.033416 35 H 2.160560 4.172266 3.510030 1.090488 2.737887 36 H 2.170087 4.239846 2.691074 1.092347 3.443576 37 H 2.162241 4.697343 4.010160 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766342 3.750261 39 H 3.735100 3.917191 2.133568 3.577494 4.908419 40 H 5.159418 5.044436 3.426072 5.645915 6.479873 41 H 5.604073 5.735672 3.423559 5.339431 6.999092 42 H 4.942021 2.860816 3.752157 6.229900 5.528745 43 H 4.948869 5.363851 7.158921 5.825759 3.494292 44 H 6.457710 4.456950 4.797640 7.243135 7.037787 45 H 6.334151 6.888218 8.583662 6.863331 4.839135 46 H 4.580919 5.215550 6.173620 4.623166 3.728006 47 H 8.291585 8.765689 10.410321 8.612285 6.866422 48 H 7.060391 7.543485 8.550309 6.972378 6.151235 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634361 6.767530 0.000000 19 C 1.383897 2.789575 7.991705 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402164 4.185306 6.869982 4.129265 4.805093 22 C 6.652194 7.247106 1.368375 8.007809 8.521453 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910919 7.745817 1.475049 9.258176 9.116982 25 C 4.534319 4.153496 7.384576 5.130859 4.785865 26 C 9.125835 9.106627 2.508050 10.487312 10.473700 27 C 8.099308 7.516239 2.484395 9.395443 8.888561 28 C 10.321827 10.101037 3.778909 11.674714 11.479471 29 C 9.422803 8.687777 3.763815 10.700581 10.047397 30 C 10.454167 9.913481 4.266660 11.770938 11.286175 31 C 11.808166 11.139188 5.704586 13.109485 12.500508 32 H 2.765962 3.846643 4.315004 3.985913 4.811548 33 H 4.123121 4.471002 3.659844 5.449165 5.722603 34 H 2.942017 4.210123 4.680879 4.229875 5.209931 35 H 4.551453 3.774436 4.071500 5.567607 4.933477 36 H 3.381193 2.958790 5.335362 4.156261 3.803234 37 H 4.574387 4.589651 4.290037 5.532070 5.540542 38 H 3.962679 2.851452 4.917956 5.012591 4.165490 39 H 3.355063 1.083638 6.547199 3.873177 2.148345 40 H 2.153589 3.872209 8.656484 1.082680 3.413394 41 H 3.839217 2.167389 8.869631 3.400558 1.083203 42 H 3.335593 4.693712 7.095100 3.997600 5.204958 43 H 7.567748 8.282187 2.213693 8.914857 9.544959 44 H 5.408565 4.672790 8.125193 5.877517 5.188421 45 H 9.249267 9.498282 2.735437 10.614104 10.840240 46 H 7.330627 6.551148 2.673433 8.581837 7.912473 47 H 11.257851 11.134443 4.655182 12.619678 12.511565 48 H 9.761989 8.771661 4.633878 10.984081 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837809 0.000000 23 C 4.756573 8.826137 0.000000 24 C 7.934546 2.536668 9.768390 0.000000 25 C 2.091530 7.702339 5.217809 8.162953 0.000000 26 C 9.018420 3.022561 11.072190 1.401369 9.328427 27 C 8.100230 3.766759 9.714147 1.400860 7.980541 28 C 10.094737 4.404359 12.174971 2.421965 10.202582 29 C 9.281038 4.948087 10.948983 2.422033 8.981977 30 C 10.212475 5.203008 12.118536 2.791750 10.044337 31 C 11.474820 6.616755 13.395560 4.229692 11.163292 32 H 4.769756 4.230481 4.838643 5.697222 5.924843 33 H 3.245719 3.817291 6.102044 4.692533 3.888683 34 H 2.642745 4.444866 5.188090 5.972071 4.134696 35 H 6.321343 4.870026 5.694116 4.863493 6.510872 36 H 5.984528 5.798456 4.302513 6.375359 6.461750 37 H 6.875144 4.677798 5.930648 5.330821 7.535794 38 H 3.770867 5.622304 5.056985 5.623110 3.251001 39 H 4.680514 7.217188 3.372257 7.354256 4.238044 40 H 4.581427 8.524499 2.163060 9.986846 5.829522 41 H 5.641869 9.388828 2.141541 9.781195 5.300090 42 H 1.081185 6.861980 4.882274 8.273748 3.152447 43 H 7.557575 1.079923 9.796757 2.941681 8.488385 44 H 3.135873 8.551690 5.751261 8.775012 1.080506 45 H 9.163035 2.726941 11.317275 2.161998 9.694954 46 H 7.454834 4.031100 8.803339 2.146696 7.218762 47 H 10.969208 5.068160 13.169615 3.406309 11.139373 48 H 9.610186 5.890335 11.100749 3.406711 9.086118 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805501 6.152560 8.075682 7.531577 8.391765 33 H 5.792738 4.971610 6.892168 6.215931 7.073017 34 H 7.002957 6.439644 8.235333 7.760922 8.568207 35 H 6.183851 4.662514 7.124299 5.845864 6.978330 36 H 7.651070 6.349467 8.708731 7.585008 8.678835 37 H 6.461423 5.534687 7.555063 6.775425 7.690732 38 H 6.962042 5.267213 7.824830 6.357171 7.560724 39 H 8.745063 6.945559 9.631544 8.025168 9.310946 40 H 11.157770 10.230824 12.393537 11.562798 12.578037 41 H 11.162454 9.422366 12.094522 10.502160 11.793649 42 H 9.287859 8.600793 10.443792 9.836290 10.691843 43 H 2.916098 4.304238 4.246769 5.302410 5.276884 44 H 9.947204 8.448604 10.720544 9.341088 10.442365 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398644 3.329167 0.000000 34 H 9.946897 2.562140 1.782539 0.000000 35 H 8.226914 3.061649 4.269604 4.699686 0.000000 36 H 9.963408 2.502392 4.747982 4.521846 1.777480 37 H 9.003335 2.488094 4.909164 4.831488 1.774752 38 H 8.741198 4.038719 2.568016 3.507107 3.450680 39 H 10.467937 4.301055 4.513788 4.670730 3.444616 40 H 13.943077 4.520718 6.127512 4.696260 6.453739 41 H 12.943864 5.785749 6.577201 6.217359 5.484679 42 H 12.000885 4.678431 3.636451 2.534655 6.707188 43 H 6.618948 5.166568 4.632190 5.206708 5.932623 44 H 11.473210 6.864984 4.778307 5.186492 7.124823 45 H 4.587350 6.825787 5.997238 7.006990 6.639256 46 H 4.600700 5.592638 4.468012 5.939750 3.822164 47 H 2.674357 8.951044 7.786878 9.075412 8.139009 48 H 2.673182 8.068011 6.701577 8.300790 6.074267 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963809 4.801230 0.000000 39 H 3.095561 4.632683 2.389882 0.000000 40 H 4.975499 6.200924 5.988353 4.955792 0.000000 41 H 4.460485 6.230145 4.724756 2.501792 4.297665 42 H 6.205235 6.991488 4.582166 5.346242 4.212537 43 H 6.842707 5.654932 6.600634 8.272147 9.365412 44 H 7.148530 8.296896 3.768047 4.598907 6.604833 45 H 7.950786 6.661113 7.482121 9.248877 11.196747 46 H 5.533413 4.945412 4.345901 5.923668 9.468845 47 H 9.688998 8.460566 8.859104 10.691149 13.301384 48 H 7.840514 7.199181 6.449660 8.003789 11.902847 41 42 43 44 45 41 H 0.000000 42 H 6.127892 0.000000 43 H 10.431210 7.513228 0.000000 44 H 5.502927 4.168881 9.341046 0.000000 45 H 11.600609 9.310721 2.267079 10.393037 0.000000 46 H 8.400488 8.022738 4.774060 7.655207 4.295411 47 H 13.147656 11.271476 4.702740 11.667835 2.461255 48 H 10.446540 10.255941 6.322283 9.330726 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611867955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3373 2812. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003162 -0.000001986 2 9 0.000000538 -0.000002427 -0.000000109 3 9 -0.000000270 0.000001288 0.000000638 4 8 -0.000000311 0.000001429 0.000000687 5 7 0.000000098 -0.000001174 0.000003126 6 7 0.000000116 -0.000000165 -0.000001519 7 7 -0.000000258 0.000000343 0.000003937 8 7 -0.000000054 -0.000001293 0.000005325 9 7 -0.000000528 0.000002747 -0.000001087 10 6 -0.000000013 0.000000026 0.000000231 11 6 0.000000220 -0.000000422 -0.000001556 12 6 0.000000218 -0.000001480 0.000001479 13 6 -0.000000014 0.000000374 0.000000380 14 6 -0.000000030 0.000001034 -0.000002730 15 6 0.000000332 -0.000001122 -0.000001680 16 6 0.000000083 -0.000000889 0.000000176 17 6 -0.000000488 0.000001914 0.000000580 18 6 0.000000398 -0.000001116 -0.000001742 19 6 0.000000083 -0.000000605 0.000000195 20 6 -0.000000531 0.000002251 0.000000794 21 6 0.000000032 -0.000001937 0.000003917 22 6 0.000000675 -0.000002770 -0.000001954 23 6 -0.000000220 0.000000986 0.000000525 24 6 0.000000154 -0.000000313 -0.000001584 25 6 -0.000000328 0.000000037 0.000005233 26 6 0.000000276 -0.000001115 -0.000002007 27 6 -0.000000202 0.000001286 -0.000001016 28 6 0.000000160 -0.000000374 -0.000001768 29 6 -0.000000482 0.000002093 -0.000000993 30 6 -0.000000202 0.000001278 -0.000001340 31 6 -0.000000188 0.000002132 -0.000001279 32 1 0.000000383 -0.000001430 -0.000001900 33 1 0.000000200 -0.000001430 0.000001577 34 1 0.000000459 -0.000002586 0.000001050 35 1 -0.000000264 0.000002003 -0.000002400 36 1 -0.000000144 0.000001478 -0.000002701 37 1 0.000000109 0.000000661 -0.000004029 38 1 -0.000000441 0.000001541 0.000001883 39 1 -0.000000638 0.000002916 0.000000831 40 1 0.000000327 -0.000001597 0.000000066 41 1 -0.000000757 0.000003488 0.000001004 42 1 0.000000435 -0.000003157 0.000003447 43 1 0.000000885 -0.000003744 -0.000002046 44 1 -0.000000598 0.000001031 0.000006231 45 1 0.000000646 -0.000002356 -0.000002415 46 1 -0.000000331 0.000001937 -0.000000759 47 1 0.000000357 -0.000000967 -0.000002164 48 1 -0.000000644 0.000003360 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000034 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=-4.84D-12 R= 3.48D+00 Trust test= 3.48D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.87945597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 -0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 -0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92504 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21849 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10964 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 -0.00000 0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 -0.00000 0.00000 0.00000 0.00000 2.10049 A82 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 0.00000 0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D3 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12661 -0.00000 0.00000 0.00001 0.00001 3.12661 D5 -2.90018 0.00000 0.00000 -0.00000 -0.00000 -2.90019 D6 -0.82132 -0.00000 0.00000 -0.00000 -0.00000 -0.82132 D7 1.30076 -0.00000 0.00000 -0.00000 -0.00000 1.30076 D8 3.02896 -0.00000 0.00000 -0.00002 -0.00002 3.02893 D9 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D10 -1.01987 -0.00000 0.00000 -0.00001 -0.00001 -1.01988 D11 1.05748 -0.00000 0.00000 -0.00001 -0.00001 1.05746 D12 3.12683 -0.00000 0.00000 -0.00001 -0.00001 3.12682 D13 1.96648 -0.00000 0.00000 -0.00004 -0.00004 1.96645 D14 -2.23935 -0.00000 0.00000 -0.00004 -0.00004 -2.23939 D15 -0.17000 -0.00000 0.00000 -0.00004 -0.00004 -0.17004 D16 -0.01983 0.00000 0.00000 -0.00001 -0.00001 -0.01984 D17 3.12895 -0.00000 0.00000 0.00000 0.00000 3.12895 D18 -3.01907 0.00000 0.00000 0.00002 0.00002 -3.01905 D19 0.12971 0.00000 0.00000 0.00003 0.00003 0.12974 D20 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00406 0.00000 0.00000 0.00001 0.00001 -0.00405 D25 3.13231 0.00000 0.00000 -0.00000 -0.00000 3.13231 D26 0.01601 -0.00000 0.00000 0.00001 0.00001 0.01601 D27 -3.13318 0.00000 0.00000 0.00000 0.00000 -3.13318 D28 -0.00732 -0.00000 0.00000 -0.00001 -0.00001 -0.00733 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92887 -0.00000 0.00000 -0.00000 -0.00000 -0.92888 D31 1.22447 -0.00000 0.00000 -0.00000 -0.00000 1.22447 D32 -3.00920 -0.00000 0.00000 -0.00000 -0.00000 -3.00921 D33 -2.99496 -0.00000 0.00000 -0.00000 -0.00000 -2.99496 D34 -0.84161 -0.00000 0.00000 -0.00000 -0.00000 -0.84161 D35 1.20790 -0.00000 0.00000 -0.00000 -0.00000 1.20790 D36 1.16507 0.00000 0.00000 -0.00000 -0.00000 1.16506 D37 -2.96477 0.00000 0.00000 -0.00000 -0.00000 -2.96477 D38 -0.91526 -0.00000 0.00000 -0.00000 -0.00000 -0.91526 D39 1.29053 0.00000 0.00000 0.00000 0.00000 1.29054 D40 -0.78989 -0.00000 0.00000 0.00001 0.00001 -0.78989 D41 -2.90117 -0.00000 0.00000 0.00001 0.00001 -2.90116 D42 -2.94490 0.00000 0.00000 0.00000 0.00000 -2.94490 D43 1.25786 0.00000 0.00000 0.00001 0.00001 1.25787 D44 -0.85342 -0.00000 0.00000 0.00001 0.00001 -0.85341 D45 -0.83210 0.00000 0.00000 0.00000 0.00000 -0.83210 D46 -2.91253 0.00000 0.00000 0.00001 0.00001 -2.91252 D47 1.25938 -0.00000 0.00000 0.00001 0.00001 1.25939 D48 -3.04268 0.00000 0.00000 0.00000 0.00000 -3.04268 D49 0.10015 -0.00000 0.00000 0.00000 0.00000 0.10015 D50 1.18218 -0.00000 0.00000 -0.00000 -0.00000 1.18218 D51 -1.95817 -0.00000 0.00000 0.00000 0.00000 -1.95817 D52 -0.93663 0.00000 0.00000 -0.00000 -0.00000 -0.93663 D53 2.20620 0.00000 0.00000 -0.00000 -0.00000 2.20620 D54 1.10610 -0.00000 0.00000 -0.00000 -0.00000 1.10609 D55 -0.99505 -0.00000 0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08737 -0.00000 0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 0.00000 0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 0.00000 0.00000 -0.00000 -0.00000 3.11899 D59 1.02667 0.00000 0.00000 -0.00000 -0.00000 1.02667 D60 -3.12888 -0.00000 0.00000 -0.00000 -0.00000 -3.12888 D61 1.05316 -0.00000 0.00000 -0.00000 -0.00000 1.05315 D62 -1.03916 -0.00000 0.00000 -0.00000 -0.00000 -1.03916 D63 1.86193 -0.00000 0.00000 -0.00001 -0.00001 1.86192 D64 -1.28301 -0.00000 0.00000 -0.00000 -0.00000 -1.28301 D65 -2.25661 -0.00000 0.00000 -0.00001 -0.00001 -2.25662 D66 0.88164 -0.00000 0.00000 -0.00000 -0.00000 0.88164 D67 -0.17296 -0.00000 0.00000 -0.00001 -0.00001 -0.17297 D68 2.96529 0.00000 0.00000 -0.00000 -0.00000 2.96529 D69 0.00760 -0.00000 0.00000 0.00000 0.00000 0.00760 D70 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D71 -3.13517 -0.00000 0.00000 0.00000 0.00000 -3.13517 D72 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D74 0.00766 0.00000 0.00000 0.00000 0.00000 0.00766 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13276 -0.00000 0.00000 0.00000 0.00000 -3.13276 D77 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D78 -0.00401 0.00000 0.00000 -0.00000 -0.00000 -0.00401 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12663 -0.00000 0.00000 -0.00001 -0.00001 -3.12664 D87 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95707 -0.00000 0.00000 -0.00006 -0.00006 -2.95713 D90 0.18460 -0.00000 0.00000 -0.00006 -0.00006 0.18453 D91 0.19268 -0.00000 0.00000 -0.00007 -0.00007 0.19262 D92 -2.94884 -0.00000 0.00000 -0.00007 -0.00007 -2.94891 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 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00069 D99 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 0.00000 -0.00001 -0.00001 0.02108 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 -0.00000 0.00000 -0.00001 -0.00001 -3.12059 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 0.00001 0.00001 3.12437 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000259 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.318055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757909 -1.550579 2.613067 2 9 0 -3.555503 -0.924482 1.740377 3 9 0 -6.938738 -0.986750 -1.491324 4 8 0 -0.783479 0.306932 -1.221745 5 7 0 -2.203929 2.004666 0.784558 6 7 0 1.569241 -1.036895 0.238651 7 7 0 -1.994774 2.742640 -0.325218 8 7 0 -3.829920 3.466245 0.764790 9 7 0 8.696925 0.780198 -1.731235 10 6 0 -1.506681 -0.179444 -0.116631 11 6 0 -0.867548 -1.537793 0.291037 12 6 0 -1.387858 0.834093 1.047020 13 6 0 -2.976266 -0.397494 -0.489791 14 6 0 -0.783500 -2.491113 -0.903675 15 6 0 0.498764 -1.349447 0.899628 16 6 0 -3.934636 -0.764435 0.453135 17 6 0 -3.420280 -0.237468 -1.803046 18 6 0 2.669159 -0.932613 1.066609 19 6 0 -5.270054 -0.968554 0.152862 20 6 0 -4.752034 -0.433263 -2.158129 21 6 0 -3.306799 2.438543 1.412947 22 6 0 2.416282 -1.173670 2.389634 23 6 0 -5.651810 -0.795539 -1.168957 24 6 0 3.973950 -0.574160 0.479412 25 6 0 -2.993640 3.608015 -0.292563 26 6 0 5.158124 -0.666376 1.223095 27 6 0 4.034351 -0.132057 -0.848483 28 6 0 6.375392 -0.316896 0.660542 29 6 0 5.247169 0.218432 -1.422418 30 6 0 6.421049 0.127682 -0.666449 31 6 0 7.681716 0.489109 -1.256166 32 1 0 -1.519439 -1.969355 1.057731 33 1 0 -0.343548 1.144346 1.131941 34 1 0 -1.718962 0.407367 1.993651 35 1 0 -0.125220 -2.073266 -1.666063 36 1 0 -1.773575 -2.651019 -1.336576 37 1 0 -0.383527 -3.455336 -0.583056 38 1 0 -1.026592 1.241772 -1.341646 39 1 0 -2.695068 0.039482 -2.559114 40 1 0 -5.980301 -1.249120 0.920345 41 1 0 -5.093598 -0.310052 -3.178659 42 1 0 -3.674875 1.985473 2.323006 43 1 0 3.095586 -1.143340 3.228598 44 1 0 -3.115182 4.364794 -1.054145 45 1 0 5.135382 -1.024870 2.246380 46 1 0 3.117504 -0.064874 -1.422016 47 1 0 7.289587 -0.391457 1.238433 48 1 0 5.290843 0.562743 -2.449569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445122 0.000000 3 F 8.740841 4.679108 0.000000 4 O 4.531225 4.239654 6.295514 0.000000 5 N 4.975509 3.364557 6.045380 2.987512 0.000000 6 N 2.561245 5.341424 8.682224 3.077973 4.877080 7 N 5.885790 4.488913 6.301660 2.864205 1.349058 8 N 7.045058 4.506169 5.880813 4.817509 2.186425 9 N 9.345236 12.848346 15.737014 9.505873 11.254205 10 C 3.802582 2.863779 5.661163 1.407430 2.463459 11 C 2.834448 3.114777 6.351362 2.387172 3.818179 12 C 3.569801 2.876110 6.369530 2.406339 1.450895 13 C 4.990130 2.363659 4.129343 2.416668 2.826808 14 C 3.953229 4.138761 6.363599 2.816065 5.007971 15 C 1.744558 4.162275 7.820781 2.981268 4.309044 16 C 5.225257 1.351425 3.585383 3.725968 3.282241 17 C 6.219612 3.611941 3.610837 2.754451 3.633506 18 C 2.535012 6.261026 9.942717 4.323626 5.696854 19 C 6.536643 2.337056 2.342687 4.862691 4.317430 20 C 7.373749 4.107473 2.352158 4.144168 4.593010 21 C 5.820244 3.388067 5.775673 4.225223 1.341434 22 C 1.715279 6.012141 10.129816 5.047050 5.833047 23 C 7.480528 3.588225 1.340397 4.991881 4.852345 24 C 3.981054 7.642343 11.096881 5.128683 6.701465 25 C 7.009130 4.999207 6.173548 4.079870 2.086760 26 C 4.698481 8.732782 12.401805 6.498247 7.843889 27 C 4.972887 8.058288 11.025081 4.852166 6.793271 28 C 6.073750 10.007890 13.503528 7.428431 8.888744 29 C 6.290310 9.423193 12.245552 6.034635 7.973722 30 C 6.755955 10.316562 13.431540 7.228119 8.945319 31 C 8.189651 11.715485 14.696637 8.467225 10.207225 32 H 2.789401 2.388162 6.068936 3.304411 4.041780 33 H 3.266430 3.868707 7.410777 2.536659 2.078903 34 H 3.217471 2.282729 6.429204 3.350222 2.061179 35 H 4.400462 4.968941 6.901817 2.509195 5.191926 36 H 4.818615 3.952700 5.428871 3.121369 5.134180 37 H 3.891809 4.676002 7.063261 3.836996 5.915729 38 H 5.159595 4.537280 6.319982 0.973348 2.547327 39 H 6.418941 4.489454 4.494670 2.348246 3.909387 40 H 6.954111 2.580211 2.608368 5.832392 4.986636 41 H 8.326051 5.190393 2.590282 4.773606 5.423578 42 H 5.677797 2.970109 5.834040 4.872672 2.128585 43 H 2.451419 6.819068 11.090078 6.079144 6.630847 44 H 7.964981 5.998306 6.591640 4.683073 3.127526 45 H 4.424149 8.706181 12.639472 6.988168 8.073443 46 H 4.904783 7.434290 10.098646 3.923775 6.121242 47 H 6.774658 10.869776 14.500040 8.468448 9.801747 48 H 7.116453 9.900774 12.364538 6.202449 8.289169 6 7 8 9 10 6 N 0.000000 7 N 5.225422 0.000000 8 N 7.050250 2.253771 0.000000 9 N 7.614864 10.960862 13.052465 0.000000 10 C 3.212902 2.969902 4.411960 10.375039 0.000000 11 C 2.488289 4.469063 5.834423 10.046980 1.555570 12 C 3.591447 2.427743 3.601603 10.460615 1.547727 13 C 4.647697 3.294063 4.151046 11.797945 1.531821 14 C 2.992498 5.403144 6.895982 10.063040 2.546810 15 C 1.296341 4.946025 6.476618 8.869424 2.534462 16 C 5.514788 4.082703 4.243436 12.911765 2.561603 17 C 5.450039 3.618989 4.525381 12.160076 2.551318 18 C 1.380655 6.098930 7.853603 6.862625 4.405106 19 C 6.840174 4.972824 4.702753 14.201565 3.854647 20 C 6.787300 4.587854 4.959830 13.510337 3.842454 21 C 6.101917 2.198886 1.322851 12.519000 3.526172 22 C 2.315797 6.493484 7.948835 7.761807 4.760198 23 C 7.360923 5.157956 5.022097 14.445944 4.320771 24 C 2.460633 6.875628 8.792423 5.387740 5.527059 25 C 6.532783 1.321996 1.355529 12.113448 4.072695 26 C 3.739852 8.073575 9.903209 4.831537 6.815540 27 C 2.842070 6.699853 8.797567 4.832293 5.589354 28 C 4.878061 8.966168 10.884458 3.509092 7.921487 29 C 4.226365 7.747337 9.885633 3.508812 6.890419 30 C 5.071044 8.819327 10.875515 2.595989 7.952705 31 C 6.474992 9.978955 12.060903 1.158047 9.282895 32 H 3.328711 4.933699 5.913534 10.941319 2.140811 33 H 3.035546 2.721104 4.204855 9.490023 2.159682 34 H 3.997273 3.302533 3.914458 11.068174 2.200613 35 H 2.751944 5.337232 7.093661 9.272364 2.809935 36 H 4.032512 5.492115 6.787136 11.025441 2.769148 37 H 3.215177 6.409173 7.848733 10.085269 3.494352 38 H 3.798422 2.055020 4.152590 9.742259 1.936750 39 H 5.212524 3.575998 4.907029 11.446028 2.725054 40 H 7.583226 5.776677 5.184882 15.052241 4.715167 41 H 7.523279 5.202284 5.604292 13.909069 4.717950 42 H 6.401562 3.226319 2.155171 13.074823 3.916601 43 H 3.358697 7.324085 8.676478 7.724955 5.770660 44 H 7.265905 2.101911 2.150991 12.362591 4.910835 45 H 4.092491 8.464418 10.136166 5.635981 7.100392 46 H 2.469769 5.934685 8.094296 5.651522 4.806271 47 H 5.842817 9.923051 11.779204 3.488883 8.902554 48 H 4.861655 7.895887 10.097067 3.487790 7.224941 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521242 2.530145 0.000000 14 C 1.530757 3.902237 3.059863 0.000000 15 C 1.507536 2.889449 3.861674 2.489880 0.000000 16 C 3.167236 3.064974 1.393638 3.840834 4.494065 17 C 3.548586 3.660854 1.395491 3.583349 4.888747 18 C 3.670975 4.425045 5.880438 4.269870 2.216360 19 C 4.441304 4.372699 2.449608 4.854238 5.829408 20 C 4.723095 4.816311 2.436798 4.643023 6.144928 21 C 4.797903 2.527943 3.431147 6.002939 5.393948 22 C 3.914108 4.506130 6.162233 4.777043 2.434727 23 C 5.056845 5.074203 2.788950 5.161956 6.512712 24 C 4.940059 5.572642 7.019691 5.312341 3.585327 25 C 5.598232 3.473854 4.010400 6.515945 6.180181 26 C 6.159288 6.718057 8.317125 6.569300 4.720260 27 C 5.225248 5.824666 7.024803 5.364687 4.127749 28 C 7.354407 7.857620 9.422487 7.643541 5.971439 29 C 6.588629 7.106389 8.299039 6.631719 5.513393 30 C 7.537522 8.025835 9.413636 7.669412 6.301426 31 C 8.921440 9.363806 10.722219 8.981417 7.721564 32 H 1.095001 2.806555 2.643466 2.158924 2.117174 33 H 2.859295 1.092727 3.455212 4.189731 2.642435 34 H 2.721663 1.089878 2.897602 4.203661 3.033412 35 H 2.160560 4.172267 3.510026 1.090488 2.737889 36 H 2.170087 4.239848 2.691074 1.092347 3.443576 37 H 2.162241 4.697343 4.010161 1.092017 2.722417 38 H 3.227527 2.449988 2.685903 3.766343 3.750258 39 H 3.735102 3.917194 2.133569 3.577496 4.908419 40 H 5.159418 5.044437 3.426073 5.645913 6.479874 41 H 5.604073 5.735673 3.423559 5.339431 6.999091 42 H 4.942003 2.860815 3.752122 6.229875 5.528740 43 H 4.948868 5.363842 7.158917 5.825760 3.494291 44 H 6.457701 4.456948 4.797622 7.243123 7.037782 45 H 6.334163 6.888169 8.583651 6.863372 4.839145 46 H 4.580904 5.215608 6.173629 4.623109 3.727997 47 H 8.291592 8.765653 10.410308 8.612311 6.866426 48 H 7.060380 7.543528 8.550314 6.972335 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634360 6.767526 0.000000 19 C 1.383897 2.789575 7.991704 0.000000 20 C 2.756177 1.392117 8.106935 2.428078 0.000000 21 C 3.402129 4.185274 6.869986 4.129225 4.805055 22 C 6.652192 7.247102 1.368375 8.007808 8.521450 23 C 2.362380 2.386051 8.617138 1.386679 1.385388 24 C 7.910918 7.745812 1.475049 9.258174 9.116977 25 C 4.534298 4.153471 7.384575 5.130834 4.785835 26 C 9.125828 9.106618 2.508050 10.487307 10.473693 27 C 8.099312 7.516237 2.484395 9.395444 8.888557 28 C 10.321820 10.101027 3.778910 11.674708 11.479462 29 C 9.422806 8.687773 3.763815 10.700581 10.047390 30 C 10.454164 9.913472 4.266661 11.770934 11.286166 31 C 11.808163 11.139179 5.704586 13.109481 12.500498 32 H 2.765962 3.846644 4.315005 3.985913 4.811549 33 H 4.123121 4.470999 3.659840 5.449165 5.722600 34 H 2.942026 4.210130 4.680871 4.229884 5.209938 35 H 4.551449 3.774432 4.071503 5.567602 4.933472 36 H 3.381190 2.958793 5.335363 4.156258 3.803237 37 H 4.574387 4.589653 4.290037 5.532071 5.540544 38 H 3.962678 2.851452 4.917949 5.012591 4.165489 39 H 3.355063 1.083638 6.547196 3.873177 2.148344 40 H 2.153590 3.872209 8.656484 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335549 4.693676 7.095106 3.997549 5.204914 43 H 7.567746 8.282183 2.213694 8.914855 9.544956 44 H 5.408547 4.672767 8.125190 5.877494 5.188392 45 H 9.249258 9.498273 2.735439 10.614098 10.840234 46 H 7.330637 6.551151 2.673432 8.581841 7.912471 47 H 11.257840 11.134430 4.655183 12.619670 12.511555 48 H 9.761995 8.771658 4.633878 10.984083 10.096353 21 22 23 24 25 21 C 0.000000 22 C 6.837811 0.000000 23 C 4.756531 8.826135 0.000000 24 C 7.934555 2.536669 9.768387 0.000000 25 C 2.091530 7.702334 5.217780 8.162955 0.000000 26 C 9.018397 3.022558 11.072184 1.401369 9.328392 27 C 8.100279 3.766764 9.714145 1.400860 7.980591 28 C 10.094720 4.404359 12.174964 2.421965 10.202553 29 C 9.281086 4.948092 10.948978 2.422034 8.982025 30 C 10.212492 5.203011 12.118530 2.791751 10.044345 31 C 11.474838 6.616758 13.395553 4.229693 11.163303 32 H 4.769738 4.230483 4.838644 5.697223 5.924831 33 H 3.245730 3.817284 6.102043 4.692531 3.888684 34 H 2.642748 4.444853 5.188099 5.972065 4.134698 35 H 6.321326 4.870029 5.694111 4.863494 6.510859 36 H 5.984504 5.798456 4.302512 6.375358 6.461736 37 H 6.875126 4.677800 5.930650 5.330818 7.535782 38 H 3.770860 5.622295 5.056985 5.623103 3.250993 39 H 4.680489 7.217184 3.372256 7.354250 4.238022 40 H 4.581389 8.524500 2.163059 9.986846 5.829499 41 H 5.641832 9.388825 2.141541 9.781189 5.300059 42 H 1.081185 6.861984 4.882224 8.273759 3.152448 43 H 7.557580 1.079923 9.796755 2.941685 8.488382 44 H 3.135873 8.551684 5.751234 8.775013 1.080506 45 H 9.162983 2.726934 11.317271 2.161999 9.694888 46 H 7.454916 4.031107 8.803338 2.146695 7.218854 47 H 10.969172 5.068158 13.169607 3.406309 11.139321 48 H 9.610260 5.890341 11.100746 3.406712 9.086199 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385765 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407681 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455584 2.455183 1.437942 32 H 6.805509 6.152552 8.075688 7.531570 8.391765 33 H 5.792704 4.971648 6.892140 6.215962 7.073018 34 H 7.002927 6.439667 8.235308 7.760941 8.568204 35 H 6.183874 4.662484 7.124316 5.845837 6.978326 36 H 7.651089 6.349441 8.708746 7.584983 8.678831 37 H 6.461453 5.534643 7.555086 6.775385 7.690723 38 H 6.962014 5.267234 7.824805 6.357188 7.560717 39 H 8.745054 6.945557 9.631533 8.025163 9.310937 40 H 11.157766 10.230827 12.393533 11.562799 12.578035 41 H 11.162446 9.422359 12.094513 10.502150 11.793639 42 H 9.287841 8.600840 10.443781 9.836337 10.691862 43 H 2.916093 4.304249 4.246769 5.302422 5.276892 44 H 9.947165 8.448655 10.720511 9.341138 10.442372 45 H 1.084503 3.404051 2.133948 3.875355 3.386131 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398646 3.329168 0.000000 34 H 9.946896 2.562140 1.782539 0.000000 35 H 8.226909 3.061650 4.269604 4.699686 0.000000 36 H 9.963403 2.502390 4.747983 4.521848 1.777480 37 H 9.003325 2.488096 4.909164 4.831488 1.774752 38 H 8.741193 4.038719 2.568010 3.507109 3.450680 39 H 10.467927 4.301058 4.513785 4.670737 3.444613 40 H 13.943075 4.520719 6.127514 4.696269 6.453734 41 H 12.943852 5.785750 6.577197 6.217367 5.484674 42 H 12.000906 4.678407 3.636464 2.534658 6.707167 43 H 6.618956 5.166568 4.632184 5.206694 5.932627 44 H 11.473219 6.864973 4.778306 5.186494 7.124810 45 H 4.587349 6.825803 5.997178 7.006940 6.639297 46 H 4.600700 5.592623 4.468085 5.939797 3.822100 47 H 2.674356 8.951053 7.786834 9.075374 8.139037 48 H 2.673183 8.068000 6.701629 8.300825 6.074221 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801230 0.000000 39 H 3.095568 4.632686 2.389883 0.000000 40 H 4.975495 6.200926 5.988353 4.955792 0.000000 41 H 4.460488 6.230147 4.724755 2.501790 4.297664 42 H 6.205203 6.991465 4.582158 5.346214 4.212486 43 H 6.842707 5.654933 6.600625 8.272143 9.365412 44 H 7.148517 8.296884 3.768040 4.598886 6.604812 45 H 7.950824 6.661173 7.482080 9.248868 11.196743 46 H 5.533361 4.945331 4.345954 5.923671 9.468851 47 H 9.689023 8.460605 8.859067 10.691137 13.301379 48 H 7.840473 7.199118 6.449695 8.003786 11.902850 41 42 43 44 45 41 H 0.000000 42 H 6.127849 0.000000 43 H 10.431206 7.513236 0.000000 44 H 5.502897 4.168881 9.341042 0.000000 45 H 11.600605 9.310675 2.267058 10.392966 0.000000 46 H 8.400482 8.022813 4.774074 7.655303 4.295411 47 H 13.147646 11.271447 4.702736 11.667778 2.461253 48 H 10.446529 10.256010 6.322298 9.330812 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6626853170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2636. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2636. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3358 2814. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000539 -0.000003567 -0.000002357 2 9 0.000000375 -0.000002396 -0.000000204 3 9 -0.000000500 0.000001248 0.000000574 4 8 -0.000000436 0.000001344 0.000000415 5 7 -0.000000528 -0.000001200 0.000002900 6 7 0.000000290 -0.000000564 -0.000001274 7 7 -0.000000488 -0.000000547 0.000003282 8 7 -0.000000712 -0.000001943 0.000004374 9 7 -0.000000618 0.000002644 -0.000001069 10 6 0.000000391 -0.000000106 0.000000590 11 6 0.000000106 -0.000000249 -0.000001459 12 6 0.000000356 -0.000001084 0.000001357 13 6 -0.000000470 0.000000331 -0.000000055 14 6 -0.000000044 0.000000780 -0.000002848 15 6 0.000000358 -0.000000631 -0.000001513 16 6 0.000000425 -0.000000913 0.000000520 17 6 -0.000000395 0.000001984 0.000000749 18 6 0.000000055 -0.000001115 -0.000001793 19 6 -0.000000115 -0.000000576 -0.000000034 20 6 -0.000000628 0.000002187 0.000000716 21 6 0.000001181 -0.000001535 0.000004389 22 6 0.000000933 -0.000002486 -0.000001692 23 6 0.000000103 0.000001048 0.000000661 24 6 0.000000290 -0.000000435 -0.000001564 25 6 0.000000158 0.000001060 0.000006609 26 6 0.000000554 -0.000001000 -0.000002107 27 6 -0.000000276 0.000001411 -0.000001278 28 6 -0.000000139 -0.000000455 -0.000001749 29 6 -0.000000290 0.000002011 -0.000000651 30 6 -0.000000035 0.000001299 -0.000001539 31 6 -0.000000313 0.000002263 -0.000001239 32 1 0.000000493 -0.000001506 -0.000001901 33 1 0.000000159 -0.000001381 0.000001748 34 1 0.000000332 -0.000002657 0.000000944 35 1 -0.000000255 0.000002049 -0.000002357 36 1 -0.000000150 0.000001495 -0.000002710 37 1 0.000000087 0.000000681 -0.000004065 38 1 -0.000000439 0.000001628 0.000001947 39 1 -0.000000534 0.000002926 0.000000919 40 1 0.000000404 -0.000001614 0.000000168 41 1 -0.000000782 0.000003490 0.000000997 42 1 0.000000227 -0.000003122 0.000003423 43 1 0.000000980 -0.000003679 -0.000002150 44 1 -0.000000635 0.000000964 0.000006186 45 1 0.000000608 -0.000002440 -0.000002351 46 1 -0.000000297 0.000001958 -0.000000748 47 1 0.000000362 -0.000000999 -0.000002157 48 1 -0.000000688 0.000003399 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006609 RMS 0.000001731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000750 RMS 0.000000116 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= 3.59D-11 DEPred=-2.32D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.49337890D-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: 0.38793 0.61207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 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 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 -0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.483903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550580 2.613068 2 9 0 -3.555505 -0.924482 1.740380 3 9 0 -6.938741 -0.986764 -1.491320 4 8 0 -0.783483 0.306923 -1.221751 5 7 0 -2.203931 2.004667 0.784544 6 7 0 1.569240 -1.036893 0.238653 7 7 0 -1.994779 2.742633 -0.325239 8 7 0 -3.829903 3.466269 0.764786 9 7 0 8.696924 0.780205 -1.731231 10 6 0 -1.506683 -0.179447 -0.116633 11 6 0 -0.867549 -1.537794 0.291041 12 6 0 -1.387863 0.834095 1.047013 13 6 0 -2.976269 -0.397501 -0.489792 14 6 0 -0.783499 -2.491119 -0.903667 15 6 0 0.498764 -1.349445 0.899631 16 6 0 -3.934637 -0.764439 0.453137 17 6 0 -3.420283 -0.237480 -1.803046 18 6 0 2.669159 -0.932611 1.066610 19 6 0 -5.270056 -0.968561 0.152865 20 6 0 -4.752038 -0.433278 -2.158128 21 6 0 -3.306786 2.438565 1.412944 22 6 0 2.416283 -1.173668 2.389636 23 6 0 -5.651813 -0.795550 -1.168955 24 6 0 3.973950 -0.574158 0.479413 25 6 0 -2.993630 3.608026 -0.292573 26 6 0 5.158128 -0.666412 1.223084 27 6 0 4.034346 -0.132017 -0.848470 28 6 0 6.375396 -0.316930 0.660533 29 6 0 5.247165 0.218474 -1.422403 30 6 0 6.421049 0.127687 -0.666445 31 6 0 7.681716 0.489116 -1.256161 32 1 0 -1.519438 -1.969354 1.057737 33 1 0 -0.343553 1.144348 1.131938 34 1 0 -1.718972 0.407372 1.993642 35 1 0 -0.125218 -2.073275 -1.666055 36 1 0 -1.773574 -2.651024 -1.336569 37 1 0 -0.383529 -3.455341 -0.583044 38 1 0 -1.026596 1.241764 -1.341655 39 1 0 -2.695072 0.039468 -2.559115 40 1 0 -5.980301 -1.249124 0.920350 41 1 0 -5.093603 -0.310071 -3.178658 42 1 0 -3.674861 1.985504 2.323009 43 1 0 3.095589 -1.143334 3.228598 44 1 0 -3.115171 4.364801 -1.054158 45 1 0 5.135389 -1.024939 2.246358 46 1 0 3.117496 -0.064806 -1.421994 47 1 0 7.289594 -0.391521 1.238414 48 1 0 5.290835 0.562816 -2.449544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531231 4.239656 6.295513 0.000000 5 N 4.975519 3.364563 6.045381 2.987512 0.000000 6 N 2.561245 5.341426 8.682227 3.077976 4.877080 7 N 5.885799 4.488917 6.301659 2.864203 1.349057 8 N 7.045066 4.506192 5.880849 4.817517 2.186425 9 N 9.345236 12.848348 15.737019 9.505877 11.254203 10 C 3.802585 2.863781 5.661164 1.407430 2.463459 11 C 2.834447 3.114778 6.351363 2.387172 3.818180 12 C 3.569811 2.876112 6.369529 2.406341 1.450895 13 C 4.990133 2.363660 4.129343 2.416668 2.826809 14 C 3.953225 4.138762 6.363601 2.816064 5.007971 15 C 1.744557 4.162276 7.820783 2.981270 4.309045 16 C 5.225259 1.351425 3.585384 3.725968 3.282244 17 C 6.219614 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261028 9.942720 4.323631 5.696857 19 C 6.536645 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144167 4.593010 21 C 5.820252 3.388090 5.775701 4.225230 1.341433 22 C 1.715280 6.012144 10.129818 5.047056 5.833054 23 C 7.480529 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642346 11.096884 5.128687 6.701467 25 C 7.009138 4.999223 6.173572 4.079877 2.086759 26 C 4.698481 8.732788 12.401808 6.498257 7.843908 27 C 4.972886 8.058286 11.025084 4.852163 6.793251 28 C 6.073749 10.007896 13.503532 7.428441 8.888760 29 C 6.290308 9.423191 12.245556 6.034634 7.973703 30 C 6.755955 10.316564 13.431545 7.228124 8.945318 31 C 8.189650 11.715487 14.696642 8.467230 10.207223 32 H 2.789399 2.388163 6.068938 3.304411 4.041783 33 H 3.266435 3.868706 7.410777 2.536666 2.078904 34 H 3.217486 2.282724 6.429195 3.350222 2.061178 35 H 4.400457 4.968943 6.901821 2.509196 5.191927 36 H 4.818613 3.952701 5.428872 3.121365 5.134179 37 H 3.891804 4.676000 7.063260 3.836997 5.915729 38 H 5.159601 4.537283 6.319983 0.973348 2.547324 39 H 6.418942 4.489454 4.494670 2.348243 3.909383 40 H 6.954112 2.580209 2.608369 5.832392 4.986639 41 H 8.326054 5.190393 2.590282 4.773604 5.423577 42 H 5.677806 2.970138 5.834071 4.872681 2.128586 43 H 2.451421 6.819072 11.090082 6.079150 6.630855 44 H 7.964989 5.998321 6.591665 4.683079 3.127525 45 H 4.424148 8.706189 12.639473 6.988182 8.073477 46 H 4.904783 7.434284 10.098648 3.923763 6.121202 47 H 6.774657 10.869783 14.500044 8.468460 9.801773 48 H 7.116451 9.900769 12.364543 6.202443 8.289136 6 7 8 9 10 6 N 0.000000 7 N 5.225422 0.000000 8 N 7.050251 2.253771 0.000000 9 N 7.614865 10.960860 13.052450 0.000000 10 C 3.212903 2.969901 4.411972 10.375040 0.000000 11 C 2.488290 4.469061 5.834434 10.046982 1.555569 12 C 3.591449 2.427744 3.601604 10.460616 1.547727 13 C 4.647699 3.294062 4.151069 11.797949 1.531821 14 C 2.992500 5.403142 6.895997 10.063044 2.546810 15 C 1.296341 4.946025 6.476622 8.869424 2.534463 16 C 5.514790 4.082704 4.243463 12.911768 2.561604 17 C 5.450041 3.618985 4.525407 12.160081 2.551318 18 C 1.380655 6.098933 7.853601 6.862624 4.405108 19 C 6.840176 4.972825 4.702786 14.201568 3.854647 20 C 6.787302 4.587850 4.959861 13.510343 3.842455 21 C 6.101918 2.198886 1.322852 12.518988 3.526183 22 C 2.315797 6.493492 7.948836 7.761805 4.760202 23 C 7.360925 5.157954 5.022132 14.445948 4.320771 24 C 2.460633 6.875631 8.792418 5.387739 5.527061 25 C 6.532783 1.321996 1.355529 12.113437 4.072704 26 C 3.739850 8.073597 9.903221 4.831538 6.815547 27 C 2.842074 6.699831 8.797538 4.832293 5.589350 28 C 4.878059 8.966187 10.884466 3.509093 7.921493 29 C 4.226368 7.747316 9.885603 3.508811 6.890416 30 C 5.071045 8.819327 10.875504 2.595989 7.952708 31 C 6.474993 9.978954 12.060889 1.158047 9.282897 32 H 3.328711 4.933700 5.913549 10.941320 2.140811 33 H 3.035547 2.721109 4.204849 9.490025 2.159684 34 H 3.997278 3.302533 3.914456 11.068179 2.200610 35 H 2.751943 5.337230 7.093676 9.272367 2.809936 36 H 4.032512 5.492109 6.787154 11.025445 2.769146 37 H 3.215181 6.409172 7.848747 10.085277 3.494352 38 H 3.798423 2.055016 4.152595 9.742261 1.936750 39 H 5.212525 3.575991 4.907048 11.446033 2.725052 40 H 7.583227 5.776678 5.184915 15.052242 4.715167 41 H 7.523282 5.202280 5.604323 13.909076 4.717950 42 H 6.401564 3.226319 2.155171 13.074811 3.916614 43 H 3.358696 7.324094 8.676477 7.724951 5.770664 44 H 7.265905 2.101911 2.150991 12.362579 4.910844 45 H 4.092485 8.464455 10.136196 5.635982 7.100401 46 H 2.469777 5.934639 8.094248 5.651522 4.806260 47 H 5.842814 9.923080 11.779223 3.488884 8.902563 48 H 4.861660 7.895850 10.097021 3.487790 7.224934 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889451 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840835 4.494066 17 C 3.548587 3.660852 1.395490 3.583350 4.888748 18 C 3.670975 4.425050 5.880441 4.269870 2.216359 19 C 4.441305 4.372698 2.449608 4.854239 5.829409 20 C 4.723096 4.816309 2.436798 4.643024 6.144930 21 C 4.797914 2.527942 3.431168 6.002953 5.393951 22 C 3.914108 4.506138 6.162236 4.777042 2.434727 23 C 5.056846 5.074201 2.788950 5.161957 6.512713 24 C 4.940059 5.572646 7.019694 5.312341 3.585327 25 C 5.598240 3.473855 4.010417 6.515955 6.180184 26 C 6.159285 6.718074 8.317131 6.569290 4.720258 27 C 5.225253 5.824653 7.024802 5.364703 4.127751 28 C 7.354405 7.857634 9.422493 7.643533 5.971437 29 C 6.588633 7.106377 8.299039 6.631734 5.513395 30 C 7.537524 8.025837 9.413639 7.669416 6.301427 31 C 8.921442 9.363807 10.722222 8.981421 7.721564 32 H 1.095001 2.806555 2.643467 2.158924 2.117173 33 H 2.859294 1.092727 3.455213 4.189733 2.642435 34 H 2.721662 1.089878 2.897595 4.203661 3.033417 35 H 2.160560 4.172267 3.510029 1.090488 2.737887 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766343 3.750259 39 H 3.735101 3.917190 2.133568 3.577497 4.908419 40 H 5.159418 5.044436 3.426072 5.645913 6.479874 41 H 5.604075 5.735671 3.423559 5.339433 6.999093 42 H 4.942016 2.860816 3.752145 6.229892 5.528746 43 H 4.948869 5.363850 7.158921 5.825759 3.494292 44 H 6.457709 4.456949 4.797638 7.243133 7.037785 45 H 6.334157 6.888197 8.583657 6.863350 4.839139 46 H 4.580913 5.215580 6.173625 4.623140 3.728002 47 H 8.291589 8.765674 10.410316 8.612298 6.866424 48 H 7.060386 7.543508 8.550312 6.972359 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634362 6.767529 0.000000 19 C 1.383897 2.789575 7.991705 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402155 4.185295 6.869985 4.129253 4.805079 22 C 6.652194 7.247106 1.368375 8.007810 8.521453 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910920 7.745815 1.475049 9.258176 9.116980 25 C 4.534317 4.153490 7.384575 5.130856 4.785857 26 C 9.125832 9.106623 2.508050 10.487311 10.473697 27 C 8.099311 7.516238 2.484395 9.395444 8.888560 28 C 10.321825 10.101033 3.778909 11.674712 11.479467 29 C 9.422806 8.687776 3.763815 10.700582 10.047394 30 C 10.454166 9.913477 4.266661 11.770937 11.286171 31 C 11.808165 11.139184 5.704586 13.109484 12.500504 32 H 2.765962 3.846645 4.315004 3.985914 4.811550 33 H 4.123121 4.471001 3.659844 5.449165 5.722602 34 H 2.942018 4.210123 4.680880 4.229875 5.209930 35 H 4.551451 3.774436 4.071500 5.567605 4.933477 36 H 3.381190 2.958792 5.335362 4.156259 3.803236 37 H 4.574385 4.589653 4.290038 5.532069 5.540544 38 H 3.962680 2.851453 4.917952 5.012592 4.165490 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656485 1.082680 3.413394 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335579 4.693697 7.095106 3.997583 5.204940 43 H 7.567749 8.282186 2.213693 8.914858 9.544959 44 H 5.408564 4.672785 8.125190 5.877515 5.188415 45 H 9.249263 9.498278 2.735437 10.614102 10.840238 46 H 7.330633 6.551150 2.673433 8.581840 7.912472 47 H 11.257846 11.134437 4.655182 12.619675 12.511560 48 H 9.761993 8.771660 4.633878 10.984082 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837812 0.000000 23 C 4.756559 8.826138 0.000000 24 C 7.934551 2.536669 9.768389 0.000000 25 C 2.091530 7.702337 5.217803 8.162952 0.000000 26 C 9.018409 3.022559 11.072188 1.401369 9.328408 27 C 8.100253 3.766762 9.714147 1.400860 7.980563 28 C 10.094728 4.404358 12.174968 2.421965 10.202565 29 C 9.281060 4.948090 10.948981 2.422034 8.981997 30 C 10.212482 5.203009 12.118534 2.791751 10.044337 31 C 11.474827 6.616756 13.395557 4.229693 11.163293 32 H 4.769751 4.230482 4.838645 5.697222 5.924841 33 H 3.245722 3.817289 6.102043 4.692535 3.888683 34 H 2.642746 4.444867 5.188090 5.972073 4.134697 35 H 6.321338 4.870026 5.694115 4.863492 6.510870 36 H 5.984520 5.798456 4.302512 6.375358 6.461747 37 H 6.875138 4.677800 5.930648 5.330821 7.535792 38 H 3.770864 5.622300 5.056985 5.623106 3.250998 39 H 4.680503 7.217186 3.372257 7.354253 4.238036 40 H 4.581417 8.524501 2.163060 9.986847 5.829519 41 H 5.641855 9.388828 2.141541 9.781193 5.300081 42 H 1.081185 6.861985 4.882254 8.273755 3.152447 43 H 7.557579 1.079923 9.796758 2.941683 8.488384 44 H 3.135873 8.551687 5.751257 8.775010 1.080506 45 H 9.163010 2.726937 11.317274 2.161998 9.694920 46 H 7.454873 4.031104 8.803339 2.146696 7.218804 47 H 10.969190 5.068158 13.169612 3.406309 11.139344 48 H 9.610220 5.890338 11.100748 3.406711 9.086153 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805504 6.152557 8.075685 7.531574 8.391765 33 H 5.792724 4.971632 6.892157 6.215950 7.073021 34 H 7.002948 6.439659 8.235326 7.760935 8.568211 35 H 6.183861 4.662499 7.124306 5.845851 6.978328 36 H 7.651079 6.349455 8.708738 7.584996 8.678833 37 H 6.461439 5.534668 7.555076 6.775408 7.690730 38 H 6.962028 5.267223 7.824817 6.357179 7.560720 39 H 8.745058 6.945558 9.631538 8.025166 9.310942 40 H 11.157769 10.230826 12.393536 11.562799 12.578037 41 H 11.162451 9.422363 12.094518 10.502156 11.793645 42 H 9.287852 8.600816 10.443787 9.836313 10.691853 43 H 2.916095 4.304243 4.246768 5.302416 5.276887 44 H 9.947181 8.448626 10.720524 9.341108 10.442363 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398648 3.329166 0.000000 34 H 9.946901 2.562139 1.782539 0.000000 35 H 8.226912 3.061649 4.269606 4.699686 0.000000 36 H 9.963406 2.502392 4.747983 4.521845 1.777480 37 H 9.003333 2.488094 4.909165 4.831488 1.774752 38 H 8.741195 4.038719 2.568015 3.507107 3.450681 39 H 10.467932 4.301057 4.513787 4.670730 3.444617 40 H 13.943077 4.520719 6.127512 4.696260 6.453737 41 H 12.943858 5.785752 6.577199 6.217359 5.484680 42 H 12.000895 4.678425 3.636455 2.534656 6.707182 43 H 6.618951 5.166568 4.632188 5.206708 5.932623 44 H 11.473209 6.864983 4.778306 5.186492 7.124821 45 H 4.587350 6.825794 5.997211 7.006971 6.639274 46 H 4.600700 5.592632 4.468051 5.939777 3.822134 47 H 2.674357 8.951048 7.786858 9.075399 8.139022 48 H 2.673183 8.068006 6.701606 8.300811 6.074245 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963811 4.801231 0.000000 39 H 3.095565 4.632685 2.389882 0.000000 40 H 4.975496 6.200923 5.988354 4.955792 0.000000 41 H 4.460487 6.230147 4.724756 2.501792 4.297665 42 H 6.205223 6.991481 4.582163 5.346230 4.212520 43 H 6.842707 5.654932 6.600630 8.272146 9.365414 44 H 7.148528 8.296894 3.768045 4.598901 6.604832 45 H 7.950804 6.661143 7.482101 9.248872 11.196746 46 H 5.533388 4.945376 4.345926 5.923669 9.468848 47 H 9.689010 8.460587 8.859086 10.691143 13.301382 48 H 7.840495 7.199153 6.449676 8.003787 11.902849 41 42 43 44 45 41 H 0.000000 42 H 6.127873 0.000000 43 H 10.431209 7.513236 0.000000 44 H 5.502919 4.168881 9.341044 0.000000 45 H 11.600608 9.310700 2.267068 10.393000 0.000000 46 H 8.400486 8.022776 4.774067 7.655250 4.295411 47 H 13.147651 11.271463 4.702737 11.667803 2.461254 48 H 10.446535 10.255974 6.322289 9.330763 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6614695105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 4.69D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000819 -0.000003184 -0.000001930 2 9 0.000000475 -0.000002418 -0.000000176 3 9 -0.000000367 0.000001269 0.000000600 4 8 -0.000000352 0.000001469 0.000000706 5 7 -0.000000077 -0.000001039 0.000003026 6 7 0.000000153 -0.000000196 -0.000001613 7 7 -0.000000281 0.000000141 0.000004157 8 7 -0.000000302 -0.000001253 0.000005361 9 7 -0.000000536 0.000002736 -0.000001083 10 6 -0.000000114 0.000000003 0.000000252 11 6 0.000000112 -0.000000431 -0.000001620 12 6 0.000000181 -0.000001320 0.000001481 13 6 -0.000000218 0.000000308 0.000000354 14 6 -0.000000048 0.000001020 -0.000002759 15 6 0.000000346 -0.000001069 -0.000001670 16 6 0.000000319 -0.000000825 0.000000020 17 6 -0.000000324 0.000001923 0.000000851 18 6 0.000000317 -0.000001146 -0.000001662 19 6 0.000000150 -0.000000614 0.000000296 20 6 -0.000000460 0.000002284 0.000000692 21 6 0.000000428 -0.000002165 0.000003942 22 6 0.000000651 -0.000002750 -0.000001891 23 6 -0.000000253 0.000000970 0.000000590 24 6 0.000000190 -0.000000305 -0.000001581 25 6 -0.000000177 0.000000132 0.000005124 26 6 0.000000321 -0.000001105 -0.000001980 27 6 -0.000000228 0.000001285 -0.000001054 28 6 0.000000171 -0.000000347 -0.000001770 29 6 -0.000000429 0.000002087 -0.000000995 30 6 -0.000000242 0.000001257 -0.000001303 31 6 -0.000000161 0.000002146 -0.000001301 32 1 0.000000428 -0.000001436 -0.000001921 33 1 0.000000176 -0.000001438 0.000001601 34 1 0.000000478 -0.000002591 0.000001013 35 1 -0.000000266 0.000002003 -0.000002389 36 1 -0.000000110 0.000001483 -0.000002682 37 1 0.000000120 0.000000655 -0.000004025 38 1 -0.000000399 0.000001507 0.000001867 39 1 -0.000000665 0.000002900 0.000000822 40 1 0.000000311 -0.000001604 0.000000068 41 1 -0.000000791 0.000003485 0.000000974 42 1 0.000000398 -0.000003122 0.000003412 43 1 0.000000874 -0.000003739 -0.000002088 44 1 -0.000000623 0.000001072 0.000006200 45 1 0.000000636 -0.000002347 -0.000002426 46 1 -0.000000346 0.000001920 -0.000000765 47 1 0.000000350 -0.000000951 -0.000002179 48 1 -0.000000637 0.000003341 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001709 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 0.000000055 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= -3.91D-11 DEPred=-4.48D-11 R= 8.72D-01 Trust test= 8.72D-01 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-6.87992864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52843 0.47157 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 3.29674 0.00000 0.00000 -0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 0.00000 -0.00000 0.00000 0.00000 2.63072 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 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.898875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550580 2.613067 2 9 0 -3.555506 -0.924488 1.740377 3 9 0 -6.938738 -0.986761 -1.491327 4 8 0 -0.783482 0.306930 -1.221746 5 7 0 -2.203935 2.004666 0.784553 6 7 0 1.569241 -1.036892 0.238652 7 7 0 -1.994780 2.742638 -0.325226 8 7 0 -3.829912 3.466262 0.764794 9 7 0 8.696926 0.780196 -1.731236 10 6 0 -1.506683 -0.179445 -0.116631 11 6 0 -0.867548 -1.537792 0.291040 12 6 0 -1.387866 0.834094 1.047019 13 6 0 -2.976268 -0.397499 -0.489792 14 6 0 -0.783498 -2.491114 -0.903671 15 6 0 0.498764 -1.349444 0.899630 16 6 0 -3.934638 -0.764441 0.453134 17 6 0 -3.420281 -0.237473 -1.803046 18 6 0 2.669160 -0.932611 1.066610 19 6 0 -5.270056 -0.968562 0.152860 20 6 0 -4.752035 -0.433270 -2.158131 21 6 0 -3.306794 2.438557 1.412950 22 6 0 2.416284 -1.173668 2.389635 23 6 0 -5.651811 -0.795547 -1.168960 24 6 0 3.973951 -0.574159 0.479411 25 6 0 -2.993634 3.608027 -0.292562 26 6 0 5.158126 -0.666386 1.223091 27 6 0 4.034351 -0.132046 -0.848481 28 6 0 6.375394 -0.316907 0.660538 29 6 0 5.247170 0.218442 -1.422415 30 6 0 6.421051 0.127682 -0.666449 31 6 0 7.681718 0.489108 -1.256166 32 1 0 -1.519437 -1.969354 1.057735 33 1 0 -0.343556 1.144347 1.131947 34 1 0 -1.718976 0.407368 1.993647 35 1 0 -0.125217 -2.073268 -1.666058 36 1 0 -1.773573 -2.651019 -1.336573 37 1 0 -0.383527 -3.455337 -0.583051 38 1 0 -1.026595 1.241771 -1.341647 39 1 0 -2.695069 0.039478 -2.559113 40 1 0 -5.980302 -1.249129 0.920342 41 1 0 -5.093599 -0.310060 -3.178661 42 1 0 -3.674872 1.985491 2.323011 43 1 0 3.095590 -1.143337 3.228597 44 1 0 -3.115174 4.364805 -1.054143 45 1 0 5.135385 -1.024889 2.246373 46 1 0 3.117503 -0.064855 -1.422012 47 1 0 7.289590 -0.391476 1.238427 48 1 0 5.290843 0.562761 -2.449563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531228 4.239655 6.295513 0.000000 5 N 4.975517 3.364564 6.045381 2.987512 0.000000 6 N 2.561245 5.341428 8.682227 3.077975 4.877084 7 N 5.885796 4.488919 6.301661 2.864204 1.349057 8 N 7.045065 4.506189 5.880841 4.817515 2.186425 9 N 9.345236 12.848352 15.737017 9.505878 11.254212 10 C 3.802584 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351364 2.387172 3.818180 12 C 3.569809 2.876112 6.369529 2.406341 1.450895 13 C 4.990133 2.363659 4.129343 2.416668 2.826809 14 C 3.953226 4.138760 6.363599 2.816065 5.007971 15 C 1.744557 4.162277 7.820784 2.981269 4.309046 16 C 5.225260 1.351425 3.585384 3.725968 3.282244 17 C 6.219614 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261030 9.942720 4.323630 5.696859 19 C 6.536647 2.337056 2.342687 4.862691 4.317432 20 C 7.373752 4.107473 2.352159 4.144167 4.593009 21 C 5.820251 3.388087 5.775694 4.225228 1.341433 22 C 1.715279 6.012147 10.129820 5.047053 5.833054 23 C 7.480531 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642349 11.096884 5.128687 6.701472 25 C 7.009136 4.999222 6.173569 4.079876 2.086759 26 C 4.698481 8.732788 12.401808 6.498252 7.843901 27 C 4.972887 8.058292 11.025084 4.852169 6.793272 28 C 6.073749 10.007896 13.503531 7.428437 8.888755 29 C 6.290309 9.423197 12.245555 6.034639 7.973723 30 C 6.755955 10.316567 13.431544 7.228124 8.945326 31 C 8.189651 11.715491 14.696640 8.467230 10.207232 32 H 2.789399 2.388163 6.068940 3.304411 4.041782 33 H 3.266432 3.868707 7.410777 2.536666 2.078904 34 H 3.217485 2.282724 6.429196 3.350222 2.061178 35 H 4.400458 4.968941 6.901818 2.509197 5.191927 36 H 4.818614 3.952697 5.428871 3.121366 5.134179 37 H 3.891806 4.675999 7.063259 3.836997 5.915730 38 H 5.159597 4.537283 6.319983 0.973348 2.547324 39 H 6.418941 4.489454 4.494670 2.348243 3.909383 40 H 6.954114 2.580209 2.608369 5.832392 4.986639 41 H 8.326054 5.190393 2.590282 4.773604 5.423576 42 H 5.677807 2.970132 5.834062 4.872679 2.128586 43 H 2.451421 6.819074 11.090083 6.079147 6.630855 44 H 7.964986 5.998321 6.591663 4.683079 3.127525 45 H 4.424148 8.706187 12.639474 6.988174 8.073459 46 H 4.904784 7.434294 10.098649 3.923776 6.121237 47 H 6.774657 10.869782 14.500043 8.468454 9.801761 48 H 7.116452 9.900778 12.364541 6.202452 8.289167 6 7 8 9 10 6 N 0.000000 7 N 5.225424 0.000000 8 N 7.050254 2.253771 0.000000 9 N 7.614865 10.960868 13.052463 0.000000 10 C 3.212904 2.969902 4.411970 10.375042 0.000000 11 C 2.488290 4.469062 5.834432 10.046982 1.555569 12 C 3.591452 2.427744 3.601604 10.460623 1.547727 13 C 4.647699 3.294064 4.151065 11.797949 1.531821 14 C 2.992498 5.403143 6.895994 10.063041 2.546810 15 C 1.296341 4.946025 6.476623 8.869424 2.534463 16 C 5.514791 4.082706 4.243459 12.911769 2.561604 17 C 5.450040 3.618987 4.525401 12.160079 2.551318 18 C 1.380655 6.098934 7.853605 6.862625 4.405109 19 C 6.840176 4.972826 4.702780 14.201569 3.854647 20 C 6.787301 4.587852 4.959854 13.510340 3.842455 21 C 6.101921 2.198886 1.322852 12.519000 3.526180 22 C 2.315797 6.493489 7.948838 7.761806 4.760201 23 C 7.360925 5.157956 5.022125 14.445947 4.320771 24 C 2.460633 6.875633 8.792424 5.387740 5.527062 25 C 6.532786 1.321996 1.355529 12.113447 4.072703 26 C 3.739851 8.073586 9.903214 4.831538 6.815545 27 C 2.842071 6.699852 8.797562 4.832293 5.589356 28 C 4.878060 8.966179 10.884462 3.509093 7.921491 29 C 4.226366 7.747337 9.885628 3.508811 6.890422 30 C 5.071045 8.819333 10.875514 2.595989 7.952709 31 C 6.474993 9.978961 12.060902 1.158047 9.282899 32 H 3.328711 4.933700 5.913546 10.941320 2.140811 33 H 3.035552 2.721107 4.204850 9.490034 2.159684 34 H 3.997282 3.302533 3.914456 11.068187 2.200611 35 H 2.751942 5.337232 7.093673 9.272363 2.809936 36 H 4.032511 5.492112 6.787150 11.025441 2.769146 37 H 3.215179 6.409173 7.848744 10.085271 3.494352 38 H 3.798423 2.055017 4.152594 9.742264 1.936751 39 H 5.212524 3.575993 4.907043 11.446030 2.725052 40 H 7.583228 5.776680 5.184909 15.052244 4.715167 41 H 7.523281 5.202281 5.604315 13.909072 4.717950 42 H 6.401568 3.226319 2.155171 13.074825 3.916611 43 H 3.358696 7.324092 8.676480 7.724953 5.770663 44 H 7.265907 2.101911 2.150991 12.362588 4.910843 45 H 4.092489 8.464433 10.136176 5.635981 7.100396 46 H 2.469772 5.934677 8.094287 5.651522 4.806272 47 H 5.842816 9.923064 11.779210 3.488884 8.902559 48 H 4.861657 7.895883 10.097058 3.487790 7.224943 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393638 3.840833 4.494067 17 C 3.548587 3.660852 1.395490 3.583350 4.888748 18 C 3.670975 4.425052 5.880441 4.269870 2.216359 19 C 4.441305 4.372698 2.449608 4.854237 5.829410 20 C 4.723097 4.816309 2.436798 4.643024 6.144930 21 C 4.797912 2.527942 3.431164 6.002950 5.393952 22 C 3.914108 4.506138 6.162236 4.777043 2.434727 23 C 5.056847 5.074201 2.788950 5.161956 6.512713 24 C 4.940059 5.572651 7.019694 5.312340 3.585327 25 C 5.598239 3.473855 4.010416 6.515955 6.180184 26 C 6.159287 6.718069 8.317129 6.569296 4.720259 27 C 5.225250 5.824670 7.024806 5.364691 4.127750 28 C 7.354407 7.857632 9.422491 7.643538 5.971438 29 C 6.588631 7.106394 8.299042 6.631723 5.513394 30 C 7.537523 8.025844 9.413640 7.669413 6.301427 31 C 8.921442 9.363815 10.722223 8.981418 7.721564 32 H 1.095001 2.806554 2.643468 2.158924 2.117173 33 H 2.859295 1.092727 3.455213 4.189733 2.642436 34 H 2.721663 1.089878 2.897596 4.203661 3.033419 35 H 2.160560 4.172268 3.510028 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685905 3.766344 3.750258 39 H 3.735102 3.917190 2.133568 3.577497 4.908419 40 H 5.159418 5.044436 3.426072 5.645911 6.479875 41 H 5.604075 5.735670 3.423559 5.339433 6.999093 42 H 4.942013 2.860816 3.752139 6.229888 5.528747 43 H 4.948869 5.363851 7.158921 5.825759 3.494292 44 H 6.457708 4.456949 4.797637 7.243133 7.037785 45 H 6.334161 6.888183 8.583654 6.863364 4.839143 46 H 4.580908 5.215608 6.173632 4.623118 3.727999 47 H 8.291591 8.765666 10.410313 8.612306 6.866425 48 H 7.060383 7.543531 8.550317 6.972342 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402150 4.185289 6.869989 4.129247 4.805073 22 C 6.652196 7.247105 1.368375 8.007812 8.521453 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910921 7.745814 1.475049 9.258177 9.116979 25 C 4.534316 4.153488 7.384576 5.130854 4.785855 26 C 9.125832 9.106621 2.508050 10.487310 10.473695 27 C 8.099315 7.516239 2.484395 9.395447 8.888559 28 C 10.321824 10.101030 3.778910 11.674712 11.479465 29 C 9.422809 8.687776 3.763815 10.700584 10.047393 30 C 10.454168 9.913476 4.266661 11.770938 11.286169 31 C 11.808167 11.139182 5.704587 13.109485 12.500501 32 H 2.765963 3.846647 4.315004 3.985915 4.811552 33 H 4.123121 4.471001 3.659847 5.449165 5.722602 34 H 2.942019 4.210123 4.680884 4.229876 5.209931 35 H 4.551449 3.774434 4.071500 5.567603 4.933474 36 H 3.381188 2.958792 5.335362 4.156256 3.803235 37 H 4.574384 4.589653 4.290038 5.532068 5.540543 38 H 3.962680 2.851453 4.917951 5.012592 4.165490 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335572 4.693690 7.095111 3.997574 5.204932 43 H 7.567751 8.282186 2.213693 8.914860 9.544959 44 H 5.408564 4.672784 8.125191 5.877515 5.188413 45 H 9.249262 9.498275 2.735438 10.614102 10.840236 46 H 7.330640 6.551153 2.673433 8.581844 7.912473 47 H 11.257845 11.134434 4.655182 12.619674 12.511558 48 H 9.761998 8.771661 4.633878 10.984085 10.096356 21 22 23 24 25 21 C 0.000000 22 C 6.837814 0.000000 23 C 4.756552 8.826139 0.000000 24 C 7.934557 2.536669 9.768389 0.000000 25 C 2.091530 7.702337 5.217800 8.162956 0.000000 26 C 9.018403 3.022558 11.072187 1.401369 9.328397 27 C 8.100276 3.766764 9.714148 1.400860 7.980586 28 C 10.094725 4.404358 12.174967 2.421965 10.202558 29 C 9.281083 4.948092 10.948981 2.422034 8.982021 30 C 10.212493 5.203010 12.118533 2.791751 10.044345 31 C 11.474839 6.616758 13.395556 4.229693 11.163302 32 H 4.769749 4.230482 4.838647 5.697222 5.924840 33 H 3.245724 3.817288 6.102043 4.692540 3.888682 34 H 2.642746 4.444868 5.188090 5.972078 4.134697 35 H 6.321335 4.870026 5.694112 4.863491 6.510869 36 H 5.984515 5.798456 4.302511 6.375357 6.461746 37 H 6.875136 4.677800 5.930648 5.330818 7.535791 38 H 3.770863 5.622297 5.056986 5.623106 3.250998 39 H 4.680498 7.217185 3.372257 7.354251 4.238034 40 H 4.581412 8.524504 2.163060 9.986849 5.829518 41 H 5.641848 9.388827 2.141541 9.781191 5.300078 42 H 1.081185 6.861990 4.882245 8.273763 3.152447 43 H 7.557583 1.079923 9.796759 2.941684 8.488384 44 H 3.135873 8.551685 5.751256 8.775013 1.080506 45 H 9.162993 2.726934 11.317274 2.161999 9.694897 46 H 7.454909 4.031107 8.803341 2.146696 7.218844 47 H 10.969179 5.068157 13.169610 3.406309 11.139328 48 H 9.610253 5.890340 11.100748 3.406711 9.086190 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152554 8.075686 7.531572 8.391765 33 H 5.792717 4.971654 6.892154 6.215970 7.073029 34 H 7.002944 6.439675 8.235325 7.760951 8.568218 35 H 6.183868 4.662486 7.124311 5.845840 6.978325 36 H 7.651085 6.349444 8.708743 7.584986 8.678831 37 H 6.461448 5.534650 7.555082 6.775392 7.690725 38 H 6.962020 5.267235 7.824811 6.357189 7.560722 39 H 8.745055 6.945558 9.631535 8.025165 9.310939 40 H 11.157769 10.230829 12.393537 11.562802 12.578039 41 H 11.162448 9.422361 12.094515 10.502153 11.793641 42 H 9.287848 8.600839 10.443787 9.836336 10.691865 43 H 2.916092 4.304247 4.246767 5.302420 5.276890 44 H 9.947169 8.448649 10.720515 9.341132 10.442371 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398657 3.329165 0.000000 34 H 9.946909 2.562139 1.782539 0.000000 35 H 8.226908 3.061649 4.269608 4.699687 0.000000 36 H 9.963403 2.502392 4.747983 4.521844 1.777480 37 H 9.003328 2.488095 4.909166 4.831488 1.774752 38 H 8.741197 4.038719 2.568015 3.507107 3.450682 39 H 10.467929 4.301059 4.513787 4.670730 3.444616 40 H 13.943078 4.520720 6.127512 4.696261 6.453734 41 H 12.943855 5.785753 6.577199 6.217359 5.484677 42 H 12.000908 4.678421 3.636457 2.534656 6.707178 43 H 6.618954 5.166568 4.632188 5.206710 5.932624 44 H 11.473217 6.864982 4.778306 5.186492 7.124820 45 H 4.587350 6.825799 5.997193 7.006960 6.639288 46 H 4.600700 5.592627 4.468087 5.939802 3.822109 47 H 2.674357 8.951051 7.786848 9.075393 8.139031 48 H 2.673183 8.068002 6.701634 8.300832 6.074227 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801231 0.000000 39 H 3.095567 4.632686 2.389882 0.000000 40 H 4.975493 6.200922 5.988354 4.955792 0.000000 41 H 4.460488 6.230147 4.724756 2.501792 4.297665 42 H 6.205217 6.991477 4.582161 5.346224 4.212511 43 H 6.842707 5.654932 6.600627 8.272144 9.365417 44 H 7.148528 8.296893 3.768045 4.598899 6.604832 45 H 7.950817 6.661164 7.482087 9.248869 11.196746 46 H 5.533368 4.945344 4.345950 5.923671 9.468853 47 H 9.689018 8.460600 8.859075 10.691138 13.301382 48 H 7.840478 7.199128 6.449694 8.003787 11.902853 41 42 43 44 45 41 H 0.000000 42 H 6.127865 0.000000 43 H 10.431209 7.513242 0.000000 44 H 5.502917 4.168881 9.341043 0.000000 45 H 11.600607 9.310686 2.267059 10.392975 0.000000 46 H 8.400484 8.022809 4.774072 7.655291 4.295411 47 H 13.147648 11.271456 4.702734 11.667785 2.461253 48 H 10.446532 10.256006 6.322295 9.330801 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6614360797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 254. 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 3.55D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 4.25D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000702 -0.000003200 -0.000001979 2 9 0.000000505 -0.000002428 -0.000000118 3 9 -0.000000257 0.000001285 0.000000636 4 8 -0.000000333 0.000001405 0.000000661 5 7 0.000000026 -0.000001247 0.000003042 6 7 0.000000094 -0.000000251 -0.000001466 7 7 -0.000000267 0.000000210 0.000003812 8 7 -0.000000015 -0.000001307 0.000005204 9 7 -0.000000482 0.000002750 -0.000001109 10 6 0.000000086 0.000000012 0.000000300 11 6 0.000000232 -0.000000444 -0.000001503 12 6 0.000000231 -0.000001414 0.000001449 13 6 -0.000000045 0.000000406 0.000000381 14 6 -0.000000033 0.000001017 -0.000002747 15 6 0.000000393 -0.000001029 -0.000001743 16 6 0.000000120 -0.000000897 0.000000279 17 6 -0.000000544 0.000001944 0.000000512 18 6 0.000000300 -0.000001149 -0.000001767 19 6 0.000000027 -0.000000606 0.000000136 20 6 -0.000000525 0.000002250 0.000000807 21 6 0.000000125 -0.000001854 0.000003967 22 6 0.000000708 -0.000002714 -0.000001934 23 6 -0.000000191 0.000000984 0.000000532 24 6 0.000000142 -0.000000310 -0.000001582 25 6 -0.000000401 0.000000154 0.000005442 26 6 0.000000380 -0.000001120 -0.000001997 27 6 -0.000000207 0.000001325 -0.000001070 28 6 0.000000180 -0.000000348 -0.000001865 29 6 -0.000000386 0.000002106 -0.000000916 30 6 -0.000000178 0.000001270 -0.000001314 31 6 -0.000000352 0.000002094 -0.000001215 32 1 0.000000392 -0.000001435 -0.000001932 33 1 0.000000189 -0.000001423 0.000001594 34 1 0.000000441 -0.000002618 0.000001040 35 1 -0.000000256 0.000002014 -0.000002402 36 1 -0.000000152 0.000001473 -0.000002700 37 1 0.000000114 0.000000675 -0.000004027 38 1 -0.000000440 0.000001571 0.000001898 39 1 -0.000000619 0.000002906 0.000000832 40 1 0.000000345 -0.000001598 0.000000078 41 1 -0.000000758 0.000003480 0.000001019 42 1 0.000000412 -0.000003161 0.000003461 43 1 0.000000911 -0.000003723 -0.000002045 44 1 -0.000000580 0.000000999 0.000006236 45 1 0.000000630 -0.000002390 -0.000002431 46 1 -0.000000347 0.000001952 -0.000000743 47 1 0.000000335 -0.000000989 -0.000002196 48 1 -0.000000651 0.000003374 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001710 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 0.000000024 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= 2.96D-11 DEPred=-1.90D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-5.22205108D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 -0.00000 0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 -0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25226 0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00001 0.00001 1.05748 D12 3.12682 0.00000 0.00000 0.00001 0.00001 3.12683 D13 1.96647 0.00000 0.00000 0.00001 0.00001 1.96648 D14 -2.23936 0.00000 0.00000 0.00001 0.00001 -2.23935 D15 -0.17001 0.00000 0.00000 0.00001 0.00001 -0.17000 D16 -0.01983 0.00000 0.00000 0.00000 0.00000 -0.01983 D17 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D18 -3.01906 -0.00000 0.00000 -0.00001 -0.00001 -3.01907 D19 0.12972 -0.00000 0.00000 -0.00001 -0.00001 0.12971 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00439 D21 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00406 -0.00000 0.00000 -0.00000 -0.00000 -0.00406 D25 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D26 0.01601 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D27 -3.13318 -0.00000 0.00000 0.00000 0.00000 -3.13318 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 -0.00000 0.00000 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0.00000 3.13406 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D86 -3.12664 0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95712 0.00000 0.00000 0.00001 0.00001 -2.95711 D90 0.18454 0.00000 0.00000 0.00001 0.00001 0.18455 D91 0.19262 0.00000 0.00000 0.00001 0.00001 0.19264 D92 -2.94890 0.00000 0.00000 0.00001 0.00001 -2.94888 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 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02108 -0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.766014D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550574 2.613068 2 9 0 -3.555507 -0.924488 1.740377 3 9 0 -6.938738 -0.986768 -1.491327 4 8 0 -0.783484 0.306929 -1.221748 5 7 0 -2.203937 2.004666 0.784548 6 7 0 1.569242 -1.036892 0.238652 7 7 0 -1.994786 2.742634 -0.325233 8 7 0 -3.829907 3.466270 0.764797 9 7 0 8.696928 0.780193 -1.731235 10 6 0 -1.506684 -0.179445 -0.116632 11 6 0 -0.867548 -1.537791 0.291040 12 6 0 -1.387868 0.834095 1.047016 13 6 0 -2.976269 -0.397501 -0.489793 14 6 0 -0.783498 -2.491114 -0.903670 15 6 0 0.498764 -1.349442 0.899630 16 6 0 -3.934638 -0.764442 0.453134 17 6 0 -3.420282 -0.237477 -1.803047 18 6 0 2.669160 -0.932609 1.066610 19 6 0 -5.270056 -0.968566 0.152860 20 6 0 -4.752035 -0.433276 -2.158131 21 6 0 -3.306789 2.438565 1.412953 22 6 0 2.416284 -1.173662 2.389636 23 6 0 -5.651811 -0.795552 -1.168960 24 6 0 3.973951 -0.574158 0.479412 25 6 0 -2.993635 3.608029 -0.292564 26 6 0 5.158128 -0.666400 1.223087 27 6 0 4.034350 -0.132032 -0.848476 28 6 0 6.375396 -0.316921 0.660535 29 6 0 5.247170 0.218455 -1.422410 30 6 0 6.421052 0.127681 -0.666448 31 6 0 7.681720 0.489106 -1.256164 32 1 0 -1.519437 -1.969353 1.057736 33 1 0 -0.343558 1.144349 1.131945 34 1 0 -1.718978 0.407369 1.993644 35 1 0 -0.125217 -2.073269 -1.666057 36 1 0 -1.773572 -2.651021 -1.336571 37 1 0 -0.383526 -3.455337 -0.583048 38 1 0 -1.026598 1.241769 -1.341650 39 1 0 -2.695070 0.039474 -2.559114 40 1 0 -5.980301 -1.249132 0.920343 41 1 0 -5.093600 -0.310067 -3.178662 42 1 0 -3.674864 1.985503 2.323017 43 1 0 3.095589 -1.143327 3.228598 44 1 0 -3.115177 4.364805 -1.054147 45 1 0 5.135387 -1.024914 2.246365 46 1 0 3.117501 -0.064831 -1.422004 47 1 0 7.289593 -0.391502 1.238421 48 1 0 5.290842 0.562785 -2.449555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531228 4.239656 6.295513 0.000000 5 N 4.975517 3.364564 6.045381 2.987512 0.000000 6 N 2.561245 5.341428 8.682227 3.077977 4.877085 7 N 5.885796 4.488917 6.301656 2.864202 1.349057 8 N 7.045063 4.506197 5.880856 4.817519 2.186425 9 N 9.345236 12.848353 15.737019 9.505880 11.254216 10 C 3.802584 2.863782 5.661164 1.407430 2.463459 11 C 2.834447 3.114778 6.351363 2.387172 3.818180 12 C 3.569808 2.876112 6.369529 2.406341 1.450895 13 C 4.990132 2.363660 4.129343 2.416669 2.826809 14 C 3.953226 4.138760 6.363598 2.816065 5.007971 15 C 1.744557 4.162278 7.820784 2.981270 4.309046 16 C 5.225259 1.351425 3.585384 3.725969 3.282243 17 C 6.219614 3.611942 3.610836 2.754450 3.633504 18 C 2.535012 6.261030 9.942720 4.323631 5.696861 19 C 6.536646 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352158 4.144167 4.593009 21 C 5.820249 3.388095 5.775707 4.225232 1.341433 22 C 1.715280 6.012146 10.129819 5.047054 5.833054 23 C 7.480530 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642349 11.096885 5.128688 6.701474 25 C 7.009135 4.999225 6.173575 4.079879 2.086759 26 C 4.698480 8.732790 12.401808 6.498256 7.843909 27 C 4.972886 8.058292 11.025085 4.852168 6.793267 28 C 6.073749 10.007898 13.503532 7.428441 8.888764 29 C 6.290309 9.423197 12.245557 6.034639 7.973720 30 C 6.755955 10.316568 13.431545 7.228127 8.945329 31 C 8.189651 11.715492 14.696642 8.467233 10.207235 32 H 2.789399 2.388163 6.068939 3.304412 4.041782 33 H 3.266431 3.868706 7.410777 2.536667 2.078904 34 H 3.217485 2.282723 6.429194 3.350222 2.061178 35 H 4.400458 4.968941 6.901818 2.509197 5.191927 36 H 4.818614 3.952697 5.428870 3.121367 5.134178 37 H 3.891806 4.675999 7.063258 3.836998 5.915729 38 H 5.159598 4.537283 6.319983 0.973348 2.547324 39 H 6.418940 4.489454 4.494670 2.348242 3.909382 40 H 6.954113 2.580209 2.608369 5.832392 4.986639 41 H 8.326054 5.190394 2.590282 4.773604 5.423576 42 H 5.677804 2.970145 5.834080 4.872684 2.128586 43 H 2.451422 6.819074 11.090083 6.079147 6.630854 44 H 7.964985 5.998323 6.591667 4.683081 3.127525 45 H 4.424148 8.706190 12.639474 6.988179 8.073472 46 H 4.904784 7.434292 10.098650 3.923772 6.121226 47 H 6.774657 10.869785 14.500044 8.468459 9.801773 48 H 7.116452 9.900777 12.364544 6.202451 8.289159 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050256 2.253771 0.000000 9 N 7.614865 10.960875 13.052463 0.000000 10 C 3.212905 2.969900 4.411975 10.375044 0.000000 11 C 2.488290 4.469061 5.834437 10.046982 1.555569 12 C 3.591454 2.427744 3.601604 10.460626 1.547727 13 C 4.647700 3.294060 4.151074 11.797952 1.531822 14 C 2.992498 5.403141 6.896000 10.063041 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514791 4.082703 4.243469 12.911771 2.561604 17 C 5.450041 3.618982 4.525413 12.160082 2.551318 18 C 1.380655 6.098937 7.853605 6.862625 4.405109 19 C 6.840177 4.972823 4.702793 14.201571 3.854648 20 C 6.787302 4.587847 4.959868 13.510343 3.842455 21 C 6.101923 2.198886 1.322852 12.519000 3.526186 22 C 2.315797 6.493491 7.948835 7.761805 4.760201 23 C 7.360925 5.157952 5.022139 14.445949 4.320771 24 C 2.460633 6.875638 8.792424 5.387740 5.527063 25 C 6.532788 1.321996 1.355529 12.113451 4.072706 26 C 3.739850 8.073598 9.903220 4.831538 6.815547 27 C 2.842073 6.699849 8.797555 4.832293 5.589356 28 C 4.878059 8.966191 10.884467 3.509093 7.921494 29 C 4.226367 7.747335 9.885621 3.508811 6.890422 30 C 5.071045 8.819339 10.875514 2.595989 7.952711 31 C 6.474993 9.978967 12.060902 1.158047 9.282901 32 H 3.328711 4.933699 5.913551 10.941320 2.140811 33 H 3.035554 2.721110 4.204848 9.490037 2.159684 34 H 3.997284 3.302533 3.914455 11.068190 2.200610 35 H 2.751942 5.337230 7.093678 9.272364 2.809935 36 H 4.032511 5.492108 6.787158 11.025442 2.769146 37 H 3.215178 6.409171 7.848750 10.085271 3.494352 38 H 3.798426 2.055015 4.152597 9.742269 1.936750 39 H 5.212525 3.575988 4.907053 11.446033 2.725052 40 H 7.583228 5.776676 5.184921 15.052245 4.715167 41 H 7.523282 5.202277 5.604329 13.909075 4.717951 42 H 6.401569 3.226319 2.155171 13.074822 3.916617 43 H 3.358696 7.324093 8.676474 7.724951 5.770663 44 H 7.265910 2.101911 2.150991 12.362594 4.910845 45 H 4.092486 8.464450 10.136187 5.635982 7.100399 46 H 2.469776 5.934665 8.094273 5.651521 4.806269 47 H 5.842815 9.923081 11.779220 3.488885 8.902562 48 H 4.861659 7.895876 10.097046 3.487789 7.224942 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840833 4.494067 17 C 3.548588 3.660852 1.395490 3.583350 4.888748 18 C 3.670975 4.425054 5.880442 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854237 5.829410 20 C 4.723097 4.816308 2.436798 4.643023 6.144930 21 C 4.797916 2.527942 3.431173 6.002955 5.393953 22 C 3.914108 4.506138 6.162236 4.777043 2.434727 23 C 5.056846 5.074201 2.788950 5.161955 6.512713 24 C 4.940059 5.572652 7.019695 5.312340 3.585327 25 C 5.598241 3.473855 4.010420 6.515957 6.180185 26 C 6.159286 6.718076 8.317131 6.569292 4.720258 27 C 5.225252 5.824666 7.024806 5.364697 4.127751 28 C 7.354406 7.857638 9.422493 7.643534 5.971438 29 C 6.588633 7.106391 8.299043 6.631727 5.513395 30 C 7.537524 8.025846 9.413642 7.669413 6.301427 31 C 8.921442 9.363817 10.722225 8.981418 7.721564 32 H 1.095001 2.806554 2.643468 2.158924 2.117173 33 H 2.859295 1.092727 3.455213 4.189734 2.642436 34 H 2.721662 1.089878 2.897594 4.203660 3.033420 35 H 2.160560 4.172268 3.510027 1.090488 2.737888 36 H 2.170087 4.239845 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766344 3.750259 39 H 3.735101 3.917190 2.133568 3.577497 4.908419 40 H 5.159418 5.044435 3.426072 5.645911 6.479875 41 H 5.604075 5.735670 3.423559 5.339432 6.999093 42 H 4.942019 2.860816 3.752151 6.229896 5.528748 43 H 4.948869 5.363850 7.158921 5.825760 3.494292 44 H 6.457710 4.456950 4.797640 7.243135 7.037786 45 H 6.334158 6.888193 8.583657 6.863356 4.839140 46 H 4.580911 5.215599 6.173631 4.623128 3.728001 47 H 8.291589 8.765675 10.410316 8.612300 6.866424 48 H 7.060385 7.543525 8.550317 6.972350 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767529 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402161 4.185300 6.869988 4.129260 4.805086 22 C 6.652196 7.247105 1.368375 8.007811 8.521453 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910922 7.745816 1.475049 9.258178 9.116980 25 C 4.534319 4.153493 7.384578 5.130858 4.785860 26 C 9.125833 9.106623 2.508050 10.487312 10.473697 27 C 8.099315 7.516240 2.484396 9.395447 8.888561 28 C 10.321826 10.101033 3.778909 11.674713 11.479467 29 C 9.422810 8.687778 3.763815 10.700585 10.047395 30 C 10.454169 9.913478 4.266661 11.770940 11.286172 31 C 11.808169 11.139185 5.704587 13.109487 12.500504 32 H 2.765963 3.846647 4.315004 3.985915 4.811552 33 H 4.123121 4.471002 3.659849 5.449165 5.722602 34 H 2.942016 4.210122 4.680886 4.229874 5.209929 35 H 4.551449 3.774434 4.071500 5.567602 4.933474 36 H 3.381187 2.958792 5.335362 4.156255 3.803235 37 H 4.574384 4.589652 4.290037 5.532067 5.540543 38 H 3.962680 2.851452 4.917953 5.012591 4.165490 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413395 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335587 4.693704 7.095109 3.997592 5.204948 43 H 7.567751 8.282186 2.213693 8.914860 9.544959 44 H 5.408566 4.672787 8.125193 5.877517 5.188417 45 H 9.249263 9.498277 2.735437 10.614103 10.840237 46 H 7.330639 6.551154 2.673434 8.581844 7.912474 47 H 11.257847 11.134437 4.655182 12.619676 12.511560 48 H 9.761998 8.771663 4.633878 10.984086 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837811 0.000000 23 C 4.756565 8.826139 0.000000 24 C 7.934556 2.536669 9.768390 0.000000 25 C 2.091530 7.702336 5.217806 8.162959 0.000000 26 C 9.018408 3.022558 11.072188 1.401369 9.328407 27 C 8.100269 3.766762 9.714148 1.400860 7.980581 28 C 10.094729 4.404358 12.174968 2.421965 10.202567 29 C 9.281077 4.948090 10.948983 2.422034 8.982017 30 C 10.212492 5.203009 12.118535 2.791751 10.044349 31 C 11.474838 6.616757 13.395559 4.229693 11.163306 32 H 4.769753 4.230482 4.838647 5.697222 5.924842 33 H 3.245720 3.817288 6.102043 4.692543 3.888682 34 H 2.642745 4.444869 5.188088 5.972080 4.134696 35 H 6.321340 4.870027 5.694111 4.863491 6.510871 36 H 5.984523 5.798457 4.302510 6.375357 6.461749 37 H 6.875141 4.677801 5.930647 5.330817 7.535793 38 H 3.770865 5.622298 5.056985 5.623109 3.251000 39 H 4.680507 7.217185 3.372257 7.354252 4.238039 40 H 4.581423 8.524503 2.163060 9.986849 5.829522 41 H 5.641861 9.388828 2.141541 9.781192 5.300084 42 H 1.081185 6.861985 4.882263 8.273761 3.152447 43 H 7.557577 1.079923 9.796759 2.941683 8.488381 44 H 3.135873 8.551685 5.751259 8.775016 1.080506 45 H 9.163002 2.726935 11.317274 2.161999 9.694912 46 H 7.454896 4.031105 8.803342 2.146696 7.218831 47 H 10.969187 5.068157 13.169612 3.406309 11.139342 48 H 9.610243 5.890339 11.100750 3.406711 9.086181 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805505 6.152556 8.075685 7.531573 8.391765 33 H 5.792725 4.971649 6.892161 6.215967 7.073032 34 H 7.002951 6.439673 8.235331 7.760949 8.568221 35 H 6.183864 4.662492 7.124308 5.845845 6.978326 36 H 7.651081 6.349449 8.708739 7.584990 8.678831 37 H 6.461441 5.534657 7.555076 6.775397 7.690725 38 H 6.962027 5.267233 7.824818 6.357189 7.560726 39 H 8.745057 6.945559 9.631537 8.025167 9.310942 40 H 11.157770 10.230829 12.393538 11.562803 12.578039 41 H 11.162450 9.422363 12.094517 10.502155 11.793644 42 H 9.287851 8.600831 10.443789 9.836329 10.691862 43 H 2.916093 4.304245 4.246767 5.302417 5.276888 44 H 9.947180 8.448644 10.720527 9.341129 10.442376 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398660 3.329165 0.000000 34 H 9.946912 2.562138 1.782539 0.000000 35 H 8.226909 3.061649 4.269608 4.699687 0.000000 36 H 9.963403 2.502392 4.747983 4.521843 1.777480 37 H 9.003327 2.488095 4.909166 4.831488 1.774752 38 H 8.741202 4.038719 2.568016 3.507107 3.450682 39 H 10.467932 4.301059 4.513787 4.670729 3.444616 40 H 13.943080 4.520720 6.127512 4.696259 6.453734 41 H 12.943858 5.785753 6.577200 6.217357 5.484677 42 H 12.000905 4.678428 3.636453 2.534655 6.707185 43 H 6.618952 5.166568 4.632187 5.206711 5.932625 44 H 11.473223 6.864983 4.778306 5.186492 7.124822 45 H 4.587350 6.825795 5.997205 7.006970 6.639281 46 H 4.600700 5.592630 4.468076 5.939795 3.822121 47 H 2.674358 8.951048 7.786859 9.075402 8.139026 48 H 2.673183 8.068005 6.701628 8.300828 6.074236 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801232 0.000000 39 H 3.095566 4.632686 2.389881 0.000000 40 H 4.975492 6.200921 5.988353 4.955792 0.000000 41 H 4.460487 6.230147 4.724755 2.501792 4.297665 42 H 6.205227 6.991484 4.582164 5.346235 4.212529 43 H 6.842708 5.654934 6.600627 8.272144 9.365416 44 H 7.148530 8.296896 3.768046 4.598902 6.604835 45 H 7.950809 6.661151 7.482096 9.248870 11.196746 46 H 5.533379 4.945358 4.345943 5.923671 9.468853 47 H 9.689013 8.460590 8.859084 10.691141 13.301383 48 H 7.840486 7.199138 6.449691 8.003789 11.902853 41 42 43 44 45 41 H 0.000000 42 H 6.127881 0.000000 43 H 10.431209 7.513234 0.000000 44 H 5.502922 4.168880 9.341041 0.000000 45 H 11.600607 9.310693 2.267063 10.392991 0.000000 46 H 8.400486 8.022797 4.774069 7.655278 4.295411 47 H 13.147650 11.271460 4.702735 11.667801 2.461253 48 H 10.446535 10.255995 6.322291 9.330792 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610801066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3445 3180. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 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 0.000000851 -0.000003068 -0.000001890 2 9 0.000000498 -0.000002415 -0.000000160 3 9 -0.000000303 0.000001283 0.000000624 4 8 -0.000000322 0.000001399 0.000000735 5 7 0.000000110 -0.000001108 0.000003217 6 7 0.000000116 -0.000000124 -0.000001682 7 7 -0.000000210 0.000000398 0.000004162 8 7 0.000000007 -0.000001159 0.000005454 9 7 -0.000000441 0.000002772 -0.000001129 10 6 -0.000000134 0.000000010 0.000000197 11 6 0.000000161 -0.000000504 -0.000001600 12 6 0.000000160 -0.000001435 0.000001498 13 6 -0.000000088 0.000000328 0.000000417 14 6 -0.000000046 0.000001074 -0.000002738 15 6 0.000000293 -0.000001158 -0.000001682 16 6 0.000000184 -0.000000850 0.000000015 17 6 -0.000000370 0.000001915 0.000000763 18 6 0.000000336 -0.000001110 -0.000001638 19 6 0.000000195 -0.000000616 0.000000334 20 6 -0.000000462 0.000002290 0.000000746 21 6 0.000000015 -0.000002151 0.000003793 22 6 0.000000636 -0.000002856 -0.000001921 23 6 -0.000000315 0.000000959 0.000000533 24 6 0.000000139 -0.000000277 -0.000001596 25 6 -0.000000461 -0.000000020 0.000004986 26 6 0.000000368 -0.000001138 -0.000001927 27 6 -0.000000189 0.000001286 -0.000001062 28 6 0.000000269 -0.000000261 -0.000001973 29 6 -0.000000272 0.000002102 -0.000000960 30 6 -0.000000154 0.000001280 -0.000001325 31 6 -0.000000518 0.000002027 -0.000001123 32 1 0.000000419 -0.000001417 -0.000001948 33 1 0.000000208 -0.000001441 0.000001575 34 1 0.000000493 -0.000002567 0.000001031 35 1 -0.000000263 0.000001997 -0.000002407 36 1 -0.000000113 0.000001481 -0.000002683 37 1 0.000000123 0.000000655 -0.000004017 38 1 -0.000000410 0.000001528 0.000001856 39 1 -0.000000667 0.000002898 0.000000812 40 1 0.000000296 -0.000001598 0.000000047 41 1 -0.000000781 0.000003484 0.000000979 42 1 0.000000466 -0.000003143 0.000003423 43 1 0.000000857 -0.000003758 -0.000002071 44 1 -0.000000580 0.000001058 0.000006215 45 1 0.000000624 -0.000002341 -0.000002436 46 1 -0.000000378 0.000001917 -0.000000759 47 1 0.000000306 -0.000000954 -0.000002187 48 1 -0.000000655 0.000003327 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000053 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= -5.28D-11 DEPred=-1.77D-12 R= 2.99D+01 Trust test= 2.99D+01 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-7.62603096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.12629 0.87371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 -0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 0.00000 1.79325 A8 1.79207 0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 -0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 -0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 0.00000 -0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 -0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 -0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 0.00000 -0.00000 2.09232 A45 2.00345 0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 -0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 0.00000 -0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 -0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.630126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550575 2.613067 2 9 0 -3.555507 -0.924489 1.740376 3 9 0 -6.938737 -0.986763 -1.491330 4 8 0 -0.783482 0.306933 -1.221745 5 7 0 -2.203937 2.004666 0.784554 6 7 0 1.569242 -1.036892 0.238652 7 7 0 -1.994784 2.742637 -0.325225 8 7 0 -3.829913 3.466263 0.764799 9 7 0 8.696928 0.780190 -1.731237 10 6 0 -1.506683 -0.179444 -0.116630 11 6 0 -0.867547 -1.537791 0.291039 12 6 0 -1.387867 0.834094 1.047019 13 6 0 -2.976268 -0.397498 -0.489792 14 6 0 -0.783498 -2.491112 -0.903672 15 6 0 0.498765 -1.349442 0.899629 16 6 0 -3.934638 -0.764442 0.453133 17 6 0 -3.420281 -0.237472 -1.803047 18 6 0 2.669160 -0.932609 1.066609 19 6 0 -5.270055 -0.968564 0.152858 20 6 0 -4.752034 -0.433271 -2.158132 21 6 0 -3.306794 2.438558 1.412954 22 6 0 2.416284 -1.173663 2.389635 23 6 0 -5.651810 -0.795549 -1.168962 24 6 0 3.973951 -0.574159 0.479411 25 6 0 -2.993637 3.608026 -0.292559 26 6 0 5.158126 -0.666385 1.223091 27 6 0 4.034352 -0.132049 -0.848482 28 6 0 6.375395 -0.316907 0.660538 29 6 0 5.247172 0.218438 -1.422416 30 6 0 6.421052 0.127679 -0.666450 31 6 0 7.681720 0.489104 -1.256167 32 1 0 -1.519437 -1.969354 1.057734 33 1 0 -0.343557 1.144348 1.131948 34 1 0 -1.718977 0.407367 1.993647 35 1 0 -0.125217 -2.073265 -1.666059 36 1 0 -1.773572 -2.651018 -1.336574 37 1 0 -0.383525 -3.455335 -0.583052 38 1 0 -1.026597 1.241773 -1.341646 39 1 0 -2.695068 0.039480 -2.559113 40 1 0 -5.980301 -1.249132 0.920340 41 1 0 -5.093598 -0.310060 -3.178662 42 1 0 -3.674870 1.985492 2.323016 43 1 0 3.095589 -1.143330 3.228598 44 1 0 -3.115179 4.364805 -1.054140 45 1 0 5.135384 -1.024886 2.246374 46 1 0 3.117505 -0.064859 -1.422013 47 1 0 7.289590 -0.391476 1.238428 48 1 0 5.290845 0.562755 -2.449565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531226 4.239656 6.295513 0.000000 5 N 4.975514 3.364563 6.045380 2.987512 0.000000 6 N 2.561245 5.341428 8.682226 3.077976 4.877086 7 N 5.885793 4.488917 6.301658 2.864203 1.349057 8 N 7.045061 4.506191 5.880845 4.817517 2.186425 9 N 9.345236 12.848354 15.737017 9.505879 11.254217 10 C 3.802583 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569806 2.876112 6.369529 2.406340 1.450895 13 C 4.990132 2.363660 4.129343 2.416668 2.826808 14 C 3.953227 4.138759 6.363598 2.816065 5.007971 15 C 1.744557 4.162278 7.820783 2.981269 4.309046 16 C 5.225259 1.351425 3.585384 3.725968 3.282243 17 C 6.219613 3.611942 3.610836 2.754450 3.633504 18 C 2.535012 6.261031 9.942720 4.323629 5.696860 19 C 6.536646 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352158 4.144167 4.593009 21 C 5.820247 3.388089 5.775698 4.225230 1.341433 22 C 1.715280 6.012146 10.129819 5.047052 5.833052 23 C 7.480530 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642349 11.096884 5.128687 6.701474 25 C 7.009133 4.999222 6.173569 4.079877 2.086759 26 C 4.698481 8.732789 12.401808 6.498252 7.843902 27 C 4.972887 8.058294 11.025084 4.852170 6.793276 28 C 6.073749 10.007897 13.503531 7.428438 8.888758 29 C 6.290310 9.423199 12.245556 6.034640 7.973729 30 C 6.755955 10.316569 13.431544 7.228125 8.945330 31 C 8.189651 11.715493 14.696640 8.467232 10.207237 32 H 2.789399 2.388163 6.068940 3.304411 4.041782 33 H 3.266429 3.868707 7.410777 2.536665 2.078904 34 H 3.217482 2.282724 6.429196 3.350222 2.061178 35 H 4.400460 4.968941 6.901816 2.509197 5.191926 36 H 4.818614 3.952696 5.428869 3.121368 5.134178 37 H 3.891808 4.675999 7.063259 3.836997 5.915729 38 H 5.159596 4.537283 6.319983 0.973348 2.547324 39 H 6.418940 4.489454 4.494670 2.348243 3.909383 40 H 6.954114 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423576 42 H 5.677803 2.970136 5.834069 4.872681 2.128586 43 H 2.451421 6.819074 11.090083 6.079145 6.630853 44 H 7.964983 5.998320 6.591662 4.683079 3.127525 45 H 4.424148 8.706187 12.639473 6.988174 8.073459 46 H 4.904784 7.434295 10.098649 3.923778 6.121243 47 H 6.774657 10.869783 14.500043 8.468454 9.801763 48 H 7.116453 9.900780 12.364542 6.202454 8.289173 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050256 2.253771 0.000000 9 N 7.614865 10.960875 13.052469 0.000000 10 C 3.212905 2.969901 4.411972 10.375044 0.000000 11 C 2.488290 4.469061 5.834434 10.046981 1.555569 12 C 3.591454 2.427744 3.601604 10.460627 1.547727 13 C 4.647700 3.294062 4.151067 11.797951 1.531821 14 C 2.992498 5.403142 6.895996 10.063039 2.546810 15 C 1.296341 4.946025 6.476623 8.869424 2.534463 16 C 5.514791 4.082704 4.243461 12.911771 2.561604 17 C 5.450041 3.618984 4.525404 12.160080 2.551318 18 C 1.380655 6.098936 7.853606 6.862625 4.405109 19 C 6.840177 4.972824 4.702783 14.201570 3.854647 20 C 6.787301 4.587849 4.959858 13.510341 3.842455 21 C 6.101923 2.198886 1.322852 12.519005 3.526182 22 C 2.315797 6.493489 7.948835 7.761806 4.760200 23 C 7.360925 5.157953 5.022128 14.445947 4.320771 24 C 2.460633 6.875637 8.792426 5.387740 5.527063 25 C 6.532788 1.321996 1.355529 12.113454 4.072704 26 C 3.739851 8.073589 9.903215 4.831538 6.815545 27 C 2.842071 6.699858 8.797567 4.832293 5.589358 28 C 4.878060 8.966183 10.884464 3.509093 7.921492 29 C 4.226366 7.747344 9.885633 3.508811 6.890424 30 C 5.071045 8.819339 10.875518 2.595989 7.952711 31 C 6.474993 9.978968 12.060907 1.158047 9.282901 32 H 3.328711 4.933699 5.913547 10.941319 2.140811 33 H 3.035554 2.721108 4.204850 9.490038 2.159684 34 H 3.997283 3.302533 3.914456 11.068190 2.200611 35 H 2.751942 5.337230 7.093674 9.272363 2.809935 36 H 4.032511 5.492110 6.787152 11.025440 2.769146 37 H 3.215177 6.409172 7.848746 10.085268 3.494352 38 H 3.798425 2.055016 4.152595 9.742268 1.936750 39 H 5.212524 3.575991 4.907046 11.446031 2.725052 40 H 7.583228 5.776677 5.184912 15.052245 4.715167 41 H 7.523281 5.202279 5.604319 13.909072 4.717950 42 H 6.401569 3.226319 2.155171 13.074828 3.916613 43 H 3.358696 7.324090 8.676476 7.724953 5.770662 44 H 7.265910 2.101911 2.150991 12.362597 4.910843 45 H 4.092489 8.464435 10.136175 5.635981 7.100396 46 H 2.469772 5.934684 8.094293 5.651522 4.806274 47 H 5.842816 9.923068 11.779211 3.488884 8.902559 48 H 4.861657 7.895891 10.097065 3.487790 7.224945 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840832 4.494067 17 C 3.548588 3.660852 1.395491 3.583349 4.888748 18 C 3.670975 4.425053 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854236 5.829410 20 C 4.723096 4.816309 2.436798 4.643023 6.144930 21 C 4.797913 2.527942 3.431167 6.002951 5.393953 22 C 3.914108 4.506137 6.162235 4.777043 2.434727 23 C 5.056846 5.074201 2.788950 5.161955 6.512713 24 C 4.940059 5.572652 7.019695 5.312339 3.585327 25 C 5.598239 3.473855 4.010415 6.515955 6.180184 26 C 6.159287 6.718070 8.317129 6.569296 4.720259 27 C 5.225250 5.824673 7.024807 5.364690 4.127750 28 C 7.354407 7.857633 9.422491 7.643537 5.971438 29 C 6.588631 7.106397 8.299043 6.631721 5.513394 30 C 7.537523 8.025847 9.413641 7.669412 6.301427 31 C 8.921441 9.363818 10.722224 8.981416 7.721564 32 H 1.095001 2.806554 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721662 1.089878 2.897596 4.203660 3.033419 35 H 2.160560 4.172268 3.510026 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766344 3.750258 39 H 3.735102 3.917190 2.133568 3.577497 4.908419 40 H 5.159418 5.044436 3.426072 5.645910 6.479875 41 H 5.604075 5.735670 3.423559 5.339432 6.999092 42 H 4.942015 2.860816 3.752143 6.229890 5.528747 43 H 4.948869 5.363848 7.158920 5.825760 3.494292 44 H 6.457708 4.456949 4.797636 7.243133 7.037785 45 H 6.334161 6.888183 8.583654 6.863365 4.839142 46 H 4.580908 5.215612 6.173633 4.623116 3.727999 47 H 8.291591 8.765667 10.410313 8.612306 6.866425 48 H 7.060383 7.543535 8.550319 6.972340 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402153 4.185293 6.869989 4.129251 4.805077 22 C 6.652195 7.247104 1.368375 8.007811 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910922 7.745814 1.475049 9.258178 9.116979 25 C 4.534315 4.153488 7.384578 5.130853 4.785855 26 C 9.125832 9.106621 2.508050 10.487311 10.473695 27 C 8.099316 7.516239 2.484395 9.395448 8.888560 28 C 10.321825 10.101031 3.778909 11.674712 11.479465 29 C 9.422811 8.687777 3.763815 10.700585 10.047393 30 C 10.454169 9.913477 4.266661 11.770939 11.286170 31 C 11.808168 11.139183 5.704587 13.109486 12.500502 32 H 2.765963 3.846647 4.315004 3.985915 4.811552 33 H 4.123121 4.471001 3.659848 5.449165 5.722602 34 H 2.942018 4.210124 4.680885 4.229876 5.209931 35 H 4.551448 3.774433 4.071501 5.567601 4.933472 36 H 3.381187 2.958792 5.335362 4.156255 3.803235 37 H 4.574384 4.589653 4.290037 5.532068 5.540543 38 H 3.962679 2.851452 4.917952 5.012591 4.165490 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335577 4.693696 7.095111 3.997580 5.204938 43 H 7.567751 8.282185 2.213693 8.914860 9.544958 44 H 5.408563 4.672783 8.125193 5.877513 5.188412 45 H 9.249262 9.498275 2.735438 10.614102 10.840236 46 H 7.330641 6.551154 2.673434 8.581845 7.912473 47 H 11.257845 11.134434 4.655182 12.619675 12.511558 48 H 9.762000 8.771662 4.633878 10.984087 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837812 0.000000 23 C 4.756556 8.826138 0.000000 24 C 7.934559 2.536669 9.768389 0.000000 25 C 2.091530 7.702335 5.217800 8.162959 0.000000 26 C 9.018403 3.022558 11.072187 1.401369 9.328399 27 C 8.100280 3.766764 9.714148 1.400860 7.980592 28 C 10.094726 4.404358 12.174967 2.421965 10.202561 29 C 9.281088 4.948091 10.948982 2.422034 8.982028 30 C 10.212496 5.203010 12.118534 2.791751 10.044351 31 C 11.474843 6.616758 13.395557 4.229693 11.163309 32 H 4.769749 4.230482 4.838647 5.697222 5.924840 33 H 3.245722 3.817287 6.102043 4.692543 3.888682 34 H 2.642746 4.444867 5.188090 5.972080 4.134697 35 H 6.321337 4.870028 5.694110 4.863491 6.510869 36 H 5.984518 5.798457 4.302510 6.375357 6.461746 37 H 6.875137 4.677801 5.930647 5.330816 7.535791 38 H 3.770864 5.622296 5.056985 5.623107 3.250998 39 H 4.680502 7.217184 3.372257 7.354251 4.238035 40 H 4.581415 8.524504 2.163060 9.986849 5.829517 41 H 5.641853 9.388827 2.141541 9.781191 5.300078 42 H 1.081185 6.861986 4.882252 8.273764 3.152447 43 H 7.557579 1.079923 9.796758 2.941684 8.488381 44 H 3.135873 8.551684 5.751254 8.775017 1.080506 45 H 9.162991 2.726934 11.317273 2.161999 9.694898 46 H 7.454914 4.031107 8.803341 2.146696 7.218851 47 H 10.969180 5.068157 13.169610 3.406309 11.139331 48 H 9.610260 5.890340 11.100749 3.406711 9.086198 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152554 8.075686 7.531571 8.391765 33 H 5.792718 4.971658 6.892156 6.215974 7.073033 34 H 7.002945 6.439678 8.235326 7.760954 8.568221 35 H 6.183868 4.662485 7.124311 5.845839 6.978325 36 H 7.651085 6.349443 8.708742 7.584985 8.678830 37 H 6.461447 5.534647 7.555080 6.775388 7.690722 38 H 6.962021 5.267238 7.824813 6.357193 7.560725 39 H 8.745055 6.945558 9.631535 8.025165 9.310940 40 H 11.157770 10.230830 12.393537 11.562803 12.578039 41 H 11.162448 9.422361 12.094515 10.502153 11.793642 42 H 9.287847 8.600842 10.443787 9.836339 10.691867 43 H 2.916092 4.304247 4.246767 5.302420 5.276889 44 H 9.947172 8.448656 10.720520 9.341140 10.442377 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398661 3.329165 0.000000 34 H 9.946912 2.562138 1.782539 0.000000 35 H 8.226908 3.061649 4.269608 4.699687 0.000000 36 H 9.963402 2.502391 4.747984 4.521844 1.777480 37 H 9.003324 2.488095 4.909166 4.831488 1.774752 38 H 8.741201 4.038719 2.568015 3.507107 3.450682 39 H 10.467930 4.301059 4.513787 4.670730 3.444615 40 H 13.943079 4.520720 6.127512 4.696261 6.453733 41 H 12.943855 5.785753 6.577199 6.217359 5.484675 42 H 12.000911 4.678422 3.636456 2.534656 6.707180 43 H 6.618954 5.166568 4.632186 5.206708 5.932625 44 H 11.473225 6.864981 4.778306 5.186492 7.124820 45 H 4.587350 6.825799 5.997193 7.006959 6.639289 46 H 4.600700 5.592627 4.468093 5.939805 3.822107 47 H 2.674357 8.951050 7.786850 9.075394 8.139031 48 H 2.673183 8.068002 6.701640 8.300836 6.074225 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963814 4.801232 0.000000 39 H 3.095568 4.632686 2.389881 0.000000 40 H 4.975491 6.200921 5.988353 4.955792 0.000000 41 H 4.460487 6.230147 4.724755 2.501792 4.297665 42 H 6.205220 6.991479 4.582163 5.346228 4.212517 43 H 6.842707 5.654934 6.600625 8.272143 9.365417 44 H 7.148528 8.296893 3.768045 4.598899 6.604830 45 H 7.950818 6.661163 7.482088 9.248868 11.196746 46 H 5.533367 4.945340 4.345955 5.923672 9.468854 47 H 9.689018 8.460598 8.859077 10.691139 13.301382 48 H 7.840477 7.199124 6.449699 8.003788 11.902854 41 42 43 44 45 41 H 0.000000 42 H 6.127871 0.000000 43 H 10.431208 7.513237 0.000000 44 H 5.502916 4.168881 9.341040 0.000000 45 H 11.600606 9.310684 2.267059 10.392976 0.000000 46 H 8.400485 8.022814 4.774072 7.655299 4.295411 47 H 13.147648 11.271455 4.702734 11.667789 2.461253 48 H 10.446532 10.256011 6.322295 9.330811 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6613778396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000765 -0.000003170 -0.000001975 2 9 0.000000480 -0.000002408 -0.000000155 3 9 -0.000000323 0.000001274 0.000000621 4 8 -0.000000347 0.000001384 0.000000671 5 7 -0.000000018 -0.000001157 0.000003139 6 7 0.000000162 -0.000000234 -0.000001575 7 7 -0.000000316 0.000000144 0.000003871 8 7 -0.000000066 -0.000001272 0.000005270 9 7 -0.000000494 0.000002738 -0.000001106 10 6 0.000000013 -0.000000003 0.000000273 11 6 0.000000159 -0.000000458 -0.000001566 12 6 0.000000206 -0.000001393 0.000001459 13 6 -0.000000137 0.000000349 0.000000334 14 6 -0.000000043 0.000001019 -0.000002762 15 6 0.000000319 -0.000001039 -0.000001666 16 6 0.000000192 -0.000000871 0.000000151 17 6 -0.000000413 0.000001931 0.000000704 18 6 0.000000284 -0.000001116 -0.000001718 19 6 0.000000112 -0.000000604 0.000000227 20 6 -0.000000503 0.000002259 0.000000761 21 6 0.000000219 -0.000001973 0.000003947 22 6 0.000000705 -0.000002762 -0.000001877 23 6 -0.000000217 0.000000979 0.000000557 24 6 0.000000184 -0.000000306 -0.000001588 25 6 -0.000000354 0.000000199 0.000005351 26 6 0.000000351 -0.000001159 -0.000001986 27 6 -0.000000232 0.000001336 -0.000001041 28 6 0.000000191 -0.000000379 -0.000001848 29 6 -0.000000377 0.000002137 -0.000000932 30 6 -0.000000177 0.000001272 -0.000001342 31 6 -0.000000321 0.000002123 -0.000001222 32 1 0.000000426 -0.000001438 -0.000001935 33 1 0.000000199 -0.000001424 0.000001611 34 1 0.000000453 -0.000002589 0.000001020 35 1 -0.000000263 0.000002007 -0.000002394 36 1 -0.000000123 0.000001482 -0.000002688 37 1 0.000000115 0.000000663 -0.000004026 38 1 -0.000000422 0.000001550 0.000001879 39 1 -0.000000634 0.000002902 0.000000836 40 1 0.000000325 -0.000001599 0.000000072 41 1 -0.000000775 0.000003481 0.000000989 42 1 0.000000434 -0.000003129 0.000003438 43 1 0.000000883 -0.000003734 -0.000002081 44 1 -0.000000588 0.000001031 0.000006208 45 1 0.000000633 -0.000002403 -0.000002445 46 1 -0.000000357 0.000001971 -0.000000742 47 1 0.000000345 -0.000001007 -0.000002198 48 1 -0.000000655 0.000003395 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001710 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 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= 6.05D-11 DEPred=-1.63D-11 R=-3.71D+00 Trust test=-3.71D+00 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.91715099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62292 0.37708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 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 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.108694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550574 2.613068 2 9 0 -3.555507 -0.924488 1.740376 3 9 0 -6.938738 -0.986766 -1.491329 4 8 0 -0.783483 0.306931 -1.221746 5 7 0 -2.203938 2.004666 0.784552 6 7 0 1.569242 -1.036892 0.238652 7 7 0 -1.994785 2.742637 -0.325228 8 7 0 -3.829912 3.466266 0.764798 9 7 0 8.696929 0.780190 -1.731237 10 6 0 -1.506683 -0.179444 -0.116631 11 6 0 -0.867547 -1.537791 0.291039 12 6 0 -1.387867 0.834095 1.047018 13 6 0 -2.976268 -0.397499 -0.489792 14 6 0 -0.783497 -2.491112 -0.903671 15 6 0 0.498765 -1.349441 0.899630 16 6 0 -3.934638 -0.764442 0.453133 17 6 0 -3.420281 -0.237475 -1.803047 18 6 0 2.669160 -0.932609 1.066610 19 6 0 -5.270056 -0.968565 0.152859 20 6 0 -4.752035 -0.433274 -2.158132 21 6 0 -3.306793 2.438560 1.412953 22 6 0 2.416284 -1.173662 2.389635 23 6 0 -5.651810 -0.795551 -1.168961 24 6 0 3.973952 -0.574159 0.479411 25 6 0 -2.993637 3.608028 -0.292560 26 6 0 5.158127 -0.666391 1.223090 27 6 0 4.034351 -0.132041 -0.848479 28 6 0 6.375396 -0.316914 0.660537 29 6 0 5.247171 0.218445 -1.422414 30 6 0 6.421052 0.127679 -0.666449 31 6 0 7.681720 0.489104 -1.256166 32 1 0 -1.519437 -1.969353 1.057735 33 1 0 -0.343558 1.144349 1.131947 34 1 0 -1.718977 0.407368 1.993646 35 1 0 -0.125217 -2.073266 -1.666059 36 1 0 -1.773572 -2.651019 -1.336573 37 1 0 -0.383524 -3.455335 -0.583051 38 1 0 -1.026598 1.241772 -1.341648 39 1 0 -2.695069 0.039477 -2.559113 40 1 0 -5.980301 -1.249132 0.920341 41 1 0 -5.093598 -0.310064 -3.178662 42 1 0 -3.674868 1.985496 2.323016 43 1 0 3.095589 -1.143329 3.228598 44 1 0 -3.115179 4.364806 -1.054142 45 1 0 5.135385 -1.024898 2.246370 46 1 0 3.117503 -0.064846 -1.422009 47 1 0 7.289592 -0.391488 1.238424 48 1 0 5.290844 0.562767 -2.449561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531227 4.239656 6.295513 0.000000 5 N 4.975515 3.364563 6.045381 2.987512 0.000000 6 N 2.561245 5.341429 8.682227 3.077977 4.877086 7 N 5.885794 4.488917 6.301658 2.864203 1.349057 8 N 7.045062 4.506192 5.880850 4.817518 2.186425 9 N 9.345236 12.848354 15.737018 9.505880 11.254218 10 C 3.802583 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569807 2.876112 6.369529 2.406341 1.450895 13 C 4.990132 2.363660 4.129343 2.416668 2.826809 14 C 3.953227 4.138761 6.363598 2.816065 5.007971 15 C 1.744557 4.162278 7.820783 2.981269 4.309046 16 C 5.225259 1.351425 3.585384 3.725968 3.282243 17 C 6.219613 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261031 9.942720 4.323630 5.696861 19 C 6.536646 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144167 4.593010 21 C 5.820248 3.388090 5.775702 4.225231 1.341433 22 C 1.715280 6.012147 10.129819 5.047053 5.833053 23 C 7.480530 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642350 11.096885 5.128688 6.701475 25 C 7.009134 4.999223 6.173572 4.079878 2.086759 26 C 4.698481 8.732790 12.401808 6.498255 7.843906 27 C 4.972887 8.058293 11.025085 4.852170 6.793273 28 C 6.073749 10.007898 13.503532 7.428440 8.888761 29 C 6.290309 9.423199 12.245556 6.034641 7.973726 30 C 6.755955 10.316569 13.431545 7.228127 8.945330 31 C 8.189651 11.715493 14.696642 8.467233 10.207237 32 H 2.789399 2.388164 6.068939 3.304411 4.041782 33 H 3.266430 3.868706 7.410777 2.536666 2.078904 34 H 3.217483 2.282724 6.429196 3.350222 2.061178 35 H 4.400459 4.968941 6.901817 2.509196 5.191927 36 H 4.818614 3.952698 5.428870 3.121367 5.134179 37 H 3.891807 4.676000 7.063259 3.836997 5.915730 38 H 5.159596 4.537283 6.319983 0.973348 2.547325 39 H 6.418940 4.489454 4.494670 2.348243 3.909383 40 H 6.954113 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423577 42 H 5.677803 2.970138 5.834073 4.872682 2.128586 43 H 2.451421 6.819074 11.090083 6.079147 6.630854 44 H 7.964984 5.998321 6.591665 4.683080 3.127525 45 H 4.424148 8.706189 12.639474 6.988176 8.073465 46 H 4.904784 7.434294 10.098650 3.923776 6.121236 47 H 6.774657 10.869784 14.500044 8.468457 9.801768 48 H 7.116452 9.900779 12.364543 6.202453 8.289168 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050256 2.253771 0.000000 9 N 7.614865 10.960876 13.052468 0.000000 10 C 3.212905 2.969901 4.411973 10.375045 0.000000 11 C 2.488290 4.469062 5.834435 10.046982 1.555569 12 C 3.591454 2.427744 3.601604 10.460627 1.547727 13 C 4.647700 3.294062 4.151070 11.797952 1.531821 14 C 2.992498 5.403142 6.895998 10.063039 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514791 4.082704 4.243464 12.911771 2.561604 17 C 5.450041 3.618985 4.525408 12.160081 2.551318 18 C 1.380655 6.098937 7.853606 6.862625 4.405109 19 C 6.840177 4.972824 4.702787 14.201571 3.854647 20 C 6.787302 4.587850 4.959863 13.510342 3.842455 21 C 6.101923 2.198886 1.322852 12.519004 3.526183 22 C 2.315797 6.493490 7.948835 7.761806 4.760201 23 C 7.360925 5.157954 5.022133 14.445948 4.320771 24 C 2.460633 6.875638 8.792426 5.387740 5.527063 25 C 6.532789 1.321996 1.355529 12.113455 4.072705 26 C 3.739851 8.073594 9.903218 4.831538 6.815546 27 C 2.842072 6.699855 8.797563 4.832293 5.589357 28 C 4.878060 8.966187 10.884467 3.509093 7.921493 29 C 4.226366 7.747341 9.885629 3.508811 6.890423 30 C 5.071045 8.819340 10.875518 2.595989 7.952711 31 C 6.474993 9.978969 12.060906 1.158047 9.282901 32 H 3.328711 4.933700 5.913549 10.941319 2.140811 33 H 3.035554 2.721109 4.204849 9.490039 2.159684 34 H 3.997284 3.302533 3.914456 11.068191 2.200610 35 H 2.751942 5.337230 7.093676 9.272362 2.809935 36 H 4.032511 5.492110 6.787155 11.025440 2.769146 37 H 3.215176 6.409172 7.848748 10.085268 3.494352 38 H 3.798426 2.055016 4.152597 9.742269 1.936750 39 H 5.212524 3.575991 4.907050 11.446032 2.725052 40 H 7.583228 5.776677 5.184915 15.052246 4.715167 41 H 7.523281 5.202279 5.604324 13.909074 4.717950 42 H 6.401569 3.226319 2.155171 13.074827 3.916614 43 H 3.358696 7.324092 8.676476 7.724952 5.770662 44 H 7.265910 2.101911 2.150991 12.362598 4.910844 45 H 4.092488 8.464442 10.136181 5.635982 7.100398 46 H 2.469774 5.934677 8.094285 5.651522 4.806272 47 H 5.842815 9.923074 11.779216 3.488884 8.902561 48 H 4.861658 7.895886 10.097058 3.487790 7.224944 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840833 4.494067 17 C 3.548587 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425053 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854237 5.829410 20 C 4.723096 4.816309 2.436798 4.643023 6.144930 21 C 4.797914 2.527942 3.431169 6.002953 5.393953 22 C 3.914108 4.506138 6.162236 4.777043 2.434727 23 C 5.056846 5.074201 2.788950 5.161955 6.512713 24 C 4.940059 5.572653 7.019695 5.312339 3.585327 25 C 5.598240 3.473855 4.010418 6.515956 6.180185 26 C 6.159287 6.718073 8.317130 6.569294 4.720259 27 C 5.225251 5.824671 7.024807 5.364692 4.127750 28 C 7.354406 7.857636 9.422493 7.643535 5.971438 29 C 6.588632 7.106395 8.299044 6.631723 5.513394 30 C 7.537523 8.025847 9.413642 7.669411 6.301427 31 C 8.921442 9.363818 10.722225 8.981416 7.721564 32 H 1.095001 2.806554 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642436 34 H 2.721663 1.089878 2.897595 4.203661 3.033419 35 H 2.160560 4.172268 3.510027 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766343 3.750258 39 H 3.735101 3.917190 2.133568 3.577496 4.908418 40 H 5.159418 5.044436 3.426072 5.645911 6.479875 41 H 5.604074 5.735671 3.423559 5.339432 6.999092 42 H 4.942017 2.860816 3.752146 6.229892 5.528747 43 H 4.948869 5.363849 7.158920 5.825760 3.494292 44 H 6.457709 4.456949 4.797639 7.243134 7.037786 45 H 6.334160 6.888188 8.583655 6.863360 4.839142 46 H 4.580909 5.215607 6.173632 4.623121 3.728000 47 H 8.291590 8.765671 10.410315 8.612303 6.866425 48 H 7.060384 7.543531 8.550318 6.972343 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402156 4.185296 6.869989 4.129254 4.805081 22 C 6.652196 7.247105 1.368375 8.007812 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910922 7.745815 1.475049 9.258178 9.116980 25 C 4.534317 4.153491 7.384578 5.130856 4.785858 26 C 9.125833 9.106622 2.508050 10.487311 10.473696 27 C 8.099316 7.516240 2.484395 9.395448 8.888560 28 C 10.321826 10.101032 3.778910 11.674713 11.479466 29 C 9.422811 8.687777 3.763815 10.700586 10.047394 30 C 10.454170 9.913478 4.266661 11.770940 11.286171 31 C 11.808169 11.139184 5.704587 13.109487 12.500503 32 H 2.765963 3.846646 4.315004 3.985915 4.811551 33 H 4.123121 4.471001 3.659849 5.449165 5.722602 34 H 2.942018 4.210123 4.680885 4.229875 5.209930 35 H 4.551449 3.774433 4.071500 5.567602 4.933473 36 H 3.381188 2.958792 5.335362 4.156256 3.803235 37 H 4.574384 4.589652 4.290036 5.532068 5.540543 38 H 3.962680 2.851452 4.917953 5.012591 4.165490 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335580 4.693699 7.095110 3.997584 5.204941 43 H 7.567751 8.282185 2.213693 8.914860 9.544959 44 H 5.408565 4.672786 8.125193 5.877515 5.188415 45 H 9.249263 9.498276 2.735438 10.614102 10.840237 46 H 7.330640 6.551154 2.673434 8.581845 7.912474 47 H 11.257846 11.134435 4.655182 12.619676 12.511559 48 H 9.761999 8.771663 4.633878 10.984087 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837812 0.000000 23 C 4.756560 8.826139 0.000000 24 C 7.934559 2.536669 9.768390 0.000000 25 C 2.091530 7.702336 5.217803 8.162960 0.000000 26 C 9.018406 3.022558 11.072188 1.401369 9.328404 27 C 8.100276 3.766763 9.714149 1.400860 7.980588 28 C 10.094729 4.404358 12.174968 2.421965 10.202565 29 C 9.281084 4.948091 10.948983 2.422034 8.982024 30 C 10.212495 5.203010 12.118535 2.791751 10.044351 31 C 11.474842 6.616757 13.395558 4.229693 11.163309 32 H 4.769751 4.230482 4.838647 5.697222 5.924841 33 H 3.245722 3.817288 6.102043 4.692543 3.888682 34 H 2.642745 4.444868 5.188090 5.972080 4.134697 35 H 6.321338 4.870027 5.694111 4.863491 6.510870 36 H 5.984520 5.798457 4.302510 6.375356 6.461748 37 H 6.875139 4.677801 5.930648 5.330816 7.535792 38 H 3.770865 5.622297 5.056985 5.623109 3.250999 39 H 4.680504 7.217184 3.372257 7.354252 4.238038 40 H 4.581418 8.524504 2.163060 9.986849 5.829520 41 H 5.641856 9.388827 2.141541 9.781192 5.300082 42 H 1.081185 6.861986 4.882256 8.273763 3.152447 43 H 7.557579 1.079923 9.796758 2.941684 8.488382 44 H 3.135873 8.551685 5.751257 8.775017 1.080506 45 H 9.162997 2.726934 11.317274 2.161999 9.694905 46 H 7.454907 4.031106 8.803342 2.146696 7.218843 47 H 10.969184 5.068157 13.169611 3.406309 11.139337 48 H 9.610254 5.890340 11.100750 3.406711 9.086192 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805506 6.152555 8.075686 7.531572 8.391765 33 H 5.792722 4.971655 6.892159 6.215972 7.073033 34 H 7.002948 6.439676 8.235329 7.760952 8.568221 35 H 6.183866 4.662488 7.124309 5.845841 6.978324 36 H 7.651083 6.349445 8.708740 7.584986 8.678830 37 H 6.461443 5.534650 7.555077 6.775391 7.690722 38 H 6.962024 5.267237 7.824816 6.357192 7.560726 39 H 8.745056 6.945559 9.631536 8.025166 9.310941 40 H 11.157770 10.230830 12.393538 11.562803 12.578040 41 H 11.162449 9.422362 12.094516 10.502154 11.793643 42 H 9.287850 8.600838 10.443789 9.836336 10.691866 43 H 2.916093 4.304246 4.246767 5.302419 5.276889 44 H 9.947177 8.448652 10.720524 9.341136 10.442378 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398662 3.329165 0.000000 34 H 9.946912 2.562138 1.782539 0.000000 35 H 8.226908 3.061649 4.269608 4.699687 0.000000 36 H 9.963402 2.502391 4.747984 4.521844 1.777480 37 H 9.003324 2.488095 4.909166 4.831488 1.774752 38 H 8.741202 4.038719 2.568015 3.507107 3.450681 39 H 10.467931 4.301058 4.513787 4.670730 3.444614 40 H 13.943080 4.520720 6.127512 4.696260 6.453734 41 H 12.943856 5.785753 6.577199 6.217359 5.484676 42 H 12.000910 4.678424 3.636455 2.534656 6.707182 43 H 6.618953 5.166568 4.632187 5.206709 5.932625 44 H 11.473226 6.864983 4.778306 5.186492 7.124821 45 H 4.587350 6.825797 5.997199 7.006964 6.639285 46 H 4.600700 5.592628 4.468086 5.939801 3.822112 47 H 2.674357 8.951050 7.786855 9.075398 8.139028 48 H 2.673183 8.068003 6.701635 8.300833 6.074229 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801231 0.000000 39 H 3.095566 4.632685 2.389881 0.000000 40 H 4.975492 6.200922 5.988353 4.955792 0.000000 41 H 4.460487 6.230147 4.724755 2.501792 4.297665 42 H 6.205223 6.991481 4.582163 5.346231 4.212521 43 H 6.842707 5.654933 6.600627 8.272143 9.365417 44 H 7.148529 8.296895 3.768046 4.598902 6.604832 45 H 7.950814 6.661157 7.482092 9.248869 11.196746 46 H 5.533372 4.945347 4.345950 5.923672 9.468854 47 H 9.689015 8.460593 8.859081 10.691140 13.301383 48 H 7.840480 7.199129 6.449697 8.003789 11.902854 41 42 43 44 45 41 H 0.000000 42 H 6.127875 0.000000 43 H 10.431208 7.513236 0.000000 44 H 5.502920 4.168881 9.341041 0.000000 45 H 11.600607 9.310688 2.267061 10.392983 0.000000 46 H 8.400485 8.022807 4.774071 7.655291 4.295411 47 H 13.147649 11.271458 4.702735 11.667795 2.461253 48 H 10.446534 10.256005 6.322293 9.330804 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612062961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1658. 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 3.33D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 2 cycles NFock= 2 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 0.000000747 -0.000003174 -0.000001956 2 9 0.000000511 -0.000002436 -0.000000126 3 9 -0.000000282 0.000001286 0.000000628 4 8 -0.000000320 0.000001426 0.000000685 5 7 0.000000050 -0.000001191 0.000003127 6 7 0.000000174 -0.000000190 -0.000001515 7 7 -0.000000208 0.000000294 0.000003919 8 7 -0.000000041 -0.000001295 0.000005280 9 7 -0.000000533 0.000002747 -0.000001085 10 6 -0.000000000 0.000000008 0.000000245 11 6 0.000000183 -0.000000445 -0.000001553 12 6 0.000000208 -0.000001430 0.000001460 13 6 -0.000000070 0.000000373 0.000000382 14 6 -0.000000036 0.000001027 -0.000002747 15 6 0.000000334 -0.000001088 -0.000001688 16 6 0.000000130 -0.000000878 0.000000179 17 6 -0.000000466 0.000001934 0.000000618 18 6 0.000000346 -0.000001134 -0.000001746 19 6 0.000000098 -0.000000610 0.000000212 20 6 -0.000000521 0.000002261 0.000000774 21 6 0.000000090 -0.000001941 0.000003902 22 6 0.000000690 -0.000002736 -0.000001964 23 6 -0.000000222 0.000000983 0.000000538 24 6 0.000000167 -0.000000308 -0.000001586 25 6 -0.000000412 0.000000089 0.000005297 26 6 0.000000272 -0.000001093 -0.000002004 27 6 -0.000000228 0.000001254 -0.000000995 28 6 0.000000160 -0.000000370 -0.000001684 29 6 -0.000000526 0.000002077 -0.000001032 30 6 -0.000000281 0.000001247 -0.000001287 31 6 -0.000000063 0.000002166 -0.000001344 32 1 0.000000400 -0.000001434 -0.000001919 33 1 0.000000197 -0.000001427 0.000001586 34 1 0.000000459 -0.000002602 0.000001044 35 1 -0.000000261 0.000002007 -0.000002398 36 1 -0.000000139 0.000001478 -0.000002695 37 1 0.000000113 0.000000666 -0.000004024 38 1 -0.000000431 0.000001547 0.000001890 39 1 -0.000000638 0.000002908 0.000000825 40 1 0.000000328 -0.000001601 0.000000066 41 1 -0.000000766 0.000003487 0.000001002 42 1 0.000000426 -0.000003154 0.000003449 43 1 0.000000885 -0.000003733 -0.000002060 44 1 -0.000000583 0.000001021 0.000006225 45 1 0.000000642 -0.000002342 -0.000002430 46 1 -0.000000325 0.000001923 -0.000000758 47 1 0.000000367 -0.000000948 -0.000002181 48 1 -0.000000626 0.000003350 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000057 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -1.64D-11 DEPred=-4.11D-12 R= 3.98D+00 Trust test= 3.98D+00 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-8.14541493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41389 0.58611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61872 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 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91335 0.00000 -0.00000 0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 -0.00000 0.00000 1.87174 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 0.00000 -0.00000 0.00000 -0.00000 1.92746 A22 1.89919 0.00000 -0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 -0.00000 0.00000 1.87773 A24 1.89413 0.00000 -0.00000 0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13222 0.00000 -0.00000 0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 0.00000 2.11551 A29 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 A30 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 -0.00000 0.00000 -0.00000 1.89555 A36 1.98878 0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 -0.00000 0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 0.00000 2.06345 A44 2.09232 0.00000 -0.00000 0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 -0.00000 0.00000 2.20331 A48 2.04214 0.00000 -0.00000 0.00000 -0.00000 2.04214 A49 2.11465 -0.00000 0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 -0.00000 0.00000 0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 -0.00000 0.00000 -0.00000 2.12465 A53 2.09167 0.00000 0.00000 -0.00000 0.00000 2.09167 A54 1.92503 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00406 D25 3.13231 0.00000 -0.00000 0.00000 -0.00000 3.13231 D26 0.01601 -0.00000 0.00000 -0.00000 0.00000 0.01601 D27 -3.13318 0.00000 0.00000 0.00000 0.00000 -3.13318 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 -0.92888 -0.00000 -0.00000 0.00000 -0.00000 -0.92888 D31 1.22447 -0.00000 -0.00000 0.00000 -0.00000 1.22447 D32 -3.00921 -0.00000 -0.00000 0.00000 -0.00000 -3.00921 D33 -2.99496 -0.00000 -0.00000 0.00000 0.00000 -2.99496 D34 -0.84161 -0.00000 -0.00000 0.00000 0.00000 -0.84161 D35 1.20790 -0.00000 -0.00000 0.00000 0.00000 1.20790 D36 1.16506 0.00000 -0.00000 0.00000 0.00000 1.16506 D37 -2.96477 0.00000 -0.00000 0.00000 0.00000 -2.96477 D38 -0.91527 -0.00000 -0.00000 0.00000 0.00000 -0.91527 D39 1.29053 0.00000 0.00000 0.00000 0.00000 1.29053 D40 -0.78989 -0.00000 0.00000 0.00000 0.00000 -0.78989 D41 -2.90117 -0.00000 0.00000 0.00000 0.00000 -2.90117 D42 -2.94490 0.00000 0.00000 0.00000 0.00000 -2.94490 D43 1.25786 -0.00000 0.00000 0.00000 0.00000 1.25786 D44 -0.85342 -0.00000 0.00000 -0.00000 0.00000 -0.85342 D45 -0.83210 0.00000 0.00000 0.00000 0.00000 -0.83210 D46 -2.91253 0.00000 0.00000 0.00000 0.00000 -2.91253 D47 1.25938 0.00000 0.00000 0.00000 0.00000 1.25938 D48 -3.04268 0.00000 -0.00000 -0.00000 -0.00000 -3.04268 D49 0.10015 -0.00000 -0.00000 -0.00000 -0.00000 0.10015 D50 1.18218 -0.00000 -0.00000 -0.00000 -0.00000 1.18218 D51 -1.95817 -0.00000 -0.00000 -0.00000 -0.00000 -1.95817 D52 -0.93663 0.00000 -0.00000 -0.00000 -0.00000 -0.93663 D53 2.20620 0.00000 -0.00000 -0.00000 -0.00000 2.20620 D54 1.10610 -0.00000 -0.00000 -0.00000 -0.00000 1.10610 D55 -0.99505 -0.00000 -0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08737 -0.00000 -0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 0.00000 -0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 0.00000 -0.00000 -0.00000 -0.00000 3.11899 D59 1.02667 0.00000 -0.00000 -0.00000 -0.00000 1.02667 D60 -3.12888 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00401 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 -0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 0.00000 0.00000 -0.00000 0.00000 -0.00701 D85 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D86 -3.12664 0.00000 -0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95712 -0.00000 -0.00000 -0.00000 -0.00000 -2.95712 D90 0.18455 -0.00000 -0.00000 -0.00000 -0.00000 0.18454 D91 0.19263 -0.00000 -0.00000 -0.00000 -0.00000 0.19263 D92 -2.94889 -0.00000 -0.00000 -0.00000 -0.00000 -2.94890 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 -0.00219 0.00000 -0.00000 0.00000 0.00000 -0.00219 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 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 -0.00000 0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 -0.00000 -0.00000 0.02108 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12058 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D105 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.485370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550573 2.613067 2 9 0 -3.555506 -0.924490 1.740375 3 9 0 -6.938738 -0.986764 -1.491329 4 8 0 -0.783483 0.306932 -1.221746 5 7 0 -2.203938 2.004666 0.784553 6 7 0 1.569242 -1.036893 0.238651 7 7 0 -1.994786 2.742636 -0.325227 8 7 0 -3.829911 3.466265 0.764801 9 7 0 8.696929 0.780189 -1.731236 10 6 0 -1.506683 -0.179444 -0.116631 11 6 0 -0.867547 -1.537791 0.291038 12 6 0 -1.387867 0.834094 1.047019 13 6 0 -2.976268 -0.397499 -0.489793 14 6 0 -0.783497 -2.491112 -0.903673 15 6 0 0.498764 -1.349442 0.899629 16 6 0 -3.934638 -0.764442 0.453133 17 6 0 -3.420281 -0.237473 -1.803047 18 6 0 2.669160 -0.932609 1.066609 19 6 0 -5.270055 -0.968565 0.152859 20 6 0 -4.752035 -0.433271 -2.158132 21 6 0 -3.306793 2.438559 1.412955 22 6 0 2.416283 -1.173661 2.389635 23 6 0 -5.651810 -0.795549 -1.168961 24 6 0 3.973951 -0.574159 0.479411 25 6 0 -2.993638 3.608027 -0.292558 26 6 0 5.158126 -0.666385 1.223092 27 6 0 4.034352 -0.132048 -0.848482 28 6 0 6.375395 -0.316908 0.660539 29 6 0 5.247172 0.218438 -1.422416 30 6 0 6.421052 0.127678 -0.666449 31 6 0 7.681720 0.489103 -1.256166 32 1 0 -1.519437 -1.969354 1.057733 33 1 0 -0.343558 1.144348 1.131947 34 1 0 -1.718977 0.407367 1.993646 35 1 0 -0.125217 -2.073265 -1.666060 36 1 0 -1.773571 -2.651019 -1.336575 37 1 0 -0.383524 -3.455335 -0.583054 38 1 0 -1.026598 1.241772 -1.341647 39 1 0 -2.695069 0.039480 -2.559113 40 1 0 -5.980301 -1.249133 0.920341 41 1 0 -5.093599 -0.310060 -3.178662 42 1 0 -3.674867 1.985495 2.323018 43 1 0 3.095588 -1.143327 3.228598 44 1 0 -3.115180 4.364805 -1.054140 45 1 0 5.135384 -1.024886 2.246374 46 1 0 3.117505 -0.064858 -1.422013 47 1 0 7.289590 -0.391477 1.238428 48 1 0 5.290846 0.562755 -2.449565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531226 4.239656 6.295513 0.000000 5 N 4.975513 3.364564 6.045380 2.987512 0.000000 6 N 2.561245 5.341428 8.682227 3.077977 4.877086 7 N 5.885792 4.488917 6.301656 2.864202 1.349057 8 N 7.045059 4.506193 5.880850 4.817518 2.186425 9 N 9.345236 12.848354 15.737019 9.505881 11.254219 10 C 3.802582 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569805 2.876112 6.369529 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826808 14 C 3.953228 4.138760 6.363599 2.816065 5.007971 15 C 1.744557 4.162277 7.820783 2.981269 4.309046 16 C 5.225258 1.351425 3.585384 3.725968 3.282243 17 C 6.219613 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261030 9.942720 4.323630 5.696860 19 C 6.536645 2.337056 2.342687 4.862691 4.317432 20 C 7.373750 4.107473 2.352159 4.144167 4.593009 21 C 5.820245 3.388092 5.775702 4.225231 1.341433 22 C 1.715280 6.012145 10.129819 5.047052 5.833051 23 C 7.480529 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642349 11.096884 5.128688 6.701474 25 C 7.009131 4.999223 6.173570 4.079878 2.086759 26 C 4.698480 8.732788 12.401808 6.498253 7.843903 27 C 4.972887 8.058294 11.025085 4.852171 6.793277 28 C 6.073749 10.007897 13.503532 7.428439 8.888758 29 C 6.290309 9.423199 12.245557 6.034642 7.973729 30 C 6.755955 10.316569 13.431545 7.228127 8.945331 31 C 8.189651 11.715493 14.696642 8.467233 10.207238 32 H 2.789400 2.388163 6.068939 3.304411 4.041782 33 H 3.266428 3.868707 7.410777 2.536665 2.078904 34 H 3.217480 2.282724 6.429196 3.350222 2.061178 35 H 4.400460 4.968941 6.901817 2.509196 5.191926 36 H 4.818615 3.952697 5.428870 3.121367 5.134179 37 H 3.891809 4.675999 7.063259 3.836997 5.915729 38 H 5.159595 4.537283 6.319983 0.973348 2.547324 39 H 6.418940 4.489454 4.494670 2.348243 3.909382 40 H 6.954112 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423576 42 H 5.677800 2.970140 5.834074 4.872682 2.128586 43 H 2.451421 6.819073 11.090082 6.079145 6.630851 44 H 7.964982 5.998320 6.591662 4.683080 3.127525 45 H 4.424148 8.706187 12.639473 6.988174 8.073459 46 H 4.904784 7.434296 10.098650 3.923779 6.121243 47 H 6.774657 10.869782 14.500043 8.468456 9.801764 48 H 7.116453 9.900780 12.364544 6.202455 8.289174 6 7 8 9 10 6 N 0.000000 7 N 5.225428 0.000000 8 N 7.050257 2.253771 0.000000 9 N 7.614865 10.960878 13.052469 0.000000 10 C 3.212905 2.969900 4.411973 10.375045 0.000000 11 C 2.488290 4.469061 5.834435 10.046982 1.555569 12 C 3.591454 2.427744 3.601604 10.460627 1.547727 13 C 4.647700 3.294061 4.151070 11.797952 1.531821 14 C 2.992497 5.403141 6.895998 10.063039 2.546810 15 C 1.296341 4.946025 6.476623 8.869424 2.534463 16 C 5.514791 4.082703 4.243464 12.911771 2.561604 17 C 5.450041 3.618983 4.525408 12.160082 2.551318 18 C 1.380655 6.098936 7.853605 6.862625 4.405109 19 C 6.840177 4.972823 4.702787 14.201571 3.854647 20 C 6.787302 4.587848 4.959862 13.510343 3.842455 21 C 6.101923 2.198886 1.322852 12.519004 3.526184 22 C 2.315797 6.493488 7.948833 7.761806 4.760200 23 C 7.360925 5.157952 5.022133 14.445949 4.320771 24 C 2.460633 6.875638 8.792426 5.387740 5.527063 25 C 6.532789 1.321996 1.355529 12.113456 4.072704 26 C 3.739851 8.073591 9.903214 4.831538 6.815545 27 C 2.842071 6.699859 8.797567 4.832293 5.589358 28 C 4.878060 8.966185 10.884463 3.509093 7.921493 29 C 4.226366 7.747345 9.885633 3.508812 6.890424 30 C 5.071045 8.819341 10.875518 2.595989 7.952711 31 C 6.474993 9.978970 12.060907 1.158047 9.282901 32 H 3.328711 4.933699 5.913549 10.941320 2.140811 33 H 3.035555 2.721109 4.204849 9.490039 2.159684 34 H 3.997283 3.302533 3.914456 11.068191 2.200611 35 H 2.751942 5.337230 7.093676 9.272363 2.809935 36 H 4.032511 5.492110 6.787155 11.025440 2.769146 37 H 3.215176 6.409171 7.848748 10.085267 3.494352 38 H 3.798426 2.055016 4.152597 9.742269 1.936750 39 H 5.212525 3.575989 4.907049 11.446033 2.725052 40 H 7.583228 5.776676 5.184916 15.052246 4.715167 41 H 7.523282 5.202277 5.604323 13.909074 4.717950 42 H 6.401569 3.226319 2.155171 13.074826 3.916615 43 H 3.358696 7.324090 8.676473 7.724953 5.770661 44 H 7.265911 2.101911 2.150991 12.362599 4.910844 45 H 4.092488 8.464436 10.136174 5.635982 7.100396 46 H 2.469773 5.934685 8.094293 5.651522 4.806274 47 H 5.842816 9.923070 11.779211 3.488884 8.902560 48 H 4.861657 7.895893 10.097065 3.487790 7.224946 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840833 4.494067 17 C 3.548588 3.660852 1.395490 3.583350 4.888748 18 C 3.670975 4.425053 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854237 5.829410 20 C 4.723097 4.816308 2.436798 4.643024 6.144930 21 C 4.797914 2.527943 3.431169 6.002953 5.393952 22 C 3.914108 4.506136 6.162235 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161956 6.512713 24 C 4.940059 5.572652 7.019695 5.312339 3.585327 25 C 5.598240 3.473855 4.010417 6.515956 6.180185 26 C 6.159287 6.718070 8.317130 6.569295 4.720259 27 C 5.225250 5.824673 7.024807 5.364690 4.127750 28 C 7.354407 7.857634 9.422492 7.643537 5.971438 29 C 6.588631 7.106398 8.299044 6.631721 5.513394 30 C 7.537523 8.025847 9.413642 7.669411 6.301427 31 C 8.921442 9.363819 10.722225 8.981416 7.721564 32 H 1.095001 2.806554 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642436 34 H 2.721662 1.089878 2.897596 4.203660 3.033418 35 H 2.160560 4.172268 3.510027 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766343 3.750258 39 H 3.735102 3.917190 2.133568 3.577497 4.908419 40 H 5.159418 5.044436 3.426072 5.645911 6.479875 41 H 5.604075 5.735670 3.423559 5.339433 6.999093 42 H 4.942017 2.860816 3.752147 6.229893 5.528747 43 H 4.948869 5.363847 7.158919 5.825761 3.494292 44 H 6.457709 4.456949 4.797637 7.243133 7.037786 45 H 6.334161 6.888183 8.583654 6.863364 4.839142 46 H 4.580908 5.215612 6.173634 4.623116 3.727999 47 H 8.291591 8.765668 10.410314 8.612305 6.866425 48 H 7.060383 7.543535 8.550320 6.972340 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402156 4.185296 6.869988 4.129254 4.805081 22 C 6.652195 7.247104 1.368375 8.007811 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910922 7.745815 1.475049 9.258178 9.116980 25 C 4.534316 4.153489 7.384578 5.130855 4.785856 26 C 9.125832 9.106622 2.508050 10.487311 10.473696 27 C 8.099316 7.516241 2.484395 9.395448 8.888561 28 C 10.321825 10.101032 3.778909 11.674712 11.479466 29 C 9.422811 8.687778 3.763815 10.700586 10.047395 30 C 10.454170 9.913478 4.266661 11.770940 11.286171 31 C 11.808169 11.139185 5.704587 13.109487 12.500503 32 H 2.765963 3.846647 4.315004 3.985915 4.811552 33 H 4.123121 4.471001 3.659848 5.449165 5.722602 34 H 2.942018 4.210123 4.680884 4.229876 5.209930 35 H 4.551448 3.774434 4.071501 5.567602 4.933473 36 H 3.381188 2.958793 5.335362 4.156256 3.803236 37 H 4.574384 4.589653 4.290036 5.532068 5.540544 38 H 3.962679 2.851452 4.917952 5.012591 4.165489 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335582 4.693700 7.095109 3.997586 5.204943 43 H 7.567750 8.282185 2.213693 8.914859 9.544958 44 H 5.408563 4.672784 8.125193 5.877514 5.188412 45 H 9.249261 9.498276 2.735438 10.614101 10.840236 46 H 7.330642 6.551155 2.673433 8.581846 7.912475 47 H 11.257845 11.134435 4.655182 12.619675 12.511559 48 H 9.762000 8.771664 4.633878 10.984088 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837809 0.000000 23 C 4.756560 8.826138 0.000000 24 C 7.934558 2.536669 9.768390 0.000000 25 C 2.091530 7.702334 5.217801 8.162960 0.000000 26 C 9.018402 3.022558 11.072187 1.401369 9.328400 27 C 8.100280 3.766763 9.714149 1.400860 7.980593 28 C 10.094725 4.404358 12.174968 2.421965 10.202562 29 C 9.281087 4.948091 10.948983 2.422034 8.982029 30 C 10.212496 5.203010 12.118535 2.791751 10.044352 31 C 11.474842 6.616758 13.395558 4.229693 11.163311 32 H 4.769751 4.230482 4.838647 5.697222 5.924841 33 H 3.245722 3.817286 6.102043 4.692543 3.888683 34 H 2.642746 4.444866 5.188090 5.972079 4.134697 35 H 6.321338 4.870028 5.694111 4.863491 6.510869 36 H 5.984521 5.798457 4.302511 6.375357 6.461748 37 H 6.875139 4.677802 5.930648 5.330816 7.535792 38 H 3.770865 5.622296 5.056985 5.623109 3.250999 39 H 4.680504 7.217184 3.372257 7.354252 4.238035 40 H 4.581418 8.524503 2.163060 9.986849 5.829519 41 H 5.641856 9.388827 2.141541 9.781192 5.300079 42 H 1.081185 6.861983 4.882257 8.273762 3.152447 43 H 7.557576 1.079923 9.796758 2.941684 8.488379 44 H 3.135873 8.551683 5.751255 8.775018 1.080506 45 H 9.162990 2.726934 11.317273 2.161999 9.694898 46 H 7.454914 4.031107 8.803343 2.146696 7.218852 47 H 10.969179 5.068157 13.169611 3.406309 11.139333 48 H 9.610260 5.890340 11.100751 3.406712 9.086200 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721613 3.722275 2.455585 2.455183 1.437942 32 H 6.805506 6.152554 8.075686 7.531572 8.391765 33 H 5.792719 4.971658 6.892156 6.215975 7.073033 34 H 7.002945 6.439678 8.235326 7.760954 8.568221 35 H 6.183868 4.662485 7.124311 5.845838 6.978324 36 H 7.651085 6.349443 8.708742 7.584985 8.678830 37 H 6.461446 5.534647 7.555079 6.775387 7.690721 38 H 6.962023 5.267239 7.824815 6.357195 7.560727 39 H 8.745056 6.945560 9.631536 8.025167 9.310942 40 H 11.157769 10.230831 12.393537 11.562804 12.578040 41 H 11.162449 9.422363 12.094516 10.502155 11.793643 42 H 9.287845 8.600841 10.443786 9.836338 10.691866 43 H 2.916092 4.304247 4.246767 5.302419 5.276889 44 H 9.947173 8.448657 10.720521 9.341142 10.442379 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398662 3.329165 0.000000 34 H 9.946912 2.562138 1.782539 0.000000 35 H 8.226908 3.061649 4.269608 4.699687 0.000000 36 H 9.963402 2.502391 4.747984 4.521844 1.777480 37 H 9.003323 2.488095 4.909166 4.831488 1.774752 38 H 8.741203 4.038719 2.568015 3.507107 3.450681 39 H 10.467932 4.301059 4.513786 4.670730 3.444615 40 H 13.943080 4.520720 6.127512 4.696261 6.453733 41 H 12.943857 5.785753 6.577199 6.217359 5.484676 42 H 12.000909 4.678425 3.636454 2.534656 6.707182 43 H 6.618954 5.166568 4.632184 5.206707 5.932626 44 H 11.473228 6.864982 4.778306 5.186492 7.124820 45 H 4.587350 6.825798 5.997193 7.006959 6.639289 46 H 4.600700 5.592627 4.468092 5.939805 3.822107 47 H 2.674358 8.951050 7.786851 9.075394 8.139031 48 H 2.673183 8.068002 6.701640 8.300836 6.074225 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801231 0.000000 39 H 3.095568 4.632686 2.389881 0.000000 40 H 4.975492 6.200922 5.988353 4.955792 0.000000 41 H 4.460488 6.230148 4.724755 2.501792 4.297665 42 H 6.205224 6.991482 4.582164 5.346231 4.212523 43 H 6.842708 5.654935 6.600625 8.272143 9.365416 44 H 7.148529 8.296894 3.768046 4.598899 6.604831 45 H 7.950817 6.661162 7.482089 9.248869 11.196745 46 H 5.533367 4.945340 4.345956 5.923673 9.468855 47 H 9.689018 8.460597 8.859078 10.691140 13.301382 48 H 7.840477 7.199123 6.449701 8.003790 11.902855 41 42 43 44 45 41 H 0.000000 42 H 6.127876 0.000000 43 H 10.431208 7.513233 0.000000 44 H 5.502917 4.168881 9.341039 0.000000 45 H 11.600607 9.310681 2.267059 10.392977 0.000000 46 H 8.400486 8.022813 4.774072 7.655300 4.295411 47 H 13.147649 11.271453 4.702734 11.667791 2.461253 48 H 10.446534 10.256010 6.322294 9.330813 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612760128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3048 1899. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000769 -0.000003168 -0.000002000 2 9 0.000000492 -0.000002411 -0.000000146 3 9 -0.000000312 0.000001274 0.000000623 4 8 -0.000000339 0.000001403 0.000000672 5 7 0.000000013 -0.000001142 0.000003115 6 7 0.000000125 -0.000000204 -0.000001564 7 7 -0.000000286 0.000000213 0.000003958 8 7 -0.000000110 -0.000001281 0.000005265 9 7 -0.000000468 0.000002746 -0.000001119 10 6 -0.000000010 0.000000004 0.000000275 11 6 0.000000185 -0.000000446 -0.000001552 12 6 0.000000195 -0.000001388 0.000001465 13 6 -0.000000113 0.000000351 0.000000336 14 6 -0.000000040 0.000001024 -0.000002753 15 6 0.000000314 -0.000001068 -0.000001654 16 6 0.000000184 -0.000000872 0.000000158 17 6 -0.000000417 0.000001928 0.000000693 18 6 0.000000307 -0.000001133 -0.000001695 19 6 0.000000112 -0.000000605 0.000000239 20 6 -0.000000512 0.000002255 0.000000754 21 6 0.000000212 -0.000002008 0.000003920 22 6 0.000000683 -0.000002764 -0.000001897 23 6 -0.000000223 0.000000986 0.000000539 24 6 0.000000168 -0.000000309 -0.000001587 25 6 -0.000000327 0.000000152 0.000005295 26 6 0.000000405 -0.000001133 -0.000001987 27 6 -0.000000192 0.000001346 -0.000001095 28 6 0.000000197 -0.000000324 -0.000001970 29 6 -0.000000266 0.000002118 -0.000000876 30 6 -0.000000122 0.000001288 -0.000001368 31 6 -0.000000533 0.000002059 -0.000001121 32 1 0.000000421 -0.000001436 -0.000001931 33 1 0.000000191 -0.000001431 0.000001600 34 1 0.000000461 -0.000002591 0.000001025 35 1 -0.000000262 0.000002005 -0.000002397 36 1 -0.000000134 0.000001481 -0.000002695 37 1 0.000000112 0.000000663 -0.000004026 38 1 -0.000000423 0.000001546 0.000001880 39 1 -0.000000642 0.000002901 0.000000827 40 1 0.000000321 -0.000001599 0.000000070 41 1 -0.000000772 0.000003481 0.000000993 42 1 0.000000420 -0.000003140 0.000003445 43 1 0.000000893 -0.000003738 -0.000002067 44 1 -0.000000593 0.000001035 0.000006216 45 1 0.000000628 -0.000002394 -0.000002420 46 1 -0.000000364 0.000001956 -0.000000749 47 1 0.000000317 -0.000000995 -0.000002191 48 1 -0.000000667 0.000003370 -0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000021 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= -3.18D-11 DEPred=-5.49D-12 R= 5.80D+00 Trust test= 5.80D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-6.39111317D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 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 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 -0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 -0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 0.00000 0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 -0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10964 A59 2.25226 0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 -0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 0.00000 0.00000 0.00000 0.00000 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0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.792994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550571 2.613069 2 9 0 -3.555508 -0.924487 1.740377 3 9 0 -6.938737 -0.986772 -1.491330 4 8 0 -0.783484 0.306931 -1.221746 5 7 0 -2.203940 2.004667 0.784549 6 7 0 1.569242 -1.036890 0.238653 7 7 0 -1.994788 2.742637 -0.325231 8 7 0 -3.829912 3.466269 0.764796 9 7 0 8.696930 0.780187 -1.731238 10 6 0 -1.506684 -0.179444 -0.116630 11 6 0 -0.867547 -1.537790 0.291042 12 6 0 -1.387870 0.834097 1.047018 13 6 0 -2.976269 -0.397501 -0.489792 14 6 0 -0.783497 -2.491112 -0.903668 15 6 0 0.498765 -1.349439 0.899631 16 6 0 -3.934638 -0.764443 0.453134 17 6 0 -3.420281 -0.237478 -1.803047 18 6 0 2.669161 -0.932607 1.066610 19 6 0 -5.270056 -0.968567 0.152859 20 6 0 -4.752034 -0.433278 -2.158133 21 6 0 -3.306794 2.438564 1.412951 22 6 0 2.416285 -1.173660 2.389636 23 6 0 -5.651810 -0.795555 -1.168962 24 6 0 3.973952 -0.574158 0.479411 25 6 0 -2.993637 3.608030 -0.292563 26 6 0 5.158129 -0.666403 1.223086 27 6 0 4.034350 -0.132029 -0.848476 28 6 0 6.375398 -0.316926 0.660533 29 6 0 5.247170 0.218457 -1.422410 30 6 0 6.421053 0.127678 -0.666449 31 6 0 7.681721 0.489102 -1.256167 32 1 0 -1.519436 -1.969352 1.057738 33 1 0 -0.343561 1.144352 1.131948 34 1 0 -1.718981 0.407371 1.993645 35 1 0 -0.125216 -2.073267 -1.666056 36 1 0 -1.773571 -2.651019 -1.336570 37 1 0 -0.383524 -3.455335 -0.583047 38 1 0 -1.026598 1.241771 -1.341648 39 1 0 -2.695068 0.039474 -2.559113 40 1 0 -5.980302 -1.249134 0.920341 41 1 0 -5.093597 -0.310070 -3.178663 42 1 0 -3.674870 1.985500 2.323014 43 1 0 3.095591 -1.143325 3.228598 44 1 0 -3.115179 4.364807 -1.054145 45 1 0 5.135389 -1.024920 2.246363 46 1 0 3.117501 -0.064825 -1.422003 47 1 0 7.289595 -0.391510 1.238417 48 1 0 5.290842 0.562788 -2.449554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445129 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531228 4.239656 6.295513 0.000000 5 N 4.975517 3.364564 6.045381 2.987512 0.000000 6 N 2.561245 5.341430 8.682227 3.077977 4.877087 7 N 5.885796 4.488918 6.301659 2.864203 1.349057 8 N 7.045064 4.506195 5.880855 4.817519 2.186425 9 N 9.345236 12.848356 15.737019 9.505882 11.254222 10 C 3.802584 2.863782 5.661164 1.407430 2.463459 11 C 2.834447 3.114779 6.351363 2.387172 3.818180 12 C 3.569809 2.876112 6.369529 2.406341 1.450895 13 C 4.990133 2.363660 4.129343 2.416668 2.826809 14 C 3.953226 4.138760 6.363597 2.816065 5.007971 15 C 1.744557 4.162279 7.820784 2.981269 4.309047 16 C 5.225261 1.351425 3.585384 3.725968 3.282244 17 C 6.219614 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261033 9.942720 4.323631 5.696863 19 C 6.536648 2.337056 2.342687 4.862691 4.317432 20 C 7.373752 4.107473 2.352159 4.144167 4.593010 21 C 5.820250 3.388093 5.775706 4.225232 1.341433 22 C 1.715280 6.012149 10.129820 5.047054 5.833056 23 C 7.480531 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642352 11.096885 5.128689 6.701478 25 C 7.009136 4.999225 6.173577 4.079879 2.086759 26 C 4.698480 8.732793 12.401809 6.498257 7.843915 27 C 4.972886 8.058294 11.025085 4.852169 6.793270 28 C 6.073749 10.007901 13.503533 7.428442 8.888769 29 C 6.290309 9.423200 12.245557 6.034640 7.973724 30 C 6.755955 10.316571 13.431545 7.228128 8.945334 31 C 8.189651 11.715495 14.696642 8.467234 10.207240 32 H 2.789399 2.388164 6.068940 3.304412 4.041782 33 H 3.266431 3.868706 7.410778 2.536668 2.078904 34 H 3.217487 2.282722 6.429194 3.350222 2.061178 35 H 4.400458 4.968941 6.901816 2.509197 5.191927 36 H 4.818614 3.952697 5.428868 3.121367 5.134178 37 H 3.891806 4.675999 7.063257 3.836997 5.915730 38 H 5.159597 4.537283 6.319984 0.973348 2.547324 39 H 6.418940 4.489454 4.494671 2.348242 3.909383 40 H 6.954115 2.580209 2.608369 5.832392 4.986639 41 H 8.326054 5.190393 2.590282 4.773604 5.423577 42 H 5.677807 2.970141 5.834076 4.872683 2.128586 43 H 2.451422 6.819077 11.090084 6.079147 6.630857 44 H 7.964986 5.998323 6.591671 4.683081 3.127525 45 H 4.424148 8.706193 12.639474 6.988180 8.073478 46 H 4.904784 7.434293 10.098649 3.923772 6.121226 47 H 6.774657 10.869788 14.500045 8.468461 9.801779 48 H 7.116452 9.900779 12.364543 6.202452 8.289162 6 7 8 9 10 6 N 0.000000 7 N 5.225428 0.000000 8 N 7.050258 2.253771 0.000000 9 N 7.614865 10.960880 13.052471 0.000000 10 C 3.212906 2.969901 4.411975 10.375046 0.000000 11 C 2.488290 4.469062 5.834437 10.046982 1.555569 12 C 3.591456 2.427744 3.601604 10.460631 1.547727 13 C 4.647701 3.294062 4.151073 11.797953 1.531822 14 C 2.992497 5.403142 6.895999 10.063039 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534463 16 C 5.514792 4.082705 4.243468 12.911773 2.561605 17 C 5.450041 3.618985 4.525412 12.160082 2.551318 18 C 1.380655 6.098939 7.853608 6.862625 4.405110 19 C 6.840177 4.972825 4.702792 14.201572 3.854648 20 C 6.787302 4.587850 4.959867 13.510343 3.842455 21 C 6.101925 2.198886 1.322852 12.519007 3.526185 22 C 2.315797 6.493492 7.948838 7.761805 4.760202 23 C 7.360925 5.157954 5.022138 14.445949 4.320771 24 C 2.460633 6.875640 8.792428 5.387739 5.527064 25 C 6.532790 1.321996 1.355529 12.113457 4.072707 26 C 3.739850 8.073602 9.903227 4.831538 6.815549 27 C 2.842073 6.699850 8.797558 4.832293 5.589357 28 C 4.878059 8.966195 10.884475 3.509093 7.921496 29 C 4.226367 7.747338 9.885625 3.508811 6.890423 30 C 5.071045 8.819343 10.875520 2.595989 7.952713 31 C 6.474993 9.978972 12.060908 1.158047 9.282903 32 H 3.328711 4.933700 5.913551 10.941319 2.140811 33 H 3.035557 2.721109 4.204848 9.490043 2.159685 34 H 3.997287 3.302533 3.914455 11.068195 2.200610 35 H 2.751941 5.337231 7.093678 9.272362 2.809935 36 H 4.032511 5.492109 6.787156 11.025440 2.769146 37 H 3.215177 6.409172 7.848749 10.085268 3.494352 38 H 3.798426 2.055016 4.152597 9.742271 1.936750 39 H 5.212524 3.575991 4.907053 11.446032 2.725051 40 H 7.583229 5.776678 5.184920 15.052247 4.715167 41 H 7.523281 5.202280 5.604329 13.909074 4.717951 42 H 6.401572 3.226319 2.155170 13.074830 3.916616 43 H 3.358696 7.324094 8.676478 7.724951 5.770664 44 H 7.265911 2.101911 2.150991 12.362599 4.910846 45 H 4.092486 8.464454 10.136194 5.635982 7.100401 46 H 2.469776 5.934665 8.094274 5.651521 4.806269 47 H 5.842815 9.923086 11.779228 3.488884 8.902564 48 H 4.861659 7.895878 10.097049 3.487789 7.224943 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059861 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840832 4.494068 17 C 3.548587 3.660852 1.395490 3.583348 4.888747 18 C 3.670975 4.425056 5.880442 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854236 5.829410 20 C 4.723096 4.816309 2.436798 4.643022 6.144930 21 C 4.797915 2.527942 3.431172 6.002954 5.393954 22 C 3.914108 4.506141 6.162237 4.777043 2.434727 23 C 5.056846 5.074201 2.788950 5.161954 6.512714 24 C 4.940059 5.572656 7.019696 5.312339 3.585327 25 C 5.598242 3.473855 4.010421 6.515958 6.180186 26 C 6.159286 6.718080 8.317132 6.569290 4.720258 27 C 5.225252 5.824669 7.024807 5.364697 4.127751 28 C 7.354406 7.857643 9.422495 7.643532 5.971437 29 C 6.588633 7.106395 8.299044 6.631727 5.513395 30 C 7.537524 8.025850 9.413643 7.669412 6.301427 31 C 8.921442 9.363822 10.722226 8.981417 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117173 33 H 2.859295 1.092727 3.455214 4.189734 2.642437 34 H 2.721663 1.089878 2.897594 4.203660 3.033421 35 H 2.160560 4.172268 3.510027 1.090488 2.737888 36 H 2.170087 4.239845 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722419 38 H 3.227527 2.449988 2.685905 3.766344 3.750258 39 H 3.735101 3.917190 2.133567 3.577495 4.908418 40 H 5.159418 5.044435 3.426072 5.645910 6.479876 41 H 5.604074 5.735670 3.423559 5.339430 6.999092 42 H 4.942018 2.860816 3.752148 6.229894 5.528749 43 H 4.948869 5.363852 7.158922 5.825760 3.494292 44 H 6.457711 4.456950 4.797642 7.243136 7.037787 45 H 6.334158 6.888198 8.583658 6.863353 4.839140 46 H 4.580912 5.215601 6.173631 4.623130 3.728002 47 H 8.291589 8.765680 10.410317 8.612298 6.866424 48 H 7.060386 7.543528 8.550318 6.972350 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767528 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402159 4.185298 6.869992 4.129258 4.805084 22 C 6.652197 7.247105 1.368375 8.007813 8.521453 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745815 1.475049 9.258179 9.116980 25 C 4.534320 4.153495 7.384580 5.130860 4.785863 26 C 9.125835 9.106623 2.508050 10.487313 10.473697 27 C 8.099316 7.516239 2.484396 9.395448 8.888560 28 C 10.321828 10.101033 3.778909 11.674715 11.479467 29 C 9.422811 8.687777 3.763815 10.700586 10.047394 30 C 10.454171 9.913478 4.266661 11.770941 11.286171 31 C 11.808170 11.139185 5.704587 13.109488 12.500503 32 H 2.765964 3.846647 4.315004 3.985916 4.811552 33 H 4.123121 4.471002 3.659852 5.449165 5.722603 34 H 2.942016 4.210122 4.680889 4.229874 5.209929 35 H 4.551448 3.774432 4.071499 5.567601 4.933472 36 H 3.381186 2.958790 5.335361 4.156254 3.803233 37 H 4.574383 4.589651 4.290036 5.532067 5.540541 38 H 3.962680 2.851453 4.917953 5.012592 4.165490 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413395 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335583 4.693701 7.095113 3.997587 5.204944 43 H 7.567753 8.282186 2.213693 8.914862 9.544960 44 H 5.408568 4.672790 8.125195 5.877520 5.188421 45 H 9.249265 9.498277 2.735437 10.614104 10.840237 46 H 7.330640 6.551153 2.673434 8.581844 7.912473 47 H 11.257849 11.134437 4.655182 12.619678 12.511560 48 H 9.761999 8.771662 4.633878 10.984087 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837814 0.000000 23 C 4.756564 8.826140 0.000000 24 C 7.934561 2.536669 9.768390 0.000000 25 C 2.091530 7.702338 5.217808 8.162962 0.000000 26 C 9.018414 3.022559 11.072189 1.401369 9.328412 27 C 8.100272 3.766762 9.714148 1.400860 7.980582 28 C 10.094736 4.404358 12.174969 2.421965 10.202573 29 C 9.281081 4.948090 10.948983 2.422034 8.982019 30 C 10.212498 5.203009 12.118535 2.791751 10.044353 31 C 11.474845 6.616757 13.395559 4.229693 11.163311 32 H 4.769753 4.230482 4.838647 5.697222 5.924843 33 H 3.245721 3.817290 6.102044 4.692547 3.888682 34 H 2.642745 4.444873 5.188088 5.972085 4.134696 35 H 6.321340 4.870026 5.694110 4.863490 6.510872 36 H 5.984521 5.798456 4.302508 6.375356 6.461750 37 H 6.875140 4.677800 5.930646 5.330816 7.535794 38 H 3.770865 5.622298 5.056986 5.623109 3.251000 39 H 4.680506 7.217184 3.372257 7.354251 4.238041 40 H 4.581421 8.524505 2.163060 9.986850 5.829523 41 H 5.641859 9.388827 2.141541 9.781192 5.300086 42 H 1.081185 6.861989 4.882259 8.273766 3.152447 43 H 7.557581 1.079923 9.796760 2.941683 8.488383 44 H 3.135873 8.551686 5.751262 8.775019 1.080506 45 H 9.163009 2.726935 11.317275 2.161999 9.694917 46 H 7.454897 4.031105 8.803341 2.146696 7.218830 47 H 10.969196 5.068157 13.169613 3.406309 11.139349 48 H 9.610246 5.890339 11.100750 3.406711 9.086182 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805504 6.152556 8.075684 7.531573 8.391765 33 H 5.792731 4.971653 6.892167 6.215971 7.073037 34 H 7.002957 6.439676 8.235337 7.760953 8.568226 35 H 6.183861 4.662492 7.124305 5.845844 6.978324 36 H 7.651079 6.349449 8.708737 7.584990 8.678830 37 H 6.461438 5.534657 7.555073 6.775396 7.690722 38 H 6.962029 5.267233 7.824820 6.357190 7.560728 39 H 8.745056 6.945558 9.631537 8.025166 9.310941 40 H 11.157772 10.230830 12.393540 11.562804 12.578041 41 H 11.162449 9.422362 12.094516 10.502154 11.793643 42 H 9.287858 8.600835 10.443797 9.836333 10.691869 43 H 2.916093 4.304244 4.246767 5.302416 5.276888 44 H 9.947185 8.448645 10.720532 9.341131 10.442380 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398666 3.329164 0.000000 34 H 9.946917 2.562138 1.782539 0.000000 35 H 8.226908 3.061649 4.269609 4.699687 0.000000 36 H 9.963402 2.502392 4.747984 4.521843 1.777480 37 H 9.003324 2.488095 4.909167 4.831488 1.774752 38 H 8.741204 4.038719 2.568016 3.507107 3.450682 39 H 10.467931 4.301058 4.513787 4.670728 3.444614 40 H 13.943081 4.520721 6.127512 4.696258 6.453733 41 H 12.943857 5.785753 6.577200 6.217357 5.484675 42 H 12.000913 4.678426 3.636453 2.534655 6.707183 43 H 6.618952 5.166568 4.632188 5.206714 5.932624 44 H 11.473227 6.864985 4.778306 5.186492 7.124823 45 H 4.587350 6.825794 5.997211 7.006976 6.639278 46 H 4.600700 5.592631 4.468078 5.939796 3.822122 47 H 2.674357 8.951048 7.786866 9.075408 8.139023 48 H 2.673183 8.068005 6.701632 8.300831 6.074236 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801232 0.000000 39 H 3.095565 4.632684 2.389882 0.000000 40 H 4.975491 6.200920 5.988354 4.955792 0.000000 41 H 4.460485 6.230145 4.724756 2.501792 4.297665 42 H 6.205224 6.991483 4.582164 5.346232 4.212525 43 H 6.842707 5.654933 6.600627 8.272143 9.365419 44 H 7.148531 8.296896 3.768047 4.598905 6.604836 45 H 7.950807 6.661147 7.482098 9.248870 11.196748 46 H 5.533380 4.945360 4.345942 5.923670 9.468853 47 H 9.689011 8.460586 8.859087 10.691141 13.301385 48 H 7.840486 7.199138 6.449692 8.003788 11.902854 41 42 43 44 45 41 H 0.000000 42 H 6.127878 0.000000 43 H 10.431209 7.513240 0.000000 44 H 5.502926 4.168881 9.341043 0.000000 45 H 11.600607 9.310702 2.267064 10.392996 0.000000 46 H 8.400485 8.022798 4.774069 7.655277 4.295411 47 H 13.147650 11.271470 4.702735 11.667807 2.461253 48 H 10.446533 10.255999 6.322291 9.330793 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609117900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1623 869. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000859 -0.000003056 -0.000001867 2 9 0.000000516 -0.000002431 -0.000000141 3 9 -0.000000286 0.000001288 0.000000627 4 8 -0.000000312 0.000001465 0.000000759 5 7 0.000000144 -0.000001115 0.000003086 6 7 0.000000124 -0.000000113 -0.000001677 7 7 -0.000000234 0.000000397 0.000004160 8 7 0.000000037 -0.000001030 0.000005566 9 7 -0.000000465 0.000002791 -0.000001108 10 6 -0.000000175 0.000000031 0.000000196 11 6 0.000000152 -0.000000471 -0.000001609 12 6 0.000000169 -0.000001486 0.000001492 13 6 -0.000000073 0.000000350 0.000000476 14 6 -0.000000043 0.000001065 -0.000002730 15 6 0.000000304 -0.000001209 -0.000001692 16 6 0.000000202 -0.000000835 -0.000000008 17 6 -0.000000396 0.000001912 0.000000729 18 6 0.000000407 -0.000001134 -0.000001602 19 6 0.000000177 -0.000000623 0.000000335 20 6 -0.000000442 0.000002299 0.000000735 21 6 -0.000000026 -0.000002157 0.000003821 22 6 0.000000604 -0.000002832 -0.000001987 23 6 -0.000000331 0.000000950 0.000000526 24 6 0.000000142 -0.000000275 -0.000001596 25 6 -0.000000423 -0.000000172 0.000004901 26 6 0.000000293 -0.000001152 -0.000001945 27 6 -0.000000207 0.000001274 -0.000001012 28 6 0.000000252 -0.000000321 -0.000001835 29 6 -0.000000429 0.000002119 -0.000001033 30 6 -0.000000220 0.000001277 -0.000001277 31 6 -0.000000284 0.000002048 -0.000001244 32 1 0.000000398 -0.000001409 -0.000001934 33 1 0.000000195 -0.000001441 0.000001557 34 1 0.000000502 -0.000002578 0.000001047 35 1 -0.000000259 0.000001998 -0.000002409 36 1 -0.000000113 0.000001473 -0.000002682 37 1 0.000000127 0.000000656 -0.000004015 38 1 -0.000000416 0.000001514 0.000001859 39 1 -0.000000678 0.000002901 0.000000803 40 1 0.000000295 -0.000001599 0.000000046 41 1 -0.000000779 0.000003483 0.000000987 42 1 0.000000464 -0.000003140 0.000003449 43 1 0.000000851 -0.000003746 -0.000002068 44 1 -0.000000590 0.000001055 0.000006229 45 1 0.000000637 -0.000002342 -0.000002454 46 1 -0.000000363 0.000001930 -0.000000753 47 1 0.000000335 -0.000000961 -0.000002190 48 1 -0.000000641 0.000003348 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000046 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= -1.00D-11 DEPred=-1.79D-12 R= 5.58D+00 Trust test= 5.58D+00 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-5.27207144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 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-3.13348 D102 0.02108 -0.00000 0.00000 -0.00001 -0.00001 0.02107 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 -0.00000 0.00000 -0.00001 -0.00001 -3.12059 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 0.00001 0.00001 3.12438 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000302 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.115048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757909 -1.550572 2.613064 2 9 0 -3.555505 -0.924496 1.740370 3 9 0 -6.938733 -0.986745 -1.491339 4 8 0 -0.783477 0.306947 -1.221735 5 7 0 -2.203936 2.004662 0.784577 6 7 0 1.569243 -1.036894 0.238649 7 7 0 -1.994781 2.742646 -0.325193 8 7 0 -3.829935 3.466235 0.764813 9 7 0 8.696930 0.780175 -1.731246 10 6 0 -1.506681 -0.179439 -0.116627 11 6 0 -0.867547 -1.537790 0.291033 12 6 0 -1.387864 0.834090 1.047032 13 6 0 -2.976264 -0.397489 -0.489793 14 6 0 -0.783496 -2.491101 -0.903685 15 6 0 0.498765 -1.349445 0.899625 16 6 0 -3.934636 -0.764439 0.453128 17 6 0 -3.420276 -0.237453 -1.803047 18 6 0 2.669161 -0.932610 1.066607 19 6 0 -5.270053 -0.968560 0.152851 20 6 0 -4.752029 -0.433248 -2.158134 21 6 0 -3.306812 2.438530 1.412964 22 6 0 2.416282 -1.173664 2.389633 23 6 0 -5.651806 -0.795534 -1.168968 24 6 0 3.973952 -0.574161 0.479409 25 6 0 -2.993651 3.608016 -0.292536 26 6 0 5.158120 -0.666323 1.223110 27 6 0 4.034361 -0.132118 -0.848506 28 6 0 6.375388 -0.316849 0.660554 29 6 0 5.247181 0.218364 -1.422443 30 6 0 6.421053 0.127668 -0.666457 31 6 0 7.681721 0.489089 -1.256175 32 1 0 -1.519437 -1.969357 1.057724 33 1 0 -0.343554 1.144345 1.131956 34 1 0 -1.718967 0.407357 1.993659 35 1 0 -0.125219 -2.073248 -1.666072 36 1 0 -1.773571 -2.651009 -1.336585 37 1 0 -0.383519 -3.455325 -0.583073 38 1 0 -1.026593 1.241787 -1.341631 39 1 0 -2.695064 0.039504 -2.559111 40 1 0 -5.980301 -1.249133 0.920329 41 1 0 -5.093591 -0.310029 -3.178665 42 1 0 -3.674890 1.985452 2.323018 43 1 0 3.095585 -1.143336 3.228597 44 1 0 -3.115193 4.364800 -1.054113 45 1 0 5.135372 -1.024766 2.246412 46 1 0 3.117520 -0.064977 -1.422052 47 1 0 7.289577 -0.391367 1.238460 48 1 0 5.290861 0.562628 -2.449609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445122 0.000000 3 F 8.740842 4.679108 0.000000 4 O 4.531218 4.239653 6.295514 0.000000 5 N 4.975499 3.364558 6.045380 2.987513 0.000000 6 N 2.561245 5.341427 8.682225 3.077973 4.877088 7 N 5.885778 4.488913 6.301660 2.864206 1.349058 8 N 7.045048 4.506167 5.880806 4.817508 2.186425 9 N 9.345238 12.848354 15.737011 9.505876 11.254227 10 C 3.802577 2.863779 5.661163 1.407430 2.463459 11 C 2.834449 3.114776 6.351362 2.387171 3.818179 12 C 3.569792 2.876111 6.369530 2.406339 1.450895 13 C 4.990127 2.363659 4.129343 2.416668 2.826807 14 C 3.953233 4.138758 6.363597 2.816066 5.007971 15 C 1.744558 4.162276 7.820782 2.981266 4.309045 16 C 5.225256 1.351425 3.585383 3.725968 3.282241 17 C 6.219610 3.611941 3.610837 2.754451 3.633505 18 C 2.535013 6.261029 9.942718 4.323624 5.696858 19 C 6.536644 2.337056 2.342687 4.862691 4.317430 20 C 7.373748 4.107472 2.352159 4.144169 4.593009 21 C 5.820234 3.388065 5.775668 4.225222 1.341434 22 C 1.715279 6.012143 10.129816 5.047043 5.833042 23 C 7.480528 3.588225 1.340397 4.991881 4.852344 24 C 3.981055 7.642349 11.096881 5.128682 6.701475 25 C 7.009119 4.999206 6.173543 4.079870 2.086760 26 C 4.698481 8.732781 12.401804 6.498238 7.843873 27 C 4.972888 8.058301 11.025081 4.852179 6.793316 28 C 6.073750 10.007891 13.503526 7.428424 8.888735 29 C 6.290312 9.423206 12.245551 6.034647 7.973766 30 C 6.755957 10.316568 13.431539 7.228121 8.945337 31 C 8.189653 11.715493 14.696635 8.467228 10.207245 32 H 2.789403 2.388161 6.068939 3.304411 4.041779 33 H 3.266418 3.868708 7.410776 2.536657 2.078903 34 H 3.217462 2.282731 6.429206 3.350221 2.061179 35 H 4.400467 4.968937 6.901810 2.509196 5.191926 36 H 4.818619 3.952694 5.428869 3.121374 5.134181 37 H 3.891817 4.676000 7.063261 3.836997 5.915729 38 H 5.159586 4.537280 6.319982 0.973348 2.547327 39 H 6.418938 4.489454 4.494669 2.348247 3.909386 40 H 6.954113 2.580211 2.608368 5.832392 4.986636 41 H 8.326051 5.190393 2.590282 4.773606 5.423577 42 H 5.677790 2.970106 5.834034 4.872671 2.128585 43 H 2.451418 6.819070 11.090079 6.079136 6.630841 44 H 7.964969 5.998305 6.591636 4.683073 3.127526 45 H 4.424149 8.706175 12.639472 6.988153 8.073404 46 H 4.904785 7.434309 10.098647 3.923803 6.121316 47 H 6.774658 10.869773 14.500037 8.468436 9.801723 48 H 7.116455 9.900791 12.364538 6.202470 8.289234 6 7 8 9 10 6 N 0.000000 7 N 5.225429 0.000000 8 N 7.050258 2.253771 0.000000 9 N 7.614864 10.960883 13.052493 0.000000 10 C 3.212905 2.969902 4.411959 10.375044 0.000000 11 C 2.488289 4.469063 5.834422 10.046979 1.555570 12 C 3.591455 2.427743 3.601603 10.460631 1.547727 13 C 4.647699 3.294063 4.151042 11.797948 1.531820 14 C 2.992495 5.403145 6.895979 10.063031 2.546810 15 C 1.296341 4.946025 6.476619 8.869424 2.534462 16 C 5.514790 4.082704 4.243432 12.911769 2.561603 17 C 5.450039 3.618988 4.525376 12.160074 2.551318 18 C 1.380656 6.098932 7.853608 6.862625 4.405107 19 C 6.840175 4.972824 4.702748 14.201567 3.854646 20 C 6.787299 4.587853 4.959823 13.510334 3.842454 21 C 6.101926 2.198886 1.322851 12.519026 3.526170 22 C 2.315797 6.493477 7.948832 7.761809 4.760195 23 C 7.360923 5.157956 5.022091 14.445943 4.320771 24 C 2.460633 6.875636 8.792435 5.387740 5.527061 25 C 6.532790 1.321996 1.355530 12.113474 4.072694 26 C 3.739856 8.073555 9.903191 4.831537 6.815535 27 C 2.842065 6.699901 8.797618 4.832293 5.589368 28 C 4.878063 8.966155 10.884448 3.509092 7.921484 29 C 4.226361 7.747384 9.885686 3.508812 6.890432 30 C 5.071044 8.819344 10.875537 2.595989 7.952710 31 C 6.474992 9.978975 12.060929 1.158047 9.282901 32 H 3.328711 4.933699 5.913532 10.941318 2.140811 33 H 3.035556 2.721102 4.204856 9.490043 2.159682 34 H 3.997280 3.302533 3.914458 11.068190 2.200613 35 H 2.751943 5.337232 7.093658 9.272356 2.809934 36 H 4.032509 5.492118 6.787133 11.025433 2.769149 37 H 3.215169 6.409174 7.848731 10.085253 3.494352 38 H 3.798425 2.055021 4.152590 9.742268 1.936751 39 H 5.212524 3.575998 4.907024 11.446024 2.725054 40 H 7.583228 5.776677 5.184878 15.052244 4.715167 41 H 7.523278 5.202283 5.604285 13.909063 4.717950 42 H 6.401570 3.226319 2.155171 13.074849 3.916599 43 H 3.358697 7.324077 8.676474 7.724960 5.770656 44 H 7.265912 2.101911 2.150992 12.362617 4.910834 45 H 4.092498 8.464374 10.136121 5.635980 7.100381 46 H 2.469759 5.934767 8.094378 5.651522 4.806295 47 H 5.842821 9.923021 11.779176 3.488883 8.902547 48 H 4.861650 7.895961 10.097146 3.487790 7.224960 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530145 0.000000 14 C 1.530757 3.902237 3.059862 0.000000 15 C 1.507536 2.889450 3.861674 2.489880 0.000000 16 C 3.167236 3.064974 1.393638 3.840831 4.494066 17 C 3.548587 3.660854 1.395491 3.583349 4.888746 18 C 3.670975 4.425049 5.880439 4.269870 2.216360 19 C 4.441304 4.372699 2.449608 4.854235 5.829409 20 C 4.723096 4.816310 2.436798 4.643022 6.144928 21 C 4.797902 2.527943 3.431144 6.002937 5.393949 22 C 3.914108 4.506126 6.162231 4.777045 2.434726 23 C 5.056846 5.074203 2.788950 5.161954 6.512712 24 C 4.940059 5.572651 7.019692 5.312337 3.585327 25 C 5.598231 3.473854 4.010397 6.515944 6.180181 26 C 6.159292 6.718046 8.317121 6.569313 4.720263 27 C 5.225243 5.824701 7.024811 5.364662 4.127746 28 C 7.354410 7.857614 9.422484 7.643549 5.971441 29 C 6.588624 7.106423 8.299046 6.631695 5.513391 30 C 7.537521 8.025849 9.413638 7.669404 6.301426 31 C 8.921439 9.363822 10.722221 8.981408 7.721564 32 H 1.095001 2.806553 2.643468 2.158924 2.117174 33 H 2.859296 1.092727 3.455211 4.189733 2.642437 34 H 2.721663 1.089878 2.897603 4.203661 3.033414 35 H 2.160561 4.172267 3.510023 1.090488 2.737890 36 H 2.170087 4.239848 2.691074 1.092347 3.443576 37 H 2.162241 4.697343 4.010161 1.092017 2.722416 38 H 3.227528 2.449989 2.685903 3.766344 3.750257 39 H 3.735103 3.917194 2.133569 3.577498 4.908419 40 H 5.159418 5.044438 3.426073 5.645910 6.479875 41 H 5.604074 5.735672 3.423559 5.339431 6.999091 42 H 4.942001 2.860815 3.752118 6.229872 5.528741 43 H 4.948868 5.363837 7.158915 5.825762 3.494291 44 H 6.457701 4.456948 4.797620 7.243122 7.037782 45 H 6.334172 6.888140 8.583644 6.863400 4.839151 46 H 4.580894 5.215667 6.173644 4.623063 3.727991 47 H 8.291597 8.765636 10.410302 8.612327 6.866430 48 H 7.060372 7.543577 8.550325 6.972299 6.151225 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634362 6.767525 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756177 1.392117 8.106934 2.428078 0.000000 21 C 3.402126 4.185270 6.869992 4.129220 4.805050 22 C 6.652193 7.247100 1.368375 8.007809 8.521448 23 C 2.362380 2.386051 8.617139 1.386679 1.385388 24 C 7.910920 7.745811 1.475049 9.258176 9.116975 25 C 4.534295 4.153466 7.384578 5.130831 4.785830 26 C 9.125826 9.106614 2.508051 10.487306 10.473690 27 C 8.099321 7.516239 2.484395 9.395450 8.888557 28 C 10.321819 10.101023 3.778910 11.674707 11.479458 29 C 9.422814 8.687775 3.763815 10.700586 10.047389 30 C 10.454168 9.913471 4.266661 11.770936 11.286164 31 C 11.808167 11.139177 5.704587 13.109483 12.500495 32 H 2.765962 3.846646 4.315006 3.985914 4.811551 33 H 4.123122 4.470998 3.659845 5.449166 5.722599 34 H 2.942028 4.210131 4.680876 4.229886 5.209939 35 H 4.551444 3.774427 4.071504 5.567597 4.933466 36 H 3.381186 2.958796 5.335362 4.156253 3.803237 37 H 4.574386 4.589654 4.290034 5.532070 5.540545 38 H 3.962678 2.851451 4.917948 5.012591 4.165489 39 H 3.355063 1.083638 6.547193 3.873177 2.148344 40 H 2.153590 3.872209 8.656487 1.082680 3.413394 41 H 3.839216 2.167389 8.869625 3.400558 1.083203 42 H 3.335545 4.693671 7.095113 3.997544 5.204908 43 H 7.567747 8.282180 2.213694 8.914856 9.544954 44 H 5.408545 4.672762 8.125193 5.877491 5.188387 45 H 9.249253 9.498268 2.735440 10.614096 10.840232 46 H 7.330651 6.551158 2.673432 8.581850 7.912473 47 H 11.257837 11.134424 4.655183 12.619668 12.511550 48 H 9.762007 8.771663 4.633878 10.984090 10.096353 21 22 23 24 25 21 C 0.000000 22 C 6.837808 0.000000 23 C 4.756526 8.826135 0.000000 24 C 7.934567 2.536670 9.768387 0.000000 25 C 2.091530 7.702328 5.217775 8.162965 0.000000 26 C 9.018382 3.022556 11.072183 1.401369 9.328371 27 C 8.100327 3.766768 9.714147 1.400860 7.980642 28 C 10.094713 4.404358 12.174962 2.421965 10.202540 29 C 9.281134 4.948096 10.948980 2.422034 8.982078 30 C 10.212513 5.203013 12.118529 2.791751 10.044366 31 C 11.474863 6.616761 13.395552 4.229693 11.163327 32 H 4.769735 4.230483 4.838646 5.697223 5.924829 33 H 3.245731 3.817278 6.102043 4.692542 3.888684 34 H 2.642749 4.444851 5.188100 5.972073 4.134698 35 H 6.321323 4.870032 5.694105 4.863492 6.510857 36 H 5.984501 5.798458 4.302510 6.375355 6.461735 37 H 6.875124 4.677803 5.930650 5.330810 7.535780 38 H 3.770860 5.622287 5.056984 5.623105 3.250993 39 H 4.680485 7.217180 3.372256 7.354248 4.238017 40 H 4.581385 8.524503 2.163059 9.986849 5.829496 41 H 5.641827 9.388822 2.141541 9.781186 5.300053 42 H 1.081185 6.861984 4.882218 8.273772 3.152448 43 H 7.557576 1.079923 9.796755 2.941687 8.488375 44 H 3.135873 8.551677 5.751230 8.775022 1.080506 45 H 9.162943 2.726928 11.317270 2.161999 9.694841 46 H 7.454991 4.031112 8.803343 2.146695 7.218939 47 H 10.969149 5.068155 13.169604 3.406309 11.139290 48 H 9.610330 5.890346 11.100748 3.406712 9.086280 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407681 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455584 2.455183 1.437942 32 H 6.805514 6.152547 8.075691 7.531565 8.391764 33 H 5.792689 4.971693 6.892133 6.216005 7.073036 34 H 7.002917 6.439699 8.235304 7.760972 8.568219 35 H 6.183888 4.662457 7.124326 5.845812 6.978319 36 H 7.651101 6.349418 8.708754 7.584961 8.678824 37 H 6.461470 5.534603 7.555095 6.775346 7.690709 38 H 6.962000 5.267261 7.824795 6.357213 7.560724 39 H 8.745048 6.945558 9.631528 8.025163 9.310934 40 H 11.157767 10.230834 12.393534 11.562806 12.578039 41 H 11.162443 9.422356 12.094508 10.502146 11.793634 42 H 9.287828 8.600884 10.443776 9.836383 10.691884 43 H 2.916088 4.304257 4.246768 5.302430 5.276896 44 H 9.947142 8.448708 10.720497 9.341193 10.442392 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398665 3.329167 0.000000 34 H 9.946911 2.562139 1.782539 0.000000 35 H 8.226901 3.061650 4.269606 4.699687 0.000000 36 H 9.963395 2.502389 4.747985 4.521848 1.777479 37 H 9.003309 2.488097 4.909164 4.831488 1.774751 38 H 8.741201 4.038718 2.568009 3.507109 3.450680 39 H 10.467924 4.301060 4.513784 4.670738 3.444610 40 H 13.943079 4.520720 6.127515 4.696271 6.453729 41 H 12.943846 5.785752 6.577196 6.217368 5.484669 42 H 12.000931 4.678403 3.636466 2.534659 6.707163 43 H 6.618961 5.166568 4.632177 5.206691 5.932630 44 H 11.473244 6.864972 4.778306 5.186494 7.124808 45 H 4.587349 6.825813 5.997141 7.006913 6.639327 46 H 4.600700 5.592613 4.468160 5.939847 3.822048 47 H 2.674357 8.951059 7.786813 9.075360 8.139056 48 H 2.673183 8.067992 6.701689 8.300869 6.074182 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963819 4.801231 0.000000 39 H 3.095574 4.632688 2.389882 0.000000 40 H 4.975489 6.200925 5.988353 4.955792 0.000000 41 H 4.460490 6.230149 4.724754 2.501790 4.297664 42 H 6.205198 6.991462 4.582158 5.346210 4.212481 43 H 6.842708 5.654935 6.600617 8.272139 9.365415 44 H 7.148518 8.296883 3.768040 4.598881 6.604809 45 H 7.950851 6.661214 7.482054 9.248862 11.196742 46 H 5.533320 4.945262 4.346006 5.923676 9.468860 47 H 9.689040 8.460628 8.859049 10.691129 13.301377 48 H 7.840439 7.199062 6.449736 8.003789 11.902859 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.431203 7.513235 0.000000 44 H 5.502891 4.168881 9.341034 0.000000 45 H 11.600603 9.310639 2.267042 10.392917 0.000000 46 H 8.400481 8.022882 4.774084 7.655391 4.295411 47 H 13.147641 11.271427 4.702731 11.667744 2.461252 48 H 10.446525 10.256075 6.322308 9.330898 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598212 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6626200782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2627. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2627. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2631 2174. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000402 -0.000003635 -0.000002448 2 9 0.000000368 -0.000002390 -0.000000193 3 9 -0.000000482 0.000001246 0.000000586 4 8 -0.000000449 0.000001296 0.000000321 5 7 -0.000000608 -0.000001196 0.000002854 6 7 0.000000346 -0.000000629 -0.000001123 7 7 -0.000000558 -0.000000720 0.000003188 8 7 -0.000000835 -0.000002058 0.000004143 9 7 -0.000000627 0.000002609 -0.000001075 10 6 0.000000554 -0.000000116 0.000000690 11 6 0.000000159 -0.000000231 -0.000001380 12 6 0.000000335 -0.000000981 0.000001344 13 6 -0.000000438 0.000000348 -0.000000180 14 6 -0.000000036 0.000000753 -0.000002861 15 6 0.000000370 -0.000000547 -0.000001497 16 6 0.000000344 -0.000000959 0.000000731 17 6 -0.000000464 0.000001998 0.000000635 18 6 0.000000022 -0.000001092 -0.000001947 19 6 -0.000000200 -0.000000568 -0.000000150 20 6 -0.000000713 0.000002147 0.000000768 21 6 0.000001407 -0.000001512 0.000004482 22 6 0.000001016 -0.000002426 -0.000001698 23 6 0.000000217 0.000001078 0.000000647 24 6 0.000000266 -0.000000460 -0.000001569 25 6 0.000000250 0.000001287 0.000006852 26 6 0.000000556 -0.000000987 -0.000002153 27 6 -0.000000295 0.000001426 -0.000001257 28 6 -0.000000184 -0.000000489 -0.000001727 29 6 -0.000000303 0.000002001 -0.000000589 30 6 -0.000000003 0.000001290 -0.000001582 31 6 -0.000000314 0.000002325 -0.000001232 32 1 0.000000495 -0.000001530 -0.000001901 33 1 0.000000158 -0.000001387 0.000001773 34 1 0.000000307 -0.000002673 0.000000931 35 1 -0.000000251 0.000002058 -0.000002354 36 1 -0.000000179 0.000001498 -0.000002723 37 1 0.000000075 0.000000693 -0.000004071 38 1 -0.000000443 0.000001648 0.000001972 39 1 -0.000000503 0.000002930 0.000000935 40 1 0.000000430 -0.000001613 0.000000184 41 1 -0.000000766 0.000003490 0.000001020 42 1 0.000000179 -0.000003116 0.000003441 43 1 0.000001024 -0.000003665 -0.000002126 44 1 -0.000000645 0.000000949 0.000006178 45 1 0.000000605 -0.000002467 -0.000002332 46 1 -0.000000273 0.000001972 -0.000000739 47 1 0.000000375 -0.000001014 -0.000002154 48 1 -0.000000694 0.000003419 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006852 RMS 0.000001742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000902 RMS 0.000000143 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= 9.82D-11 DEPred=-3.12D-11 R=-3.15D+00 Trust test=-3.15D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.00739022D-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: 0.31770 0.68230 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63710 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 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 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 -0.00000 -0.00000 1.91103 A20 1.88194 -0.00000 -0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89919 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 -0.00000 0.00000 2.13222 A28 2.11551 -0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 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2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 0.00000 -0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 -0.00000 -0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 -0.00000 -0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 -0.00000 0.00000 -0.00000 0.00000 2.09285 A81 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 -0.00000 -0.00000 0.00000 -0.00000 2.09169 A84 3.14173 0.00000 0.00000 0.00000 0.00000 3.14173 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 -3.13837 0.00000 -0.00000 0.00000 -0.00000 -3.13837 D3 -0.00612 -0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D4 3.12662 -0.00000 -0.00000 0.00000 -0.00000 3.12661 D5 -2.90019 -0.00000 0.00000 0.00000 0.00000 -2.90018 D6 -0.82132 0.00000 0.00000 0.00000 0.00001 -0.82132 D7 1.30075 0.00000 0.00000 0.00000 0.00000 1.30076 D8 3.02893 0.00000 0.00002 0.00000 0.00002 3.02895 D9 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01989 -0.00000 0.00000 0.00000 0.00001 -1.01988 D11 1.05746 0.00000 0.00001 0.00000 0.00001 1.05747 D12 3.12681 0.00000 0.00001 0.00000 0.00001 3.12682 D13 1.96644 0.00000 0.00003 0.00001 0.00003 1.96647 D14 -2.23939 0.00000 0.00003 0.00001 0.00004 -2.23936 D15 -0.17004 0.00000 0.00003 0.00001 0.00004 -0.17001 D16 -0.01984 0.00000 0.00001 0.00000 0.00001 -0.01983 D17 3.12895 -0.00000 -0.00000 -0.00000 -0.00000 3.12895 D18 -3.01905 0.00000 -0.00001 -0.00000 -0.00002 -3.01906 D19 0.12974 -0.00000 -0.00002 -0.00000 -0.00003 0.12972 D20 -0.00439 -0.00000 -0.00000 -0.00000 -0.00000 -0.00439 D21 3.14032 0.00000 0.00000 -0.00000 0.00000 3.14033 D22 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D23 -3.13489 -0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00405 -0.00000 -0.00001 -0.00000 -0.00001 -0.00406 D25 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D26 0.01602 -0.00000 -0.00001 -0.00000 -0.00001 0.01601 D27 -3.13318 -0.00000 -0.00000 -0.00000 -0.00000 -3.13318 D28 -0.00733 0.00000 0.00001 0.00000 0.00001 -0.00732 D29 3.13961 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D30 -0.92888 0.00000 0.00000 0.00000 0.00000 -0.92888 D31 1.22447 0.00000 0.00000 0.00000 0.00000 1.22447 D32 -3.00921 0.00000 0.00000 0.00000 0.00000 -3.00921 D33 -2.99496 -0.00000 -0.00000 -0.00000 -0.00000 -2.99496 D34 -0.84161 -0.00000 -0.00000 -0.00000 -0.00000 -0.84161 D35 1.20790 -0.00000 -0.00000 -0.00000 -0.00000 1.20789 D36 1.16506 -0.00000 0.00000 0.00000 0.00000 1.16506 D37 -2.96478 -0.00000 0.00000 0.00000 0.00000 -2.96478 D38 -0.91527 0.00000 0.00000 0.00000 0.00000 -0.91527 D39 1.29054 -0.00000 -0.00000 -0.00000 -0.00001 1.29053 D40 -0.78988 -0.00000 -0.00001 -0.00000 -0.00001 -0.78989 D41 -2.90116 -0.00000 -0.00001 -0.00000 -0.00001 -2.90117 D42 -2.94490 0.00000 -0.00000 -0.00000 -0.00000 -2.94490 D43 1.25787 -0.00000 -0.00001 -0.00000 -0.00001 1.25786 D44 -0.85341 -0.00000 -0.00001 -0.00000 -0.00001 -0.85342 D45 -0.83210 0.00000 -0.00000 -0.00000 -0.00000 -0.83210 D46 -2.91252 0.00000 -0.00001 -0.00000 -0.00001 -2.91253 D47 1.25939 0.00000 -0.00001 -0.00000 -0.00001 1.25938 D48 -3.04268 0.00000 -0.00000 -0.00000 -0.00000 -3.04268 D49 0.10015 -0.00000 -0.00000 -0.00000 -0.00000 0.10015 D50 1.18218 0.00000 0.00000 -0.00000 -0.00000 1.18218 D51 -1.95817 0.00000 -0.00000 -0.00000 -0.00000 -1.95817 D52 -0.93663 -0.00000 0.00000 -0.00000 -0.00000 -0.93663 D53 2.20620 -0.00000 -0.00000 -0.00000 -0.00000 2.20620 D54 1.10609 0.00000 0.00000 0.00000 0.00000 1.10610 D55 -0.99506 0.00000 0.00000 0.00000 0.00001 -0.99505 D56 -3.08737 0.00000 0.00000 0.00000 0.00000 -3.08737 D57 -1.06305 -0.00000 0.00000 0.00000 0.00000 -1.06305 D58 3.11899 -0.00000 0.00000 0.00000 0.00000 3.11899 D59 1.02667 -0.00000 0.00000 0.00000 0.00000 1.02667 D60 -3.12889 0.00000 0.00000 0.00000 0.00001 -3.12888 D61 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0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 -0.00000 -0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D86 -3.12664 -0.00000 0.00000 -0.00000 0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D89 -2.95718 0.00000 0.00005 -0.00001 0.00004 -2.95713 D90 0.18448 0.00000 0.00005 -0.00001 0.00004 0.18453 D91 0.19257 0.00000 0.00005 -0.00001 0.00004 0.19261 D92 -2.94896 0.00000 0.00005 -0.00001 0.00005 -2.94891 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 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02107 0.00000 0.00001 -0.00000 0.00001 0.02108 D103 0.00804 -0.00000 0.00000 -0.00000 0.00000 0.00804 D104 -3.12059 0.00000 0.00000 -0.00000 0.00000 -3.12058 D105 3.13519 -0.00000 -0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 -0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D111 3.12438 -0.00000 -0.00000 0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 0.00000 -0.00000 -0.01067 D113 0.00105 0.00000 0.00000 -0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000181 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.964771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550572 2.613067 2 9 0 -3.555507 -0.924495 1.740374 3 9 0 -6.938736 -0.986762 -1.491334 4 8 0 -0.783482 0.306936 -1.221743 5 7 0 -2.203939 2.004665 0.784558 6 7 0 1.569243 -1.036893 0.238651 7 7 0 -1.994786 2.742638 -0.325219 8 7 0 -3.829915 3.466262 0.764806 9 7 0 8.696930 0.780184 -1.731240 10 6 0 -1.506684 -0.179443 -0.116630 11 6 0 -0.867547 -1.537791 0.291038 12 6 0 -1.387869 0.834093 1.047022 13 6 0 -2.976268 -0.397498 -0.489793 14 6 0 -0.783496 -2.491109 -0.903675 15 6 0 0.498765 -1.349442 0.899628 16 6 0 -3.934638 -0.764444 0.453131 17 6 0 -3.420280 -0.237468 -1.803047 18 6 0 2.669160 -0.932608 1.066609 19 6 0 -5.270055 -0.968567 0.152855 20 6 0 -4.752033 -0.433267 -2.158133 21 6 0 -3.306797 2.438555 1.412958 22 6 0 2.416283 -1.173661 2.389635 23 6 0 -5.651809 -0.795548 -1.168965 24 6 0 3.973952 -0.574159 0.479410 25 6 0 -2.993639 3.608028 -0.292551 26 6 0 5.158125 -0.666370 1.223096 27 6 0 4.034355 -0.132065 -0.848488 28 6 0 6.375394 -0.316895 0.660542 29 6 0 5.247175 0.218420 -1.422423 30 6 0 6.421053 0.127675 -0.666452 31 6 0 7.681721 0.489098 -1.256169 32 1 0 -1.519436 -1.969355 1.057732 33 1 0 -0.343560 1.144348 1.131952 34 1 0 -1.718979 0.407364 1.993649 35 1 0 -0.125216 -2.073260 -1.666062 36 1 0 -1.773571 -2.651016 -1.336577 37 1 0 -0.383522 -3.455332 -0.583057 38 1 0 -1.026597 1.241776 -1.341642 39 1 0 -2.695068 0.039486 -2.559112 40 1 0 -5.980301 -1.249137 0.920336 41 1 0 -5.093597 -0.310053 -3.178664 42 1 0 -3.674873 1.985488 2.323019 43 1 0 3.095588 -1.143328 3.228598 44 1 0 -3.115180 4.364808 -1.054132 45 1 0 5.135381 -1.024858 2.246383 46 1 0 3.117509 -0.064886 -1.422023 47 1 0 7.289588 -0.391452 1.238435 48 1 0 5.290850 0.562724 -2.449576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531224 4.239656 6.295513 0.000000 5 N 4.975511 3.364564 6.045380 2.987512 0.000000 6 N 2.561245 5.341429 8.682227 3.077977 4.877088 7 N 5.885789 4.488918 6.301658 2.864203 1.349057 8 N 7.045058 4.506193 5.880847 4.817517 2.186425 9 N 9.345237 12.848356 15.737017 9.505881 11.254224 10 C 3.802581 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387172 3.818180 12 C 3.569803 2.876113 6.369529 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826809 14 C 3.953229 4.138759 6.363598 2.816065 5.007971 15 C 1.744557 4.162278 7.820784 2.981268 4.309046 16 C 5.225259 1.351425 3.585384 3.725968 3.282244 17 C 6.219613 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261032 9.942720 4.323629 5.696861 19 C 6.536646 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144167 4.593008 21 C 5.820244 3.388091 5.775699 4.225230 1.341433 22 C 1.715279 6.012147 10.129819 5.047050 5.833051 23 C 7.480530 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642351 11.096884 5.128687 6.701477 25 C 7.009129 4.999224 6.173570 4.079877 2.086759 26 C 4.698480 8.732789 12.401808 6.498250 7.843898 27 C 4.972887 8.058297 11.025085 4.852174 6.793289 28 C 6.073749 10.007897 13.503531 7.428436 8.888755 29 C 6.290310 9.423203 12.245556 6.034644 7.973741 30 C 6.755956 10.316571 13.431544 7.228127 8.945335 31 C 8.189651 11.715495 14.696641 8.467233 10.207242 32 H 2.789400 2.388162 6.068941 3.304411 4.041782 33 H 3.266424 3.868707 7.410777 2.536666 2.078904 34 H 3.217480 2.282725 6.429196 3.350222 2.061178 35 H 4.400461 4.968940 6.901816 2.509196 5.191926 36 H 4.818616 3.952695 5.428870 3.121368 5.134179 37 H 3.891810 4.675998 7.063259 3.836997 5.915730 38 H 5.159593 4.537283 6.319983 0.973348 2.547324 39 H 6.418939 4.489454 4.494670 2.348243 3.909382 40 H 6.954114 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423575 42 H 5.677801 2.970139 5.834069 4.872681 2.128586 43 H 2.451421 6.819074 11.090083 6.079143 6.630851 44 H 7.964979 5.998322 6.591663 4.683079 3.127525 45 H 4.424148 8.706186 12.639474 6.988170 8.073448 46 H 4.904785 7.434301 10.098650 3.923786 6.121263 47 H 6.774657 10.869782 14.500043 8.468452 9.801757 48 H 7.116453 9.900784 12.364543 6.202460 8.289191 6 7 8 9 10 6 N 0.000000 7 N 5.225428 0.000000 8 N 7.050259 2.253771 0.000000 9 N 7.614865 10.960881 13.052475 0.000000 10 C 3.212906 2.969901 4.411972 10.375046 0.000000 11 C 2.488290 4.469062 5.834434 10.046981 1.555570 12 C 3.591457 2.427744 3.601604 10.460632 1.547727 13 C 4.647701 3.294062 4.151069 11.797952 1.531821 14 C 2.992496 5.403142 6.895997 10.063036 2.546810 15 C 1.296341 4.946025 6.476623 8.869424 2.534463 16 C 5.514792 4.082705 4.243463 12.911772 2.561604 17 C 5.450041 3.618984 4.525405 12.160080 2.551318 18 C 1.380655 6.098936 7.853606 6.862625 4.405109 19 C 6.840177 4.972825 4.702786 14.201571 3.854647 20 C 6.787302 4.587849 4.959859 13.510341 3.842455 21 C 6.101926 2.198886 1.322852 12.519011 3.526182 22 C 2.315797 6.493486 7.948833 7.761806 4.760200 23 C 7.360925 5.157954 5.022130 14.445948 4.320771 24 C 2.460633 6.875639 8.792429 5.387740 5.527064 25 C 6.532790 1.321996 1.355529 12.113461 4.072704 26 C 3.739852 8.073584 9.903209 4.831538 6.815544 27 C 2.842070 6.699871 8.797580 4.832293 5.589362 28 C 4.878061 8.966179 10.884460 3.509093 7.921492 29 C 4.226365 7.747356 9.885647 3.508811 6.890428 30 C 5.071045 8.819344 10.875524 2.595989 7.952712 31 C 6.474993 9.978973 12.060913 1.158047 9.282902 32 H 3.328711 4.933700 5.913548 10.941319 2.140811 33 H 3.035557 2.721108 4.204849 9.490044 2.159684 34 H 3.997286 3.302533 3.914456 11.068196 2.200611 35 H 2.751941 5.337230 7.093674 9.272360 2.809935 36 H 4.032510 5.492111 6.787153 11.025437 2.769147 37 H 3.215174 6.409172 7.848747 10.085263 3.494352 38 H 3.798426 2.055016 4.152596 9.742270 1.936750 39 H 5.212525 3.575990 4.907046 11.446030 2.725052 40 H 7.583229 5.776678 5.184915 15.052246 4.715167 41 H 7.523281 5.202278 5.604319 13.909072 4.717950 42 H 6.401572 3.226319 2.155171 13.074834 3.916613 43 H 3.358696 7.324087 8.676473 7.724954 5.770661 44 H 7.265911 2.101911 2.150991 12.362603 4.910844 45 H 4.092490 8.464423 10.136162 5.635981 7.100393 46 H 2.469770 5.934706 8.094315 5.651522 4.806280 47 H 5.842817 9.923060 11.779203 3.488884 8.902558 48 H 4.861656 7.895911 10.097086 3.487790 7.224951 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059862 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840832 4.494067 17 C 3.548588 3.660852 1.395490 3.583350 4.888748 18 C 3.670975 4.425054 5.880441 4.269869 2.216360 19 C 4.441305 4.372698 2.449608 4.854236 5.829410 20 C 4.723097 4.816308 2.436798 4.643023 6.144930 21 C 4.797913 2.527942 3.431167 6.002952 5.393953 22 C 3.914108 4.506136 6.162235 4.777044 2.434727 23 C 5.056847 5.074201 2.788950 5.161955 6.512714 24 C 4.940059 5.572655 7.019695 5.312338 3.585327 25 C 5.598240 3.473855 4.010417 6.515955 6.180184 26 C 6.159288 6.718067 8.317129 6.569299 4.720260 27 C 5.225249 5.824683 7.024809 5.364683 4.127749 28 C 7.354408 7.857632 9.422491 7.643539 5.971439 29 C 6.588630 7.106407 8.299046 6.631715 5.513394 30 C 7.537523 8.025851 9.413642 7.669409 6.301427 31 C 8.921441 9.363823 10.722225 8.981414 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642436 34 H 2.721663 1.089878 2.897596 4.203661 3.033420 35 H 2.160560 4.172268 3.510026 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766344 3.750257 39 H 3.735102 3.917190 2.133568 3.577498 4.908419 40 H 5.159418 5.044436 3.426072 5.645910 6.479876 41 H 5.604075 5.735670 3.423559 5.339433 6.999093 42 H 4.942016 2.860816 3.752144 6.229891 5.528748 43 H 4.948869 5.363847 7.158919 5.825761 3.494292 44 H 6.457709 4.456949 4.797638 7.243133 7.037785 45 H 6.334163 6.888175 8.583653 6.863372 4.839144 46 H 4.580906 5.215628 6.173637 4.623103 3.727998 47 H 8.291592 8.765663 10.410312 8.612310 6.866426 48 H 7.060381 7.543549 8.550322 6.972330 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402155 4.185293 6.869991 4.129252 4.805077 22 C 6.652195 7.247104 1.368375 8.007812 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910922 7.745815 1.475049 9.258178 9.116979 25 C 4.534317 4.153488 7.384578 5.130855 4.785855 26 C 9.125832 9.106620 2.508050 10.487311 10.473695 27 C 8.099318 7.516241 2.484395 9.395449 8.888561 28 C 10.321825 10.101030 3.778910 11.674712 11.479464 29 C 9.422813 8.687778 3.763815 10.700587 10.047394 30 C 10.454170 9.913477 4.266661 11.770940 11.286170 31 C 11.808170 11.139183 5.704587 13.109487 12.500502 32 H 2.765963 3.846648 4.315004 3.985916 4.811553 33 H 4.123121 4.471001 3.659850 5.449165 5.722602 34 H 2.942018 4.210123 4.680887 4.229876 5.209930 35 H 4.551447 3.774433 4.071501 5.567600 4.933472 36 H 3.381186 2.958793 5.335362 4.156254 3.803236 37 H 4.574384 4.589654 4.290035 5.532068 5.540544 38 H 3.962680 2.851452 4.917951 5.012592 4.165490 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335579 4.693696 7.095112 3.997582 5.204938 43 H 7.567750 8.282184 2.213694 8.914860 9.544958 44 H 5.408565 4.672783 8.125193 5.877515 5.188412 45 H 9.249260 9.498274 2.735438 10.614101 10.840236 46 H 7.330645 6.551157 2.673433 8.581848 7.912475 47 H 11.257844 11.134433 4.655182 12.619674 12.511557 48 H 9.762003 8.771664 4.633878 10.984089 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837810 0.000000 23 C 4.756557 8.826138 0.000000 24 C 7.934562 2.536669 9.768390 0.000000 25 C 2.091530 7.702333 5.217801 8.162961 0.000000 26 C 9.018399 3.022557 11.072187 1.401369 9.328393 27 C 8.100292 3.766765 9.714149 1.400860 7.980605 28 C 10.094724 4.404357 12.174967 2.421965 10.202557 29 C 9.281100 4.948092 10.948983 2.422034 8.982041 30 C 10.212501 5.203011 12.118534 2.791751 10.044356 31 C 11.474849 6.616758 13.395557 4.229693 11.163315 32 H 4.769750 4.230482 4.838648 5.697222 5.924841 33 H 3.245722 3.817285 6.102043 4.692546 3.888682 34 H 2.642746 4.444867 5.188090 5.972083 4.134697 35 H 6.321337 4.870028 5.694110 4.863490 6.510869 36 H 5.984519 5.798457 4.302510 6.375356 6.461748 37 H 6.875138 4.677802 5.930648 5.330814 7.535792 38 H 3.770864 5.622294 5.056985 5.623108 3.250999 39 H 4.680501 7.217183 3.372257 7.354251 4.238034 40 H 4.581417 8.524504 2.163060 9.986850 5.829520 41 H 5.641852 9.388826 2.141541 9.781191 5.300078 42 H 1.081185 6.861986 4.882252 8.273767 3.152447 43 H 7.557577 1.079923 9.796758 2.941684 8.488378 44 H 3.135873 8.551681 5.751256 8.775018 1.080506 45 H 9.162980 2.726932 11.317273 2.161999 9.694885 46 H 7.454934 4.031108 8.803343 2.146696 7.218873 47 H 10.969173 5.068156 13.169610 3.406309 11.139322 48 H 9.610278 5.890342 11.100750 3.406712 9.086220 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805508 6.152552 8.075687 7.531570 8.391765 33 H 5.792715 4.971671 6.892154 6.215986 7.073038 34 H 7.002944 6.439688 8.235326 7.760963 8.568226 35 H 6.183871 4.662478 7.124313 5.845831 6.978322 36 H 7.651088 6.349436 8.708744 7.584978 8.678828 37 H 6.461451 5.534636 7.555083 6.775377 7.690718 38 H 6.962018 5.267245 7.824811 6.357200 7.560727 39 H 8.745054 6.945559 9.631534 8.025166 9.310940 40 H 11.157770 10.230832 12.393537 11.562805 12.578041 41 H 11.162448 9.422361 12.094515 10.502153 11.793641 42 H 9.287844 8.600854 10.443786 9.836351 10.691872 43 H 2.916091 4.304249 4.246766 5.302421 5.276890 44 H 9.947165 8.448669 10.720515 9.341154 10.442382 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398667 3.329165 0.000000 34 H 9.946917 2.562138 1.782539 0.000000 35 H 8.226905 3.061649 4.269609 4.699687 0.000000 36 H 9.963399 2.502391 4.747984 4.521844 1.777480 37 H 9.003319 2.488095 4.909166 4.831488 1.774752 38 H 8.741203 4.038719 2.568015 3.507107 3.450681 39 H 10.467930 4.301060 4.513786 4.670730 3.444615 40 H 13.943081 4.520720 6.127512 4.696261 6.453732 41 H 12.943854 5.785754 6.577199 6.217358 5.484675 42 H 12.000917 4.678423 3.636455 2.534656 6.707180 43 H 6.618955 5.166568 4.632183 5.206708 5.932626 44 H 11.473231 6.864982 4.778306 5.186492 7.124820 45 H 4.587350 6.825801 5.997183 7.006953 6.639297 46 H 4.600700 5.592624 4.468113 5.939819 3.822092 47 H 2.674357 8.951052 7.786845 9.075391 8.139036 48 H 2.673183 8.068000 6.701657 8.300849 6.074214 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801231 0.000000 39 H 3.095570 4.632687 2.389881 0.000000 40 H 4.975490 6.200921 5.988354 4.955792 0.000000 41 H 4.460489 6.230149 4.724755 2.501792 4.297665 42 H 6.205221 6.991480 4.582163 5.346228 4.212519 43 H 6.842708 5.654935 6.600623 8.272142 9.365417 44 H 7.148529 8.296894 3.768046 4.598898 6.604833 45 H 7.950824 6.661174 7.482080 9.248867 11.196745 46 H 5.533356 4.945322 4.345969 5.923674 9.468857 47 H 9.689022 8.460604 8.859072 10.691137 13.301382 48 H 7.840467 7.199109 6.449710 8.003790 11.902857 41 42 43 44 45 41 H 0.000000 42 H 6.127871 0.000000 43 H 10.431208 7.513236 0.000000 44 H 5.502916 4.168881 9.341037 0.000000 45 H 11.600606 9.310674 2.267055 10.392962 0.000000 46 H 8.400485 8.022832 4.774075 7.655322 4.295411 47 H 13.147648 11.271449 4.702733 11.667779 2.461253 48 H 10.446532 10.256028 6.322297 9.330833 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612568538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 4.20D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000892 -0.000003154 -0.000001993 2 9 0.000000475 -0.000002424 -0.000000153 3 9 -0.000000369 0.000001268 0.000000600 4 8 -0.000000328 0.000001415 0.000000689 5 7 -0.000000041 -0.000001178 0.000003225 6 7 0.000000095 -0.000000201 -0.000001739 7 7 -0.000000168 0.000000327 0.000003876 8 7 -0.000000105 -0.000001469 0.000005235 9 7 -0.000000460 0.000002746 -0.000001122 10 6 -0.000000104 -0.000000043 0.000000225 11 6 0.000000108 -0.000000428 -0.000001617 12 6 0.000000250 -0.000001448 0.000001455 13 6 -0.000000210 0.000000336 0.000000339 14 6 -0.000000051 0.000001028 -0.000002760 15 6 0.000000300 -0.000001069 -0.000001588 16 6 0.000000288 -0.000000825 0.000000032 17 6 -0.000000310 0.000001927 0.000000850 18 6 0.000000268 -0.000001171 -0.000001512 19 6 0.000000155 -0.000000616 0.000000305 20 6 -0.000000472 0.000002283 0.000000685 21 6 0.000000134 -0.000001892 0.000003932 22 6 0.000000602 -0.000002774 -0.000001798 23 6 -0.000000251 0.000000972 0.000000595 24 6 0.000000202 -0.000000303 -0.000001598 25 6 -0.000000376 0.000000197 0.000005342 26 6 0.000000531 -0.000001070 -0.000001904 27 6 -0.000000175 0.000001334 -0.000001257 28 6 0.000000181 -0.000000197 -0.000002127 29 6 -0.000000059 0.000002039 -0.000000804 30 6 -0.000000029 0.000001309 -0.000001420 31 6 -0.000000767 0.000001993 -0.000001015 32 1 0.000000441 -0.000001440 -0.000001924 33 1 0.000000211 -0.000001404 0.000001606 34 1 0.000000455 -0.000002584 0.000001028 35 1 -0.000000266 0.000002003 -0.000002389 36 1 -0.000000111 0.000001486 -0.000002681 37 1 0.000000118 0.000000659 -0.000004024 38 1 -0.000000414 0.000001545 0.000001881 39 1 -0.000000660 0.000002902 0.000000819 40 1 0.000000311 -0.000001605 0.000000066 41 1 -0.000000793 0.000003486 0.000000973 42 1 0.000000428 -0.000003143 0.000003390 43 1 0.000000873 -0.000003734 -0.000002116 44 1 -0.000000586 0.000001015 0.000006218 45 1 0.000000598 -0.000002333 -0.000002391 46 1 -0.000000394 0.000001885 -0.000000770 47 1 0.000000273 -0.000000935 -0.000002159 48 1 -0.000000690 0.000003287 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001707 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 0.000000097 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= -9.32D-11 DEPred=-7.96D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.26836205D-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: 0.47451 0.52549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 -0.00000 0.00000 -0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 -0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91335 0.00000 -0.00000 0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 -0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 0.00000 1.88193 A21 1.92746 0.00000 -0.00000 0.00000 -0.00000 1.92746 A22 1.89919 -0.00000 -0.00000 0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 -0.00000 0.00000 1.87773 A24 1.89413 0.00000 -0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 0.00000 -0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 0.00000 1.91135 A27 2.13222 0.00000 -0.00000 0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 -0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 0.00000 -0.00000 1.89916 A35 1.89555 0.00000 -0.00000 0.00000 0.00000 1.89555 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 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.965003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550573 2.613065 2 9 0 -3.555510 -0.924503 1.740370 3 9 0 -6.938733 -0.986755 -1.491343 4 8 0 -0.783480 0.306944 -1.221736 5 7 0 -2.203943 2.004663 0.784570 6 7 0 1.569244 -1.036892 0.238650 7 7 0 -1.994785 2.742644 -0.325201 8 7 0 -3.829927 3.466251 0.764812 9 7 0 8.696931 0.780174 -1.731248 10 6 0 -1.506683 -0.179440 -0.116626 11 6 0 -0.867546 -1.537789 0.291037 12 6 0 -1.387872 0.834091 1.047031 13 6 0 -2.976267 -0.397495 -0.489793 14 6 0 -0.783495 -2.491103 -0.903680 15 6 0 0.498766 -1.349441 0.899628 16 6 0 -3.934638 -0.764446 0.453128 17 6 0 -3.420277 -0.237458 -1.803047 18 6 0 2.669162 -0.932608 1.066608 19 6 0 -5.270055 -0.968568 0.152848 20 6 0 -4.752029 -0.433255 -2.158137 21 6 0 -3.306809 2.438544 1.412963 22 6 0 2.416285 -1.173662 2.389634 23 6 0 -5.651807 -0.795542 -1.168971 24 6 0 3.973954 -0.574161 0.479408 25 6 0 -2.993643 3.608028 -0.292536 26 6 0 5.158123 -0.666337 1.223104 27 6 0 4.034361 -0.132103 -0.848502 28 6 0 6.375391 -0.316863 0.660549 29 6 0 5.247181 0.218378 -1.422439 30 6 0 6.421055 0.127668 -0.666457 31 6 0 7.681722 0.489090 -1.256176 32 1 0 -1.519435 -1.969356 1.057730 33 1 0 -0.343563 1.144347 1.131964 34 1 0 -1.718984 0.407358 1.993655 35 1 0 -0.125216 -2.073251 -1.666065 36 1 0 -1.773570 -2.651009 -1.336582 37 1 0 -0.383521 -3.455327 -0.583065 38 1 0 -1.026595 1.241785 -1.341630 39 1 0 -2.695063 0.039501 -2.559109 40 1 0 -5.980302 -1.249142 0.920327 41 1 0 -5.093591 -0.310037 -3.178667 42 1 0 -3.674890 1.985469 2.323018 43 1 0 3.095590 -1.143332 3.228597 44 1 0 -3.115182 4.364812 -1.054113 45 1 0 5.135377 -1.024792 2.246402 46 1 0 3.117518 -0.064951 -1.422045 47 1 0 7.289582 -0.391393 1.238451 48 1 0 5.290859 0.562654 -2.449602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445129 0.000000 3 F 8.740847 4.679107 0.000000 4 O 4.531221 4.239656 6.295513 0.000000 5 N 4.975508 3.364565 6.045379 2.987512 0.000000 6 N 2.561245 5.341432 8.682227 3.077976 4.877092 7 N 5.885785 4.488921 6.301661 2.864205 1.349057 8 N 7.045057 4.506189 5.880832 4.817513 2.186425 9 N 9.345237 12.848361 15.737014 9.505880 11.254234 10 C 3.802580 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351365 2.387171 3.818180 12 C 3.569800 2.876113 6.369528 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826808 14 C 3.953230 4.138756 6.363597 2.816066 5.007971 15 C 1.744557 4.162280 7.820785 2.981266 4.309047 16 C 5.225261 1.351425 3.585384 3.725968 3.282244 17 C 6.219613 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261035 9.942721 4.323626 5.696864 19 C 6.536649 2.337056 2.342687 4.862691 4.317431 20 C 7.373752 4.107473 2.352159 4.144167 4.593007 21 C 5.820245 3.388086 5.775686 4.225227 1.341433 22 C 1.715279 6.012151 10.129821 5.047047 5.833051 23 C 7.480533 3.588225 1.340398 4.991880 4.852343 24 C 3.981055 7.642355 11.096884 5.128686 6.701482 25 C 7.009126 4.999224 6.173566 4.079876 2.086759 26 C 4.698481 8.732789 12.401807 6.498243 7.843887 27 C 4.972889 8.058306 11.025084 4.852181 6.793315 28 C 6.073749 10.007899 13.503529 7.428430 8.888748 29 C 6.290311 9.423211 12.245554 6.034650 7.973766 30 C 6.755956 10.316575 13.431542 7.228126 8.945344 31 C 8.189652 11.715499 14.696637 8.467232 10.207252 32 H 2.789401 2.388162 6.068944 3.304411 4.041782 33 H 3.266420 3.868708 7.410776 2.536666 2.078904 34 H 3.217479 2.282725 6.429195 3.350222 2.061178 35 H 4.400462 4.968938 6.901813 2.509197 5.191927 36 H 4.818617 3.952691 5.428868 3.121370 5.134178 37 H 3.891813 4.675996 7.063259 3.836998 5.915730 38 H 5.159588 4.537284 6.319984 0.973348 2.547324 39 H 6.418938 4.489454 4.494670 2.348243 3.909380 40 H 6.954118 2.580209 2.608369 5.832392 4.986639 41 H 8.326054 5.190393 2.590282 4.773604 5.423573 42 H 5.677803 2.970129 5.834050 4.872677 2.128586 43 H 2.451420 6.819079 11.090085 6.079140 6.630852 44 H 7.964975 5.998323 6.591661 4.683079 3.127525 45 H 4.424147 8.706184 12.639475 6.988159 8.073424 46 H 4.904787 7.434313 10.098649 3.923802 6.121308 47 H 6.774656 10.869781 14.500041 8.468443 9.801740 48 H 7.116455 9.900795 12.364540 6.202470 8.289229 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050262 2.253771 0.000000 9 N 7.614864 10.960887 13.052491 0.000000 10 C 3.212907 2.969903 4.411968 10.375048 0.000000 11 C 2.488290 4.469063 5.834431 10.046980 1.555569 12 C 3.591461 2.427744 3.601604 10.460640 1.547727 13 C 4.647701 3.294066 4.151061 11.797952 1.531821 14 C 2.992495 5.403145 6.895991 10.063031 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534462 16 C 5.514793 4.082709 4.243455 12.911773 2.561604 17 C 5.450040 3.618987 4.525393 12.160076 2.551318 18 C 1.380655 6.098936 7.853611 6.862625 4.405109 19 C 6.840178 4.972828 4.702775 14.201571 3.854647 20 C 6.787301 4.587852 4.959844 13.510336 3.842455 21 C 6.101930 2.198886 1.322851 12.519027 3.526178 22 C 2.315797 6.493483 7.948837 7.761808 4.760199 23 C 7.360925 5.157957 5.022116 14.445945 4.320771 24 C 2.460633 6.875641 8.792437 5.387740 5.527065 25 C 6.532792 1.321996 1.355529 12.113471 4.072703 26 C 3.739855 8.073567 9.903199 4.831537 6.815540 27 C 2.842067 6.699897 8.797611 4.832293 5.589370 28 C 4.878062 8.966166 10.884455 3.509093 7.921489 29 C 4.226363 7.747381 9.885678 3.508811 6.890435 30 C 5.071045 8.819349 10.875537 2.595988 7.952714 31 C 6.474992 9.978979 12.060927 1.158047 9.282904 32 H 3.328711 4.933701 5.913544 10.941318 2.140811 33 H 3.035563 2.721106 4.204851 9.490055 2.159684 34 H 3.997291 3.302533 3.914456 11.068206 2.200611 35 H 2.751940 5.337233 7.093669 9.272354 2.809935 36 H 4.032509 5.492114 6.787145 11.025432 2.769146 37 H 3.215172 6.409174 7.848741 10.085256 3.494352 38 H 3.798425 2.055018 4.152593 9.742271 1.936751 39 H 5.212523 3.575992 4.907035 11.446025 2.725052 40 H 7.583230 5.776682 5.184905 15.052248 4.715167 41 H 7.523280 5.202281 5.604304 13.909064 4.717950 42 H 6.401578 3.226319 2.155171 13.074853 3.916608 43 H 3.358696 7.324084 8.676479 7.724957 5.770660 44 H 7.265913 2.101911 2.150991 12.362611 4.910843 45 H 4.092495 8.464392 10.136136 5.635981 7.100386 46 H 2.469764 5.934754 8.094365 5.651521 4.806295 47 H 5.842819 9.923037 11.779186 3.488884 8.902552 48 H 4.861652 7.895951 10.097132 3.487789 7.224961 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494069 17 C 3.548589 3.660851 1.395490 3.583350 4.888747 18 C 3.670975 4.425058 5.880442 4.269869 2.216360 19 C 4.441305 4.372698 2.449608 4.854234 5.829411 20 C 4.723098 4.816308 2.436798 4.643023 6.144930 21 C 4.797910 2.527942 3.431159 6.002946 5.393954 22 C 3.914108 4.506136 6.162235 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161954 6.512715 24 C 4.940059 5.572660 7.019695 5.312336 3.585328 25 C 5.598239 3.473855 4.010415 6.515954 6.180184 26 C 6.159291 6.718060 8.317126 6.569308 4.720262 27 C 5.225246 5.824705 7.024813 5.364668 4.127748 28 C 7.354409 7.857628 9.422489 7.643545 5.971440 29 C 6.588627 7.106427 8.299049 6.631701 5.513392 30 C 7.537523 8.025859 9.413642 7.669405 6.301427 31 C 8.921440 9.363831 10.722225 8.981409 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897596 4.203661 3.033422 35 H 2.160560 4.172269 3.510024 1.090488 2.737888 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722419 38 H 3.227527 2.449987 2.685905 3.766345 3.750255 39 H 3.735103 3.917189 2.133568 3.577499 4.908418 40 H 5.159419 5.044436 3.426072 5.645908 6.479878 41 H 5.604076 5.735669 3.423559 5.339433 6.999093 42 H 4.942011 2.860816 3.752132 6.229883 5.528749 43 H 4.948869 5.363848 7.158920 5.825761 3.494291 44 H 6.457708 4.456949 4.797637 7.243133 7.037785 45 H 6.334169 6.888157 8.583648 6.863390 4.839148 46 H 4.580899 5.215665 6.173645 4.623075 3.727995 47 H 8.291595 8.765652 10.410308 8.612321 6.866428 48 H 7.060376 7.543578 8.550327 6.972308 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767527 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402146 4.185282 6.869997 4.129241 4.805065 22 C 6.652198 7.247103 1.368375 8.007814 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745813 1.475049 9.258180 9.116977 25 C 4.534316 4.153484 7.384579 5.130853 4.785850 26 C 9.125831 9.106617 2.508051 10.487311 10.473692 27 C 8.099324 7.516241 2.484396 9.395453 8.888559 28 C 10.321824 10.101026 3.778910 11.674712 11.479461 29 C 9.422818 8.687777 3.763815 10.700590 10.047392 30 C 10.454172 9.913474 4.266662 11.770941 11.286166 31 C 11.808171 11.139180 5.704587 13.109487 12.500497 32 H 2.765965 3.846650 4.315005 3.985918 4.811556 33 H 4.123121 4.471000 3.659854 5.449165 5.722601 34 H 2.942019 4.210123 4.680892 4.229876 5.209930 35 H 4.551445 3.774431 4.071500 5.567598 4.933470 36 H 3.381182 2.958794 5.335361 4.156251 3.803236 37 H 4.574382 4.589654 4.290035 5.532066 5.540544 38 H 3.962681 2.851453 4.917948 5.012593 4.165490 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335565 4.693682 7.095121 3.997564 5.204921 43 H 7.567753 8.282184 2.213694 8.914863 9.544958 44 H 5.408565 4.672781 8.125193 5.877515 5.188409 45 H 9.249258 9.498270 2.735439 10.614101 10.840234 46 H 7.330653 6.551159 2.673434 8.581853 7.912475 47 H 11.257842 11.134427 4.655182 12.619673 12.511553 48 H 9.762009 8.771664 4.633879 10.984092 10.096355 21 22 23 24 25 21 C 0.000000 22 C 6.837815 0.000000 23 C 4.756544 8.826140 0.000000 24 C 7.934571 2.536670 9.768389 0.000000 25 C 2.091530 7.702332 5.217797 8.162965 0.000000 26 C 9.018392 3.022556 11.072186 1.401369 9.328378 27 C 8.100322 3.766767 9.714149 1.400860 7.980634 28 C 10.094721 4.404357 12.174965 2.421965 10.202546 29 C 9.281130 4.948095 10.948982 2.422034 8.982070 30 C 10.212515 5.203012 12.118533 2.791751 10.044364 31 C 11.474863 6.616759 13.395555 4.229693 11.163324 32 H 4.769746 4.230483 4.838651 5.697222 5.924840 33 H 3.245725 3.817284 6.102043 4.692553 3.888682 34 H 2.642746 4.444870 5.188089 5.972090 4.134697 35 H 6.321332 4.870028 5.694107 4.863488 6.510867 36 H 5.984510 5.798458 4.302508 6.375354 6.461745 37 H 6.875133 4.677803 5.930648 5.330812 7.535790 38 H 3.770861 5.622289 5.056986 5.623106 3.250998 39 H 4.680492 7.217181 3.372257 7.354247 4.238030 40 H 4.581407 8.524508 2.163060 9.986853 5.829518 41 H 5.641839 9.388826 2.141541 9.781188 5.300072 42 H 1.081185 6.861994 4.882234 8.273779 3.152447 43 H 7.557583 1.079923 9.796760 2.941686 8.488378 44 H 3.135873 8.551679 5.751254 8.775020 1.080506 45 H 9.162959 2.726928 11.317273 2.161999 9.694854 46 H 7.454981 4.031112 8.803344 2.146696 7.218924 47 H 10.969161 5.068154 13.169607 3.406309 11.139299 48 H 9.610320 5.890345 11.100750 3.406712 9.086265 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399184 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805511 6.152549 8.075689 7.531567 8.391764 33 H 5.792705 4.971699 6.892149 6.216013 7.073048 34 H 7.002939 6.439709 8.235325 7.760983 8.568235 35 H 6.183880 4.662461 7.124319 5.845816 6.978318 36 H 7.651096 6.349422 8.708750 7.584965 8.678824 37 H 6.461465 5.534614 7.555092 6.775357 7.690713 38 H 6.962005 5.267259 7.824800 6.357212 7.560727 39 H 8.745049 6.945558 9.631528 8.025164 9.310935 40 H 11.157771 10.230836 12.393538 11.562809 12.578043 41 H 11.162445 9.422358 12.094510 10.502148 11.793636 42 H 9.287842 8.600884 10.443787 9.836382 10.691889 43 H 2.916088 4.304255 4.246765 5.302427 5.276893 44 H 9.947148 8.448697 10.720500 9.341182 10.442388 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149173 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398678 3.329164 0.000000 34 H 9.946927 2.562137 1.782539 0.000000 35 H 8.226900 3.061650 4.269611 4.699688 0.000000 36 H 9.963394 2.502391 4.747985 4.521843 1.777480 37 H 9.003313 2.488095 4.909167 4.831489 1.774752 38 H 8.741203 4.038719 2.568014 3.507107 3.450682 39 H 10.467925 4.301062 4.513786 4.670729 3.444614 40 H 13.943082 4.520722 6.127512 4.696261 6.453729 41 H 12.943848 5.785758 6.577198 6.217358 5.484674 42 H 12.000935 4.678417 3.636459 2.534657 6.707174 43 H 6.618957 5.166568 4.632183 5.206711 5.932626 44 H 11.473238 6.864982 4.778305 5.186492 7.124819 45 H 4.587349 6.825808 5.997159 7.006939 6.639314 46 H 4.600699 5.592618 4.468160 5.939851 3.822059 47 H 2.674357 8.951056 7.786831 9.075383 8.139046 48 H 2.673183 8.067995 6.701693 8.300876 6.074190 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963816 4.801232 0.000000 39 H 3.095572 4.632688 2.389881 0.000000 40 H 4.975487 6.200920 5.988355 4.955792 0.000000 41 H 4.460490 6.230149 4.724755 2.501792 4.297665 42 H 6.205209 6.991473 4.582160 5.346216 4.212503 43 H 6.842708 5.654936 6.600618 8.272140 9.365422 44 H 7.148528 8.296893 3.768045 4.598895 6.604833 45 H 7.950842 6.661202 7.482061 9.248862 11.196746 46 H 5.533330 4.945282 4.345998 5.923675 9.468862 47 H 9.689033 8.460622 8.859056 10.691130 13.301382 48 H 7.840445 7.199077 6.449731 8.003789 11.902861 41 42 43 44 45 41 H 0.000000 42 H 6.127854 0.000000 43 H 10.431207 7.513246 0.000000 44 H 5.502912 4.168881 9.341035 0.000000 45 H 11.600604 9.310657 2.267044 10.392928 0.000000 46 H 8.400482 8.022876 4.774082 7.655373 4.295411 47 H 13.147643 11.271442 4.702729 11.667752 2.461252 48 H 10.446527 10.256069 6.322304 9.330880 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6613150323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1620 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000664 -0.000003228 -0.000001940 2 9 0.000000510 -0.000002422 -0.000000124 3 9 -0.000000244 0.000001285 0.000000640 4 8 -0.000000356 0.000001440 0.000000683 5 7 -0.000000005 -0.000001192 0.000002945 6 7 0.000000097 -0.000000275 -0.000001427 7 7 -0.000000268 0.000000136 0.000003932 8 7 -0.000000099 -0.000001192 0.000005297 9 7 -0.000000456 0.000002764 -0.000001120 10 6 0.000000113 0.000000039 0.000000308 11 6 0.000000256 -0.000000473 -0.000001496 12 6 0.000000201 -0.000001350 0.000001442 13 6 -0.000000025 0.000000409 0.000000410 14 6 -0.000000028 0.000001020 -0.000002750 15 6 0.000000416 -0.000001001 -0.000001785 16 6 0.000000103 -0.000000911 0.000000292 17 6 -0.000000588 0.000001951 0.000000471 18 6 0.000000346 -0.000001141 -0.000001868 19 6 0.000000012 -0.000000603 0.000000108 20 6 -0.000000524 0.000002245 0.000000834 21 6 0.000000237 -0.000001971 0.000003968 22 6 0.000000714 -0.000002681 -0.000001946 23 6 -0.000000180 0.000000981 0.000000533 24 6 0.000000114 -0.000000306 -0.000001576 25 6 -0.000000343 0.000000089 0.000005326 26 6 0.000000295 -0.000001152 -0.000001994 27 6 -0.000000241 0.000001311 -0.000000992 28 6 0.000000210 -0.000000373 -0.000001808 29 6 -0.000000465 0.000002126 -0.000000957 30 6 -0.000000147 0.000001284 -0.000001320 31 6 -0.000000308 0.000002091 -0.000001240 32 1 0.000000386 -0.000001437 -0.000001939 33 1 0.000000161 -0.000001431 0.000001591 34 1 0.000000448 -0.000002627 0.000001035 35 1 -0.000000262 0.000002008 -0.000002395 36 1 -0.000000149 0.000001471 -0.000002694 37 1 0.000000115 0.000000674 -0.000004025 38 1 -0.000000427 0.000001553 0.000001890 39 1 -0.000000616 0.000002897 0.000000836 40 1 0.000000351 -0.000001597 0.000000079 41 1 -0.000000753 0.000003475 0.000001025 42 1 0.000000404 -0.000003151 0.000003464 43 1 0.000000922 -0.000003718 -0.000002023 44 1 -0.000000593 0.000001029 0.000006215 45 1 0.000000638 -0.000002400 -0.000002447 46 1 -0.000000337 0.000001965 -0.000000736 47 1 0.000000349 -0.000001003 -0.000002195 48 1 -0.000000650 0.000003391 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000035 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 2.14D-11 DEPred=-4.97D-11 R=-4.30D-01 Trust test=-4.30D-01 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.96305355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.74810 0.25190 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 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 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0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.535903D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550566 2.613066 2 9 0 -3.555510 -0.924503 1.740369 3 9 0 -6.938732 -0.986760 -1.491345 4 8 0 -0.783481 0.306946 -1.221736 5 7 0 -2.203946 2.004663 0.784570 6 7 0 1.569244 -1.036892 0.238650 7 7 0 -1.994791 2.742643 -0.325203 8 7 0 -3.829928 3.466253 0.764817 9 7 0 8.696934 0.780167 -1.731248 10 6 0 -1.506683 -0.179439 -0.116626 11 6 0 -0.867546 -1.537787 0.291037 12 6 0 -1.387873 0.834092 1.047031 13 6 0 -2.976267 -0.397494 -0.489793 14 6 0 -0.783494 -2.491102 -0.903680 15 6 0 0.498766 -1.349439 0.899627 16 6 0 -3.934638 -0.764447 0.453127 17 6 0 -3.420277 -0.237459 -1.803048 18 6 0 2.669162 -0.932606 1.066608 19 6 0 -5.270055 -0.968570 0.152847 20 6 0 -4.752029 -0.433258 -2.158138 21 6 0 -3.306808 2.438546 1.412967 22 6 0 2.416284 -1.173656 2.389634 23 6 0 -5.651806 -0.795545 -1.168973 24 6 0 3.973954 -0.574160 0.479408 25 6 0 -2.993648 3.608027 -0.292536 26 6 0 5.158124 -0.666342 1.223103 27 6 0 4.034361 -0.132099 -0.848501 28 6 0 6.375393 -0.316871 0.660547 29 6 0 5.247182 0.218381 -1.422438 30 6 0 6.421056 0.127665 -0.666457 31 6 0 7.681725 0.489085 -1.256176 32 1 0 -1.519434 -1.969355 1.057730 33 1 0 -0.343565 1.144349 1.131964 34 1 0 -1.718984 0.407359 1.993655 35 1 0 -0.125216 -2.073249 -1.666065 36 1 0 -1.773569 -2.651009 -1.336581 37 1 0 -0.383518 -3.455325 -0.583065 38 1 0 -1.026597 1.241787 -1.341631 39 1 0 -2.695063 0.039500 -2.559110 40 1 0 -5.980302 -1.249145 0.920325 41 1 0 -5.093590 -0.310040 -3.178668 42 1 0 -3.674887 1.985473 2.323025 43 1 0 3.095589 -1.143323 3.228597 44 1 0 -3.115190 4.364810 -1.054113 45 1 0 5.135377 -1.024802 2.246400 46 1 0 3.117519 -0.064943 -1.422043 47 1 0 7.289583 -0.391404 1.238448 48 1 0 5.290860 0.562659 -2.449599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531219 4.239656 6.295513 0.000000 5 N 4.975505 3.364564 6.045379 2.987512 0.000000 6 N 2.561245 5.341432 8.682227 3.077977 4.877095 7 N 5.885783 4.488918 6.301657 2.864203 1.349057 8 N 7.045053 4.506190 5.880838 4.817516 2.186425 9 N 9.345237 12.848362 15.737015 9.505882 11.254240 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387172 3.818180 12 C 3.569798 2.876113 6.369528 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416668 2.826808 14 C 3.953231 4.138756 6.363596 2.816067 5.007971 15 C 1.744557 4.162280 7.820784 2.981266 4.309048 16 C 5.225260 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261035 9.942720 4.323627 5.696866 19 C 6.536648 2.337056 2.342687 4.862691 4.317431 20 C 7.373751 4.107473 2.352159 4.144168 4.593007 21 C 5.820241 3.388088 5.775693 4.225229 1.341433 22 C 1.715279 6.012150 10.129820 5.047045 5.833050 23 C 7.480532 3.588225 1.340398 4.991880 4.852343 24 C 3.981055 7.642355 11.096884 5.128686 6.701486 25 C 7.009123 4.999222 6.173565 4.079876 2.086759 26 C 4.698480 8.732790 12.401807 6.498245 7.843893 27 C 4.972888 8.058306 11.025084 4.852182 6.793317 28 C 6.073749 10.007900 13.503530 7.428432 8.888754 29 C 6.290311 9.423212 12.245555 6.034651 7.973769 30 C 6.755956 10.316576 13.431543 7.228128 8.945349 31 C 8.189652 11.715501 14.696638 8.467234 10.207258 32 H 2.789401 2.388162 6.068943 3.304412 4.041781 33 H 3.266418 3.868707 7.410776 2.536665 2.078904 34 H 3.217476 2.282726 6.429196 3.350222 2.061178 35 H 4.400463 4.968937 6.901810 2.509197 5.191927 36 H 4.818618 3.952690 5.428866 3.121372 5.134178 37 H 3.891815 4.675996 7.063258 3.836998 5.915729 38 H 5.159586 4.537283 6.319983 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348243 3.909381 40 H 6.954117 2.580209 2.608369 5.832392 4.986638 41 H 8.326053 5.190393 2.590282 4.773605 5.423573 42 H 5.677798 2.970134 5.834062 4.872679 2.128586 43 H 2.451420 6.819078 11.090084 6.079138 6.630849 44 H 7.964973 5.998320 6.591658 4.683079 3.127525 45 H 4.424147 8.706184 12.639474 6.988161 8.073430 46 H 4.904786 7.434313 10.098650 3.923802 6.121307 47 H 6.774656 10.869782 14.500041 8.468445 9.801747 48 H 7.116455 9.900795 12.364541 6.202471 8.289231 6 7 8 9 10 6 N 0.000000 7 N 5.225434 0.000000 8 N 7.050265 2.253771 0.000000 9 N 7.614864 10.960897 13.052497 0.000000 10 C 3.212908 2.969901 4.411970 10.375050 0.000000 11 C 2.488290 4.469062 5.834432 10.046980 1.555570 12 C 3.591463 2.427744 3.601604 10.460644 1.547727 13 C 4.647701 3.294062 4.151064 11.797953 1.531821 14 C 2.992494 5.403143 6.895993 10.063031 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534462 16 C 5.514794 4.082705 4.243458 12.911775 2.561604 17 C 5.450041 3.618983 4.525399 12.160078 2.551318 18 C 1.380655 6.098939 7.853612 6.862625 4.405110 19 C 6.840178 4.972824 4.702779 14.201572 3.854647 20 C 6.787301 4.587848 4.959851 13.510338 3.842455 21 C 6.101932 2.198886 1.322851 12.519031 3.526181 22 C 2.315797 6.493483 7.948834 7.761807 4.760198 23 C 7.360925 5.157953 5.022122 14.445946 4.320771 24 C 2.460633 6.875646 8.792439 5.387740 5.527065 25 C 6.532796 1.321996 1.355529 12.113480 4.072703 26 C 3.739854 8.073575 9.903204 4.831538 6.815541 27 C 2.842068 6.699900 8.797613 4.832293 5.589370 28 C 4.878062 8.966176 10.884460 3.509093 7.921490 29 C 4.226363 7.747386 9.885681 3.508811 6.890436 30 C 5.071045 8.819357 10.875542 2.595988 7.952716 31 C 6.474992 9.978988 12.060933 1.158047 9.282906 32 H 3.328710 4.933699 5.913545 10.941318 2.140811 33 H 3.035566 2.721107 4.204850 9.490060 2.159684 34 H 3.997293 3.302533 3.914456 11.068208 2.200611 35 H 2.751940 5.337231 7.093671 9.272355 2.809935 36 H 4.032508 5.492112 6.787148 11.025432 2.769147 37 H 3.215170 6.409173 7.848743 10.085253 3.494352 38 H 3.798428 2.055017 4.152595 9.742276 1.936750 39 H 5.212523 3.575989 4.907041 11.446027 2.725052 40 H 7.583230 5.776678 5.184908 15.052249 4.715167 41 H 7.523280 5.202277 5.604311 13.909066 4.717950 42 H 6.401579 3.226319 2.155171 13.074855 3.916611 43 H 3.358696 7.324083 8.676474 7.724956 5.770659 44 H 7.265917 2.101911 2.150991 12.362623 4.910843 45 H 4.092494 8.464401 10.136142 5.635981 7.100387 46 H 2.469765 5.934754 8.094364 5.651521 4.806295 47 H 5.842819 9.923048 11.779193 3.488884 8.902554 48 H 4.861653 7.895955 10.097134 3.487790 7.224962 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840829 4.494069 17 C 3.548588 3.660852 1.395491 3.583349 4.888747 18 C 3.670975 4.425059 5.880442 4.269868 2.216360 19 C 4.441305 4.372698 2.449608 4.854233 5.829411 20 C 4.723097 4.816308 2.436798 4.643022 6.144930 21 C 4.797912 2.527942 3.431163 6.002949 5.393954 22 C 3.914108 4.506135 6.162234 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161952 6.512714 24 C 4.940059 5.572662 7.019696 5.312336 3.585327 25 C 5.598239 3.473855 4.010414 6.515954 6.180185 26 C 6.159290 6.718064 8.317127 6.569306 4.720262 27 C 5.225246 5.824706 7.024814 5.364669 4.127748 28 C 7.354409 7.857632 9.422490 7.643543 5.971440 29 C 6.588628 7.106429 8.299050 6.631701 5.513393 30 C 7.537523 8.025862 9.413643 7.669405 6.301427 31 C 8.921440 9.363835 10.722227 8.981408 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189736 2.642438 34 H 2.721663 1.089878 2.897596 4.203660 3.033422 35 H 2.160560 4.172269 3.510023 1.090488 2.737889 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766345 3.750256 39 H 3.735103 3.917190 2.133568 3.577498 4.908418 40 H 5.159418 5.044436 3.426072 5.645906 6.479877 41 H 5.604076 5.735669 3.423559 5.339431 6.999092 42 H 4.942014 2.860816 3.752139 6.229887 5.528750 43 H 4.948869 5.363845 7.158919 5.825762 3.494291 44 H 6.457708 4.456949 4.797635 7.243132 7.037785 45 H 6.334168 6.888162 8.583649 6.863387 4.839147 46 H 4.580901 5.215664 6.173645 4.623078 3.727995 47 H 8.291594 8.765657 10.410309 8.612318 6.866428 48 H 7.060377 7.543579 8.550328 6.972310 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767527 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402150 4.185288 6.869997 4.129247 4.805071 22 C 6.652197 7.247102 1.368375 8.007814 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910925 7.745813 1.475049 9.258180 9.116977 25 C 4.534314 4.153484 7.384582 5.130851 4.785850 26 C 9.125832 9.106617 2.508050 10.487311 10.473692 27 C 8.099324 7.516242 2.484396 9.395453 8.888560 28 C 10.321825 10.101027 3.778910 11.674712 11.479461 29 C 9.422819 8.687778 3.763815 10.700591 10.047393 30 C 10.454173 9.913475 4.266662 11.770942 11.286167 31 C 11.808173 11.139182 5.704587 13.109488 12.500499 32 H 2.765964 3.846650 4.315005 3.985917 4.811555 33 H 4.123121 4.471000 3.659855 5.449165 5.722601 34 H 2.942019 4.210123 4.680892 4.229876 5.209931 35 H 4.551443 3.774429 4.071501 5.567596 4.933467 36 H 3.381182 2.958793 5.335361 4.156249 3.803235 37 H 4.574382 4.589653 4.290034 5.532066 5.540544 38 H 3.962680 2.851452 4.917950 5.012592 4.165489 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335573 4.693690 7.095120 3.997574 5.204931 43 H 7.567752 8.282182 2.213694 8.914862 9.544957 44 H 5.408562 4.672779 8.125196 5.877511 5.188407 45 H 9.249259 9.498271 2.735439 10.614101 10.840234 46 H 7.330654 6.551160 2.673434 8.581853 7.912475 47 H 11.257843 11.134429 4.655182 12.619673 12.511553 48 H 9.762010 8.771666 4.633878 10.984093 10.096356 21 22 23 24 25 21 C 0.000000 22 C 6.837811 0.000000 23 C 4.756551 8.826139 0.000000 24 C 7.934572 2.536670 9.768390 0.000000 25 C 2.091530 7.702331 5.217796 8.162970 0.000000 26 C 9.018395 3.022556 11.072186 1.401369 9.328386 27 C 8.100323 3.766767 9.714150 1.400860 7.980637 28 C 10.094725 4.404357 12.174966 2.421965 10.202555 29 C 9.281132 4.948094 10.948983 2.422034 8.982075 30 C 10.212518 5.203012 12.118533 2.791751 10.044372 31 C 11.474867 6.616759 13.395556 4.229693 11.163333 32 H 4.769747 4.230483 4.838650 5.697222 5.924839 33 H 3.245723 3.817283 6.102043 4.692555 3.888682 34 H 2.642746 4.444868 5.188090 5.972091 4.134697 35 H 6.321334 4.870030 5.694105 4.863489 6.510867 36 H 5.984514 5.798458 4.302506 6.375354 6.461746 37 H 6.875135 4.677804 5.930647 5.330809 7.535790 38 H 3.770863 5.622289 5.056985 5.623109 3.250998 39 H 4.680497 7.217180 3.372257 7.354248 4.238030 40 H 4.581411 8.524507 2.163060 9.986853 5.829516 41 H 5.641846 9.388825 2.141541 9.781188 5.300072 42 H 1.081185 6.861989 4.882245 8.273778 3.152447 43 H 7.557578 1.079923 9.796759 2.941685 8.488375 44 H 3.135873 8.551678 5.751251 8.775026 1.080506 45 H 9.162963 2.726929 11.317272 2.161999 9.694862 46 H 7.454979 4.031111 8.803345 2.146696 7.218924 47 H 10.969166 5.068155 13.169608 3.406309 11.139310 48 H 9.610321 5.890344 11.100751 3.406712 9.086268 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805510 6.152550 8.075689 7.531568 8.391764 33 H 5.792710 4.971700 6.892154 6.216014 7.073052 34 H 7.002942 6.439709 8.235327 7.760984 8.568237 35 H 6.183879 4.662463 7.124318 5.845817 6.978318 36 H 7.651094 6.349424 8.708748 7.584966 8.678824 37 H 6.461460 5.534614 7.555087 6.775356 7.690709 38 H 6.962010 5.267261 7.824805 6.357215 7.560732 39 H 8.745050 6.945559 9.631530 8.025165 9.310937 40 H 11.157771 10.230837 12.393539 11.562809 12.578043 41 H 11.162445 9.422358 12.094510 10.502149 11.793637 42 H 9.287843 8.600883 10.443789 9.836382 10.691890 43 H 2.916088 4.304254 4.246766 5.302426 5.276893 44 H 9.947156 8.448701 10.720511 9.341188 10.442398 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398682 3.329164 0.000000 34 H 9.946929 2.562136 1.782539 0.000000 35 H 8.226900 3.061650 4.269611 4.699688 0.000000 36 H 9.963394 2.502391 4.747985 4.521842 1.777480 37 H 9.003310 2.488096 4.909167 4.831488 1.774752 38 H 8.741208 4.038719 2.568014 3.507107 3.450682 39 H 10.467927 4.301062 4.513786 4.670730 3.444612 40 H 13.943083 4.520721 6.127512 4.696261 6.453727 41 H 12.943849 5.785757 6.577198 6.217359 5.484671 42 H 12.000936 4.678419 3.636457 2.534656 6.707177 43 H 6.618957 5.166569 4.632180 5.206708 5.932628 44 H 11.473249 6.864981 4.778306 5.186492 7.124818 45 H 4.587349 6.825806 5.997165 7.006942 6.639312 46 H 4.600699 5.592619 4.468158 5.939850 3.822063 47 H 2.674357 8.951054 7.786837 9.075387 8.139045 48 H 2.673183 8.067996 6.701694 8.300876 6.074193 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801232 0.000000 39 H 3.095572 4.632688 2.389881 0.000000 40 H 4.975485 6.200919 5.988354 4.955792 0.000000 41 H 4.460489 6.230148 4.724755 2.501792 4.297665 42 H 6.205214 6.991476 4.582162 5.346223 4.212512 43 H 6.842709 5.654937 6.600617 8.272139 9.365421 44 H 7.148528 8.296893 3.768045 4.598894 6.604829 45 H 7.950839 6.661195 7.482066 9.248863 11.196746 46 H 5.533333 4.945284 4.345998 5.923676 9.468863 47 H 9.689031 8.460615 8.859062 10.691132 13.301383 48 H 7.840448 7.199077 6.449734 8.003790 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127864 0.000000 43 H 10.431206 7.513239 0.000000 44 H 5.502911 4.168881 9.341034 0.000000 45 H 11.600604 9.310659 2.267046 10.392938 0.000000 46 H 8.400483 8.022874 4.774080 7.655373 4.295411 47 H 13.147643 11.271444 4.702730 11.667764 2.461252 48 H 10.446528 10.256069 6.322302 9.330885 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612306740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 2 cycles NFock= 2 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 0.000000603 -0.000003199 -0.000001990 2 9 0.000000506 -0.000002413 -0.000000114 3 9 -0.000000230 0.000001304 0.000000659 4 8 -0.000000377 0.000001331 0.000000644 5 7 0.000000033 -0.000001119 0.000003019 6 7 0.000000132 -0.000000217 -0.000001360 7 7 -0.000000288 0.000000202 0.000003999 8 7 -0.000000202 -0.000001273 0.000005168 9 7 -0.000000433 0.000002774 -0.000001146 10 6 0.000000205 0.000000031 0.000000323 11 6 0.000000262 -0.000000480 -0.000001473 12 6 0.000000187 -0.000001331 0.000001475 13 6 0.000000035 0.000000381 0.000000324 14 6 -0.000000029 0.000001014 -0.000002761 15 6 0.000000364 -0.000001019 -0.000001763 16 6 0.000000005 -0.000000947 0.000000359 17 6 -0.000000604 0.000001941 0.000000434 18 6 0.000000328 -0.000001034 -0.000001965 19 6 0.000000019 -0.000000592 0.000000098 20 6 -0.000000578 0.000002230 0.000000878 21 6 0.000000222 -0.000002056 0.000003950 22 6 0.000000795 -0.000002792 -0.000001937 23 6 -0.000000155 0.000000994 0.000000489 24 6 0.000000103 -0.000000315 -0.000001583 25 6 -0.000000248 0.000000189 0.000005363 26 6 0.000000284 -0.000001117 -0.000002013 27 6 -0.000000226 0.000001258 -0.000000966 28 6 0.000000204 -0.000000322 -0.000001832 29 6 -0.000000392 0.000002081 -0.000000923 30 6 -0.000000095 0.000001298 -0.000001389 31 6 -0.000000464 0.000002072 -0.000001144 32 1 0.000000396 -0.000001436 -0.000001945 33 1 0.000000178 -0.000001451 0.000001606 34 1 0.000000442 -0.000002608 0.000001025 35 1 -0.000000258 0.000002010 -0.000002398 36 1 -0.000000153 0.000001477 -0.000002703 37 1 0.000000106 0.000000674 -0.000004025 38 1 -0.000000429 0.000001567 0.000001893 39 1 -0.000000591 0.000002904 0.000000849 40 1 0.000000355 -0.000001591 0.000000080 41 1 -0.000000745 0.000003483 0.000001030 42 1 0.000000386 -0.000003158 0.000003459 43 1 0.000000931 -0.000003745 -0.000002017 44 1 -0.000000590 0.000001041 0.000006214 45 1 0.000000639 -0.000002365 -0.000002424 46 1 -0.000000324 0.000001931 -0.000000752 47 1 0.000000339 -0.000000961 -0.000002183 48 1 -0.000000649 0.000003356 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001710 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 0.000000054 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= -4.82D-11 DEPred=-3.54D-12 R= 1.36D+01 Trust test= 1.36D+01 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.94988896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46551 0.53449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 -0.00000 0.00000 -0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 -0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 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1.92503 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 -0.00000 0.00000 0.00000 2.10963 A59 2.25226 0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 -0.00000 0.00000 0.00000 2.13463 A63 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 0.00000 -0.00000 0.00000 -0.00000 2.07988 A66 2.00088 0.00000 -0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 0.00000 2.15754 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 -0.00000 0.00000 2.09990 A71 2.07695 -0.00000 -0.00000 -0.00000 -0.00000 2.07695 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 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0.00000 -0.82131 D7 1.30076 -0.00000 0.00000 0.00000 0.00000 1.30076 D8 3.02895 0.00000 -0.00000 0.00000 0.00000 3.02895 D9 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01988 -0.00000 -0.00000 -0.00000 -0.00000 -1.01989 D11 1.05747 -0.00000 -0.00000 -0.00000 -0.00000 1.05747 D12 3.12682 -0.00000 -0.00000 -0.00000 -0.00000 3.12682 D13 1.96647 -0.00000 -0.00000 -0.00000 -0.00000 1.96646 D14 -2.23936 -0.00000 -0.00000 -0.00000 -0.00000 -2.23937 D15 -0.17001 -0.00000 -0.00000 -0.00000 -0.00000 -0.17002 D16 -0.01983 0.00000 -0.00000 0.00000 0.00000 -0.01983 D17 3.12895 -0.00000 -0.00000 -0.00000 -0.00000 3.12895 D18 -3.01906 0.00000 0.00000 -0.00000 -0.00000 -3.01906 D19 0.12972 -0.00000 0.00000 -0.00000 -0.00000 0.12972 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D22 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00053 D23 -3.13489 0.00000 -0.00000 0.00000 0.00000 -3.13488 D24 -0.00406 -0.00000 -0.00000 -0.00000 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-0.00000 -2.94490 D43 1.25786 -0.00000 -0.00000 -0.00000 -0.00000 1.25786 D44 -0.85342 -0.00000 -0.00000 -0.00000 -0.00000 -0.85342 D45 -0.83210 0.00000 -0.00000 -0.00000 -0.00000 -0.83210 D46 -2.91252 -0.00000 -0.00000 -0.00000 -0.00000 -2.91253 D47 1.25938 -0.00000 -0.00000 -0.00000 -0.00000 1.25938 D48 -3.04268 0.00000 -0.00000 -0.00000 -0.00000 -3.04268 D49 0.10015 -0.00000 -0.00000 -0.00000 -0.00000 0.10015 D50 1.18218 0.00000 0.00000 -0.00000 -0.00000 1.18218 D51 -1.95817 -0.00000 -0.00000 -0.00000 -0.00000 -1.95818 D52 -0.93663 0.00000 0.00000 -0.00000 -0.00000 -0.93663 D53 2.20620 0.00000 -0.00000 -0.00000 -0.00000 2.20620 D54 1.10610 -0.00000 0.00000 0.00000 0.00000 1.10610 D55 -0.99505 -0.00000 0.00000 0.00000 0.00000 -0.99505 D56 -3.08737 -0.00000 0.00000 0.00000 0.00000 -3.08737 D57 -1.06305 0.00000 0.00000 0.00000 0.00000 -1.06305 D58 3.11899 0.00000 0.00000 0.00000 0.00000 3.11899 D59 1.02667 0.00000 0.00000 0.00000 0.00000 1.02667 D60 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D61 1.05316 -0.00000 0.00000 0.00000 0.00000 1.05316 D62 -1.03916 -0.00000 0.00000 0.00000 0.00000 -1.03916 D63 1.86191 -0.00000 0.00000 0.00000 0.00000 1.86192 D64 -1.28302 -0.00000 0.00000 0.00000 0.00000 -1.28302 D65 -2.25663 -0.00000 0.00000 0.00000 0.00000 -2.25663 D66 0.88162 -0.00000 0.00000 0.00000 0.00000 0.88163 D67 -0.17298 -0.00000 0.00000 0.00000 0.00000 -0.17297 D68 2.96528 0.00000 0.00000 0.00000 0.00000 2.96528 D69 0.00760 -0.00000 -0.00000 -0.00000 -0.00000 0.00760 D70 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D71 -3.13517 0.00000 0.00000 0.00000 0.00000 -3.13517 D72 -0.00234 -0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D74 0.00766 0.00000 0.00000 0.00000 0.00000 0.00766 D75 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 -0.00000 -0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 -0.00000 -0.00000 -0.00000 -0.00000 3.13596 D78 -0.00401 -0.00000 -0.00000 -0.00000 -0.00000 -0.00401 D79 0.00300 0.00000 -0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 -0.00000 -0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 0.00000 0.00000 -0.00000 0.00000 -0.00701 D85 0.00516 0.00000 -0.00000 0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 -0.00000 0.00000 -0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D89 -2.95716 -0.00000 -0.00000 -0.00000 -0.00000 -2.95716 D90 0.18450 -0.00000 -0.00000 0.00000 -0.00000 0.18450 D91 0.19259 -0.00000 -0.00000 0.00000 -0.00000 0.19258 D92 -2.94894 -0.00000 -0.00000 0.00000 -0.00000 -2.94894 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 -0.00219 0.00000 -0.00000 0.00000 0.00000 -0.00219 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 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02107 -0.00000 -0.00000 0.00000 0.00000 0.02107 D103 0.00804 0.00000 -0.00000 0.00000 0.00000 0.00804 D104 -3.12059 -0.00000 -0.00000 0.00000 -0.00000 -3.12059 D105 3.13519 0.00000 -0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 -0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 -0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 -0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.201993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550575 2.613066 2 9 0 -3.555510 -0.924507 1.740370 3 9 0 -6.938734 -0.986753 -1.491343 4 8 0 -0.783480 0.306941 -1.221735 5 7 0 -2.203942 2.004662 0.784568 6 7 0 1.569243 -1.036894 0.238651 7 7 0 -1.994779 2.742643 -0.325203 8 7 0 -3.829921 3.466256 0.764808 9 7 0 8.696928 0.780180 -1.731249 10 6 0 -1.506683 -0.179442 -0.116625 11 6 0 -0.867546 -1.537791 0.291038 12 6 0 -1.387873 0.834089 1.047031 13 6 0 -2.976267 -0.397496 -0.489792 14 6 0 -0.783496 -2.491106 -0.903678 15 6 0 0.498766 -1.349443 0.899628 16 6 0 -3.934639 -0.764448 0.453128 17 6 0 -3.420277 -0.237458 -1.803046 18 6 0 2.669161 -0.932609 1.066608 19 6 0 -5.270056 -0.968569 0.152849 20 6 0 -4.752030 -0.433254 -2.158136 21 6 0 -3.306807 2.438546 1.412959 22 6 0 2.416285 -1.173663 2.389634 23 6 0 -5.651808 -0.795542 -1.168971 24 6 0 3.973953 -0.574161 0.479408 25 6 0 -2.993634 3.608031 -0.292539 26 6 0 5.158122 -0.666339 1.223103 27 6 0 4.034359 -0.132100 -0.848501 28 6 0 6.375390 -0.316864 0.660548 29 6 0 5.247178 0.218384 -1.422438 30 6 0 6.421053 0.127672 -0.666457 31 6 0 7.681720 0.489095 -1.256176 32 1 0 -1.519435 -1.969358 1.057731 33 1 0 -0.343564 1.144344 1.131967 34 1 0 -1.718988 0.407357 1.993654 35 1 0 -0.125217 -2.073255 -1.666063 36 1 0 -1.773571 -2.651011 -1.336580 37 1 0 -0.383522 -3.455330 -0.583063 38 1 0 -1.026592 1.241783 -1.341629 39 1 0 -2.695064 0.039501 -2.559108 40 1 0 -5.980303 -1.249144 0.920327 41 1 0 -5.093592 -0.310034 -3.178666 42 1 0 -3.674892 1.985472 2.323014 43 1 0 3.095590 -1.143332 3.228597 44 1 0 -3.115169 4.364815 -1.054116 45 1 0 5.135377 -1.024798 2.246400 46 1 0 3.117516 -0.064946 -1.422043 47 1 0 7.289581 -0.391395 1.238449 48 1 0 5.290855 0.562662 -2.449599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445129 0.000000 3 F 8.740848 4.679107 0.000000 4 O 4.531220 4.239656 6.295513 0.000000 5 N 4.975510 3.364569 6.045378 2.987511 0.000000 6 N 2.561245 5.341432 8.682227 3.077975 4.877091 7 N 5.885784 4.488927 6.301664 2.864203 1.349057 8 N 7.045059 4.506198 5.880835 4.817512 2.186425 9 N 9.345237 12.848360 15.737012 9.505877 11.254228 10 C 3.802580 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114776 6.351365 2.387171 3.818180 12 C 3.569802 2.876114 6.369527 2.406341 1.450895 13 C 4.990132 2.363660 4.129343 2.416668 2.826808 14 C 3.953230 4.138754 6.363598 2.816066 5.007971 15 C 1.744557 4.162280 7.820786 2.981266 4.309048 16 C 5.225262 1.351425 3.585384 3.725969 3.282246 17 C 6.219614 3.611942 3.610836 2.754450 3.633500 18 C 2.535012 6.261035 9.942721 4.323625 5.696863 19 C 6.536650 2.337056 2.342687 4.862691 4.317433 20 C 7.373753 4.107473 2.352158 4.144167 4.593005 21 C 5.820248 3.388093 5.775685 4.225226 1.341433 22 C 1.715280 6.012151 10.129822 5.047046 5.833051 23 C 7.480534 3.588225 1.340398 4.991880 4.852343 24 C 3.981055 7.642354 11.096883 5.128684 6.701480 25 C 7.009126 4.999232 6.173572 4.079875 2.086759 26 C 4.698481 8.732789 12.401807 6.498242 7.843886 27 C 4.972888 8.058305 11.025082 4.852178 6.793310 28 C 6.073749 10.007899 13.503529 7.428428 8.888746 29 C 6.290311 9.423210 12.245553 6.034647 7.973760 30 C 6.755956 10.316575 13.431541 7.228123 8.945340 31 C 8.189652 11.715499 14.696636 8.467230 10.207247 32 H 2.789401 2.388161 6.068945 3.304412 4.041782 33 H 3.266419 3.868707 7.410776 2.536668 2.078904 34 H 3.217483 2.282724 6.429191 3.350222 2.061178 35 H 4.400461 4.968936 6.901814 2.509197 5.191926 36 H 4.818617 3.952689 5.428869 3.121370 5.134178 37 H 3.891813 4.675994 7.063260 3.836998 5.915729 38 H 5.159587 4.537285 6.319985 0.973348 2.547322 39 H 6.418939 4.489454 4.494670 2.348242 3.909377 40 H 6.954119 2.580209 2.608369 5.832392 4.986641 41 H 8.326055 5.190393 2.590282 4.773604 5.423570 42 H 5.677808 2.970135 5.834047 4.872676 2.128586 43 H 2.451421 6.819079 11.090086 6.079139 6.630851 44 H 7.964975 5.998332 6.591669 4.683078 3.127525 45 H 4.424148 8.706184 12.639475 6.988158 8.073424 46 H 4.904786 7.434311 10.098648 3.923798 6.121301 47 H 6.774656 10.869781 14.500040 8.468441 9.801738 48 H 7.116454 9.900793 12.364538 6.202467 8.289221 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050260 2.253771 0.000000 9 N 7.614864 10.960877 13.052481 0.000000 10 C 3.212906 2.969904 4.411969 10.375045 0.000000 11 C 2.488290 4.469063 5.834433 10.046980 1.555570 12 C 3.591461 2.427744 3.601604 10.460638 1.547727 13 C 4.647700 3.294068 4.151063 11.797950 1.531822 14 C 2.992495 5.403145 6.895992 10.063033 2.546810 15 C 1.296341 4.946024 6.476624 8.869424 2.534462 16 C 5.514793 4.082713 4.243462 12.911772 2.561605 17 C 5.450040 3.618988 4.525393 12.160075 2.551318 18 C 1.380655 6.098931 7.853609 6.862625 4.405108 19 C 6.840178 4.972833 4.702781 14.201570 3.854648 20 C 6.787301 4.587854 4.959845 13.510334 3.842455 21 C 6.101930 2.198886 1.322852 12.519021 3.526179 22 C 2.315796 6.493479 7.948836 7.761807 4.760198 23 C 7.360925 5.157960 5.022120 14.445943 4.320771 24 C 2.460633 6.875634 8.792432 5.387740 5.527063 25 C 6.532789 1.321996 1.355529 12.113458 4.072704 26 C 3.739854 8.073562 9.903196 4.831538 6.815539 27 C 2.842067 6.699887 8.797603 4.832293 5.589367 28 C 4.878062 8.966160 10.884450 3.509093 7.921487 29 C 4.226363 7.747371 9.885669 3.508811 6.890432 30 C 5.071045 8.819340 10.875529 2.595988 7.952712 31 C 6.474992 9.978969 12.060918 1.158047 9.282902 32 H 3.328711 4.933702 5.913548 10.941318 2.140812 33 H 3.035563 2.721106 4.204850 9.490054 2.159685 34 H 3.997294 3.302533 3.914456 11.068207 2.200610 35 H 2.751940 5.337232 7.093669 9.272355 2.809935 36 H 4.032509 5.492115 6.787147 11.025433 2.769146 37 H 3.215173 6.409174 7.848743 10.085259 3.494352 38 H 3.798423 2.055016 4.152591 9.742265 1.936751 39 H 5.212523 3.575991 4.907032 11.446023 2.725052 40 H 7.583230 5.776687 5.184913 15.052246 4.715167 41 H 7.523280 5.202281 5.604303 13.909062 4.717951 42 H 6.401579 3.226319 2.155171 13.074850 3.916608 43 H 3.358696 7.324080 8.676477 7.724956 5.770660 44 H 7.265909 2.101911 2.150991 12.362596 4.910845 45 H 4.092495 8.464389 10.136135 5.635981 7.100385 46 H 2.469764 5.934743 8.094355 5.651521 4.806292 47 H 5.842819 9.923031 11.779182 3.488885 8.902551 48 H 4.861653 7.895939 10.097120 3.487789 7.224958 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840829 4.494069 17 C 3.548590 3.660850 1.395491 3.583351 4.888748 18 C 3.670975 4.425058 5.880441 4.269869 2.216360 19 C 4.441306 4.372697 2.449608 4.854234 5.829412 20 C 4.723099 4.816306 2.436798 4.643025 6.144931 21 C 4.797912 2.527942 3.431160 6.002947 5.393955 22 C 3.914108 4.506137 6.162235 4.777045 2.434727 23 C 5.056848 5.074199 2.788950 5.161955 6.512715 24 C 4.940059 5.572660 7.019694 5.312337 3.585327 25 C 5.598240 3.473855 4.010419 6.515955 6.180183 26 C 6.159290 6.718061 8.317125 6.569307 4.720262 27 C 5.225245 5.824702 7.024811 5.364669 4.127747 28 C 7.354409 7.857628 9.422488 7.643545 5.971440 29 C 6.588627 7.106425 8.299047 6.631702 5.513392 30 C 7.537522 8.025858 9.413641 7.669406 6.301427 31 C 8.921440 9.363829 10.722223 8.981410 7.721564 32 H 1.095001 2.806553 2.643471 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642437 34 H 2.721664 1.089878 2.897593 4.203661 3.033425 35 H 2.160560 4.172269 3.510024 1.090488 2.737888 36 H 2.170087 4.239845 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449987 2.685906 3.766345 3.750254 39 H 3.735104 3.917188 2.133568 3.577501 4.908418 40 H 5.159419 5.044435 3.426072 5.645907 6.479878 41 H 5.604078 5.735667 3.423559 5.339435 6.999094 42 H 4.942013 2.860816 3.752131 6.229884 5.528752 43 H 4.948869 5.363848 7.158920 5.825762 3.494291 44 H 6.457709 4.456949 4.797642 7.243134 7.037783 45 H 6.334168 6.888159 8.583648 6.863389 4.839148 46 H 4.580899 5.215661 6.173643 4.623078 3.727995 47 H 8.291595 8.765652 10.410307 8.612321 6.866428 48 H 7.060376 7.543574 8.550325 6.972310 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767527 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402150 4.185280 6.869996 4.129244 4.805063 22 C 6.652198 7.247103 1.368375 8.007815 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745812 1.475049 9.258179 9.116977 25 C 4.534323 4.153486 7.384575 5.130861 4.785853 26 C 9.125831 9.106616 2.508050 10.487310 10.473692 27 C 8.099322 7.516239 2.484395 9.395451 8.888558 28 C 10.321824 10.101025 3.778910 11.674711 11.479460 29 C 9.422816 8.687775 3.763815 10.700588 10.047390 30 C 10.454171 9.913473 4.266662 11.770940 11.286165 31 C 11.808170 11.139178 5.704587 13.109486 12.500496 32 H 2.765965 3.846652 4.315005 3.985919 4.811557 33 H 4.123121 4.471000 3.659853 5.449164 5.722601 34 H 2.942016 4.210120 4.680895 4.229872 5.209926 35 H 4.551444 3.774432 4.071500 5.567597 4.933471 36 H 3.381181 2.958796 5.335362 4.156250 3.803238 37 H 4.574381 4.589656 4.290036 5.532066 5.540546 38 H 3.962682 2.851454 4.917945 5.012594 4.165491 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335566 4.693679 7.095122 3.997564 5.204917 43 H 7.567754 8.282184 2.213694 8.914864 9.544959 44 H 5.408573 4.672784 8.125187 5.877524 5.188415 45 H 9.249259 9.498270 2.735439 10.614101 10.840234 46 H 7.330651 6.551157 2.673433 8.581851 7.912473 47 H 11.257842 11.134427 4.655182 12.619672 12.511552 48 H 9.762007 8.771662 4.633878 10.984090 10.096353 21 22 23 24 25 21 C 0.000000 22 C 6.837816 0.000000 23 C 4.756544 8.826140 0.000000 24 C 7.934568 2.536670 9.768389 0.000000 25 C 2.091530 7.702329 5.217803 8.162958 0.000000 26 C 9.018391 3.022556 11.072185 1.401369 9.328373 27 C 8.100317 3.766767 9.714148 1.400860 7.980623 28 C 10.094719 4.404357 12.174964 2.421965 10.202538 29 C 9.281124 4.948095 10.948981 2.422034 8.982058 30 C 10.212510 5.203012 12.118531 2.791751 10.044354 31 C 11.474858 6.616759 13.395553 4.229693 11.163312 32 H 4.769749 4.230483 4.838652 5.697222 5.924843 33 H 3.245724 3.817282 6.102042 4.692551 3.888681 34 H 2.642746 4.444873 5.188086 5.972092 4.134697 35 H 6.321332 4.870028 5.694108 4.863488 6.510867 36 H 5.984511 5.798458 4.302509 6.375354 6.461748 37 H 6.875134 4.677804 5.930649 5.330813 7.535791 38 H 3.770859 5.622286 5.056987 5.623102 3.250996 39 H 4.680488 7.217181 3.372257 7.354246 4.238028 40 H 4.581411 8.524509 2.163060 9.986852 5.829527 41 H 5.641836 9.388826 2.141541 9.781187 5.300074 42 H 1.081185 6.861997 4.882232 8.273779 3.152447 43 H 7.557584 1.079923 9.796761 2.941686 8.488374 44 H 3.135873 8.551674 5.751262 8.775012 1.080506 45 H 9.162960 2.726928 11.317273 2.161999 9.694851 46 H 7.454974 4.031112 8.803343 2.146696 7.218912 47 H 10.969159 5.068154 13.169607 3.406309 11.139293 48 H 9.610312 5.890344 11.100748 3.406711 9.086250 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805511 6.152549 8.075689 7.531567 8.391764 33 H 5.792705 4.971697 6.892148 6.216010 7.073047 34 H 7.002943 6.439709 8.235328 7.760983 8.568236 35 H 6.183879 4.662462 7.124319 5.845817 6.978319 36 H 7.651096 6.349423 8.708750 7.584966 8.678825 37 H 6.461465 5.534617 7.555093 6.775360 7.690715 38 H 6.962002 5.267253 7.824796 6.357206 7.560722 39 H 8.745048 6.945556 9.631527 8.025162 9.310933 40 H 11.157771 10.230835 12.393538 11.562807 12.578042 41 H 11.162444 9.422357 12.094509 10.502146 11.793635 42 H 9.287843 8.600881 10.443788 9.836378 10.691887 43 H 2.916088 4.304254 4.246765 5.302426 5.276893 44 H 9.947140 8.448685 10.720490 9.341168 10.442375 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398676 3.329162 0.000000 34 H 9.946928 2.562137 1.782539 0.000000 35 H 8.226901 3.061649 4.269612 4.699688 0.000000 36 H 9.963396 2.502391 4.747985 4.521842 1.777480 37 H 9.003316 2.488095 4.909167 4.831489 1.774752 38 H 8.741198 4.038719 2.568015 3.507106 3.450682 39 H 10.467923 4.301064 4.513786 4.670727 3.444616 40 H 13.943081 4.520722 6.127512 4.696257 6.453728 41 H 12.943846 5.785759 6.577198 6.217354 5.484675 42 H 12.000932 4.678420 3.636459 2.534657 6.707174 43 H 6.618957 5.166569 4.632180 5.206714 5.932626 44 H 11.473223 6.864985 4.778304 5.186493 7.124819 45 H 4.587349 6.825807 5.997160 7.006944 6.639313 46 H 4.600699 5.592618 4.468156 5.939850 3.822062 47 H 2.674358 8.951055 7.786831 9.075387 8.139046 48 H 2.673183 8.067995 6.701690 8.300875 6.074193 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801232 0.000000 39 H 3.095575 4.632691 2.389881 0.000000 40 H 4.975485 6.200919 5.988356 4.955792 0.000000 41 H 4.460493 6.230152 4.724756 2.501792 4.297665 42 H 6.205209 6.991475 4.582158 5.346212 4.212504 43 H 6.842709 5.654937 6.600615 8.272140 9.365423 44 H 7.148531 8.296895 3.768044 4.598895 6.604843 45 H 7.950841 6.661200 7.482059 9.248861 11.196747 46 H 5.533332 4.945286 4.345991 5.923673 9.468861 47 H 9.689033 8.460622 8.859053 10.691129 13.301382 48 H 7.840448 7.199081 6.449725 8.003786 11.902859 41 42 43 44 45 41 H 0.000000 42 H 6.127849 0.000000 43 H 10.431208 7.513249 0.000000 44 H 5.502916 4.168881 9.341030 0.000000 45 H 11.600604 9.310662 2.267044 10.392923 0.000000 46 H 8.400480 8.022871 4.774081 7.655359 4.295411 47 H 13.147642 11.271443 4.702729 11.667743 2.461252 48 H 10.446524 10.256064 6.322303 9.330863 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612742264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2823 2483. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 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 0.000000848 -0.000003103 -0.000001926 2 9 0.000000479 -0.000002404 -0.000000178 3 9 -0.000000342 0.000001251 0.000000605 4 8 -0.000000330 0.000001442 0.000000725 5 7 0.000000046 -0.000001152 0.000003129 6 7 0.000000155 -0.000000214 -0.000001662 7 7 -0.000000299 0.000000197 0.000003921 8 7 -0.000000009 -0.000001229 0.000005346 9 7 -0.000000516 0.000002720 -0.000001082 10 6 -0.000000114 -0.000000013 0.000000235 11 6 0.000000137 -0.000000480 -0.000001617 12 6 0.000000196 -0.000001438 0.000001484 13 6 -0.000000176 0.000000347 0.000000381 14 6 -0.000000059 0.000001038 -0.000002751 15 6 0.000000290 -0.000001089 -0.000001652 16 6 0.000000270 -0.000000845 0.000000045 17 6 -0.000000348 0.000001928 0.000000805 18 6 0.000000294 -0.000001168 -0.000001590 19 6 0.000000173 -0.000000615 0.000000306 20 6 -0.000000452 0.000002278 0.000000717 21 6 0.000000176 -0.000001961 0.000003927 22 6 0.000000666 -0.000002745 -0.000001893 23 6 -0.000000286 0.000000974 0.000000565 24 6 0.000000194 -0.000000291 -0.000001572 25 6 -0.000000435 0.000000092 0.000005237 26 6 0.000000364 -0.000001140 -0.000001967 27 6 -0.000000215 0.000001335 -0.000001067 28 6 0.000000192 -0.000000384 -0.000001809 29 6 -0.000000428 0.000002135 -0.000000993 30 6 -0.000000256 0.000001245 -0.000001275 31 6 -0.000000189 0.000002147 -0.000001303 32 1 0.000000425 -0.000001419 -0.000001941 33 1 0.000000203 -0.000001402 0.000001587 34 1 0.000000478 -0.000002585 0.000001025 35 1 -0.000000262 0.000002006 -0.000002401 36 1 -0.000000115 0.000001478 -0.000002679 37 1 0.000000126 0.000000656 -0.000004020 38 1 -0.000000423 0.000001536 0.000001864 39 1 -0.000000659 0.000002896 0.000000822 40 1 0.000000307 -0.000001606 0.000000066 41 1 -0.000000786 0.000003476 0.000000969 42 1 0.000000453 -0.000003130 0.000003433 43 1 0.000000846 -0.000003736 -0.000002102 44 1 -0.000000596 0.000001014 0.000006213 45 1 0.000000636 -0.000002378 -0.000002453 46 1 -0.000000365 0.000001961 -0.000000751 47 1 0.000000345 -0.000000993 -0.000002200 48 1 -0.000000641 0.000003373 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000040 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= 4.87D-11 DEPred=-5.20D-12 R=-9.35D+00 Trust test=-9.35D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.96526889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817043D-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 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 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A59 2.25226 0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 -0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08540 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 -0.00000 0.00000 -0.00000 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0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.139131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550547 2.613067 2 9 0 -3.555511 -0.924496 1.740369 3 9 0 -6.938730 -0.986784 -1.491348 4 8 0 -0.783484 0.306952 -1.221739 5 7 0 -2.203958 2.004666 0.784566 6 7 0 1.569247 -1.036885 0.238650 7 7 0 -1.994818 2.742638 -0.325215 8 7 0 -3.829934 3.466263 0.764831 9 7 0 8.696946 0.780142 -1.731246 10 6 0 -1.506685 -0.179433 -0.116628 11 6 0 -0.867543 -1.537779 0.291036 12 6 0 -1.387879 0.834100 1.047027 13 6 0 -2.976268 -0.397495 -0.489795 14 6 0 -0.783490 -2.491095 -0.903679 15 6 0 0.498768 -1.349427 0.899628 16 6 0 -3.934638 -0.764447 0.453126 17 6 0 -3.420277 -0.237469 -1.803051 18 6 0 2.669164 -0.932598 1.066608 19 6 0 -5.270054 -0.968578 0.152846 20 6 0 -4.752028 -0.433275 -2.158142 21 6 0 -3.306807 2.438558 1.412980 22 6 0 2.416285 -1.173639 2.389635 23 6 0 -5.651805 -0.795562 -1.168975 24 6 0 3.973958 -0.574158 0.479408 25 6 0 -2.993670 3.608029 -0.292535 26 6 0 5.158130 -0.666371 1.223096 27 6 0 4.034365 -0.132073 -0.848493 28 6 0 6.375401 -0.316906 0.660541 29 6 0 5.247187 0.218401 -1.422428 30 6 0 6.421064 0.127654 -0.666455 31 6 0 7.681735 0.489066 -1.256174 32 1 0 -1.519431 -1.969347 1.057730 33 1 0 -0.343572 1.144362 1.131958 34 1 0 -1.718987 0.407366 1.993652 35 1 0 -0.125213 -2.073241 -1.666065 36 1 0 -1.773564 -2.651006 -1.336579 37 1 0 -0.383511 -3.455317 -0.583063 38 1 0 -1.026608 1.241791 -1.341638 39 1 0 -2.695064 0.039490 -2.559114 40 1 0 -5.980300 -1.249153 0.920325 41 1 0 -5.093589 -0.310064 -3.178673 42 1 0 -3.674873 1.985491 2.323045 43 1 0 3.095589 -1.143302 3.228599 44 1 0 -3.115222 4.364807 -1.054115 45 1 0 5.135383 -1.024853 2.246385 46 1 0 3.117520 -0.064893 -1.422029 47 1 0 7.289594 -0.391465 1.238436 48 1 0 5.290865 0.562698 -2.449584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531219 4.239656 6.295513 0.000000 5 N 4.975503 3.364557 6.045381 2.987513 0.000000 6 N 2.561245 5.341436 8.682227 3.077983 4.877103 7 N 5.885785 4.488906 6.301645 2.864202 1.349057 8 N 7.045047 4.506189 5.880866 4.817526 2.186425 9 N 9.345237 12.848370 15.737024 9.505897 11.254265 10 C 3.802577 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114780 6.351361 2.387172 3.818180 12 C 3.569796 2.876111 6.369530 2.406340 1.450895 13 C 4.990128 2.363660 4.129343 2.416669 2.826807 14 C 3.953233 4.138759 6.363591 2.816067 5.007971 15 C 1.744557 4.162282 7.820783 2.981268 4.309049 16 C 5.225258 1.351425 3.585384 3.725968 3.282240 17 C 6.219609 3.611942 3.610836 2.754450 3.633506 18 C 2.535012 6.261038 9.942721 4.323632 5.696875 19 C 6.536646 2.337056 2.342687 4.862691 4.317429 20 C 7.373748 4.107473 2.352159 4.144167 4.593011 21 C 5.820232 3.388092 5.775722 4.225239 1.341433 22 C 1.715280 6.012151 10.129819 5.047048 5.833054 23 C 7.480529 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642360 11.096887 5.128695 6.701500 25 C 7.009122 4.999214 6.173569 4.079883 2.086759 26 C 4.698480 8.732797 12.401809 6.498258 7.843920 27 C 4.972888 8.058310 11.025089 4.852188 6.793320 28 C 6.073748 10.007907 13.503534 7.428446 8.888784 29 C 6.290310 9.423216 12.245562 6.034660 7.973778 30 C 6.755956 10.316583 13.431549 7.228140 8.945370 31 C 8.189651 11.715508 14.696647 8.467248 10.207281 32 H 2.789401 2.388165 6.068940 3.304412 4.041780 33 H 3.266418 3.868707 7.410778 2.536665 2.078904 34 H 3.217471 2.282724 6.429199 3.350221 2.061178 35 H 4.400465 4.968939 6.901806 2.509197 5.191927 36 H 4.818618 3.952693 5.428860 3.121372 5.134178 37 H 3.891817 4.676001 7.063252 3.836998 5.915729 38 H 5.159588 4.537281 6.319980 0.973348 2.547327 39 H 6.418934 4.489454 4.494671 2.348242 3.909386 40 H 6.954115 2.580209 2.608369 5.832392 4.986635 41 H 8.326050 5.190394 2.590282 4.773604 5.423579 42 H 5.677786 2.970148 5.834105 4.872691 2.128586 43 H 2.451421 6.819079 11.090083 6.079141 6.630852 44 H 7.964973 5.998310 6.591655 4.683084 3.127525 45 H 4.424146 8.706191 12.639474 6.988174 8.073464 46 H 4.904786 7.434314 10.098656 3.923802 6.121296 47 H 6.774656 10.869791 14.500045 8.468461 9.801784 48 H 7.116454 9.900799 12.364550 6.202478 8.289232 6 7 8 9 10 6 N 0.000000 7 N 5.225447 0.000000 8 N 7.050274 2.253771 0.000000 9 N 7.614865 10.960937 13.052524 0.000000 10 C 3.212912 2.969897 4.411979 10.375060 0.000000 11 C 2.488290 4.469059 5.834439 10.046982 1.555569 12 C 3.591469 2.427744 3.601604 10.460660 1.547727 13 C 4.647704 3.294051 4.151080 11.797964 1.531822 14 C 2.992492 5.403138 6.896004 10.063027 2.546810 15 C 1.296341 4.946029 6.476627 8.869424 2.534463 16 C 5.514796 4.082691 4.243469 12.911784 2.561604 17 C 5.450042 3.618974 4.525425 12.160090 2.551318 18 C 1.380655 6.098956 7.853619 6.862625 4.405113 19 C 6.840180 4.972810 4.702795 14.201581 3.854647 20 C 6.787302 4.587838 4.959881 13.510349 3.842455 21 C 6.101939 2.198886 1.322852 12.519049 3.526190 22 C 2.315797 6.493494 7.948832 7.761806 4.760199 23 C 7.360926 5.157940 5.022148 14.445956 4.320771 24 C 2.460633 6.875671 8.792452 5.387740 5.527071 25 C 6.532809 1.321996 1.355529 12.113519 4.072706 26 C 3.739852 8.073616 9.903230 4.831538 6.815550 27 C 2.842071 6.699913 8.797615 4.832293 5.589374 28 C 4.878061 8.966219 10.884490 3.509093 7.921501 29 C 4.226366 7.747405 9.885689 3.508811 6.890441 30 C 5.071045 8.819391 10.875563 2.595989 7.952725 31 C 6.474993 9.979026 12.060957 1.158047 9.282916 32 H 3.328710 4.933694 5.913550 10.941318 2.140811 33 H 3.035575 2.721113 4.204846 9.490077 2.159684 34 H 3.997296 3.302533 3.914454 11.068219 2.200610 35 H 2.751939 5.337228 7.093682 9.272353 2.809934 36 H 4.032507 5.492104 6.787161 11.025430 2.769147 37 H 3.215165 6.409169 7.848753 10.085243 3.494352 38 H 3.798438 2.055016 4.152605 9.742300 1.936750 39 H 5.212524 3.575984 4.907068 11.446039 2.725052 40 H 7.583232 5.776663 5.184920 15.052256 4.715167 41 H 7.523280 5.202268 5.604346 13.909078 4.717951 42 H 6.401582 3.226319 2.155170 13.074863 3.916624 43 H 3.358696 7.324095 8.676469 7.724953 5.770660 44 H 7.265932 2.101911 2.150991 12.362671 4.910844 45 H 4.092490 8.464448 10.136175 5.635981 7.100397 46 H 2.469772 5.934748 8.094352 5.651521 4.806295 47 H 5.842816 9.923100 11.779230 3.488885 8.902566 48 H 4.861657 7.895965 10.097135 3.487790 7.224966 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059859 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840830 4.494069 17 C 3.548586 3.660853 1.395490 3.583344 4.888746 18 C 3.670975 4.425065 5.880445 4.269867 2.216359 19 C 4.441304 4.372698 2.449607 4.854231 5.829411 20 C 4.723094 4.816310 2.436798 4.643016 6.144928 21 C 4.797919 2.527942 3.431182 6.002959 5.393956 22 C 3.914108 4.506137 6.162235 4.777045 2.434727 23 C 5.056845 5.074202 2.788950 5.161948 6.512713 24 C 4.940059 5.572672 7.019701 5.312333 3.585327 25 C 5.598242 3.473855 4.010416 6.515958 6.180189 26 C 6.159287 6.718083 8.317134 6.569294 4.720260 27 C 5.225250 5.824706 7.024819 5.364676 4.127750 28 C 7.354407 7.857652 9.422498 7.643533 5.971438 29 C 6.588631 7.106433 8.299057 6.631707 5.513394 30 C 7.537524 8.025876 9.413652 7.669402 6.301427 31 C 8.921442 9.363849 10.722236 8.981405 7.721564 32 H 1.095001 2.806553 2.643469 2.158924 2.117174 33 H 2.859297 1.092727 3.455213 4.189737 2.642442 34 H 2.721662 1.089878 2.897597 4.203659 3.033421 35 H 2.160560 4.172269 3.510021 1.090488 2.737890 36 H 2.170087 4.239846 2.691068 1.092347 3.443577 37 H 2.162241 4.697345 4.010157 1.092017 2.722418 38 H 3.227528 2.449989 2.685902 3.766345 3.750260 39 H 3.735099 3.917191 2.133568 3.577491 4.908415 40 H 5.159418 5.044436 3.426072 5.645906 6.479877 41 H 5.604072 5.735672 3.423559 5.339424 6.999090 42 H 4.942023 2.860816 3.752166 6.229901 5.528750 43 H 4.948869 5.363847 7.158920 5.825763 3.494292 44 H 6.457710 4.456950 4.797634 7.243135 7.037791 45 H 6.334162 6.888186 8.583655 6.863368 4.839143 46 H 4.580908 5.215654 6.173648 4.623097 3.728000 47 H 8.291591 8.765681 10.410318 8.612304 6.866425 48 H 7.060383 7.543578 8.550335 6.972321 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634368 6.767529 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402166 4.185314 6.869999 4.129268 4.805102 22 C 6.652198 7.247102 1.368375 8.007814 8.521450 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910929 7.745818 1.475049 9.258184 9.116981 25 C 4.534311 4.153493 7.384595 5.130849 4.785860 26 C 9.125837 9.106623 2.508050 10.487315 10.473696 27 C 8.099328 7.516247 2.484396 9.395457 8.888565 28 C 10.321832 10.101035 3.778909 11.674718 11.479468 29 C 9.422824 8.687786 3.763815 10.700597 10.047401 30 C 10.454180 9.913484 4.266661 11.770948 11.286176 31 C 11.808181 11.139192 5.704587 13.109496 12.500509 32 H 2.765964 3.846646 4.315004 3.985916 4.811551 33 H 4.123121 4.471002 3.659865 5.449165 5.722603 34 H 2.942019 4.210125 4.680895 4.229878 5.209933 35 H 4.551443 3.774424 4.071500 5.567594 4.933461 36 H 3.381182 2.958787 5.335360 4.156247 3.803228 37 H 4.574383 4.589648 4.290029 5.532065 5.540537 38 H 3.962677 2.851449 4.917961 5.012588 4.165487 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656491 1.082680 3.413395 41 H 3.839218 2.167389 8.869627 3.400558 1.083203 42 H 3.335601 4.693724 7.095117 3.997611 5.204972 43 H 7.567753 8.282183 2.213694 8.914862 9.544957 44 H 5.408555 4.672784 8.125213 5.877504 5.188411 45 H 9.249264 9.498275 2.735438 10.614103 10.840236 46 H 7.330656 6.551164 2.673434 8.581857 7.912481 47 H 11.257851 11.134437 4.655182 12.619679 12.511560 48 H 9.762016 8.771674 4.633879 10.984100 10.096366 21 22 23 24 25 21 C 0.000000 22 C 6.837807 0.000000 23 C 4.756579 8.826139 0.000000 24 C 7.934579 2.536669 9.768393 0.000000 25 C 2.091530 7.702337 5.217800 8.162991 0.000000 26 C 9.018414 3.022557 11.072189 1.401369 9.328423 27 C 8.100321 3.766765 9.714155 1.400860 7.980647 28 C 10.094746 4.404357 12.174971 2.421965 10.202596 29 C 9.281134 4.948092 10.948990 2.422034 8.982091 30 C 10.212532 5.203010 12.118541 2.791751 10.044404 31 C 11.474883 6.616758 13.395565 4.229693 11.163369 32 H 4.769753 4.230483 4.838647 5.697221 5.924839 33 H 3.245717 3.817288 6.102044 4.692568 3.888683 34 H 2.642744 4.444868 5.188092 5.972097 4.134696 35 H 6.321344 4.870031 5.694100 4.863487 6.510873 36 H 5.984528 5.798458 4.302501 6.375352 6.461749 37 H 6.875144 4.677803 5.930642 5.330802 7.535794 38 H 3.770872 5.622296 5.056982 5.623125 3.251005 39 H 4.680522 7.217180 3.372257 7.354252 4.238044 40 H 4.581429 8.524507 2.163060 9.986855 5.829511 41 H 5.641878 9.388824 2.141541 9.781191 5.300086 42 H 1.081185 6.861978 4.882287 8.273779 3.152447 43 H 7.557570 1.079923 9.796759 2.941684 8.488380 44 H 3.135873 8.551688 5.751248 8.775052 1.080506 45 H 9.162988 2.726931 11.317273 2.161999 9.694906 46 H 7.454966 4.031109 8.803350 2.146696 7.218916 47 H 10.969193 5.068155 13.169613 3.406309 11.139360 48 H 9.610318 5.890341 11.100759 3.406711 9.086277 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805506 6.152553 8.075685 7.531570 8.391764 33 H 5.792735 4.971700 6.892179 6.216018 7.073068 34 H 7.002956 6.439707 8.235342 7.760985 8.568246 35 H 6.183870 4.662472 7.124310 5.845825 6.978317 36 H 7.651084 6.349432 8.708739 7.584973 8.678822 37 H 6.461440 5.534620 7.555068 6.775359 7.690701 38 H 6.962034 5.267270 7.824831 6.357229 7.560753 39 H 8.745055 6.945564 9.631538 8.025174 9.310946 40 H 11.157774 10.230840 12.393543 11.562815 12.578049 41 H 11.162448 9.422364 12.094516 10.502158 11.793645 42 H 9.287852 8.600876 10.443800 9.836378 10.691895 43 H 2.916090 4.304249 4.246765 5.302421 5.276890 44 H 9.947200 8.448715 10.720560 9.341211 10.442437 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398699 3.329165 0.000000 34 H 9.946940 2.562135 1.782539 0.000000 35 H 8.226899 3.061649 4.269612 4.699686 0.000000 36 H 9.963393 2.502390 4.747986 4.521842 1.777480 37 H 9.003301 2.488096 4.909169 4.831488 1.774752 38 H 8.741232 4.038718 2.568016 3.507108 3.450682 39 H 10.467938 4.301058 4.513787 4.670731 3.444604 40 H 13.943090 4.520721 6.127513 4.696262 6.453726 41 H 12.943860 5.785752 6.577200 6.217362 5.484663 42 H 12.000943 4.678429 3.636448 2.534654 6.707190 43 H 6.618954 5.166569 4.632185 5.206707 5.932629 44 H 11.473294 6.864980 4.778308 5.186491 7.124823 45 H 4.587350 6.825798 5.997198 7.006961 6.639296 46 H 4.600700 5.592626 4.468144 5.939840 3.822085 47 H 2.674358 8.951049 7.786868 9.075406 8.139033 48 H 2.673183 8.068001 6.701691 8.300873 6.074206 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801232 0.000000 39 H 3.095564 4.632680 2.389879 0.000000 40 H 4.975484 6.200919 5.988350 4.955792 0.000000 41 H 4.460480 6.230139 4.724752 2.501792 4.297665 42 H 6.205234 6.991489 4.582172 5.346253 4.212546 43 H 6.842709 5.654937 6.600624 8.272138 9.365420 44 H 7.148529 8.296895 3.768051 4.598905 6.604819 45 H 7.950821 6.661165 7.482092 9.248867 11.196748 46 H 5.533352 4.945306 4.345996 5.923680 9.468866 47 H 9.689017 8.460589 8.859092 10.691140 13.301387 48 H 7.840461 7.199089 6.449742 8.003799 11.902868 41 42 43 44 45 41 H 0.000000 42 H 6.127906 0.000000 43 H 10.431205 7.513223 0.000000 44 H 5.502918 4.168880 9.341042 0.000000 45 H 11.600605 9.310674 2.267054 10.392988 0.000000 46 H 8.400489 8.022859 4.774075 7.655369 4.295411 47 H 13.147649 11.271461 4.702731 11.667823 2.461253 48 H 10.446539 10.256061 6.322296 9.330898 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617384 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6602944436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= -0.000001 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2342 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000914 -0.000003026 -0.000001868 2 9 0.000000503 -0.000002452 -0.000000163 3 9 -0.000000318 0.000001319 0.000000629 4 8 -0.000000290 0.000001374 0.000000742 5 7 0.000000193 -0.000001128 0.000003235 6 7 0.000000048 -0.000000051 -0.000001744 7 7 -0.000000164 0.000000575 0.000004356 8 7 0.000000085 -0.000001004 0.000005523 9 7 -0.000000430 0.000002825 -0.000001153 10 6 -0.000000244 0.000000035 0.000000167 11 6 0.000000126 -0.000000462 -0.000001552 12 6 0.000000127 -0.000001457 0.000001450 13 6 -0.000000131 0.000000307 0.000000453 14 6 -0.000000021 0.000001093 -0.000002727 15 6 0.000000331 -0.000001269 -0.000001732 16 6 0.000000213 -0.000000766 -0.000000080 17 6 -0.000000302 0.000001891 0.000000842 18 6 0.000000298 -0.000001097 -0.000001578 19 6 0.000000256 -0.000000631 0.000000431 20 6 -0.000000442 0.000002318 0.000000709 21 6 -0.000000160 -0.000002343 0.000003676 22 6 0.000000588 -0.000002956 -0.000001904 23 6 -0.000000358 0.000000913 0.000000520 24 6 0.000000123 -0.000000261 -0.000001646 25 6 -0.000000519 -0.000000146 0.000004775 26 6 0.000000466 -0.000001153 -0.000001878 27 6 -0.000000167 0.000001284 -0.000001125 28 6 0.000000319 -0.000000169 -0.000002139 29 6 -0.000000112 0.000002089 -0.000000898 30 6 -0.000000133 0.000001297 -0.000001330 31 6 -0.000000710 0.000001927 -0.000001000 32 1 0.000000433 -0.000001425 -0.000001938 33 1 0.000000232 -0.000001492 0.000001575 34 1 0.000000507 -0.000002544 0.000001024 35 1 -0.000000259 0.000001985 -0.000002405 36 1 -0.000000094 0.000001479 -0.000002677 37 1 0.000000124 0.000000653 -0.000004007 38 1 -0.000000394 0.000001518 0.000001858 39 1 -0.000000692 0.000002903 0.000000798 40 1 0.000000271 -0.000001592 0.000000033 41 1 -0.000000793 0.000003494 0.000000975 42 1 0.000000469 -0.000003140 0.000003446 43 1 0.000000851 -0.000003745 -0.000002066 44 1 -0.000000552 0.000001082 0.000006243 45 1 0.000000611 -0.000002325 -0.000002426 46 1 -0.000000398 0.000001895 -0.000000756 47 1 0.000000270 -0.000000932 -0.000002189 48 1 -0.000000673 0.000003313 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006243 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 0.000000390 RMS 0.000000103 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= 2.09D-11 DEPred=-1.14D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.40124915D-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: 0.16586 0.83414 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13882 D115 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.402575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550554 2.613066 2 9 0 -3.555511 -0.924501 1.740368 3 9 0 -6.938729 -0.986769 -1.491351 4 8 0 -0.783481 0.306954 -1.221734 5 7 0 -2.203953 2.004664 0.784575 6 7 0 1.569246 -1.036888 0.238649 7 7 0 -1.994806 2.742644 -0.325200 8 7 0 -3.829940 3.466250 0.764829 9 7 0 8.696942 0.780146 -1.731251 10 6 0 -1.506684 -0.179434 -0.116626 11 6 0 -0.867544 -1.537782 0.291035 12 6 0 -1.387876 0.834096 1.047033 13 6 0 -2.976266 -0.397492 -0.489795 14 6 0 -0.783491 -2.491094 -0.903683 15 6 0 0.498767 -1.349432 0.899626 16 6 0 -3.934638 -0.764447 0.453125 17 6 0 -3.420275 -0.237459 -1.803050 18 6 0 2.669164 -0.932601 1.066607 19 6 0 -5.270054 -0.968574 0.152844 20 6 0 -4.752026 -0.433261 -2.158141 21 6 0 -3.306814 2.438544 1.412977 22 6 0 2.416284 -1.173646 2.389634 23 6 0 -5.651804 -0.795551 -1.168977 24 6 0 3.973957 -0.574160 0.479408 25 6 0 -2.993665 3.608026 -0.292528 26 6 0 5.158125 -0.666340 1.223104 27 6 0 4.034366 -0.132105 -0.848503 28 6 0 6.375396 -0.316874 0.660548 29 6 0 5.247188 0.218370 -1.422441 30 6 0 6.421062 0.127655 -0.666459 31 6 0 7.681731 0.489069 -1.256178 32 1 0 -1.519432 -1.969351 1.057727 33 1 0 -0.343569 1.144356 1.131964 34 1 0 -1.718984 0.407360 1.993657 35 1 0 -0.125215 -2.073239 -1.666069 36 1 0 -1.773565 -2.651004 -1.336583 37 1 0 -0.383512 -3.455317 -0.583070 38 1 0 -1.026602 1.241794 -1.341630 39 1 0 -2.695061 0.039502 -2.559111 40 1 0 -5.980301 -1.249150 0.920321 41 1 0 -5.093587 -0.310045 -3.178672 42 1 0 -3.674886 1.985470 2.323036 43 1 0 3.095588 -1.143312 3.228598 44 1 0 -3.115212 4.364808 -1.054105 45 1 0 5.135377 -1.024795 2.246402 46 1 0 3.117524 -0.064949 -1.422047 47 1 0 7.289586 -0.391408 1.238450 48 1 0 5.290868 0.562643 -2.449604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531216 4.239655 6.295513 0.000000 5 N 4.975500 3.364559 6.045380 2.987513 0.000000 6 N 2.561245 5.341435 8.682226 3.077979 4.877101 7 N 5.885779 4.488911 6.301651 2.864204 1.349057 8 N 7.045046 4.506183 5.880842 4.817519 2.186425 9 N 9.345237 12.848368 15.737018 9.505890 11.254259 10 C 3.802575 2.863781 5.661163 1.407430 2.463459 11 C 2.834448 3.114778 6.351362 2.387172 3.818180 12 C 3.569792 2.876111 6.369530 2.406340 1.450895 13 C 4.990128 2.363659 4.129343 2.416668 2.826807 14 C 3.953234 4.138757 6.363592 2.816067 5.007971 15 C 1.744558 4.162281 7.820783 2.981266 4.309048 16 C 5.225259 1.351425 3.585384 3.725968 3.282240 17 C 6.219609 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261037 9.942720 4.323628 5.696871 19 C 6.536647 2.337056 2.342687 4.862691 4.317430 20 C 7.373749 4.107473 2.352159 4.144168 4.593009 21 C 5.820232 3.388083 5.775699 4.225232 1.341433 22 C 1.715279 6.012151 10.129819 5.047044 5.833050 23 C 7.480530 3.588225 1.340398 4.991880 4.852344 24 C 3.981055 7.642358 11.096885 5.128690 6.701495 25 C 7.009119 4.999213 6.173560 4.079878 2.086759 26 C 4.698480 8.732792 12.401807 6.498248 7.843901 27 C 4.972889 8.058311 11.025086 4.852188 6.793332 28 C 6.073749 10.007903 13.503531 7.428436 8.888765 29 C 6.290311 9.423217 12.245558 6.034658 7.973786 30 C 6.755956 10.316581 13.431545 7.228134 8.945364 31 C 8.189652 11.715506 14.696641 8.467241 10.207275 32 H 2.789402 2.388164 6.068941 3.304411 4.041779 33 H 3.266414 3.868707 7.410777 2.536663 2.078904 34 H 3.217468 2.282726 6.429200 3.350221 2.061178 35 H 4.400466 4.968937 6.901806 2.509197 5.191927 36 H 4.818619 3.952691 5.428862 3.121374 5.134178 37 H 3.891819 4.675999 7.063255 3.836998 5.915729 38 H 5.159584 4.537281 6.319981 0.973348 2.547327 39 H 6.418934 4.489454 4.494670 2.348244 3.909385 40 H 6.954116 2.580210 2.608369 5.832392 4.986636 41 H 8.326050 5.190393 2.590282 4.773605 5.423577 42 H 5.677788 2.970133 5.834075 4.872683 2.128585 43 H 2.451420 6.819078 11.090083 6.079137 6.630848 44 H 7.964969 5.998310 6.591649 4.683080 3.127525 45 H 4.424147 8.706186 12.639473 6.988162 8.073434 46 H 4.904787 7.434318 10.098652 3.923809 6.121323 47 H 6.774656 10.869785 14.500042 8.468449 9.801757 48 H 7.116455 9.900802 12.364545 6.202480 8.289251 6 7 8 9 10 6 N 0.000000 7 N 5.225443 0.000000 8 N 7.050271 2.253771 0.000000 9 N 7.614865 10.960923 13.052522 0.000000 10 C 3.212911 2.969899 4.411971 10.375056 0.000000 11 C 2.488290 4.469061 5.834433 10.046981 1.555570 12 C 3.591467 2.427744 3.601604 10.460656 1.547727 13 C 4.647703 3.294057 4.151065 11.797959 1.531821 14 C 2.992492 5.403142 6.895994 10.063026 2.546810 15 C 1.296341 4.946028 6.476625 8.869424 2.534463 16 C 5.514795 4.082697 4.243456 12.911780 2.561604 17 C 5.450041 3.618980 4.525405 12.160083 2.551318 18 C 1.380655 6.098948 7.853617 6.862625 4.405111 19 C 6.840179 4.972817 4.702777 14.201577 3.854647 20 C 6.787301 4.587844 4.959857 13.510342 3.842455 21 C 6.101937 2.198886 1.322851 12.519050 3.526182 22 C 2.315797 6.493486 7.948833 7.761808 4.760197 23 C 7.360925 5.157947 5.022125 14.445950 4.320771 24 C 2.460633 6.875660 8.792450 5.387740 5.527069 25 C 6.532804 1.321996 1.355529 12.113509 4.072702 26 C 3.739854 8.073589 9.903213 4.831538 6.815544 27 C 2.842068 6.699921 8.797631 4.832293 5.589376 28 C 4.878062 8.966193 10.884474 3.509093 7.921494 29 C 4.226363 7.747410 9.885703 3.508811 6.890442 30 C 5.071045 8.819379 10.875561 2.595989 7.952721 31 C 6.474992 9.979012 12.060955 1.158047 9.282912 32 H 3.328710 4.933697 5.913543 10.941318 2.140811 33 H 3.035572 2.721109 4.204850 9.490073 2.159684 34 H 3.997294 3.302533 3.914456 11.068216 2.200611 35 H 2.751939 5.337230 7.093672 9.272351 2.809934 36 H 4.032507 5.492110 6.787150 11.025429 2.769148 37 H 3.215165 6.409172 7.848744 10.085242 3.494352 38 H 3.798434 2.055018 4.152599 9.742290 1.936750 39 H 5.212523 3.575989 4.907049 11.446032 2.725052 40 H 7.583231 5.776670 5.184904 15.052253 4.715167 41 H 7.523279 5.202274 5.604320 13.909070 4.717950 42 H 6.401582 3.226319 2.155171 13.074868 3.916614 43 H 3.358696 7.324086 8.676471 7.724957 5.770658 44 H 7.265926 2.101911 2.150991 12.362658 4.910841 45 H 4.092494 8.464410 10.136146 5.635981 7.100388 46 H 2.469765 5.934776 8.094383 5.651522 4.806301 47 H 5.842819 9.923064 11.779206 3.488884 8.902557 48 H 4.861653 7.895982 10.097160 3.487790 7.224969 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059859 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840829 4.494069 17 C 3.548587 3.660853 1.395491 3.583346 4.888746 18 C 3.670975 4.425062 5.880443 4.269867 2.216360 19 C 4.441304 4.372699 2.449608 4.854231 5.829411 20 C 4.723095 4.816310 2.436798 4.643018 6.144928 21 C 4.797912 2.527942 3.431167 6.002950 5.393954 22 C 3.914108 4.506134 6.162234 4.777046 2.434727 23 C 5.056845 5.074202 2.788950 5.161950 6.512713 24 C 4.940059 5.572668 7.019698 5.312333 3.585327 25 C 5.598238 3.473855 4.010410 6.515953 6.180186 26 C 6.159290 6.718069 8.317129 6.569304 4.720262 27 C 5.225246 5.824716 7.024818 5.364664 4.127748 28 C 7.354409 7.857639 9.422493 7.643540 5.971440 29 C 6.588628 7.106440 8.299055 6.631696 5.513393 30 C 7.537523 8.025872 9.413648 7.669400 6.301427 31 C 8.921441 9.363845 10.722232 8.981404 7.721564 32 H 1.095001 2.806553 2.643469 2.158924 2.117174 33 H 2.859297 1.092727 3.455213 4.189736 2.642440 34 H 2.721662 1.089878 2.897598 4.203660 3.033420 35 H 2.160560 4.172269 3.510020 1.090488 2.737890 36 H 2.170087 4.239846 2.691069 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722417 38 H 3.227527 2.449989 2.685903 3.766345 3.750258 39 H 3.735101 3.917191 2.133568 3.577494 4.908416 40 H 5.159418 5.044436 3.426072 5.645905 6.479877 41 H 5.604073 5.735671 3.423559 5.339427 6.999090 42 H 4.942015 2.860816 3.752146 6.229889 5.528748 43 H 4.948869 5.363844 7.158918 5.825763 3.494291 44 H 6.457707 4.456949 4.797630 7.243131 7.037787 45 H 6.334168 6.888164 8.583650 6.863386 4.839147 46 H 4.580901 5.215675 6.173650 4.623073 3.727996 47 H 8.291594 8.765663 10.410312 8.612316 6.866428 48 H 7.060377 7.543592 8.550335 6.972304 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767527 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402151 4.185295 6.870000 4.129249 4.805080 22 C 6.652197 7.247101 1.368375 8.007813 8.521450 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910927 7.745815 1.475049 9.258182 9.116978 25 C 4.534307 4.153483 7.384590 5.130844 4.785849 26 C 9.125834 9.106619 2.508050 10.487312 10.473693 27 C 8.099328 7.516245 2.484396 9.395456 8.888562 28 C 10.321828 10.101029 3.778910 11.674715 11.479463 29 C 9.422823 8.687782 3.763815 10.700595 10.047396 30 C 10.454177 9.913479 4.266662 11.770945 11.286170 31 C 11.808177 11.139186 5.704587 13.109493 12.500502 32 H 2.765964 3.846648 4.315005 3.985917 4.811553 33 H 4.123121 4.471000 3.659861 5.449165 5.722601 34 H 2.942022 4.210126 4.680892 4.229880 5.209934 35 H 4.551442 3.774424 4.071501 5.567593 4.933462 36 H 3.381181 2.958791 5.335360 4.156247 3.803231 37 H 4.574383 4.589651 4.290030 5.532066 5.540540 38 H 3.962678 2.851450 4.917955 5.012590 4.165487 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656491 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335579 4.693701 7.095120 3.997583 5.204944 43 H 7.567752 8.282181 2.213694 8.914862 9.544956 44 H 5.408553 4.672776 8.125206 5.877501 5.188403 45 H 9.249260 9.498271 2.735439 10.614101 10.840233 46 H 7.330658 6.551163 2.673434 8.581857 7.912478 47 H 11.257846 11.134431 4.655182 12.619675 12.511555 48 H 9.762016 8.771671 4.633879 10.984098 10.096361 21 22 23 24 25 21 C 0.000000 22 C 6.837809 0.000000 23 C 4.756557 8.826138 0.000000 24 C 7.934580 2.536670 9.768391 0.000000 25 C 2.091530 7.702333 5.217792 8.162984 0.000000 26 C 9.018401 3.022556 11.072187 1.401369 9.328399 27 C 8.100337 3.766767 9.714152 1.400860 7.980658 28 C 10.094734 4.404357 12.174967 2.421965 10.202573 29 C 9.281148 4.948095 10.948987 2.422034 8.982100 30 C 10.212533 5.203012 12.118536 2.791751 10.044395 31 C 11.474884 6.616759 13.395560 4.229693 11.163360 32 H 4.769746 4.230483 4.838648 5.697222 5.924836 33 H 3.245722 3.817284 6.102043 4.692564 3.888683 34 H 2.642746 4.444864 5.188094 5.972094 4.134697 35 H 6.321336 4.870032 5.694100 4.863488 6.510867 36 H 5.984516 5.798458 4.302503 6.375352 6.461745 37 H 6.875136 4.677804 5.930645 5.330803 7.535789 38 H 3.770867 5.622290 5.056983 5.623118 3.251001 39 H 4.680506 7.217179 3.372257 7.354249 4.238033 40 H 4.581412 8.524507 2.163060 9.986855 5.829507 41 H 5.641856 9.388823 2.141541 9.781188 5.300073 42 H 1.081185 6.861983 4.882257 8.273783 3.152447 43 H 7.557574 1.079923 9.796758 2.941686 8.488377 44 H 3.135873 8.551682 5.751243 8.775043 1.080506 45 H 9.162964 2.726928 11.317272 2.161999 9.694871 46 H 7.454995 4.031111 8.803348 2.146696 7.218946 47 H 10.969174 5.068154 13.169609 3.406309 11.139327 48 H 9.610342 5.890344 11.100755 3.406712 9.086298 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805510 6.152550 8.075688 7.531567 8.391764 33 H 5.792717 4.971712 6.892163 6.216027 7.073064 34 H 7.002943 6.439715 8.235331 7.760991 8.568243 35 H 6.183879 4.662459 7.124317 5.845814 6.978316 36 H 7.651093 6.349421 8.708746 7.584963 8.678821 37 H 6.461455 5.534604 7.555080 6.775345 7.690700 38 H 6.962017 5.267273 7.824815 6.357229 7.560744 39 H 8.745051 6.945561 9.631532 8.025169 9.310940 40 H 11.157773 10.230840 12.393541 11.562814 12.578047 41 H 11.162445 9.422360 12.094512 10.502152 11.793639 42 H 9.287844 8.600893 10.443794 9.836394 10.691900 43 H 2.916088 4.304254 4.246765 5.302426 5.276893 44 H 9.947173 8.448726 10.720532 9.341218 10.442425 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398694 3.329165 0.000000 34 H 9.946937 2.562136 1.782539 0.000000 35 H 8.226897 3.061650 4.269612 4.699687 0.000000 36 H 9.963391 2.502390 4.747986 4.521843 1.777480 37 H 9.003300 2.488096 4.909168 4.831488 1.774751 38 H 8.741222 4.038718 2.568014 3.507108 3.450681 39 H 10.467931 4.301060 4.513786 4.670733 3.444606 40 H 13.943087 4.520721 6.127513 4.696265 6.453725 41 H 12.943852 5.785754 6.577198 6.217363 5.484664 42 H 12.000948 4.678419 3.636455 2.534656 6.707179 43 H 6.618957 5.166569 4.632181 5.206704 5.932630 44 H 11.473281 6.864978 4.778307 5.186492 7.124818 45 H 4.587349 6.825806 5.997169 7.006940 6.639314 46 H 4.600700 5.592619 4.468171 5.939858 3.822058 47 H 2.674357 8.951054 7.786845 9.075389 8.139045 48 H 2.673183 8.067996 6.701708 8.300885 6.074188 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963818 4.801232 0.000000 39 H 3.095570 4.632684 2.389880 0.000000 40 H 4.975483 6.200920 5.988352 4.955792 0.000000 41 H 4.460484 6.230144 4.724753 2.501792 4.297665 42 H 6.205218 6.991478 4.582166 5.346234 4.212519 43 H 6.842709 5.654937 6.600618 8.272137 9.365421 44 H 7.148526 8.296892 3.768047 4.598896 6.604818 45 H 7.950838 6.661192 7.482071 9.248863 11.196746 46 H 5.533330 4.945273 4.346012 5.923679 9.468867 47 H 9.689029 8.460609 8.859071 10.691134 13.301384 48 H 7.840444 7.199065 6.449750 8.003795 11.902867 41 42 43 44 45 41 H 0.000000 42 H 6.127879 0.000000 43 H 10.431204 7.513232 0.000000 44 H 5.502908 4.168881 9.341037 0.000000 45 H 11.600603 9.310656 2.267045 10.392949 0.000000 46 H 8.400485 8.022887 4.774081 7.655398 4.295411 47 H 13.147644 11.271447 4.702730 11.667785 2.461252 48 H 10.446531 10.256085 6.322303 9.330919 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617384 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610161731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2310 1082. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000703 -0.000003212 -0.000002043 2 9 0.000000485 -0.000002426 -0.000000116 3 9 -0.000000303 0.000001288 0.000000633 4 8 -0.000000337 0.000001344 0.000000618 5 7 -0.000000116 -0.000001166 0.000003160 6 7 0.000000229 -0.000000259 -0.000001518 7 7 -0.000000276 0.000000153 0.000003762 8 7 -0.000000086 -0.000001392 0.000005194 9 7 -0.000000479 0.000002736 -0.000001124 10 6 0.000000110 0.000000007 0.000000300 11 6 0.000000165 -0.000000411 -0.000001504 12 6 0.000000230 -0.000001376 0.000001410 13 6 -0.000000122 0.000000377 0.000000291 14 6 -0.000000025 0.000000986 -0.000002770 15 6 0.000000282 -0.000001029 -0.000001625 16 6 0.000000140 -0.000000869 0.000000261 17 6 -0.000000474 0.000001935 0.000000606 18 6 0.000000303 -0.000001087 -0.000001742 19 6 0.000000049 -0.000000607 0.000000170 20 6 -0.000000543 0.000002240 0.000000786 21 6 0.000000212 -0.000001932 0.000003973 22 6 0.000000727 -0.000002745 -0.000001913 23 6 -0.000000160 0.000000978 0.000000537 24 6 0.000000172 -0.000000324 -0.000001600 25 6 -0.000000312 0.000000274 0.000005465 26 6 0.000000351 -0.000001135 -0.000002017 27 6 -0.000000223 0.000001329 -0.000001042 28 6 0.000000151 -0.000000369 -0.000001847 29 6 -0.000000347 0.000002101 -0.000000877 30 6 -0.000000138 0.000001287 -0.000001406 31 6 -0.000000410 0.000002115 -0.000001167 32 1 0.000000429 -0.000001457 -0.000001917 33 1 0.000000217 -0.000001443 0.000001630 34 1 0.000000428 -0.000002601 0.000001021 35 1 -0.000000257 0.000002012 -0.000002389 36 1 -0.000000132 0.000001482 -0.000002693 37 1 0.000000107 0.000000673 -0.000004024 38 1 -0.000000434 0.000001569 0.000001905 39 1 -0.000000614 0.000002911 0.000000849 40 1 0.000000341 -0.000001597 0.000000082 41 1 -0.000000766 0.000003482 0.000001011 42 1 0.000000416 -0.000003114 0.000003429 43 1 0.000000908 -0.000003713 -0.000002074 44 1 -0.000000580 0.000001022 0.000006211 45 1 0.000000632 -0.000002392 -0.000002429 46 1 -0.000000342 0.000001961 -0.000000744 47 1 0.000000348 -0.000000993 -0.000002191 48 1 -0.000000661 0.000003386 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000027 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -2.36D-11 DEPred=-5.40D-11 R= 4.38D-01 Trust test= 4.38D-01 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.57306411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.81887 0.18113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 -0.00000 0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 -0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 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A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25226 -0.00000 -0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 -0.00000 0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 0.00000 -0.00000 0.00000 -0.00000 2.11791 A64 2.08540 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 -0.00000 0.00000 2.00088 A67 2.12475 -0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 -0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 -0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 -0.00000 0.00000 0.00000 2.10050 A75 2.08683 -0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 -0.00000 -0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 -0.00000 -0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 -0.00000 -0.00000 -0.00000 -0.00000 2.09169 A84 3.14173 0.00000 -0.00000 0.00000 0.00000 3.14173 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 -3.13837 -0.00000 -0.00000 0.00000 0.00000 -3.13837 D3 -0.00613 0.00000 -0.00000 0.00000 -0.00000 -0.00613 D4 3.12661 -0.00000 -0.00000 -0.00000 -0.00000 3.12661 D5 -2.90019 0.00000 -0.00000 0.00001 0.00001 -2.90018 D6 -0.82132 0.00000 -0.00000 0.00001 0.00001 -0.82131 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0.00000 0.00000 1.05316 D62 -1.03916 0.00000 0.00000 0.00000 0.00000 -1.03916 D63 1.86191 0.00000 0.00000 0.00000 0.00001 1.86191 D64 -1.28303 0.00000 -0.00000 0.00001 0.00000 -1.28302 D65 -2.25663 0.00000 0.00000 0.00000 0.00000 -2.25663 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 2.96527 -0.00000 -0.00000 0.00000 0.00000 2.96527 D69 0.00760 -0.00000 0.00000 -0.00000 -0.00000 0.00760 D70 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D71 -3.13517 0.00000 -0.00000 0.00000 0.00000 -3.13517 D72 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14047 0.00000 -0.00000 0.00000 0.00000 3.14047 D74 0.00766 -0.00000 -0.00000 0.00000 0.00000 0.00766 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 -0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 0.00000 0.00000 -0.00000 -0.00000 3.13596 D78 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 -0.00000 -0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 -0.00000 -0.00000 0.00000 0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95716 0.00000 0.00001 0.00000 0.00001 -2.95715 D90 0.18450 0.00000 0.00001 0.00000 0.00001 0.18451 D91 0.19258 0.00000 0.00001 0.00000 0.00001 0.19259 D92 -2.94894 0.00000 0.00001 0.00000 0.00001 -2.94893 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 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02107 0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00804 -0.00000 0.00000 0.00000 0.00000 0.00804 D104 -3.12059 0.00000 0.00000 -0.00000 0.00000 -3.12059 D105 3.13519 -0.00000 -0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 -0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 0.00000 0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 -0.00000 0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.746705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550564 2.613067 2 9 0 -3.555511 -0.924507 1.740369 3 9 0 -6.938733 -0.986762 -1.491345 4 8 0 -0.783481 0.306944 -1.221736 5 7 0 -2.203946 2.004663 0.784568 6 7 0 1.569244 -1.036893 0.238650 7 7 0 -1.994789 2.742642 -0.325205 8 7 0 -3.829924 3.466258 0.764815 9 7 0 8.696933 0.780168 -1.731249 10 6 0 -1.506684 -0.179441 -0.116626 11 6 0 -0.867546 -1.537789 0.291038 12 6 0 -1.387875 0.834091 1.047030 13 6 0 -2.976267 -0.397497 -0.489793 14 6 0 -0.783493 -2.491103 -0.903678 15 6 0 0.498766 -1.349439 0.899628 16 6 0 -3.934639 -0.764450 0.453127 17 6 0 -3.420278 -0.237460 -1.803048 18 6 0 2.669162 -0.932605 1.066608 19 6 0 -5.270055 -0.968573 0.152847 20 6 0 -4.752030 -0.433258 -2.158137 21 6 0 -3.306807 2.438549 1.412965 22 6 0 2.416284 -1.173653 2.389635 23 6 0 -5.651807 -0.795547 -1.168973 24 6 0 3.973954 -0.574160 0.479408 25 6 0 -2.993642 3.608031 -0.292537 26 6 0 5.158124 -0.666346 1.223101 27 6 0 4.034360 -0.132094 -0.848499 28 6 0 6.375393 -0.316874 0.660546 29 6 0 5.247181 0.218387 -1.422436 30 6 0 6.421056 0.127666 -0.666457 31 6 0 7.681724 0.489086 -1.256177 32 1 0 -1.519434 -1.969356 1.057731 33 1 0 -0.343567 1.144347 1.131966 34 1 0 -1.718989 0.407358 1.993653 35 1 0 -0.125215 -2.073251 -1.666064 36 1 0 -1.773568 -2.651011 -1.336580 37 1 0 -0.383518 -3.455326 -0.583063 38 1 0 -1.026596 1.241784 -1.341631 39 1 0 -2.695064 0.039501 -2.559109 40 1 0 -5.980302 -1.249149 0.920325 41 1 0 -5.093591 -0.310039 -3.178668 42 1 0 -3.674887 1.985477 2.323022 43 1 0 3.095589 -1.143319 3.228598 44 1 0 -3.115181 4.364815 -1.054113 45 1 0 5.135378 -1.024810 2.246396 46 1 0 3.117517 -0.064934 -1.422040 47 1 0 7.289584 -0.391412 1.238445 48 1 0 5.290858 0.562669 -2.449596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740847 4.679107 0.000000 4 O 4.531218 4.239656 6.295513 0.000000 5 N 4.975505 3.364568 6.045379 2.987512 0.000000 6 N 2.561245 5.341433 8.682227 3.077977 4.877095 7 N 5.885781 4.488924 6.301660 2.864204 1.349057 8 N 7.045053 4.506199 5.880845 4.817517 2.186425 9 N 9.345237 12.848363 15.737015 9.505882 11.254239 10 C 3.802578 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351365 2.387171 3.818180 12 C 3.569797 2.876114 6.369527 2.406341 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953232 4.138755 6.363597 2.816066 5.007971 15 C 1.744557 4.162280 7.820785 2.981266 4.309048 16 C 5.225260 1.351425 3.585384 3.725969 3.282245 17 C 6.219612 3.611942 3.610837 2.754450 3.633501 18 C 2.535012 6.261036 9.942721 4.323626 5.696865 19 C 6.536649 2.337056 2.342687 4.862691 4.317433 20 C 7.373752 4.107473 2.352159 4.144167 4.593006 21 C 5.820241 3.388096 5.775696 4.225230 1.341433 22 C 1.715280 6.012151 10.129821 5.047045 5.833049 23 C 7.480532 3.588225 1.340398 4.991880 4.852344 24 C 3.981055 7.642356 11.096884 5.128686 6.701485 25 C 7.009122 4.999230 6.173573 4.079878 2.086759 26 C 4.698480 8.732792 12.401808 6.498245 7.843894 27 C 4.972888 8.058306 11.025084 4.852180 6.793313 28 C 6.073749 10.007901 13.503530 7.428433 8.888756 29 C 6.290311 9.423212 12.245555 6.034650 7.973766 30 C 6.755956 10.316577 13.431543 7.228128 8.945348 31 C 8.189652 11.715502 14.696639 8.467234 10.207257 32 H 2.789401 2.388162 6.068944 3.304412 4.041782 33 H 3.266414 3.868708 7.410776 2.536667 2.078904 34 H 3.217478 2.282724 6.429192 3.350222 2.061178 35 H 4.400463 4.968936 6.901813 2.509197 5.191926 36 H 4.818618 3.952689 5.428868 3.121370 5.134178 37 H 3.891816 4.675995 7.063260 3.836997 5.915730 38 H 5.159585 4.537285 6.319984 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348242 3.909378 40 H 6.954118 2.580209 2.608369 5.832392 4.986641 41 H 8.326054 5.190393 2.590282 4.773604 5.423571 42 H 5.677800 2.970142 5.834063 4.872680 2.128586 43 H 2.451421 6.819079 11.090085 6.079138 6.630848 44 H 7.964971 5.998329 6.591669 4.683080 3.127525 45 H 4.424147 8.706186 12.639475 6.988162 8.073434 46 H 4.904786 7.434312 10.098650 3.923799 6.121300 47 H 6.774656 10.869784 14.500042 8.468446 9.801750 48 H 7.116454 9.900795 12.364541 6.202470 8.289226 6 7 8 9 10 6 N 0.000000 7 N 5.225433 0.000000 8 N 7.050265 2.253771 0.000000 9 N 7.614864 10.960893 13.052492 0.000000 10 C 3.212908 2.969902 4.411972 10.375050 0.000000 11 C 2.488290 4.469063 5.834435 10.046980 1.555570 12 C 3.591464 2.427744 3.601604 10.460645 1.547727 13 C 4.647702 3.294065 4.151069 11.797954 1.531822 14 C 2.992494 5.403144 6.895996 10.063030 2.546810 15 C 1.296341 4.946025 6.476625 8.869424 2.534462 16 C 5.514794 4.082709 4.243466 12.911776 2.561604 17 C 5.450041 3.618984 4.525401 12.160079 2.551318 18 C 1.380655 6.098936 7.853610 6.862625 4.405109 19 C 6.840179 4.972829 4.702788 14.201573 3.854648 20 C 6.787302 4.587850 4.959855 13.510338 3.842455 21 C 6.101933 2.198886 1.322852 12.519029 3.526182 22 C 2.315797 6.493481 7.948832 7.761807 4.760198 23 C 7.360926 5.157956 5.022129 14.445946 4.320771 24 C 2.460633 6.875643 8.792436 5.387740 5.527065 25 C 6.532795 1.321996 1.355529 12.113474 4.072706 26 C 3.739854 8.073575 9.903204 4.831538 6.815542 27 C 2.842068 6.699894 8.797607 4.832293 5.589370 28 C 4.878062 8.966174 10.884459 3.509093 7.921491 29 C 4.226364 7.747380 9.885674 3.508811 6.890435 30 C 5.071045 8.819353 10.875538 2.595988 7.952716 31 C 6.474992 9.978984 12.060928 1.158047 9.282906 32 H 3.328710 4.933701 5.913550 10.941318 2.140812 33 H 3.035567 2.721108 4.204849 9.490061 2.159685 34 H 3.997296 3.302533 3.914455 11.068212 2.200610 35 H 2.751939 5.337231 7.093673 9.272353 2.809935 36 H 4.032508 5.492113 6.787153 11.025431 2.769147 37 H 3.215169 6.409173 7.848747 10.085253 3.494352 38 H 3.798426 2.055017 4.152595 9.742274 1.936750 39 H 5.212524 3.575988 4.907041 11.446027 2.725052 40 H 7.583231 5.776683 5.184919 15.052249 4.715167 41 H 7.523281 5.202277 5.604314 13.909066 4.717950 42 H 6.401581 3.226319 2.155170 13.074855 3.916612 43 H 3.358696 7.324080 8.676471 7.724956 5.770659 44 H 7.265915 2.101911 2.150991 12.362615 4.910845 45 H 4.092493 8.464402 10.136144 5.635981 7.100388 46 H 2.469766 5.934745 8.094355 5.651521 4.806293 47 H 5.842818 9.923048 11.779194 3.488885 8.902555 48 H 4.861654 7.895947 10.097125 3.487789 7.224961 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840829 4.494069 17 C 3.548589 3.660850 1.395490 3.583351 4.888748 18 C 3.670975 4.425059 5.880442 4.269868 2.216360 19 C 4.441305 4.372698 2.449608 4.854233 5.829412 20 C 4.723099 4.816307 2.436798 4.643024 6.144931 21 C 4.797914 2.527942 3.431166 6.002951 5.393955 22 C 3.914108 4.506135 6.162235 4.777045 2.434727 23 C 5.056848 5.074200 2.788950 5.161954 6.512715 24 C 4.940059 5.572663 7.019696 5.312335 3.585327 25 C 5.598241 3.473855 4.010420 6.515957 6.180185 26 C 6.159290 6.718067 8.317128 6.569303 4.720261 27 C 5.225247 5.824704 7.024814 5.364670 4.127748 28 C 7.354409 7.857635 9.422491 7.643541 5.971440 29 C 6.588628 7.106428 8.299050 6.631702 5.513393 30 C 7.537523 8.025863 9.413644 7.669404 6.301427 31 C 8.921441 9.363836 10.722227 8.981408 7.721564 32 H 1.095001 2.806553 2.643471 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642437 34 H 2.721663 1.089878 2.897593 4.203660 3.033424 35 H 2.160560 4.172269 3.510024 1.090488 2.737888 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449987 2.685905 3.766345 3.750255 39 H 3.735104 3.917188 2.133568 3.577501 4.908418 40 H 5.159418 5.044436 3.426072 5.645907 6.479878 41 H 5.604077 5.735668 3.423559 5.339434 6.999093 42 H 4.942016 2.860816 3.752141 6.229889 5.528752 43 H 4.948869 5.363845 7.158919 5.825762 3.494292 44 H 6.457710 4.456949 4.797642 7.243136 7.037785 45 H 6.334167 6.888166 8.583650 6.863383 4.839147 46 H 4.580902 5.215660 6.173645 4.623081 3.727996 47 H 8.291594 8.765660 10.410310 8.612316 6.866427 48 H 7.060378 7.543576 8.550328 6.972312 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767527 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402156 4.185288 6.869996 4.129252 4.805072 22 C 6.652198 7.247103 1.368375 8.007814 8.521452 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910925 7.745814 1.475049 9.258181 9.116978 25 C 4.534322 4.153488 7.384579 5.130860 4.785856 26 C 9.125833 9.106618 2.508050 10.487312 10.473693 27 C 8.099324 7.516242 2.484396 9.395453 8.888560 28 C 10.321826 10.101028 3.778910 11.674713 11.479462 29 C 9.422819 8.687778 3.763815 10.700591 10.047393 30 C 10.454174 9.913476 4.266662 11.770942 11.286168 31 C 11.808173 11.139182 5.704587 13.109489 12.500499 32 H 2.765965 3.846651 4.315005 3.985918 4.811557 33 H 4.123121 4.471000 3.659855 5.449165 5.722601 34 H 2.942016 4.210120 4.680895 4.229873 5.209927 35 H 4.551444 3.774431 4.071499 5.567597 4.933470 36 H 3.381182 2.958796 5.335361 4.156250 3.803238 37 H 4.574382 4.589655 4.290034 5.532066 5.540546 38 H 3.962681 2.851452 4.917948 5.012593 4.165490 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656491 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335577 4.693690 7.095121 3.997578 5.204931 43 H 7.567753 8.282183 2.213694 8.914863 9.544958 44 H 5.408571 4.672785 8.125192 5.877522 5.188415 45 H 9.249260 9.498271 2.735439 10.614102 10.840234 46 H 7.330653 6.551159 2.673434 8.581853 7.912475 47 H 11.257845 11.134430 4.655182 12.619674 12.511554 48 H 9.762010 8.771665 4.633878 10.984093 10.096356 21 22 23 24 25 21 C 0.000000 22 C 6.837811 0.000000 23 C 4.756554 8.826140 0.000000 24 C 7.934571 2.536670 9.768390 0.000000 25 C 2.091530 7.702328 5.217804 8.162966 0.000000 26 C 9.018397 3.022556 11.072187 1.401369 9.328384 27 C 8.100319 3.766766 9.714150 1.400860 7.980629 28 C 10.094726 4.404357 12.174966 2.421965 10.202552 29 C 9.281127 4.948094 10.948983 2.422034 8.982067 30 C 10.212517 5.203012 12.118534 2.791751 10.044366 31 C 11.474865 6.616759 13.395556 4.229693 11.163327 32 H 4.769751 4.230483 4.838651 5.697222 5.924843 33 H 3.245722 3.817281 6.102043 4.692556 3.888682 34 H 2.642745 4.444871 5.188087 5.972094 4.134697 35 H 6.321336 4.870029 5.694106 4.863487 6.510869 36 H 5.984517 5.798458 4.302508 6.375353 6.461750 37 H 6.875138 4.677805 5.930648 5.330809 7.535793 38 H 3.770863 5.622287 5.056986 5.623107 3.250999 39 H 4.680496 7.217180 3.372257 7.354248 4.238032 40 H 4.581418 8.524508 2.163060 9.986853 5.829526 41 H 5.641846 9.388826 2.141541 9.781189 5.300077 42 H 1.081185 6.861990 4.882247 8.273779 3.152447 43 H 7.557577 1.079923 9.796760 2.941685 8.488372 44 H 3.135873 8.551675 5.751261 8.775021 1.080506 45 H 9.162966 2.726929 11.317273 2.161999 9.694863 46 H 7.454973 4.031111 8.803345 2.146696 7.218914 47 H 10.969168 5.068155 13.169609 3.406309 11.139309 48 H 9.610315 5.890344 11.100751 3.406711 9.086258 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805510 6.152550 8.075688 7.531568 8.391764 33 H 5.792712 4.971699 6.892157 6.216014 7.073053 34 H 7.002947 6.439710 8.235333 7.760985 8.568241 35 H 6.183876 4.662464 7.124315 5.845818 6.978317 36 H 7.651092 6.349424 8.708746 7.584967 8.678823 37 H 6.461458 5.534616 7.555085 6.775358 7.690709 38 H 6.962009 5.267257 7.824805 6.357212 7.560730 39 H 8.745050 6.945558 9.631530 8.025165 9.310937 40 H 11.157772 10.230837 12.393540 11.562809 12.578044 41 H 11.162445 9.422359 12.094511 10.502149 11.793637 42 H 9.287846 8.600881 10.443791 9.836379 10.691890 43 H 2.916088 4.304253 4.246765 5.302425 5.276892 44 H 9.947153 8.448692 10.720506 9.341179 10.442390 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398683 3.329162 0.000000 34 H 9.946933 2.562137 1.782539 0.000000 35 H 8.226899 3.061649 4.269612 4.699688 0.000000 36 H 9.963394 2.502391 4.747985 4.521842 1.777480 37 H 9.003310 2.488095 4.909167 4.831489 1.774752 38 H 8.741207 4.038719 2.568015 3.507107 3.450682 39 H 10.467926 4.301063 4.513786 4.670727 3.444615 40 H 13.943084 4.520722 6.127512 4.696258 6.453728 41 H 12.943850 5.785759 6.577198 6.217355 5.484674 42 H 12.000936 4.678423 3.636456 2.534656 6.707179 43 H 6.618956 5.166569 4.632178 5.206712 5.932627 44 H 11.473241 6.864985 4.778305 5.186492 7.124821 45 H 4.587349 6.825805 5.997169 7.006949 6.639308 46 H 4.600699 5.592620 4.468155 5.939849 3.822067 47 H 2.674358 8.951054 7.786841 9.075393 8.139042 48 H 2.673183 8.067997 6.701692 8.300876 6.074195 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801232 0.000000 39 H 3.095575 4.632690 2.389880 0.000000 40 H 4.975485 6.200919 5.988355 4.955792 0.000000 41 H 4.460492 6.230151 4.724755 2.501792 4.297665 42 H 6.205217 6.991479 4.582162 5.346221 4.212517 43 H 6.842709 5.654938 6.600615 8.272138 9.365422 44 H 7.148533 8.296896 3.768046 4.598897 6.604841 45 H 7.950835 6.661191 7.482066 9.248863 11.196747 46 H 5.533336 4.945289 4.345992 5.923675 9.468862 47 H 9.689028 8.460612 8.859062 10.691132 13.301384 48 H 7.840450 7.199081 6.449730 8.003789 11.902861 41 42 43 44 45 41 H 0.000000 42 H 6.127863 0.000000 43 H 10.431207 7.513240 0.000000 44 H 5.502917 4.168881 9.341029 0.000000 45 H 11.600605 9.310664 2.267047 10.392937 0.000000 46 H 8.400483 8.022869 4.774079 7.655362 4.295411 47 H 13.147644 11.271448 4.702730 11.667761 2.461252 48 H 10.446528 10.256065 6.322301 9.330872 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609787062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1292 582. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 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 0.000000829 -0.000003119 -0.000001918 2 9 0.000000494 -0.000002397 -0.000000157 3 9 -0.000000315 0.000001248 0.000000611 4 8 -0.000000333 0.000001483 0.000000724 5 7 0.000000113 -0.000001149 0.000003085 6 7 0.000000119 -0.000000166 -0.000001619 7 7 -0.000000266 0.000000254 0.000004022 8 7 -0.000000064 -0.000001193 0.000005369 9 7 -0.000000503 0.000002733 -0.000001085 10 6 -0.000000128 -0.000000005 0.000000252 11 6 0.000000168 -0.000000480 -0.000001607 12 6 0.000000178 -0.000001432 0.000001500 13 6 -0.000000113 0.000000350 0.000000401 14 6 -0.000000060 0.000001050 -0.000002742 15 6 0.000000340 -0.000001086 -0.000001661 16 6 0.000000240 -0.000000884 0.000000057 17 6 -0.000000369 0.000001928 0.000000764 18 6 0.000000333 -0.000001188 -0.000001641 19 6 0.000000158 -0.000000609 0.000000297 20 6 -0.000000474 0.000002267 0.000000719 21 6 0.000000171 -0.000001995 0.000003889 22 6 0.000000637 -0.000002740 -0.000001931 23 6 -0.000000279 0.000000999 0.000000558 24 6 0.000000171 -0.000000289 -0.000001581 25 6 -0.000000396 0.000000008 0.000005158 26 6 0.000000345 -0.000001120 -0.000001961 27 6 -0.000000215 0.000001309 -0.000001061 28 6 0.000000207 -0.000000346 -0.000001825 29 6 -0.000000427 0.000002110 -0.000001001 30 6 -0.000000242 0.000001251 -0.000001273 31 6 -0.000000221 0.000002122 -0.000001291 32 1 0.000000408 -0.000001418 -0.000001942 33 1 0.000000170 -0.000001397 0.000001570 34 1 0.000000488 -0.000002593 0.000001041 35 1 -0.000000263 0.000002002 -0.000002400 36 1 -0.000000134 0.000001475 -0.000002690 37 1 0.000000121 0.000000657 -0.000004021 38 1 -0.000000413 0.000001526 0.000001859 39 1 -0.000000673 0.000002886 0.000000805 40 1 0.000000306 -0.000001603 0.000000059 41 1 -0.000000779 0.000003472 0.000000981 42 1 0.000000437 -0.000003150 0.000003454 43 1 0.000000872 -0.000003745 -0.000002071 44 1 -0.000000607 0.000001023 0.000006209 45 1 0.000000631 -0.000002362 -0.000002434 46 1 -0.000000357 0.000001938 -0.000000752 47 1 0.000000339 -0.000000976 -0.000002189 48 1 -0.000000643 0.000003351 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000034 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= -2.77D-11 DEPred=-3.75D-12 R= 7.40D+00 Trust test= 7.40D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.95020928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 0.00000 0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 -0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 0.00000 0.00000 0.00000 0.00000 1.92504 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21849 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 -0.00000 0.00000 -0.00000 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0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.349567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550544 2.613065 2 9 0 -3.555512 -0.924502 1.740363 3 9 0 -6.938723 -0.986769 -1.491363 4 8 0 -0.783479 0.306970 -1.221726 5 7 0 -2.203960 2.004664 0.784592 6 7 0 1.569248 -1.036885 0.238647 7 7 0 -1.994816 2.742650 -0.325179 8 7 0 -3.829963 3.466232 0.764845 9 7 0 8.696950 0.780120 -1.731259 10 6 0 -1.506684 -0.179426 -0.116622 11 6 0 -0.867542 -1.537776 0.291031 12 6 0 -1.387878 0.834097 1.047042 13 6 0 -2.976264 -0.397485 -0.489795 14 6 0 -0.783488 -2.491082 -0.903691 15 6 0 0.498769 -1.349427 0.899624 16 6 0 -3.934637 -0.764444 0.453120 17 6 0 -3.420270 -0.237449 -1.803051 18 6 0 2.669166 -0.932598 1.066606 19 6 0 -5.270052 -0.968574 0.152836 20 6 0 -4.752020 -0.433254 -2.158146 21 6 0 -3.306830 2.438528 1.412990 22 6 0 2.416284 -1.173640 2.389633 23 6 0 -5.651799 -0.795548 -1.168985 24 6 0 3.973960 -0.574161 0.479406 25 6 0 -2.993687 3.608019 -0.292510 26 6 0 5.158124 -0.666308 1.223113 27 6 0 4.034375 -0.132145 -0.848518 28 6 0 6.375395 -0.316848 0.660556 29 6 0 5.247198 0.218323 -1.422458 30 6 0 6.421067 0.127641 -0.666464 31 6 0 7.681738 0.489047 -1.256185 32 1 0 -1.519430 -1.969349 1.057721 33 1 0 -0.343571 1.144362 1.131971 34 1 0 -1.718980 0.407356 1.993666 35 1 0 -0.125214 -2.073221 -1.666076 36 1 0 -1.773562 -2.650993 -1.336590 37 1 0 -0.383505 -3.455305 -0.583083 38 1 0 -1.026603 1.241809 -1.341619 39 1 0 -2.695056 0.039515 -2.559111 40 1 0 -5.980301 -1.249155 0.920310 41 1 0 -5.093578 -0.310035 -3.178678 42 1 0 -3.674900 1.985446 2.323047 43 1 0 3.095587 -1.143308 3.228598 44 1 0 -3.115239 4.364803 -1.054084 45 1 0 5.135372 -1.024729 2.246423 46 1 0 3.117536 -0.065015 -1.422070 47 1 0 7.289582 -0.391355 1.238467 48 1 0 5.290882 0.562565 -2.449631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740843 4.679108 0.000000 4 O 4.531210 4.239654 6.295514 0.000000 5 N 4.975489 3.364551 6.045380 2.987514 0.000000 6 N 2.561245 5.341437 8.682225 3.077980 4.877108 7 N 5.885771 4.488901 6.301648 2.864205 1.349057 8 N 7.045036 4.506162 5.880823 4.817516 2.186425 9 N 9.345238 12.848374 15.737017 9.505894 11.254281 10 C 3.802571 2.863779 5.661163 1.407430 2.463459 11 C 2.834449 3.114779 6.351360 2.387171 3.818179 12 C 3.569783 2.876109 6.369532 2.406339 1.450895 13 C 4.990125 2.363659 4.129343 2.416668 2.826806 14 C 3.953238 4.138758 6.363587 2.816068 5.007971 15 C 1.744558 4.162283 7.820782 2.981264 4.309049 16 C 5.225258 1.351425 3.585383 3.725968 3.282236 17 C 6.219606 3.611941 3.610837 2.754451 3.633508 18 C 2.535013 6.261040 9.942719 4.323626 5.696876 19 C 6.536646 2.337056 2.342687 4.862691 4.317427 20 C 7.373746 4.107473 2.352159 4.144168 4.593012 21 C 5.820222 3.388065 5.775688 4.225230 1.341433 22 C 1.715279 6.012152 10.129818 5.047039 5.833047 23 C 7.480529 3.588225 1.340397 4.991881 4.852344 24 C 3.981055 7.642362 11.096883 5.128690 6.701505 25 C 7.009110 4.999196 6.173543 4.079876 2.086759 26 C 4.698480 8.732793 12.401806 6.498242 7.843894 27 C 4.972890 8.058320 11.025086 4.852198 6.793367 28 C 6.073749 10.007904 13.503529 7.428433 8.888765 29 C 6.290313 9.423226 12.245557 6.034668 7.973822 30 C 6.755957 10.316586 13.431543 7.228136 8.945383 31 C 8.189653 11.715512 14.696640 8.467245 10.207296 32 H 2.789404 2.388166 6.068939 3.304411 4.041777 33 H 3.266408 3.868708 7.410778 2.536658 2.078903 34 H 3.217455 2.282730 6.429209 3.350221 2.061179 35 H 4.400471 4.968936 6.901797 2.509197 5.191927 36 H 4.818622 3.952690 5.428856 3.121378 5.134179 37 H 3.891826 4.676002 7.063252 3.836998 5.915729 38 H 5.159578 4.537278 6.319979 0.973348 2.547330 39 H 6.418931 4.489454 4.494670 2.348246 3.909391 40 H 6.954117 2.580211 2.608368 5.832392 4.986632 41 H 8.326047 5.190393 2.590282 4.773606 5.423581 42 H 5.677777 2.970113 5.834066 4.872680 2.128585 43 H 2.451419 6.819079 11.090082 6.079131 6.630844 44 H 7.964961 5.998293 6.591629 4.683078 3.127526 45 H 4.424147 8.706182 12.639472 6.988153 8.073412 46 H 4.904788 7.434331 10.098653 3.923829 6.121377 47 H 6.774656 10.869784 14.500039 8.468442 9.801747 48 H 7.116456 9.900814 12.364544 6.202495 8.289301 6 7 8 9 10 6 N 0.000000 7 N 5.225451 0.000000 8 N 7.050279 2.253771 0.000000 9 N 7.614864 10.960951 13.052558 0.000000 10 C 3.212913 2.969899 4.411964 10.375062 0.000000 11 C 2.488289 4.469061 5.834426 10.046980 1.555570 12 C 3.591472 2.427743 3.601603 10.460670 1.547727 13 C 4.647703 3.294053 4.151051 11.797962 1.531821 14 C 2.992489 5.403142 6.895985 10.063017 2.546810 15 C 1.296341 4.946029 6.476624 8.869424 2.534462 16 C 5.514796 4.082691 4.243436 12.911784 2.561603 17 C 5.450039 3.618980 4.525394 12.160083 2.551318 18 C 1.380656 6.098954 7.853626 6.862625 4.405112 19 C 6.840179 4.972811 4.702755 14.201580 3.854647 20 C 6.787298 4.587843 4.959844 13.510340 3.842454 21 C 6.101944 2.198886 1.322851 12.519079 3.526177 22 C 2.315796 6.493484 7.948833 7.761809 4.760195 23 C 7.360924 5.157943 5.022106 14.445950 4.320771 24 C 2.460633 6.875673 8.792466 5.387740 5.527071 25 C 6.532813 1.321996 1.355529 12.113546 4.072696 26 C 3.739857 8.073584 9.903212 4.831537 6.815542 27 C 2.842065 6.699962 8.797674 4.832293 5.589386 28 C 4.878064 8.966195 10.884480 3.509092 7.921493 29 C 4.226361 7.747453 9.885750 3.508812 6.890452 30 C 5.071044 8.819401 10.875590 2.595989 7.952726 31 C 6.474992 9.979038 12.060989 1.158047 9.282917 32 H 3.328710 4.933694 5.913533 10.941317 2.140811 33 H 3.035580 2.721107 4.204853 9.490088 2.159683 34 H 3.997295 3.302533 3.914457 11.068225 2.200613 35 H 2.751938 5.337231 7.093664 9.272345 2.809933 36 H 4.032505 5.492111 6.787138 11.025421 2.769149 37 H 3.215158 6.409172 7.848735 10.085226 3.494352 38 H 3.798438 2.055021 4.152598 9.742303 1.936750 39 H 5.212521 3.575993 4.907044 11.446031 2.725053 40 H 7.583233 5.776663 5.184881 15.052257 4.715167 41 H 7.523275 5.202275 5.604309 13.909066 4.717950 42 H 6.401586 3.226319 2.155171 13.074895 3.916608 43 H 3.358696 7.324084 8.676473 7.724960 5.770655 44 H 7.265935 2.101911 2.150991 12.362699 4.910835 45 H 4.092499 8.464388 10.136125 5.635980 7.100382 46 H 2.469759 5.934838 8.094446 5.651522 4.806318 47 H 5.842821 9.923055 11.779201 3.488883 8.902554 48 H 4.861650 7.896042 10.097225 3.487791 7.224983 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521242 2.530145 0.000000 14 C 1.530758 3.902238 3.059857 0.000000 15 C 1.507536 2.889454 3.861675 2.489880 0.000000 16 C 3.167236 3.064974 1.393638 3.840827 4.494069 17 C 3.548584 3.660856 1.395491 3.583341 4.888744 18 C 3.670975 4.425065 5.880443 4.269866 2.216360 19 C 4.441304 4.372700 2.449608 4.854228 5.829411 20 C 4.723093 4.816312 2.436798 4.643012 6.144926 21 C 4.797906 2.527942 3.431156 6.002942 5.393953 22 C 3.914108 4.506130 6.162232 4.777047 2.434727 23 C 5.056844 5.074204 2.788950 5.161945 6.512712 24 C 4.940059 5.572675 7.019699 5.312330 3.585328 25 C 5.598233 3.473854 4.010397 6.515946 6.180186 26 C 6.159293 6.718062 8.317126 6.569311 4.720263 27 C 5.225243 5.824740 7.024824 5.364646 4.127746 28 C 7.354410 7.857637 9.422491 7.643544 5.971441 29 C 6.588624 7.106464 8.299060 6.631678 5.513391 30 C 7.537522 8.025883 9.413650 7.669393 6.301427 31 C 8.921439 9.363859 10.722234 8.981396 7.721564 32 H 1.095001 2.806552 2.643469 2.158924 2.117174 33 H 2.859298 1.092727 3.455212 4.189737 2.642443 34 H 2.721662 1.089878 2.897604 4.203660 3.033418 35 H 2.160560 4.172269 3.510016 1.090488 2.737891 36 H 2.170087 4.239848 2.691069 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722416 38 H 3.227528 2.449990 2.685901 3.766345 3.750258 39 H 3.735099 3.917195 2.133569 3.577489 4.908414 40 H 5.159418 5.044437 3.426073 5.645904 6.479878 41 H 5.604070 5.735674 3.423559 5.339420 6.999087 42 H 4.942007 2.860815 3.752137 6.229880 5.528745 43 H 4.948868 5.363840 7.158916 5.825764 3.494291 44 H 6.457702 4.456949 4.797616 7.243124 7.037788 45 H 6.334173 6.888145 8.583645 6.863403 4.839151 46 H 4.580894 5.215714 6.173660 4.623041 3.727992 47 H 8.291597 8.765654 10.410308 8.612325 6.866430 48 H 7.060372 7.543626 8.550343 6.972278 6.151225 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634369 6.767525 0.000000 19 C 1.383897 2.789575 7.991711 0.000000 20 C 2.756177 1.392117 8.106933 2.428078 0.000000 21 C 3.402135 4.185289 6.870007 4.129234 4.805072 22 C 6.652197 7.247098 1.368375 8.007813 8.521447 23 C 2.362380 2.386051 8.617140 1.386679 1.385388 24 C 7.910930 7.745813 1.475049 9.258183 9.116976 25 C 4.534290 4.153473 7.384599 5.130825 4.785835 26 C 9.125833 9.106615 2.508051 10.487312 10.473690 27 C 8.099335 7.516246 2.484396 9.395460 8.888562 28 C 10.321828 10.101026 3.778910 11.674714 11.479460 29 C 9.422830 8.687783 3.763815 10.700598 10.047395 30 C 10.454181 9.913477 4.266662 11.770947 11.286168 31 C 11.808181 11.139185 5.704587 13.109495 12.500500 32 H 2.765965 3.846646 4.315005 3.985916 4.811551 33 H 4.123122 4.470999 3.659866 5.449166 5.722601 34 H 2.942029 4.210133 4.680891 4.229887 5.209942 35 H 4.551438 3.774416 4.071502 5.567588 4.933453 36 H 3.381179 2.958788 5.335360 4.156243 3.803226 37 H 4.574384 4.589647 4.290026 5.532065 5.540536 38 H 3.962676 2.851449 4.917957 5.012588 4.165486 39 H 3.355063 1.083638 6.547190 3.873177 2.148344 40 H 2.153590 3.872209 8.656493 1.082680 3.413394 41 H 3.839217 2.167389 8.869623 3.400558 1.083203 42 H 3.335564 4.693696 7.095125 3.997569 5.204938 43 H 7.567752 8.282178 2.213694 8.914862 9.544953 44 H 5.408536 4.672764 8.125215 5.877481 5.188386 45 H 9.249257 9.498267 2.735440 10.614099 10.840230 46 H 7.330668 6.551167 2.673433 8.581863 7.912479 47 H 11.257844 11.134426 4.655183 12.619674 12.511551 48 H 9.762025 8.771674 4.633879 10.984104 10.096361 21 22 23 24 25 21 C 0.000000 22 C 6.837808 0.000000 23 C 4.756546 8.826137 0.000000 24 C 7.934594 2.536670 9.768390 0.000000 25 C 2.091530 7.702334 5.217775 8.163001 0.000000 26 C 9.018398 3.022555 11.072185 1.401370 9.328398 27 C 8.100375 3.766769 9.714154 1.400860 7.980704 28 C 10.094738 4.404357 12.174966 2.421965 10.202579 29 C 9.281189 4.948097 10.948987 2.422034 8.982149 30 C 10.212556 5.203013 12.118536 2.791752 10.044424 31 C 11.474912 6.616761 13.395559 4.229694 11.163393 32 H 4.769737 4.230484 4.838647 5.697222 5.924828 33 H 3.245726 3.817283 6.102044 4.692573 3.888684 34 H 2.642747 4.444857 5.188102 5.972095 4.134697 35 H 6.321329 4.870034 5.694093 4.863486 6.510861 36 H 5.984507 5.798459 4.302498 6.375350 6.461736 37 H 6.875129 4.677804 5.930642 5.330795 7.535783 38 H 3.770867 5.622287 5.056982 5.623123 3.251000 39 H 4.680504 7.217175 3.372256 7.354247 4.238028 40 H 4.581395 8.524509 2.163059 9.986857 5.829488 41 H 5.641851 9.388819 2.141541 9.781185 5.300062 42 H 1.081185 6.861981 4.882248 8.273794 3.152448 43 H 7.557574 1.079923 9.796757 2.941687 8.488378 44 H 3.135873 8.551683 5.751223 8.775061 1.080506 45 H 9.162944 2.726925 11.317270 2.161999 9.694851 46 H 7.455050 4.031114 8.803351 2.146695 7.219012 47 H 10.969168 5.068154 13.169607 3.406309 11.139322 48 H 9.610397 5.890348 11.100757 3.406712 9.086366 26 27 28 29 30 26 C 0.000000 27 C 2.416567 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407681 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805513 6.152546 8.075690 7.531564 8.391763 33 H 5.792710 4.971743 6.892161 6.216056 7.073077 34 H 7.002933 6.439733 8.235324 7.761009 8.568249 35 H 6.183889 4.662441 7.124323 5.845796 6.978310 36 H 7.651100 6.349405 8.708750 7.584947 8.678815 37 H 6.461463 5.534574 7.555083 6.775315 7.690686 38 H 6.962012 5.267296 7.824813 6.357251 7.560754 39 H 8.745047 6.945562 9.631528 8.025170 9.310938 40 H 11.157773 10.230845 12.393542 11.562819 12.578050 41 H 11.162441 9.422357 12.094507 10.502148 11.793635 42 H 9.287840 8.600927 10.443796 9.836430 10.691921 43 H 2.916086 4.304259 4.246766 5.302432 5.276896 44 H 9.947173 8.448774 10.720540 9.341271 10.442458 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800989 0.000000 33 H 8.398709 3.329167 0.000000 34 H 9.946945 2.562135 1.782539 0.000000 35 H 8.226891 3.061650 4.269612 4.699687 0.000000 36 H 9.963384 2.502388 4.747987 4.521844 1.777479 37 H 9.003284 2.488098 4.909169 4.831487 1.774751 38 H 8.741233 4.038718 2.568010 3.507110 3.450680 39 H 10.467929 4.301059 4.513785 4.670739 3.444597 40 H 13.943091 4.520722 6.127515 4.696272 6.453721 41 H 12.943848 5.785752 6.577198 6.217370 5.484654 42 H 12.000972 4.678408 3.636459 2.534657 6.707171 43 H 6.618961 5.166569 4.632180 5.206695 5.932633 44 H 11.473319 6.864970 4.778307 5.186493 7.124811 45 H 4.587349 6.825812 5.997148 7.006918 6.639334 46 H 4.600700 5.592612 4.468220 5.939889 3.822023 47 H 2.674357 8.951057 7.786835 9.075376 8.139056 48 H 2.673183 8.067990 6.701748 8.300912 6.074160 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963821 4.801231 0.000000 39 H 3.095568 4.632679 2.389881 0.000000 40 H 4.975479 6.200920 5.988350 4.955792 0.000000 41 H 4.460479 6.230138 4.724752 2.501791 4.297665 42 H 6.205207 6.991469 4.582166 5.346233 4.212503 43 H 6.842709 5.654938 6.600615 8.272133 9.365422 44 H 7.148517 8.296885 3.768046 4.598889 6.604796 45 H 7.950855 6.661216 7.482057 9.248858 11.196746 46 H 5.533302 4.945225 4.346051 5.923683 9.468874 47 H 9.689038 8.460620 8.859063 10.691129 13.301384 48 H 7.840420 7.199024 6.449782 8.003798 11.902873 41 42 43 44 45 41 H 0.000000 42 H 6.127875 0.000000 43 H 10.431201 7.513230 0.000000 44 H 5.502893 4.168881 9.341039 0.000000 45 H 11.600600 9.310635 2.267036 10.392930 0.000000 46 H 8.400482 8.022935 4.774087 7.655468 4.295411 47 H 13.147639 11.271440 4.702727 11.667782 2.461251 48 H 10.446528 10.256135 6.322310 9.330994 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894093 0.0617383 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6614262790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2541 2081. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000465 -0.000003456 -0.000002266 2 9 0.000000435 -0.000002425 -0.000000165 3 9 -0.000000374 0.000001310 0.000000633 4 8 -0.000000409 0.000001276 0.000000443 5 7 -0.000000286 -0.000001217 0.000002815 6 7 0.000000197 -0.000000481 -0.000001198 7 7 -0.000000526 -0.000000337 0.000003551 8 7 -0.000000516 -0.000001525 0.000004569 9 7 -0.000000492 0.000002740 -0.000001144 10 6 0.000000437 0.000000002 0.000000558 11 6 0.000000204 -0.000000281 -0.000001353 12 6 0.000000275 -0.000001127 0.000001331 13 6 -0.000000256 0.000000367 0.000000061 14 6 0.000000002 0.000000839 -0.000002818 15 6 0.000000407 -0.000000801 -0.000001688 16 6 0.000000181 -0.000000898 0.000000608 17 6 -0.000000567 0.000001961 0.000000490 18 6 0.000000134 -0.000001027 -0.000001981 19 6 -0.000000130 -0.000000582 -0.000000069 20 6 -0.000000659 0.000002189 0.000000837 21 6 0.000000846 -0.000001820 0.000004266 22 6 0.000000935 -0.000002623 -0.000001764 23 6 0.000000084 0.000000989 0.000000568 24 6 0.000000181 -0.000000398 -0.000001605 25 6 0.000000048 0.000000751 0.000006213 26 6 0.000000495 -0.000001120 -0.000002095 27 6 -0.000000272 0.000001409 -0.000001137 28 6 0.000000033 -0.000000410 -0.000001978 29 6 -0.000000171 0.000002099 -0.000000610 30 6 0.000000104 0.000001352 -0.000001565 31 6 -0.000000724 0.000002075 -0.000001014 32 1 0.000000456 -0.000001499 -0.000001903 33 1 0.000000176 -0.000001461 0.000001717 34 1 0.000000354 -0.000002639 0.000000957 35 1 -0.000000252 0.000002031 -0.000002367 36 1 -0.000000153 0.000001483 -0.000002706 37 1 0.000000089 0.000000687 -0.000004046 38 1 -0.000000445 0.000001609 0.000001953 39 1 -0.000000525 0.000002932 0.000000912 40 1 0.000000399 -0.000001596 0.000000145 41 1 -0.000000755 0.000003491 0.000001037 42 1 0.000000256 -0.000003129 0.000003499 43 1 0.000000991 -0.000003670 -0.000002072 44 1 -0.000000601 0.000001001 0.000006215 45 1 0.000000619 -0.000002480 -0.000002382 46 1 -0.000000315 0.000002002 -0.000000725 47 1 0.000000332 -0.000001041 -0.000002183 48 1 -0.000000707 0.000003449 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 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 0.000000504 RMS 0.000000120 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= 7.14D-11 DEPred=-1.35D-11 R=-5.29D+00 Trust test=-5.29D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.93862243D-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: 0.15125 0.84875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 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 2.63072 0.00000 0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 -0.00000 0.00000 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3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 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 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.944098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550548 2.613067 2 9 0 -3.555512 -0.924501 1.740367 3 9 0 -6.938727 -0.986776 -1.491355 4 8 0 -0.783482 0.306958 -1.221732 5 7 0 -2.203958 2.004665 0.784577 6 7 0 1.569247 -1.036886 0.238649 7 7 0 -1.994813 2.742644 -0.325198 8 7 0 -3.829944 3.466251 0.764834 9 7 0 8.696945 0.780136 -1.731253 10 6 0 -1.506685 -0.179432 -0.116625 11 6 0 -0.867543 -1.537779 0.291035 12 6 0 -1.387879 0.834098 1.047034 13 6 0 -2.976266 -0.397492 -0.489795 14 6 0 -0.783489 -2.491091 -0.903683 15 6 0 0.498768 -1.349428 0.899627 16 6 0 -3.934638 -0.764447 0.453123 17 6 0 -3.420274 -0.237459 -1.803051 18 6 0 2.669164 -0.932599 1.066607 19 6 0 -5.270053 -0.968577 0.152841 20 6 0 -4.752025 -0.433264 -2.158143 21 6 0 -3.306817 2.438545 1.412982 22 6 0 2.416285 -1.173641 2.389635 23 6 0 -5.651803 -0.795555 -1.168980 24 6 0 3.973958 -0.574160 0.479407 25 6 0 -2.993671 3.608026 -0.292524 26 6 0 5.158127 -0.666342 1.223103 27 6 0 4.034368 -0.132105 -0.848504 28 6 0 6.375397 -0.316878 0.660547 29 6 0 5.247190 0.218367 -1.422442 30 6 0 6.421064 0.127651 -0.666460 31 6 0 7.681734 0.489061 -1.256180 32 1 0 -1.519431 -1.969350 1.057727 33 1 0 -0.343572 1.144360 1.131967 34 1 0 -1.718987 0.407360 1.993658 35 1 0 -0.125213 -2.073234 -1.666069 36 1 0 -1.773564 -2.651001 -1.336583 37 1 0 -0.383509 -3.455313 -0.583071 38 1 0 -1.026604 1.241797 -1.341628 39 1 0 -2.695060 0.039502 -2.559112 40 1 0 -5.980301 -1.249154 0.920318 41 1 0 -5.093584 -0.310048 -3.178674 42 1 0 -3.674888 1.985472 2.323041 43 1 0 3.095589 -1.143306 3.228598 44 1 0 -3.115220 4.364808 -1.054102 45 1 0 5.135378 -1.024797 2.246402 46 1 0 3.117526 -0.064948 -1.422048 47 1 0 7.289588 -0.391413 1.238449 48 1 0 5.290871 0.562640 -2.449605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531215 4.239655 6.295513 0.000000 5 N 4.975498 3.364558 6.045380 2.987513 0.000000 6 N 2.561245 5.341437 8.682226 3.077981 4.877104 7 N 5.885778 4.488908 6.301649 2.864203 1.349057 8 N 7.045045 4.506182 5.880847 4.817521 2.186425 9 N 9.345237 12.848371 15.737020 9.505893 11.254269 10 C 3.802574 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114779 6.351362 2.387172 3.818180 12 C 3.569791 2.876111 6.369530 2.406340 1.450895 13 C 4.990128 2.363659 4.129343 2.416668 2.826807 14 C 3.953235 4.138757 6.363590 2.816067 5.007971 15 C 1.744558 4.162283 7.820783 2.981266 4.309049 16 C 5.225259 1.351425 3.585384 3.725968 3.282240 17 C 6.219608 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261040 9.942720 4.323629 5.696875 19 C 6.536647 2.337056 2.342687 4.862691 4.317429 20 C 7.373748 4.107473 2.352159 4.144168 4.593010 21 C 5.820231 3.388084 5.775705 4.225234 1.341433 22 C 1.715279 6.012153 10.129820 5.047044 5.833051 23 C 7.480530 3.588225 1.340398 4.991880 4.852344 24 C 3.981055 7.642361 11.096885 5.128692 6.701501 25 C 7.009117 4.999212 6.173562 4.079879 2.086759 26 C 4.698480 8.732795 12.401808 6.498249 7.843907 27 C 4.972889 8.058314 11.025087 4.852191 6.793339 28 C 6.073749 10.007906 13.503531 7.428439 8.888773 29 C 6.290311 9.423220 12.245559 6.034662 7.973795 30 C 6.755956 10.316584 13.431546 7.228137 8.945373 31 C 8.189652 11.715510 14.696642 8.467245 10.207284 32 H 2.789402 2.388165 6.068941 3.304411 4.041779 33 H 3.266412 3.868707 7.410778 2.536663 2.078904 34 H 3.217467 2.282726 6.429200 3.350221 2.061178 35 H 4.400467 4.968937 6.901803 2.509197 5.191927 36 H 4.818620 3.952691 5.428860 3.121374 5.134178 37 H 3.891820 4.676000 7.063253 3.836998 5.915729 38 H 5.159583 4.537281 6.319981 0.973348 2.547327 39 H 6.418933 4.489454 4.494670 2.348244 3.909386 40 H 6.954117 2.580209 2.608369 5.832392 4.986635 41 H 8.326050 5.190393 2.590282 4.773605 5.423578 42 H 5.677786 2.970135 5.834083 4.872685 2.128586 43 H 2.451420 6.819080 11.090084 6.079136 6.630849 44 H 7.964968 5.998308 6.591649 4.683081 3.127525 45 H 4.424147 8.706188 12.639474 6.988163 8.073439 46 H 4.904787 7.434321 10.098653 3.923812 6.121330 47 H 6.774656 10.869788 14.500042 8.468451 9.801765 48 H 7.116455 9.900805 12.364546 6.202484 8.289260 6 7 8 9 10 6 N 0.000000 7 N 5.225447 0.000000 8 N 7.050275 2.253771 0.000000 9 N 7.614865 10.960936 13.052533 0.000000 10 C 3.212912 2.969898 4.411973 10.375060 0.000000 11 C 2.488290 4.469060 5.834434 10.046981 1.555570 12 C 3.591471 2.427744 3.601604 10.460663 1.547727 13 C 4.647704 3.294055 4.151068 11.797962 1.531821 14 C 2.992491 5.403141 6.895996 10.063023 2.546810 15 C 1.296341 4.946028 6.476626 8.869424 2.534463 16 C 5.514796 4.082695 4.243457 12.911783 2.561604 17 C 5.450041 3.618978 4.525409 12.160085 2.551318 18 C 1.380655 6.098952 7.853621 6.862625 4.405112 19 C 6.840180 4.972814 4.702780 14.201579 3.854647 20 C 6.787301 4.587842 4.959863 13.510343 3.842455 21 C 6.101941 2.198886 1.322852 12.519059 3.526184 22 C 2.315797 6.493488 7.948833 7.761807 4.760197 23 C 7.360925 5.157945 5.022130 14.445952 4.320771 24 C 2.460633 6.875667 8.792456 5.387740 5.527071 25 C 6.532808 1.321996 1.355529 12.113522 4.072703 26 C 3.739854 8.073597 9.903219 4.831538 6.815546 27 C 2.842068 6.699929 8.797638 4.832293 5.589379 28 C 4.878062 8.966202 10.884482 3.509093 7.921497 29 C 4.226364 7.747420 9.885712 3.508811 6.890445 30 C 5.071045 8.819389 10.875570 2.595989 7.952724 31 C 6.474993 9.979024 12.060966 1.158047 9.282915 32 H 3.328710 4.933696 5.913545 10.941317 2.140811 33 H 3.035577 2.721110 4.204849 9.490081 2.159684 34 H 3.997297 3.302533 3.914455 11.068223 2.200611 35 H 2.751938 5.337229 7.093674 9.272349 2.809934 36 H 4.032506 5.492109 6.787151 11.025426 2.769148 37 H 3.215162 6.409171 7.848746 10.085237 3.494352 38 H 3.798436 2.055018 4.152600 9.742297 1.936750 39 H 5.212523 3.575988 4.907054 11.446033 2.725052 40 H 7.583232 5.776667 5.184907 15.052256 4.715167 41 H 7.523278 5.202273 5.604327 13.909070 4.717950 42 H 6.401585 3.226319 2.155171 13.074876 3.916616 43 H 3.358696 7.324088 8.676471 7.724956 5.770658 44 H 7.265930 2.101911 2.150991 12.362672 4.910841 45 H 4.092494 8.464417 10.136151 5.635981 7.100390 46 H 2.469766 5.934784 8.094390 5.651522 4.806304 47 H 5.842819 9.923074 11.779213 3.488884 8.902560 48 H 4.861654 7.895993 10.097170 3.487790 7.224973 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059858 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393638 3.840828 4.494069 17 C 3.548586 3.660853 1.395490 3.583344 4.888745 18 C 3.670975 4.425065 5.880444 4.269866 2.216360 19 C 4.441304 4.372699 2.449608 4.854230 5.829411 20 C 4.723095 4.816310 2.436798 4.643016 6.144928 21 C 4.797914 2.527942 3.431170 6.002952 5.393955 22 C 3.914108 4.506135 6.162234 4.777046 2.434727 23 C 5.056845 5.074202 2.788950 5.161948 6.512713 24 C 4.940059 5.572673 7.019700 5.312332 3.585328 25 C 5.598239 3.473855 4.010411 6.515954 6.180187 26 C 6.159290 6.718073 8.317130 6.569302 4.720261 27 C 5.225247 5.824721 7.024820 5.364663 4.127748 28 C 7.354409 7.857645 9.422495 7.643538 5.971440 29 C 6.588628 7.106446 8.299057 6.631694 5.513393 30 C 7.537523 8.025878 9.413650 7.669398 6.301427 31 C 8.921441 9.363852 10.722234 8.981401 7.721564 32 H 1.095001 2.806552 2.643470 2.158924 2.117174 33 H 2.859297 1.092727 3.455213 4.189737 2.642441 34 H 2.721662 1.089878 2.897598 4.203660 3.033421 35 H 2.160560 4.172269 3.510019 1.090488 2.737890 36 H 2.170087 4.239846 2.691068 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722417 38 H 3.227527 2.449989 2.685902 3.766345 3.750258 39 H 3.735100 3.917192 2.133568 3.577492 4.908415 40 H 5.159418 5.044436 3.426072 5.645905 6.479878 41 H 5.604073 5.735672 3.423559 5.339424 6.999090 42 H 4.942017 2.860816 3.752151 6.229891 5.528749 43 H 4.948869 5.363845 7.158918 5.825763 3.494291 44 H 6.457707 4.456949 4.797629 7.243131 7.037788 45 H 6.334167 6.888168 8.583651 6.863384 4.839147 46 H 4.580902 5.215680 6.173653 4.623071 3.727996 47 H 8.291594 8.765668 10.410313 8.612314 6.866427 48 H 7.060378 7.543598 8.550337 6.972302 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634369 6.767527 0.000000 19 C 1.383897 2.789575 7.991711 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402154 4.185300 6.870003 4.129253 4.805085 22 C 6.652198 7.247101 1.368375 8.007814 8.521449 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910929 7.745815 1.475049 9.258183 9.116979 25 C 4.534307 4.153485 7.384594 5.130844 4.785851 26 C 9.125835 9.106619 2.508050 10.487314 10.473693 27 C 8.099331 7.516246 2.484396 9.395458 8.888563 28 C 10.321830 10.101030 3.778910 11.674716 11.479463 29 C 9.422826 8.687784 3.763815 10.700597 10.047397 30 C 10.454180 9.913480 4.266662 11.770947 11.286171 31 C 11.808180 11.139187 5.704587 13.109495 12.500503 32 H 2.765965 3.846648 4.315004 3.985917 4.811553 33 H 4.123121 4.471001 3.659865 5.449165 5.722602 34 H 2.942022 4.210127 4.680896 4.229880 5.209935 35 H 4.551441 3.774422 4.071500 5.567592 4.933459 36 H 3.381180 2.958789 5.335360 4.156246 3.803229 37 H 4.574383 4.589649 4.290028 5.532065 5.540538 38 H 3.962678 2.851450 4.917957 5.012589 4.165488 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656493 1.082680 3.413394 41 H 3.839217 2.167389 8.869625 3.400558 1.083203 42 H 3.335584 4.693707 7.095122 3.997590 5.204952 43 H 7.567753 8.282181 2.213694 8.914863 9.544956 44 H 5.408552 4.672777 8.125210 5.877500 5.188404 45 H 9.249261 9.498271 2.735439 10.614102 10.840233 46 H 7.330661 6.551164 2.673434 8.581859 7.912479 47 H 11.257848 11.134431 4.655182 12.619677 12.511555 48 H 9.762019 8.771673 4.633879 10.984101 10.096362 21 22 23 24 25 21 C 0.000000 22 C 6.837809 0.000000 23 C 4.756562 8.826139 0.000000 24 C 7.934585 2.536670 9.768391 0.000000 25 C 2.091530 7.702334 5.217793 8.162991 0.000000 26 C 9.018406 3.022556 11.072187 1.401369 9.328406 27 C 8.100343 3.766767 9.714153 1.400860 7.980667 28 C 10.094741 4.404357 12.174968 2.421965 10.202582 29 C 9.281156 4.948094 10.948988 2.422034 8.982110 30 C 10.212540 5.203012 12.118538 2.791751 10.044406 31 C 11.474893 6.616759 13.395561 4.229693 11.163372 32 H 4.769748 4.230483 4.838648 5.697222 5.924837 33 H 3.245721 3.817285 6.102044 4.692570 3.888683 34 H 2.642745 4.444866 5.188094 5.972098 4.134696 35 H 6.321337 4.870032 5.694098 4.863486 6.510868 36 H 5.984518 5.798459 4.302501 6.375351 6.461745 37 H 6.875138 4.677804 5.930643 5.330800 7.535790 38 H 3.770869 5.622290 5.056983 5.623121 3.251002 39 H 4.680510 7.217178 3.372257 7.354249 4.238036 40 H 4.581415 8.524509 2.163060 9.986856 5.829507 41 H 5.641862 9.388823 2.141541 9.781188 5.300076 42 H 1.081185 6.861983 4.882265 8.273787 3.152447 43 H 7.557574 1.079923 9.796759 2.941685 8.488378 44 H 3.135873 8.551683 5.751242 8.775050 1.080506 45 H 9.162968 2.726928 11.317272 2.161999 9.694877 46 H 7.455002 4.031111 8.803349 2.146696 7.218954 47 H 10.969180 5.068154 13.169610 3.406309 11.139336 48 H 9.610350 5.890344 11.100757 3.406712 9.086309 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805509 6.152550 8.075688 7.531567 8.391763 33 H 5.792723 4.971719 6.892170 6.216035 7.073071 34 H 7.002948 6.439720 8.235336 7.760997 8.568249 35 H 6.183878 4.662458 7.124315 5.845812 6.978314 36 H 7.651091 6.349419 8.708744 7.584961 8.678819 37 H 6.461451 5.534601 7.555076 6.775341 7.690696 38 H 6.962021 5.267278 7.824819 6.357235 7.560749 39 H 8.745050 6.945562 9.631532 8.025170 9.310941 40 H 11.157774 10.230842 12.393543 11.562816 12.578049 41 H 11.162445 9.422360 12.094511 10.502152 11.793639 42 H 9.287848 8.600899 10.443799 9.836401 10.691906 43 H 2.916088 4.304253 4.246765 5.302426 5.276893 44 H 9.947181 8.448734 10.720543 9.341229 10.442437 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800989 0.000000 33 H 8.398703 3.329165 0.000000 34 H 9.946943 2.562135 1.782539 0.000000 35 H 8.226895 3.061650 4.269613 4.699687 0.000000 36 H 9.963389 2.502390 4.747987 4.521842 1.777480 37 H 9.003295 2.488096 4.909169 4.831488 1.774751 38 H 8.741228 4.038719 2.568014 3.507108 3.450681 39 H 10.467932 4.301060 4.513786 4.670733 3.444604 40 H 13.943090 4.520722 6.127513 4.696264 6.453724 41 H 12.943853 5.785754 6.577199 6.217363 5.484661 42 H 12.000956 4.678421 3.636453 2.534655 6.707181 43 H 6.618957 5.166569 4.632181 5.206705 5.932630 44 H 11.473294 6.864978 4.778307 5.186492 7.124818 45 H 4.587349 6.825805 5.997174 7.006944 6.639312 46 H 4.600700 5.592620 4.468178 5.939863 3.822057 47 H 2.674357 8.951053 7.786852 9.075395 8.139043 48 H 2.673183 8.067996 6.701716 8.300891 6.074185 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963818 4.801232 0.000000 39 H 3.095568 4.632682 2.389880 0.000000 40 H 4.975482 6.200919 5.988352 4.955792 0.000000 41 H 4.460482 6.230141 4.724753 2.501792 4.297665 42 H 6.205221 6.991481 4.582168 5.346240 4.212525 43 H 6.842709 5.654938 6.600618 8.272136 9.365423 44 H 7.148525 8.296892 3.768048 4.598898 6.604816 45 H 7.950836 6.661189 7.482074 9.248862 11.196748 46 H 5.533329 4.945271 4.346017 5.923680 9.468869 47 H 9.689027 8.460605 8.859075 10.691134 13.301386 48 H 7.840442 7.199061 6.449756 8.003796 11.902869 41 42 43 44 45 41 H 0.000000 42 H 6.127886 0.000000 43 H 10.431204 7.513231 0.000000 44 H 5.502910 4.168881 9.341038 0.000000 45 H 11.600603 9.310659 2.267046 10.392956 0.000000 46 H 8.400485 8.022892 4.774080 7.655407 4.295411 47 H 13.147644 11.271453 4.702729 11.667796 2.461252 48 H 10.446532 10.256092 6.322302 9.330931 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617384 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6607522205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2402 727. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000812 -0.000003150 -0.000001984 2 9 0.000000484 -0.000002433 -0.000000136 3 9 -0.000000342 0.000001292 0.000000620 4 8 -0.000000321 0.000001359 0.000000668 5 7 -0.000000116 -0.000001153 0.000003236 6 7 0.000000171 -0.000000210 -0.000001644 7 7 -0.000000213 0.000000252 0.000003859 8 7 -0.000000057 -0.000001383 0.000005304 9 7 -0.000000493 0.000002749 -0.000001117 10 6 -0.000000029 -0.000000002 0.000000235 11 6 0.000000111 -0.000000412 -0.000001570 12 6 0.000000241 -0.000001420 0.000001416 13 6 -0.000000186 0.000000348 0.000000342 14 6 -0.000000030 0.000001009 -0.000002762 15 6 0.000000292 -0.000001102 -0.000001636 16 6 0.000000221 -0.000000810 0.000000094 17 6 -0.000000378 0.000001919 0.000000751 18 6 0.000000288 -0.000001096 -0.000001621 19 6 0.000000124 -0.000000616 0.000000266 20 6 -0.000000484 0.000002275 0.000000731 21 6 0.000000140 -0.000001975 0.000003908 22 6 0.000000663 -0.000002807 -0.000001863 23 6 -0.000000228 0.000000941 0.000000570 24 6 0.000000189 -0.000000303 -0.000001604 25 6 -0.000000364 0.000000210 0.000005302 26 6 0.000000406 -0.000001134 -0.000001960 27 6 -0.000000208 0.000001326 -0.000001110 28 6 0.000000175 -0.000000331 -0.000001898 29 6 -0.000000293 0.000002099 -0.000000895 30 6 -0.000000164 0.000001287 -0.000001382 31 6 -0.000000411 0.000002085 -0.000001165 32 1 0.000000437 -0.000001443 -0.000001912 33 1 0.000000230 -0.000001445 0.000001617 34 1 0.000000448 -0.000002582 0.000001018 35 1 -0.000000261 0.000002003 -0.000002387 36 1 -0.000000105 0.000001482 -0.000002677 37 1 0.000000116 0.000000662 -0.000004017 38 1 -0.000000430 0.000001548 0.000001892 39 1 -0.000000640 0.000002912 0.000000836 40 1 0.000000319 -0.000001598 0.000000070 41 1 -0.000000784 0.000003484 0.000000988 42 1 0.000000441 -0.000003109 0.000003390 43 1 0.000000877 -0.000003722 -0.000002100 44 1 -0.000000574 0.000001035 0.000006214 45 1 0.000000624 -0.000002365 -0.000002433 46 1 -0.000000365 0.000001937 -0.000000751 47 1 0.000000330 -0.000000970 -0.000002186 48 1 -0.000000663 0.000003356 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000033 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -2.50D-11 DEPred=-7.94D-11 R= 3.15D-01 Trust test= 3.15D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.67714808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.88502 0.11498 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 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2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 -0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91335 0.00000 -0.00000 0.00000 -0.00000 1.91335 A5 2.26353 0.00000 -0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 -0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 -0.00000 0.00000 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0.00000 1.92503 A55 2.13964 0.00000 -0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 -0.00000 0.00000 0.00000 2.10963 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 -0.00000 -0.00000 0.00000 -0.00000 2.13463 A63 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08540 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 -0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 -0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 0.00000 2.09990 A71 2.07695 0.00000 -0.00000 0.00000 -0.00000 2.07695 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 -0.00000 -0.00000 0.00000 -0.00000 2.07696 A74 2.10050 0.00000 -0.00000 0.00000 0.00000 2.10050 A75 2.08683 0.00000 -0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 0.00000 -0.00000 0.00000 0.00000 2.08717 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 0.00000 -0.00000 0.00000 0.00000 2.09285 A81 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A83 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A84 3.14173 0.00000 -0.00000 0.00000 0.00000 3.14173 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 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D3 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12661 -0.00000 0.00000 -0.00000 -0.00000 3.12661 D5 -2.90019 0.00000 -0.00000 0.00001 0.00001 -2.90018 D6 -0.82132 0.00000 -0.00000 0.00001 0.00001 -0.82131 D7 1.30076 -0.00000 -0.00000 0.00001 0.00001 1.30076 D8 3.02895 0.00000 -0.00000 0.00000 0.00000 3.02895 D9 0.01402 0.00000 -0.00000 0.00000 0.00000 0.01402 D10 -1.01988 -0.00000 -0.00000 -0.00001 -0.00001 -1.01988 D11 1.05748 -0.00000 -0.00000 -0.00001 -0.00001 1.05747 D12 3.12683 -0.00000 -0.00000 -0.00001 -0.00001 3.12682 D13 1.96648 -0.00000 -0.00000 -0.00001 -0.00001 1.96647 D14 -2.23935 -0.00000 -0.00000 -0.00000 -0.00001 -2.23936 D15 -0.17000 -0.00000 -0.00000 -0.00000 -0.00001 -0.17001 D16 -0.01983 0.00000 -0.00000 0.00000 -0.00000 -0.01983 D17 3.12895 -0.00000 0.00000 0.00000 0.00000 3.12895 D18 -3.01906 -0.00000 0.00000 -0.00000 0.00000 -3.01906 D19 0.12972 -0.00000 0.00000 -0.00000 0.00000 0.12972 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 D22 -0.00054 0.00000 -0.00000 0.00000 0.00000 -0.00053 D23 -3.13489 0.00000 -0.00000 0.00000 0.00000 -3.13489 D24 -0.00406 -0.00000 0.00000 -0.00000 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-0.00000 -2.94490 D43 1.25786 -0.00000 0.00000 -0.00001 -0.00000 1.25786 D44 -0.85341 -0.00000 0.00000 -0.00001 -0.00000 -0.85342 D45 -0.83210 0.00000 0.00000 -0.00000 -0.00000 -0.83210 D46 -2.91252 -0.00000 0.00000 -0.00001 -0.00000 -2.91253 D47 1.25939 0.00000 0.00000 -0.00000 -0.00000 1.25938 D48 -3.04268 -0.00000 0.00000 -0.00000 -0.00000 -3.04268 D49 0.10015 -0.00000 0.00000 -0.00001 -0.00001 0.10015 D50 1.18218 -0.00000 0.00000 -0.00000 -0.00000 1.18218 D51 -1.95817 -0.00000 0.00000 -0.00001 -0.00001 -1.95818 D52 -0.93663 0.00000 0.00000 -0.00000 -0.00000 -0.93663 D53 2.20620 0.00000 0.00000 -0.00001 -0.00001 2.20620 D54 1.10609 -0.00000 -0.00000 0.00000 0.00000 1.10610 D55 -0.99505 -0.00000 -0.00000 0.00000 0.00000 -0.99505 D56 -3.08737 -0.00000 -0.00000 0.00000 0.00000 -3.08737 D57 -1.06305 0.00000 -0.00000 0.00000 0.00000 -1.06305 D58 3.11899 0.00000 -0.00000 0.00000 0.00000 3.11899 D59 1.02667 0.00000 -0.00000 0.00000 0.00000 1.02667 D60 -3.12888 0.00000 -0.00000 0.00000 0.00000 -3.12888 D61 1.05315 0.00000 -0.00000 0.00000 0.00000 1.05316 D62 -1.03916 0.00000 -0.00000 0.00000 0.00000 -1.03916 D63 1.86190 -0.00000 -0.00000 0.00000 0.00000 1.86191 D64 -1.28303 -0.00000 -0.00000 0.00001 0.00000 -1.28302 D65 -2.25664 -0.00000 -0.00000 0.00000 0.00000 -2.25663 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 2.96527 -0.00000 -0.00000 0.00000 0.00000 2.96527 D69 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00760 D70 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D71 -3.13517 -0.00000 -0.00000 0.00000 0.00000 -3.13517 D72 -0.00234 0.00000 -0.00000 0.00000 0.00000 -0.00234 D73 3.14047 0.00000 -0.00000 0.00000 0.00000 3.14047 D74 0.00766 0.00000 -0.00000 0.00000 0.00000 0.00766 D75 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 -0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 -0.00000 -0.00000 -0.00000 -0.00000 3.13596 D78 -0.00401 0.00000 -0.00000 0.00000 0.00000 -0.00401 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D82 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 0.00000 -0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 0.00000 -0.00000 0.00000 -0.00000 -3.12664 D87 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 -0.00000 -0.00000 0.00000 -0.00000 0.00709 D89 -2.95716 -0.00000 -0.00000 -0.00000 -0.00001 -2.95716 D90 0.18450 -0.00000 -0.00000 -0.00000 -0.00001 0.18450 D91 0.19259 -0.00000 -0.00000 -0.00000 -0.00001 0.19258 D92 -2.94894 -0.00000 -0.00000 -0.00000 -0.00001 -2.94894 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 -0.00219 0.00000 -0.00000 0.00000 0.00000 -0.00219 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 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 -0.00000 0.00000 0.00000 -3.13348 D102 0.02107 -0.00000 -0.00000 0.00000 -0.00000 0.02107 D103 0.00804 0.00000 -0.00000 0.00000 0.00000 0.00804 D104 -3.12059 -0.00000 -0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 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 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.946967D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550559 2.613067 2 9 0 -3.555512 -0.924510 1.740367 3 9 0 -6.938731 -0.986762 -1.491351 4 8 0 -0.783481 0.306949 -1.221733 5 7 0 -2.203950 2.004663 0.784573 6 7 0 1.569245 -1.036891 0.238650 7 7 0 -1.994793 2.742645 -0.325198 8 7 0 -3.829931 3.466254 0.764821 9 7 0 8.696936 0.780157 -1.731253 10 6 0 -1.506684 -0.179438 -0.116624 11 6 0 -0.867545 -1.537786 0.291037 12 6 0 -1.387877 0.834092 1.047034 13 6 0 -2.976267 -0.397495 -0.489794 14 6 0 -0.783492 -2.491099 -0.903680 15 6 0 0.498767 -1.349436 0.899628 16 6 0 -3.934639 -0.764450 0.453125 17 6 0 -3.420276 -0.237456 -1.803048 18 6 0 2.669163 -0.932603 1.066608 19 6 0 -5.270055 -0.968575 0.152843 20 6 0 -4.752027 -0.433256 -2.158140 21 6 0 -3.306813 2.438545 1.412970 22 6 0 2.416284 -1.173650 2.389635 23 6 0 -5.651805 -0.795547 -1.168976 24 6 0 3.973955 -0.574160 0.479407 25 6 0 -2.993649 3.608031 -0.292529 26 6 0 5.158124 -0.666335 1.223104 27 6 0 4.034363 -0.132108 -0.848505 28 6 0 6.375393 -0.316866 0.660548 29 6 0 5.247184 0.218370 -1.422443 30 6 0 6.421058 0.127661 -0.666460 31 6 0 7.681726 0.489077 -1.256180 32 1 0 -1.519433 -1.969356 1.057730 33 1 0 -0.343569 1.144349 1.131970 34 1 0 -1.718990 0.407356 1.993656 35 1 0 -0.125214 -2.073245 -1.666065 36 1 0 -1.773566 -2.651007 -1.336582 37 1 0 -0.383514 -3.455322 -0.583067 38 1 0 -1.026597 1.241790 -1.341626 39 1 0 -2.695062 0.039507 -2.559109 40 1 0 -5.980302 -1.249153 0.920320 41 1 0 -5.093588 -0.310035 -3.178670 42 1 0 -3.674893 1.985469 2.323026 43 1 0 3.095589 -1.143315 3.228598 44 1 0 -3.115189 4.364816 -1.054105 45 1 0 5.135377 -1.024786 2.246404 46 1 0 3.117521 -0.064956 -1.422049 47 1 0 7.289583 -0.391394 1.238451 48 1 0 5.290863 0.562640 -2.449606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445129 0.000000 3 F 8.740848 4.679107 0.000000 4 O 4.531216 4.239656 6.295513 0.000000 5 N 4.975502 3.364567 6.045379 2.987512 0.000000 6 N 2.561245 5.341434 8.682227 3.077977 4.877098 7 N 5.885778 4.488922 6.301660 2.864204 1.349057 8 N 7.045050 4.506196 5.880842 4.817516 2.186425 9 N 9.345238 12.848366 15.737015 9.505884 11.254249 10 C 3.802576 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351365 2.387171 3.818180 12 C 3.569794 2.876114 6.369528 2.406341 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953233 4.138754 6.363596 2.816067 5.007971 15 C 1.744557 4.162281 7.820785 2.981265 4.309048 16 C 5.225261 1.351425 3.585384 3.725968 3.282244 17 C 6.219611 3.611942 3.610837 2.754450 3.633501 18 C 2.535012 6.261038 9.942721 4.323626 5.696868 19 C 6.536650 2.337056 2.342687 4.862691 4.317432 20 C 7.373751 4.107473 2.352159 4.144167 4.593006 21 C 5.820238 3.388093 5.775694 4.225229 1.341433 22 C 1.715279 6.012152 10.129822 5.047043 5.833049 23 C 7.480533 3.588225 1.340398 4.991880 4.852343 24 C 3.981055 7.642358 11.096885 5.128687 6.701490 25 C 7.009119 4.999228 6.173570 4.079878 2.086759 26 C 4.698480 8.732793 12.401808 6.498244 7.843894 27 C 4.972889 8.058311 11.025084 4.852184 6.793327 28 C 6.073749 10.007903 13.503530 7.428432 8.888757 29 C 6.290311 9.423216 12.245555 6.034654 7.973780 30 C 6.755957 10.316580 13.431543 7.228129 8.945356 31 C 8.189652 11.715505 14.696639 8.467236 10.207266 32 H 2.789402 2.388162 6.068945 3.304412 4.041782 33 H 3.266411 3.868708 7.410776 2.536667 2.078904 34 H 3.217475 2.282725 6.429194 3.350222 2.061178 35 H 4.400464 4.968936 6.901810 2.509197 5.191927 36 H 4.818619 3.952688 5.428867 3.121372 5.134179 37 H 3.891818 4.675995 7.063259 3.836998 5.915730 38 H 5.159582 4.537284 6.319984 0.973348 2.547324 39 H 6.418936 4.489454 4.494670 2.348242 3.909378 40 H 6.954119 2.580209 2.608369 5.832392 4.986640 41 H 8.326054 5.190393 2.590282 4.773604 5.423572 42 H 5.677797 2.970138 5.834061 4.872680 2.128586 43 H 2.451420 6.819080 11.090086 6.079136 6.630847 44 H 7.964968 5.998326 6.591665 4.683080 3.127525 45 H 4.424147 8.706186 12.639475 6.988159 8.073427 46 H 4.904787 7.434318 10.098650 3.923806 6.121320 47 H 6.774656 10.869785 14.500041 8.468444 9.801748 48 H 7.116455 9.900801 12.364541 6.202476 8.289245 6 7 8 9 10 6 N 0.000000 7 N 5.225436 0.000000 8 N 7.050268 2.253771 0.000000 9 N 7.614864 10.960904 13.052506 0.000000 10 C 3.212910 2.969902 4.411971 10.375053 0.000000 11 C 2.488290 4.469063 5.834434 10.046980 1.555570 12 C 3.591467 2.427744 3.601604 10.460652 1.547727 13 C 4.647703 3.294064 4.151067 11.797955 1.531821 14 C 2.992492 5.403144 6.895995 10.063026 2.546810 15 C 1.296341 4.946025 6.476625 8.869424 2.534462 16 C 5.514795 4.082708 4.243463 12.911778 2.561604 17 C 5.450041 3.618984 4.525399 12.160079 2.551318 18 C 1.380655 6.098939 7.853613 6.862625 4.405110 19 C 6.840179 4.972828 4.702784 14.201574 3.854647 20 C 6.787302 4.587849 4.959852 13.510337 3.842455 21 C 6.101936 2.198886 1.322851 12.519041 3.526181 22 C 2.315797 6.493480 7.948832 7.761808 4.760197 23 C 7.360926 5.157955 5.022126 14.445947 4.320771 24 C 2.460633 6.875648 8.792443 5.387740 5.527067 25 C 6.532798 1.321996 1.355529 12.113487 4.072705 26 C 3.739855 8.073574 9.903204 4.831538 6.815542 27 C 2.842067 6.699909 8.797622 4.832293 5.589374 28 C 4.878062 8.966176 10.884462 3.509093 7.921492 29 C 4.226363 7.747396 9.885692 3.508811 6.890439 30 C 5.071045 8.819362 10.875548 2.595988 7.952718 31 C 6.474992 9.978994 12.060941 1.158047 9.282909 32 H 3.328710 4.933701 5.913548 10.941318 2.140812 33 H 3.035571 2.721108 4.204850 9.490069 2.159685 34 H 3.997298 3.302533 3.914456 11.068218 2.200610 35 H 2.751938 5.337232 7.093672 9.272350 2.809934 36 H 4.032507 5.492114 6.787151 11.025428 2.769147 37 H 3.215167 6.409174 7.848745 10.085246 3.494352 38 H 3.798428 2.055018 4.152595 9.742279 1.936750 39 H 5.212523 3.575988 4.907039 11.446026 2.725052 40 H 7.583231 5.776682 5.184914 15.052251 4.715167 41 H 7.523280 5.202277 5.604311 13.909065 4.717950 42 H 6.401584 3.226319 2.155170 13.074866 3.916611 43 H 3.358696 7.324079 8.676471 7.724957 5.770658 44 H 7.265919 2.101911 2.150991 12.362629 4.910845 45 H 4.092495 8.464395 10.136137 5.635981 7.100387 46 H 2.469764 5.934767 8.094377 5.651521 4.806300 47 H 5.842819 9.923046 11.779193 3.488884 8.902555 48 H 4.861653 7.895969 10.097149 3.487789 7.224967 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840828 4.494069 17 C 3.548589 3.660850 1.395490 3.583350 4.888748 18 C 3.670975 4.425061 5.880442 4.269867 2.216360 19 C 4.441305 4.372698 2.449608 4.854232 5.829412 20 C 4.723098 4.816307 2.436797 4.643023 6.144930 21 C 4.797913 2.527942 3.431164 6.002950 5.393956 22 C 3.914108 4.506135 6.162235 4.777046 2.434727 23 C 5.056847 5.074200 2.788950 5.161953 6.512715 24 C 4.940059 5.572667 7.019697 5.312334 3.585328 25 C 5.598241 3.473855 4.010418 6.515956 6.180185 26 C 6.159291 6.718066 8.317127 6.569305 4.720262 27 C 5.225246 5.824715 7.024816 5.364663 4.127748 28 C 7.354409 7.857636 9.422491 7.643542 5.971440 29 C 6.588627 7.106438 8.299053 6.631696 5.513392 30 C 7.537523 8.025869 9.413645 7.669401 6.301427 31 C 8.921440 9.363842 10.722228 8.981405 7.721564 32 H 1.095001 2.806553 2.643472 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189736 2.642438 34 H 2.721663 1.089878 2.897594 4.203660 3.033425 35 H 2.160560 4.172269 3.510022 1.090488 2.737888 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449987 2.685905 3.766345 3.750254 39 H 3.735104 3.917188 2.133568 3.577500 4.908418 40 H 5.159418 5.044436 3.426072 5.645905 6.479878 41 H 5.604077 5.735668 3.423559 5.339433 6.999093 42 H 4.942015 2.860816 3.752139 6.229888 5.528752 43 H 4.948869 5.363845 7.158919 5.825763 3.494291 44 H 6.457710 4.456949 4.797640 7.243135 7.037785 45 H 6.334169 6.888161 8.583649 6.863389 4.839148 46 H 4.580900 5.215675 6.173649 4.623070 3.727995 47 H 8.291595 8.765659 10.410310 8.612318 6.866428 48 H 7.060376 7.543590 8.550332 6.972302 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767527 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402153 4.185287 6.869999 4.129249 4.805071 22 C 6.652198 7.247102 1.368375 8.007815 8.521451 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910927 7.745813 1.475049 9.258182 9.116978 25 C 4.534320 4.153486 7.384582 5.130858 4.785853 26 C 9.125833 9.106617 2.508051 10.487312 10.473692 27 C 8.099327 7.516242 2.484396 9.395455 8.888560 28 C 10.321827 10.101027 3.778910 11.674714 11.479461 29 C 9.422821 8.687779 3.763815 10.700592 10.047393 30 C 10.454176 9.913476 4.266662 11.770943 11.286167 31 C 11.808175 11.139182 5.704587 13.109490 12.500499 32 H 2.765965 3.846652 4.315005 3.985919 4.811558 33 H 4.123121 4.471000 3.659857 5.449165 5.722601 34 H 2.942017 4.210121 4.680897 4.229874 5.209928 35 H 4.551442 3.774429 4.071499 5.567595 4.933468 36 H 3.381180 2.958796 5.335360 4.156248 3.803237 37 H 4.574382 4.589655 4.290032 5.532066 5.540546 38 H 3.962681 2.851452 4.917948 5.012593 4.165490 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656492 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335574 4.693689 7.095124 3.997576 5.204929 43 H 7.567754 8.282182 2.213694 8.914864 9.544957 44 H 5.408568 4.672783 8.125195 5.877519 5.188412 45 H 9.249260 9.498270 2.735439 10.614102 10.840234 46 H 7.330657 6.551161 2.673434 8.581855 7.912476 47 H 11.257845 11.134428 4.655182 12.619675 12.511553 48 H 9.762014 8.771667 4.633879 10.984096 10.096356 21 22 23 24 25 21 C 0.000000 22 C 6.837812 0.000000 23 C 4.756552 8.826140 0.000000 24 C 7.934577 2.536670 9.768390 0.000000 25 C 2.091530 7.702328 5.217802 8.162972 0.000000 26 C 9.018397 3.022556 11.072187 1.401370 9.328384 27 C 8.100333 3.766767 9.714151 1.400860 7.980646 28 C 10.094728 4.404357 12.174966 2.421965 10.202554 29 C 9.281143 4.948095 10.948984 2.422034 8.982084 30 C 10.212526 5.203012 12.118534 2.791751 10.044377 31 C 11.474876 6.616759 13.395557 4.229693 11.163339 32 H 4.769749 4.230483 4.838652 5.697222 5.924842 33 H 3.245723 3.817280 6.102043 4.692561 3.888682 34 H 2.642745 4.444871 5.188088 5.972098 4.134697 35 H 6.321335 4.870030 5.694104 4.863486 6.510869 36 H 5.984515 5.798459 4.302507 6.375352 6.461749 37 H 6.875137 4.677805 5.930648 5.330806 7.535792 38 H 3.770863 5.622285 5.056986 5.623109 3.250999 39 H 4.680495 7.217179 3.372257 7.354247 4.238030 40 H 4.581415 8.524509 2.163060 9.986855 5.829523 41 H 5.641845 9.388825 2.141541 9.781188 5.300075 42 H 1.081185 6.861991 4.882245 8.273785 3.152447 43 H 7.557577 1.079923 9.796760 2.941686 8.488371 44 H 3.135873 8.551674 5.751258 8.775027 1.080506 45 H 9.162960 2.726928 11.317273 2.161999 9.694856 46 H 7.454993 4.031112 8.803346 2.146696 7.218937 47 H 10.969167 5.068154 13.169608 3.406309 11.139307 48 H 9.610336 5.890345 11.100752 3.406712 9.086282 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805511 6.152549 8.075689 7.531567 8.391764 33 H 5.792712 4.971712 6.892158 6.216027 7.073061 34 H 7.002947 6.439719 8.235334 7.760995 8.568246 35 H 6.183879 4.662457 7.124317 5.845811 6.978314 36 H 7.651094 6.349419 8.708747 7.584961 8.678820 37 H 6.461460 5.534605 7.555086 6.775347 7.690704 38 H 6.962007 5.267265 7.824804 6.357220 7.560734 39 H 8.745048 6.945558 9.631528 8.025165 9.310936 40 H 11.157773 10.230839 12.393541 11.562812 12.578045 41 H 11.162444 9.422358 12.094510 10.502148 11.793636 42 H 9.287846 8.600894 10.443794 9.836394 10.691899 43 H 2.916088 4.304254 4.246765 5.302426 5.276893 44 H 9.947153 8.448709 10.720509 9.341197 10.442402 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398691 3.329162 0.000000 34 H 9.946939 2.562136 1.782539 0.000000 35 H 8.226896 3.061650 4.269612 4.699688 0.000000 36 H 9.963391 2.502391 4.747986 4.521841 1.777479 37 H 9.003304 2.488096 4.909167 4.831489 1.774752 38 H 8.741211 4.038719 2.568015 3.507107 3.450682 39 H 10.467926 4.301064 4.513785 4.670728 3.444614 40 H 13.943085 4.520723 6.127512 4.696259 6.453726 41 H 12.943848 5.785760 6.577198 6.217356 5.484672 42 H 12.000946 4.678421 3.636456 2.534656 6.707177 43 H 6.618957 5.166569 4.632177 5.206711 5.932628 44 H 11.473254 6.864984 4.778305 5.186492 7.124820 45 H 4.587349 6.825807 5.997162 7.006944 6.639314 46 H 4.600699 5.592618 4.468174 5.939862 3.822054 47 H 2.674357 8.951055 7.786839 9.075392 8.139045 48 H 2.673183 8.067995 6.701709 8.300888 6.074185 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963818 4.801232 0.000000 39 H 3.095576 4.632690 2.389880 0.000000 40 H 4.975483 6.200918 5.988355 4.955792 0.000000 41 H 4.460492 6.230151 4.724755 2.501792 4.297665 42 H 6.205214 6.991478 4.582162 5.346221 4.212514 43 H 6.842709 5.654938 6.600613 8.272137 9.365423 44 H 7.148532 8.296896 3.768047 4.598896 6.604837 45 H 7.950841 6.661199 7.482061 9.248861 11.196748 46 H 5.533326 4.945273 4.346006 5.923676 9.468865 47 H 9.689031 8.460615 8.859059 10.691130 13.301384 48 H 7.840441 7.199066 6.449741 8.003790 11.902864 41 42 43 44 45 41 H 0.000000 42 H 6.127862 0.000000 43 H 10.431206 7.513241 0.000000 44 H 5.502915 4.168881 9.341028 0.000000 45 H 11.600604 9.310659 2.267044 10.392930 0.000000 46 H 8.400482 8.022887 4.774081 7.655386 4.295411 47 H 13.147642 11.271447 4.702729 11.667760 2.461252 48 H 10.446527 10.256083 6.322303 9.330899 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609439144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1473. 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 242. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2736 41. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000740 -0.000003170 -0.000001941 2 9 0.000000507 -0.000002394 -0.000000125 3 9 -0.000000256 0.000001248 0.000000629 4 8 -0.000000345 0.000001473 0.000000696 5 7 0.000000133 -0.000001168 0.000003019 6 7 0.000000127 -0.000000203 -0.000001502 7 7 -0.000000308 0.000000210 0.000003955 8 7 -0.000000050 -0.000001154 0.000005330 9 7 -0.000000483 0.000002736 -0.000001095 10 6 0.000000006 0.000000008 0.000000284 11 6 0.000000222 -0.000000489 -0.000001560 12 6 0.000000176 -0.000001415 0.000001510 13 6 -0.000000016 0.000000381 0.000000399 14 6 -0.000000052 0.000001043 -0.000002737 15 6 0.000000356 -0.000001028 -0.000001693 16 6 0.000000131 -0.000000937 0.000000193 17 6 -0.000000489 0.000001937 0.000000589 18 6 0.000000373 -0.000001177 -0.000001763 19 6 0.000000085 -0.000000601 0.000000202 20 6 -0.000000518 0.000002238 0.000000784 21 6 0.000000175 -0.000001964 0.000003927 22 6 0.000000673 -0.000002693 -0.000001975 23 6 -0.000000231 0.000001025 0.000000532 24 6 0.000000155 -0.000000302 -0.000001575 25 6 -0.000000381 0.000000008 0.000005230 26 6 0.000000279 -0.000001138 -0.000002007 27 6 -0.000000230 0.000001313 -0.000000988 28 6 0.000000204 -0.000000383 -0.000001792 29 6 -0.000000483 0.000002131 -0.000000994 30 6 -0.000000213 0.000001258 -0.000001287 31 6 -0.000000227 0.000002126 -0.000001291 32 1 0.000000389 -0.000001420 -0.000001942 33 1 0.000000157 -0.000001399 0.000001567 34 1 0.000000475 -0.000002605 0.000001051 35 1 -0.000000261 0.000002007 -0.000002402 36 1 -0.000000158 0.000001472 -0.000002701 37 1 0.000000114 0.000000667 -0.000004022 38 1 -0.000000423 0.000001536 0.000001866 39 1 -0.000000648 0.000002884 0.000000812 40 1 0.000000328 -0.000001598 0.000000066 41 1 -0.000000760 0.000003466 0.000001006 42 1 0.000000424 -0.000003159 0.000003486 43 1 0.000000900 -0.000003738 -0.000002040 44 1 -0.000000609 0.000001014 0.000006209 45 1 0.000000641 -0.000002393 -0.000002440 46 1 -0.000000341 0.000001967 -0.000000741 47 1 0.000000355 -0.000001005 -0.000002197 48 1 -0.000000642 0.000003385 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001708 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 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= 9.09D-12 DEPred=-2.95D-12 R=-3.09D+00 Trust test=-3.09D+00 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.87559405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09781 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94882 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 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0.00000 2.10964 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08540 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 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-0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000198 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.725814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550536 2.613069 2 9 0 -3.555514 -0.924493 1.740369 3 9 0 -6.938727 -0.986799 -1.491354 4 8 0 -0.783486 0.306957 -1.221738 5 7 0 -2.203966 2.004668 0.784565 6 7 0 1.569249 -1.036881 0.238650 7 7 0 -1.994832 2.742638 -0.325218 8 7 0 -3.829940 3.466268 0.764837 9 7 0 8.696953 0.780125 -1.731249 10 6 0 -1.506687 -0.179430 -0.116628 11 6 0 -0.867542 -1.537774 0.291038 12 6 0 -1.387884 0.834105 1.047027 13 6 0 -2.976269 -0.397496 -0.489796 14 6 0 -0.783487 -2.491090 -0.903677 15 6 0 0.498769 -1.349419 0.899629 16 6 0 -3.934639 -0.764448 0.453125 17 6 0 -3.420276 -0.237474 -1.803053 18 6 0 2.669166 -0.932593 1.066608 19 6 0 -5.270054 -0.968583 0.152843 20 6 0 -4.752026 -0.433285 -2.158145 21 6 0 -3.306810 2.438564 1.412986 22 6 0 2.416286 -1.173629 2.389637 23 6 0 -5.651803 -0.795571 -1.168979 24 6 0 3.973960 -0.574158 0.479408 25 6 0 -2.993681 3.608031 -0.292533 26 6 0 5.158134 -0.666388 1.223091 27 6 0 4.034366 -0.132059 -0.848489 28 6 0 6.375406 -0.316927 0.660536 29 6 0 5.247190 0.218411 -1.422425 30 6 0 6.421069 0.127647 -0.666456 31 6 0 7.681740 0.489054 -1.256176 32 1 0 -1.519429 -1.969343 1.057732 33 1 0 -0.343578 1.144370 1.131960 34 1 0 -1.718992 0.407369 1.993651 35 1 0 -0.125211 -2.073236 -1.666063 36 1 0 -1.773561 -2.651003 -1.336577 37 1 0 -0.383506 -3.455311 -0.583061 38 1 0 -1.026612 1.241795 -1.341638 39 1 0 -2.695062 0.039485 -2.559115 40 1 0 -5.980300 -1.249158 0.920321 41 1 0 -5.093585 -0.310078 -3.178677 42 1 0 -3.674872 1.985500 2.323054 43 1 0 3.095591 -1.143288 3.228600 44 1 0 -3.115236 4.364807 -1.054115 45 1 0 5.135387 -1.024880 2.246376 46 1 0 3.117520 -0.064866 -1.422022 47 1 0 7.289600 -0.391499 1.238427 48 1 0 5.290867 0.562718 -2.449577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445130 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531218 4.239656 6.295513 0.000000 5 N 4.975503 3.364555 6.045382 2.987514 0.000000 6 N 2.561245 5.341440 8.682227 3.077986 4.877110 7 N 5.885785 4.488900 6.301640 2.864201 1.349057 8 N 7.045045 4.506190 5.880881 4.817531 2.186425 9 N 9.345236 12.848377 15.737028 9.505904 11.254282 10 C 3.802576 2.863782 5.661164 1.407431 2.463459 11 C 2.834448 3.114782 6.351360 2.387172 3.818180 12 C 3.569795 2.876110 6.369531 2.406341 1.450895 13 C 4.990128 2.363660 4.129343 2.416669 2.826807 14 C 3.953233 4.138761 6.363587 2.816067 5.007971 15 C 1.744557 4.162285 7.820782 2.981268 4.309051 16 C 5.225259 1.351425 3.585384 3.725969 3.282238 17 C 6.219608 3.611942 3.610836 2.754450 3.633508 18 C 2.535012 6.261043 9.942721 4.323635 5.696882 19 C 6.536647 2.337056 2.342687 4.862691 4.317429 20 C 7.373747 4.107473 2.352159 4.144167 4.593013 21 C 5.820230 3.388095 5.775736 4.225243 1.341433 22 C 1.715280 6.012155 10.129820 5.047049 5.833057 23 C 7.480529 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642365 11.096888 5.128699 6.701510 25 C 7.009122 4.999212 6.173574 4.079886 2.086759 26 C 4.698479 8.732803 12.401810 6.498264 7.843938 27 C 4.972888 8.058314 11.025091 4.852190 6.793325 28 C 6.073748 10.007914 13.503536 7.428453 8.888802 29 C 6.290310 9.423221 12.245564 6.034664 7.973785 30 C 6.755955 10.316589 13.431552 7.228146 8.945384 31 C 8.189651 11.715515 14.696650 8.467255 10.207297 32 H 2.789400 2.388168 6.068939 3.304412 4.041779 33 H 3.266417 3.868706 7.410779 2.536666 2.078904 34 H 3.217472 2.282722 6.429199 3.350221 2.061178 35 H 4.400465 4.968941 6.901802 2.509197 5.191927 36 H 4.818619 3.952694 5.428855 3.121372 5.134176 37 H 3.891819 4.676003 7.063248 3.836998 5.915729 38 H 5.159587 4.537280 6.319980 0.973348 2.547327 39 H 6.418932 4.489454 4.494671 2.348242 3.909388 40 H 6.954116 2.580208 2.608370 5.832392 4.986634 41 H 8.326048 5.190394 2.590282 4.773604 5.423582 42 H 5.677784 2.970156 5.834125 4.872696 2.128586 43 H 2.451422 6.819083 11.090085 6.079141 6.630855 44 H 7.964973 5.998306 6.591657 4.683087 3.127525 45 H 4.424146 8.706198 12.639474 6.988180 8.073485 46 H 4.904786 7.434317 10.098657 3.923802 6.121293 47 H 6.774655 10.869798 14.500047 8.468469 9.801806 48 H 7.116453 9.900803 12.364553 6.202481 8.289236 6 7 8 9 10 6 N 0.000000 7 N 5.225455 0.000000 8 N 7.050281 2.253771 0.000000 9 N 7.614865 10.960959 13.052542 0.000000 10 C 3.212915 2.969895 4.411983 10.375066 0.000000 11 C 2.488290 4.469058 5.834443 10.046983 1.555569 12 C 3.591475 2.427744 3.601604 10.460672 1.547726 13 C 4.647706 3.294046 4.151087 11.797970 1.531822 14 C 2.992490 5.403136 6.896008 10.063024 2.546810 15 C 1.296341 4.946031 6.476630 8.869425 2.534463 16 C 5.514799 4.082686 4.243475 12.911789 2.561605 17 C 5.450042 3.618971 4.525437 12.160094 2.551318 18 C 1.380655 6.098965 7.853624 6.862625 4.405116 19 C 6.840182 4.972804 4.702804 14.201586 3.854648 20 C 6.787302 4.587834 4.959897 13.510352 3.842455 21 C 6.101945 2.198886 1.322852 12.519063 3.526195 22 C 2.315797 6.493500 7.948834 7.761805 4.760200 23 C 7.360926 5.157935 5.022161 14.445960 4.320771 24 C 2.460633 6.875684 8.792461 5.387740 5.527075 25 C 6.532817 1.321996 1.355529 12.113541 4.072708 26 C 3.739851 8.073638 9.903247 4.831538 6.815556 27 C 2.842073 6.699919 8.797619 4.832293 5.589377 28 C 4.878060 8.966243 10.884508 3.509093 7.921507 29 C 4.226367 7.747416 9.885696 3.508811 6.890445 30 C 5.071046 8.819410 10.875577 2.595989 7.952730 31 C 6.474993 9.979046 12.060973 1.158047 9.282922 32 H 3.328710 4.933693 5.913553 10.941318 2.140811 33 H 3.035583 2.721116 4.204844 9.490091 2.159685 34 H 3.997301 3.302533 3.914453 11.068231 2.200610 35 H 2.751937 5.337226 7.093687 9.272350 2.809934 36 H 4.032506 5.492100 6.787167 11.025428 2.769147 37 H 3.215161 6.409167 7.848757 10.085236 3.494352 38 H 3.798443 2.055015 4.152609 9.742312 1.936750 39 H 5.212523 3.575982 4.907081 11.446043 2.725051 40 H 7.583233 5.776657 5.184927 15.052261 4.715167 41 H 7.523279 5.202266 5.604363 13.909081 4.717951 42 H 6.401588 3.226320 2.155170 13.074874 3.916630 43 H 3.358696 7.324100 8.676468 7.724951 5.770661 44 H 7.265940 2.101911 2.150991 12.362696 4.910845 45 H 4.092487 8.464473 10.136195 5.635982 7.100402 46 H 2.469775 5.934745 8.094348 5.651521 4.806295 47 H 5.842815 9.923128 11.779254 3.488885 8.902573 48 H 4.861659 7.895971 10.097138 3.487790 7.224969 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521242 2.530144 0.000000 14 C 1.530758 3.902238 3.059858 0.000000 15 C 1.507537 2.889457 3.861677 2.489880 0.000000 16 C 3.167237 3.064972 1.393639 3.840829 4.494070 17 C 3.548584 3.660854 1.395490 3.583340 4.888745 18 C 3.670975 4.425071 5.880446 4.269865 2.216359 19 C 4.441304 4.372698 2.449607 4.854230 5.829412 20 C 4.723093 4.816311 2.436797 4.643011 6.144927 21 C 4.797922 2.527942 3.431191 6.002964 5.393958 22 C 3.914108 4.506141 6.162237 4.777045 2.434727 23 C 5.056844 5.074203 2.788949 5.161945 6.512712 24 C 4.940059 5.572680 7.019704 5.312331 3.585327 25 C 5.598243 3.473856 4.010419 6.515960 6.180192 26 C 6.159286 6.718096 8.317138 6.569287 4.720258 27 C 5.225252 5.824710 7.024821 5.364679 4.127751 28 C 7.354406 7.857666 9.422503 7.643526 5.971438 29 C 6.588633 7.106439 8.299061 6.631709 5.513395 30 C 7.537524 8.025886 9.413657 7.669399 6.301427 31 C 8.921443 9.363861 10.722241 8.981402 7.721565 32 H 1.095001 2.806553 2.643469 2.158924 2.117174 33 H 2.859298 1.092727 3.455214 4.189738 2.642444 34 H 2.721662 1.089878 2.897596 4.203659 3.033423 35 H 2.160560 4.172269 3.510020 1.090488 2.737889 36 H 2.170087 4.239845 2.691067 1.092347 3.443577 37 H 2.162242 4.697345 4.010156 1.092017 2.722418 38 H 3.227528 2.449989 2.685901 3.766344 3.750260 39 H 3.735096 3.917192 2.133567 3.577486 4.908413 40 H 5.159418 5.044435 3.426072 5.645904 6.479878 41 H 5.604070 5.735673 3.423559 5.339419 6.999088 42 H 4.942028 2.860816 3.752178 6.229908 5.528752 43 H 4.948869 5.363850 7.158921 5.825763 3.494292 44 H 6.457711 4.456950 4.797634 7.243136 7.037793 45 H 6.334159 6.888202 8.583659 6.863357 4.839140 46 H 4.580912 5.215651 6.173650 4.623105 3.728002 47 H 8.291590 8.765698 10.410324 8.612295 6.866424 48 H 7.060386 7.543580 8.550338 6.972326 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634371 6.767529 0.000000 19 C 1.383897 2.789575 7.991712 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402174 4.185326 6.870004 4.129278 4.805116 22 C 6.652200 7.247102 1.368375 8.007815 8.521450 23 C 2.362380 2.386050 8.617143 1.386679 1.385388 24 C 7.910932 7.745819 1.475049 9.258186 9.116982 25 C 4.534311 4.153500 7.384603 5.130851 4.785866 26 C 9.125842 9.106625 2.508050 10.487318 10.473698 27 C 8.099331 7.516249 2.484396 9.395460 8.888567 28 C 10.321837 10.101038 3.778909 11.674722 11.479470 29 C 9.422828 8.687789 3.763815 10.700600 10.047403 30 C 10.454185 9.913488 4.266661 11.770952 11.286178 31 C 11.808186 11.139196 5.704587 13.109501 12.500512 32 H 2.765965 3.846646 4.315003 3.985917 4.811551 33 H 4.123121 4.471003 3.659873 5.449165 5.722604 34 H 2.942018 4.210125 4.680901 4.229877 5.209933 35 H 4.551443 3.774420 4.071498 5.567592 4.933457 36 H 3.381181 2.958783 5.335358 4.156245 3.803222 37 H 4.574382 4.589644 4.290026 5.532063 5.540532 38 H 3.962676 2.851449 4.917965 5.012588 4.165487 39 H 3.355063 1.083638 6.547193 3.873177 2.148346 40 H 2.153589 3.872209 8.656493 1.082680 3.413395 41 H 3.839218 2.167389 8.869626 3.400558 1.083203 42 H 3.335615 4.693739 7.095120 3.997628 5.204990 43 H 7.567755 8.282182 2.213693 8.914864 9.544957 44 H 5.408553 4.672788 8.125221 5.877502 5.188415 45 H 9.249268 9.498276 2.735437 10.614106 10.840236 46 H 7.330658 6.551165 2.673434 8.581859 7.912482 47 H 11.257857 11.134441 4.655182 12.619684 12.511562 48 H 9.762019 8.771677 4.633879 10.984103 10.096368 21 22 23 24 25 21 C 0.000000 22 C 6.837807 0.000000 23 C 4.756592 8.826139 0.000000 24 C 7.934587 2.536669 9.768394 0.000000 25 C 2.091530 7.702340 5.217804 8.163003 0.000000 26 C 9.018428 3.022557 11.072191 1.401369 9.328443 27 C 8.100323 3.766763 9.714157 1.400860 7.980652 28 C 10.094761 4.404357 12.174973 2.421965 10.202618 29 C 9.281139 4.948091 10.948993 2.422034 8.982101 30 C 10.212543 5.203010 12.118543 2.791751 10.044422 31 C 11.474896 6.616757 13.395568 4.229693 11.163389 32 H 4.769757 4.230482 4.838646 5.697221 5.924841 33 H 3.245714 3.817292 6.102045 4.692579 3.888683 34 H 2.642743 4.444872 5.188092 5.972105 4.134695 35 H 6.321349 4.870031 5.694097 4.863485 6.510875 36 H 5.984533 5.798458 4.302497 6.375350 6.461751 37 H 6.875149 4.677803 5.930638 5.330797 7.535796 38 H 3.770876 5.622297 5.056981 5.623132 3.251008 39 H 4.680534 7.217178 3.372257 7.354253 4.238052 40 H 4.581437 8.524509 2.163060 9.986858 5.829511 41 H 5.641894 9.388823 2.141541 9.781192 5.300094 42 H 1.081185 6.861977 4.882306 8.273784 3.152447 43 H 7.557569 1.079923 9.796760 2.941683 8.488382 44 H 3.135873 8.551692 5.751249 8.775066 1.080506 45 H 9.163005 2.726932 11.317274 2.161999 9.694930 46 H 7.454961 4.031107 8.803351 2.146696 7.218913 47 H 10.969212 5.068155 13.169616 3.406309 11.139387 48 H 9.610319 5.890340 11.100762 3.406711 9.086282 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805503 6.152555 8.075683 7.531572 8.391764 33 H 5.792752 4.971704 6.892196 6.216025 7.073081 34 H 7.002969 6.439711 8.235355 7.760991 8.568256 35 H 6.183863 4.662475 7.124303 5.845827 6.978315 36 H 7.651077 6.349435 8.708733 7.584975 8.678820 37 H 6.461428 5.534623 7.555056 6.775360 7.690695 38 H 6.962045 5.267274 7.824844 6.357235 7.560764 39 H 8.745056 6.945565 9.631540 8.025176 9.310949 40 H 11.157778 10.230843 12.393547 11.562818 12.578053 41 H 11.162448 9.422365 12.094518 10.502160 11.793647 42 H 9.287863 8.600877 10.443812 9.836381 10.691904 43 H 2.916091 4.304246 4.246765 5.302418 5.276888 44 H 9.947222 8.448722 10.720585 9.341222 10.442458 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398712 3.329165 0.000000 34 H 9.946950 2.562134 1.782539 0.000000 35 H 8.226896 3.061649 4.269614 4.699686 0.000000 36 H 9.963390 2.502390 4.747987 4.521840 1.777480 37 H 9.003294 2.488096 4.909171 4.831487 1.774751 38 H 8.741243 4.038719 2.568018 3.507108 3.450681 39 H 10.467941 4.301056 4.513788 4.670731 3.444599 40 H 13.943094 4.520721 6.127512 4.696261 6.453725 41 H 12.943862 5.785751 6.577202 6.217362 5.484658 42 H 12.000953 4.678435 3.636443 2.534653 6.707196 43 H 6.618952 5.166569 4.632187 5.206711 5.932629 44 H 11.473317 6.864980 4.778309 5.186491 7.124825 45 H 4.587350 6.825794 5.997218 7.006977 6.639286 46 H 4.600700 5.592630 4.468141 5.939839 3.822095 47 H 2.674358 8.951046 7.786888 9.075422 8.139024 48 H 2.673183 8.068004 6.701694 8.300876 6.074212 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801232 0.000000 39 H 3.095560 4.632675 2.389879 0.000000 40 H 4.975482 6.200917 5.988350 4.955792 0.000000 41 H 4.460474 6.230134 4.724753 2.501793 4.297665 42 H 6.205243 6.991496 4.582176 5.346267 4.212561 43 H 6.842710 5.654938 6.600625 8.272137 9.365423 44 H 7.148529 8.296897 3.768053 4.598911 6.604816 45 H 7.950810 6.661147 7.482105 9.248867 11.196751 46 H 5.533360 4.945317 4.345994 5.923680 9.468868 47 H 9.689008 8.460574 8.859106 10.691143 13.301392 48 H 7.840467 7.199094 6.449746 8.003801 11.902871 41 42 43 44 45 41 H 0.000000 42 H 6.127925 0.000000 43 H 10.431205 7.513221 0.000000 44 H 5.502924 4.168880 9.341045 0.000000 45 H 11.600604 9.310689 2.267058 10.393015 0.000000 46 H 8.400489 8.022854 4.774071 7.655365 4.295411 47 H 13.147650 11.271476 4.702732 11.667854 2.461253 48 H 10.446541 10.256061 6.322293 9.330904 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617383 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6596839931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= -0.000001 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2278 86. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000925 -0.000002854 -0.000001750 2 9 0.000000561 -0.000002450 -0.000000136 3 9 -0.000000217 0.000001330 0.000000661 4 8 -0.000000243 0.000001362 0.000000824 5 7 0.000000413 -0.000001149 0.000003336 6 7 0.000000047 0.000000036 -0.000001759 7 7 -0.000000189 0.000000747 0.000004428 8 7 0.000000355 -0.000000787 0.000005774 9 7 -0.000000421 0.000002830 -0.000001144 10 6 -0.000000286 0.000000103 0.000000057 11 6 0.000000195 -0.000000538 -0.000001587 12 6 0.000000098 -0.000001585 0.000001481 13 6 0.000000046 0.000000335 0.000000605 14 6 -0.000000013 0.000001143 -0.000002689 15 6 0.000000280 -0.000001446 -0.000001798 16 6 0.000000042 -0.000000773 -0.000000110 17 6 -0.000000417 0.000001878 0.000000678 18 6 0.000000440 -0.000001044 -0.000001587 19 6 0.000000292 -0.000000633 0.000000443 20 6 -0.000000416 0.000002323 0.000000782 21 6 -0.000000519 -0.000002352 0.000003542 22 6 0.000000564 -0.000003043 -0.000002043 23 6 -0.000000446 0.000000875 0.000000462 24 6 0.000000070 -0.000000222 -0.000001627 25 6 -0.000000729 -0.000000408 0.000004466 26 6 0.000000282 -0.000001209 -0.000001907 27 6 -0.000000155 0.000001244 -0.000000941 28 6 0.000000399 -0.000000264 -0.000001962 29 6 -0.000000368 0.000002163 -0.000001087 30 6 -0.000000286 0.000001260 -0.000001219 31 6 -0.000000401 0.000001975 -0.000001150 32 1 0.000000388 -0.000001387 -0.000001932 33 1 0.000000263 -0.000001511 0.000001524 34 1 0.000000540 -0.000002526 0.000001053 35 1 -0.000000259 0.000001979 -0.000002421 36 1 -0.000000098 0.000001469 -0.000002672 37 1 0.000000131 0.000000648 -0.000003993 38 1 -0.000000436 0.000001496 0.000001848 39 1 -0.000000694 0.000002910 0.000000789 40 1 0.000000260 -0.000001587 0.000000009 41 1 -0.000000774 0.000003485 0.000000984 42 1 0.000000556 -0.000003141 0.000003466 43 1 0.000000812 -0.000003766 -0.000002034 44 1 -0.000000535 0.000001084 0.000006256 45 1 0.000000651 -0.000002327 -0.000002474 46 1 -0.000000388 0.000001936 -0.000000755 47 1 0.000000308 -0.000000957 -0.000002217 48 1 -0.000000631 0.000003348 -0.000000475 ------------------------------------------------------------------- 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 0.000000446 RMS 0.000000084 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= -1.23D-11 DEPred=-1.73D-11 R= 7.11D-01 Trust test= 7.11D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.41330553D-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: 0.32341 0.67659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 -0.00000 0.00000 -0.00000 -0.00000 2.63072 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 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.529387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550542 2.613068 2 9 0 -3.555513 -0.924498 1.740367 3 9 0 -6.938726 -0.986781 -1.491355 4 8 0 -0.783482 0.306959 -1.221733 5 7 0 -2.203960 2.004666 0.784575 6 7 0 1.569248 -1.036885 0.238649 7 7 0 -1.994817 2.742643 -0.325202 8 7 0 -3.829946 3.466252 0.764834 9 7 0 8.696948 0.780131 -1.731253 10 6 0 -1.506685 -0.179431 -0.116625 11 6 0 -0.867543 -1.537778 0.291036 12 6 0 -1.387880 0.834100 1.047033 13 6 0 -2.976267 -0.397492 -0.489795 14 6 0 -0.783488 -2.491090 -0.903681 15 6 0 0.498768 -1.349426 0.899628 16 6 0 -3.934638 -0.764447 0.453124 17 6 0 -3.420274 -0.237462 -1.803051 18 6 0 2.669165 -0.932597 1.066608 19 6 0 -5.270053 -0.968578 0.152841 20 6 0 -4.752024 -0.433269 -2.158144 21 6 0 -3.306817 2.438548 1.412982 22 6 0 2.416285 -1.173637 2.389635 23 6 0 -5.651802 -0.795559 -1.168980 24 6 0 3.973959 -0.574159 0.479407 25 6 0 -2.993676 3.608026 -0.292527 26 6 0 5.158129 -0.666354 1.223100 27 6 0 4.034368 -0.132093 -0.848500 28 6 0 6.375400 -0.316892 0.660544 29 6 0 5.247190 0.218378 -1.422438 30 6 0 6.421065 0.127649 -0.666459 31 6 0 7.681736 0.489058 -1.256180 32 1 0 -1.519430 -1.969348 1.057728 33 1 0 -0.343573 1.144362 1.131965 34 1 0 -1.718987 0.407363 1.993657 35 1 0 -0.125213 -2.073234 -1.666067 36 1 0 -1.773562 -2.651002 -1.336581 37 1 0 -0.383507 -3.455312 -0.583068 38 1 0 -1.026606 1.241797 -1.341630 39 1 0 -2.695060 0.039499 -2.559112 40 1 0 -5.980301 -1.249155 0.920318 41 1 0 -5.093584 -0.310055 -3.178675 42 1 0 -3.674886 1.985476 2.323044 43 1 0 3.095589 -1.143299 3.228599 44 1 0 -3.115227 4.364806 -1.054105 45 1 0 5.135381 -1.024819 2.246395 46 1 0 3.117524 -0.064927 -1.422041 47 1 0 7.289591 -0.391437 1.238443 48 1 0 5.290870 0.562660 -2.449598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445128 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531214 4.239655 6.295514 0.000000 5 N 4.975497 3.364556 6.045381 2.987514 0.000000 6 N 2.561245 5.341438 8.682226 3.077982 4.877106 7 N 5.885778 4.488905 6.301648 2.864203 1.349057 8 N 7.045043 4.506181 5.880852 4.817522 2.186425 9 N 9.345237 12.848373 15.737021 9.505896 11.254273 10 C 3.802574 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114780 6.351361 2.387172 3.818180 12 C 3.569790 2.876110 6.369531 2.406340 1.450895 13 C 4.990127 2.363659 4.129343 2.416669 2.826807 14 C 3.953235 4.138759 6.363589 2.816067 5.007971 15 C 1.744558 4.162283 7.820782 2.981266 4.309049 16 C 5.225259 1.351425 3.585384 3.725968 3.282239 17 C 6.219608 3.611942 3.610837 2.754450 3.633506 18 C 2.535012 6.261040 9.942720 4.323630 5.696876 19 C 6.536647 2.337056 2.342687 4.862691 4.317429 20 C 7.373747 4.107473 2.352159 4.144168 4.593011 21 C 5.820229 3.388083 5.775710 4.225235 1.341433 22 C 1.715279 6.012153 10.129819 5.047044 5.833051 23 C 7.480529 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642362 11.096885 5.128693 6.701503 25 C 7.009116 4.999209 6.173562 4.079880 2.086759 26 C 4.698480 8.732797 12.401808 6.498253 7.843915 27 C 4.972888 8.058314 11.025087 4.852190 6.793335 28 C 6.073749 10.007908 13.503532 7.428442 8.888781 29 C 6.290311 9.423220 12.245559 6.034662 7.973792 30 C 6.755956 10.316586 13.431547 7.228139 8.945376 31 C 8.189652 11.715511 14.696644 8.467247 10.207288 32 H 2.789402 2.388166 6.068940 3.304411 4.041779 33 H 3.266412 3.868707 7.410778 2.536663 2.078904 34 H 3.217466 2.282726 6.429202 3.350221 2.061178 35 H 4.400467 4.968938 6.901802 2.509197 5.191927 36 H 4.818620 3.952692 5.428858 3.121374 5.134178 37 H 3.891821 4.676001 7.063252 3.836998 5.915729 38 H 5.159583 4.537280 6.319980 0.973348 2.547328 39 H 6.418932 4.489454 4.494670 2.348244 3.909387 40 H 6.954117 2.580209 2.608369 5.832392 4.986635 41 H 8.326049 5.190393 2.590282 4.773605 5.423579 42 H 5.677784 2.970136 5.834090 4.872687 2.128586 43 H 2.451420 6.819080 11.090083 6.079136 6.630849 44 H 7.964967 5.998306 6.591649 4.683082 3.127525 45 H 4.424147 8.706190 12.639473 6.988167 8.073451 46 H 4.904786 7.434320 10.098653 3.923809 6.121320 47 H 6.774656 10.869791 14.500043 8.468455 9.801776 48 H 7.116454 9.900805 12.364547 6.202483 8.289254 6 7 8 9 10 6 N 0.000000 7 N 5.225449 0.000000 8 N 7.050277 2.253771 0.000000 9 N 7.614865 10.960943 13.052538 0.000000 10 C 3.212913 2.969898 4.411974 10.375061 0.000000 11 C 2.488290 4.469060 5.834435 10.046981 1.555570 12 C 3.591472 2.427744 3.601604 10.460665 1.547727 13 C 4.647704 3.294053 4.151070 11.797963 1.531821 14 C 2.992490 5.403140 6.895997 10.063023 2.546810 15 C 1.296341 4.946029 6.476626 8.869424 2.534463 16 C 5.514797 4.082692 4.243458 12.911785 2.561604 17 C 5.450041 3.618977 4.525413 12.160087 2.551318 18 C 1.380655 6.098955 7.853622 6.862625 4.405113 19 C 6.840180 4.972812 4.702782 14.201581 3.854647 20 C 6.787300 4.587841 4.959868 13.510345 3.842455 21 C 6.101942 2.198886 1.322852 12.519062 3.526185 22 C 2.315797 6.493490 7.948833 7.761807 4.760198 23 C 7.360925 5.157943 5.022134 14.445954 4.320771 24 C 2.460633 6.875672 8.792458 5.387740 5.527072 25 C 6.532811 1.321996 1.355529 12.113530 4.072703 26 C 3.739853 8.073607 9.903228 4.831538 6.815548 27 C 2.842069 6.699927 8.797634 4.832293 5.589378 28 C 4.878062 8.966213 10.884490 3.509093 7.921499 29 C 4.226364 7.747420 9.885709 3.508812 6.890445 30 C 5.071045 8.819395 10.875574 2.595989 7.952726 31 C 6.474993 9.979031 12.060970 1.158047 9.282917 32 H 3.328710 4.933695 5.913545 10.941317 2.140811 33 H 3.035578 2.721111 4.204849 9.490084 2.159684 34 H 3.997298 3.302533 3.914455 11.068224 2.200611 35 H 2.751938 5.337229 7.093675 9.272349 2.809934 36 H 4.032506 5.492108 6.787153 11.025426 2.769148 37 H 3.215161 6.409170 7.848747 10.085235 3.494352 38 H 3.798438 2.055018 4.152602 9.742301 1.936750 39 H 5.212523 3.575988 4.907059 11.446035 2.725052 40 H 7.583232 5.776665 5.184908 15.052257 4.715167 41 H 7.523278 5.202272 5.604333 13.909072 4.717950 42 H 6.401585 3.226319 2.155171 13.074878 3.916618 43 H 3.358696 7.324089 8.676470 7.724955 5.770658 44 H 7.265933 2.101911 2.150991 12.362681 4.910841 45 H 4.092492 8.464431 10.136164 5.635981 7.100393 46 H 2.469768 5.934774 8.094380 5.651522 4.806301 47 H 5.842818 9.923088 11.779226 3.488884 8.902563 48 H 4.861655 7.895988 10.097163 3.487790 7.224971 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059858 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393638 3.840829 4.494070 17 C 3.548585 3.660854 1.395490 3.583343 4.888745 18 C 3.670975 4.425066 5.880444 4.269866 2.216360 19 C 4.441304 4.372699 2.449608 4.854230 5.829411 20 C 4.723094 4.816311 2.436797 4.643014 6.144927 21 C 4.797914 2.527942 3.431172 6.002953 5.393955 22 C 3.914108 4.506135 6.162234 4.777046 2.434727 23 C 5.056844 5.074203 2.788950 5.161947 6.512713 24 C 4.940059 5.572675 7.019701 5.312331 3.585327 25 C 5.598239 3.473855 4.010410 6.515954 6.180188 26 C 6.159289 6.718079 8.317132 6.569297 4.720261 27 C 5.225248 5.824718 7.024820 5.364666 4.127749 28 C 7.354408 7.857650 9.422497 7.643534 5.971439 29 C 6.588629 7.106444 8.299058 6.631697 5.513393 30 C 7.537523 8.025880 9.413651 7.669398 6.301427 31 C 8.921441 9.363855 10.722236 8.981401 7.721564 32 H 1.095001 2.806552 2.643470 2.158924 2.117174 33 H 2.859297 1.092727 3.455213 4.189737 2.642442 34 H 2.721662 1.089878 2.897599 4.203660 3.033421 35 H 2.160560 4.172269 3.510019 1.090488 2.737890 36 H 2.170087 4.239846 2.691069 1.092347 3.443576 37 H 2.162241 4.697344 4.010158 1.092017 2.722417 38 H 3.227527 2.449989 2.685902 3.766345 3.750258 39 H 3.735099 3.917192 2.133568 3.577491 4.908414 40 H 5.159418 5.044436 3.426072 5.645905 6.479878 41 H 5.604072 5.735673 3.423559 5.339423 6.999089 42 H 4.942018 2.860816 3.752155 6.229894 5.528749 43 H 4.948869 5.363844 7.158918 5.825763 3.494291 44 H 6.457707 4.456949 4.797628 7.243131 7.037789 45 H 6.334165 6.888176 8.583653 6.863377 4.839145 46 H 4.580904 5.215672 6.173651 4.623080 3.727997 47 H 8.291593 8.765676 10.410316 8.612308 6.866427 48 H 7.060379 7.543593 8.550337 6.972308 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634369 6.767527 0.000000 19 C 1.383897 2.789575 7.991711 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402155 4.185304 6.870003 4.129256 4.805090 22 C 6.652198 7.247100 1.368375 8.007814 8.521449 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910930 7.745816 1.475049 9.258184 9.116979 25 C 4.534305 4.153486 7.384596 5.130843 4.785852 26 C 9.125837 9.106620 2.508050 10.487315 10.473694 27 C 8.099330 7.516246 2.484396 9.395458 8.888563 28 C 10.321832 10.101032 3.778910 11.674718 11.479465 29 C 9.422826 8.687784 3.763815 10.700597 10.047397 30 C 10.454181 9.913481 4.266661 11.770948 11.286172 31 C 11.808182 11.139189 5.704587 13.109496 12.500505 32 H 2.765965 3.846647 4.315004 3.985917 4.811552 33 H 4.123121 4.471001 3.659866 5.449166 5.722602 34 H 2.942022 4.210127 4.680896 4.229880 5.209935 35 H 4.551441 3.774420 4.071500 5.567591 4.933458 36 H 3.381181 2.958788 5.335359 4.156245 3.803227 37 H 4.574383 4.589648 4.290027 5.532065 5.540537 38 H 3.962677 2.851450 4.917958 5.012589 4.165487 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153589 3.872209 8.656493 1.082680 3.413394 41 H 3.839217 2.167389 8.869625 3.400558 1.083203 42 H 3.335588 4.693713 7.095122 3.997596 5.204959 43 H 7.567753 8.282181 2.213694 8.914863 9.544955 44 H 5.408550 4.672778 8.125213 5.877498 5.188404 45 H 9.249263 9.498272 2.735438 10.614103 10.840234 46 H 7.330659 6.551164 2.673434 8.581858 7.912479 47 H 11.257850 11.134433 4.655182 12.619679 12.511557 48 H 9.762019 8.771673 4.633879 10.984101 10.096363 21 22 23 24 25 21 C 0.000000 22 C 6.837808 0.000000 23 C 4.756567 8.826138 0.000000 24 C 7.934586 2.536669 9.768392 0.000000 25 C 2.091530 7.702335 5.217793 8.162995 0.000000 26 C 9.018413 3.022556 11.072188 1.401369 9.328417 27 C 8.100339 3.766766 9.714154 1.400860 7.980664 28 C 10.094748 4.404357 12.174969 2.421965 10.202593 29 C 9.281153 4.948094 10.948989 2.422034 8.982109 30 C 10.212543 5.203011 12.118539 2.791751 10.044412 31 C 11.474896 6.616759 13.395563 4.229693 11.163378 32 H 4.769748 4.230483 4.838647 5.697221 5.924836 33 H 3.245720 3.817286 6.102044 4.692572 3.888683 34 H 2.642745 4.444865 5.188095 5.972099 4.134696 35 H 6.321339 4.870032 5.694097 4.863486 6.510868 36 H 5.984520 5.798458 4.302500 6.375350 6.461745 37 H 6.875139 4.677803 5.930642 5.330798 7.535790 38 H 3.770870 5.622291 5.056982 5.623124 3.251003 39 H 4.680515 7.217177 3.372257 7.354250 4.238038 40 H 4.581417 8.524509 2.163060 9.986857 5.829505 41 H 5.641868 9.388822 2.141541 9.781188 5.300078 42 H 1.081185 6.861981 4.882272 8.273787 3.152447 43 H 7.557572 1.079923 9.796758 2.941685 8.488378 44 H 3.135873 8.551685 5.751242 8.775055 1.080506 45 H 9.162979 2.726930 11.317273 2.161999 9.694892 46 H 7.454991 4.031110 8.803349 2.146696 7.218944 47 H 10.969190 5.068155 13.169611 3.406309 11.139351 48 H 9.610343 5.890343 11.100757 3.406712 9.086303 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805508 6.152551 8.075686 7.531568 8.391763 33 H 5.792730 4.971714 6.892177 6.216032 7.073074 34 H 7.002952 6.439717 8.235340 7.760995 8.568250 35 H 6.183874 4.662462 7.124312 5.845815 6.978313 36 H 7.651087 6.349423 8.708741 7.584964 8.678818 37 H 6.461444 5.534605 7.555070 6.775344 7.690694 38 H 6.962027 5.267276 7.824826 6.357235 7.560753 39 H 8.745052 6.945562 9.631534 8.025171 9.310942 40 H 11.157775 10.230842 12.393544 11.562816 12.578050 41 H 11.162445 9.422361 12.094512 10.502153 11.793640 42 H 9.287853 8.600894 10.443804 9.836397 10.691907 43 H 2.916089 4.304251 4.246766 5.302424 5.276892 44 H 9.947193 8.448732 10.720555 9.341228 10.442444 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800989 0.000000 33 H 8.398705 3.329165 0.000000 34 H 9.946944 2.562135 1.782539 0.000000 35 H 8.226895 3.061650 4.269612 4.699687 0.000000 36 H 9.963388 2.502390 4.747987 4.521842 1.777480 37 H 9.003293 2.488097 4.909169 4.831488 1.774751 38 H 8.741232 4.038719 2.568014 3.507109 3.450681 39 H 10.467934 4.301059 4.513786 4.670734 3.444602 40 H 13.943091 4.520722 6.127513 4.696265 6.453724 41 H 12.943854 5.785753 6.577199 6.217364 5.484659 42 H 12.000957 4.678423 3.636452 2.534655 6.707183 43 H 6.618956 5.166569 4.632181 5.206704 5.932630 44 H 11.473302 6.864977 4.778308 5.186492 7.124819 45 H 4.587349 6.825802 5.997185 7.006952 6.639305 46 H 4.600700 5.592622 4.468167 5.939856 3.822066 47 H 2.674357 8.951051 7.786861 9.075401 8.139038 48 H 2.673183 8.067998 6.701710 8.300887 6.074192 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963818 4.801231 0.000000 39 H 3.095566 4.632680 2.389880 0.000000 40 H 4.975482 6.200919 5.988351 4.955792 0.000000 41 H 4.460480 6.230139 4.724753 2.501792 4.297665 42 H 6.205224 6.991482 4.582169 5.346245 4.212531 43 H 6.842709 5.654938 6.600618 8.272136 9.365422 44 H 7.148525 8.296892 3.768049 4.598899 6.604813 45 H 7.950829 6.661177 7.482081 9.248863 11.196749 46 H 5.533337 4.945281 4.346010 5.923679 9.468868 47 H 9.689021 8.460595 8.859083 10.691136 13.301388 48 H 7.840448 7.199068 6.449753 8.003797 11.902869 41 42 43 44 45 41 H 0.000000 42 H 6.127894 0.000000 43 H 10.431203 7.513227 0.000000 44 H 5.502911 4.168881 9.341039 0.000000 45 H 11.600603 9.310668 2.267050 10.392972 0.000000 46 H 8.400485 8.022882 4.774078 7.655396 4.295411 47 H 13.147645 11.271460 4.702731 11.667813 2.461252 48 H 10.446533 10.256085 6.322300 9.330926 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617383 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6606449847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3684. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1623 869. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000650 -0.000003178 -0.000002030 2 9 0.000000520 -0.000002424 -0.000000101 3 9 -0.000000242 0.000001298 0.000000657 4 8 -0.000000335 0.000001342 0.000000639 5 7 -0.000000026 -0.000001114 0.000003110 6 7 0.000000191 -0.000000227 -0.000001438 7 7 -0.000000339 0.000000181 0.000003827 8 7 -0.000000051 -0.000001272 0.000005301 9 7 -0.000000419 0.000002771 -0.000001149 10 6 0.000000150 0.000000031 0.000000277 11 6 0.000000235 -0.000000438 -0.000001493 12 6 0.000000206 -0.000001400 0.000001441 13 6 0.000000001 0.000000384 0.000000337 14 6 -0.000000023 0.000001001 -0.000002750 15 6 0.000000289 -0.000001079 -0.000001671 16 6 0.000000025 -0.000000907 0.000000309 17 6 -0.000000567 0.000001928 0.000000470 18 6 0.000000350 -0.000001062 -0.000001837 19 6 0.000000035 -0.000000600 0.000000135 20 6 -0.000000559 0.000002230 0.000000845 21 6 0.000000130 -0.000001989 0.000003951 22 6 0.000000748 -0.000002767 -0.000001960 23 6 -0.000000180 0.000000982 0.000000496 24 6 0.000000120 -0.000000326 -0.000001580 25 6 -0.000000272 0.000000149 0.000005333 26 6 0.000000340 -0.000001153 -0.000002037 27 6 -0.000000174 0.000001341 -0.000001022 28 6 0.000000198 -0.000000352 -0.000001976 29 6 -0.000000280 0.000002134 -0.000000837 30 6 -0.000000060 0.000001322 -0.000001437 31 6 -0.000000661 0.000002015 -0.000001051 32 1 0.000000401 -0.000001437 -0.000001915 33 1 0.000000207 -0.000001453 0.000001605 34 1 0.000000439 -0.000002598 0.000001036 35 1 -0.000000258 0.000002009 -0.000002396 36 1 -0.000000147 0.000001476 -0.000002699 37 1 0.000000105 0.000000669 -0.000004021 38 1 -0.000000453 0.000001562 0.000001902 39 1 -0.000000602 0.000002913 0.000000850 40 1 0.000000345 -0.000001592 0.000000078 41 1 -0.000000749 0.000003479 0.000001023 42 1 0.000000434 -0.000003116 0.000003446 43 1 0.000000916 -0.000003724 -0.000002028 44 1 -0.000000588 0.000001038 0.000006213 45 1 0.000000643 -0.000002420 -0.000002423 46 1 -0.000000349 0.000001988 -0.000000741 47 1 0.000000326 -0.000001023 -0.000002196 48 1 -0.000000674 0.000003404 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000056 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= -6.05D-11 DEPred=-3.53D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-7.94336339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50335 0.49665 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 -0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 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1.85776 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 -0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 0.00000 -0.00000 1.91788 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 -0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 -0.00000 0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 -0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 -0.00000 0.00000 2.07455 A40 2.04870 0.00000 -0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 0.00000 2.12738 A43 2.06345 -0.00000 -0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 0.00000 0.00000 -0.00000 0.00000 2.07640 A47 2.20331 -0.00000 -0.00000 0.00000 -0.00000 2.20331 A48 2.04214 0.00000 0.00000 -0.00000 0.00000 2.04214 A49 2.11465 -0.00000 -0.00000 0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 -0.00000 0.00000 2.12639 A51 2.06687 0.00000 -0.00000 0.00000 -0.00000 2.06687 A52 2.12465 -0.00000 0.00000 -0.00000 0.00000 2.12465 A53 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 -0.00000 -0.00000 0.00000 -0.00000 1.92503 A55 2.13964 0.00000 0.00000 -0.00000 0.00000 2.13964 A56 2.21848 0.00000 -0.00000 0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25226 0.00000 -0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 -0.00000 0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 -0.00000 0.00000 2.13463 A63 2.11791 0.00000 -0.00000 0.00000 -0.00000 2.11791 A64 2.08540 0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 -0.00000 0.00000 2.00088 A67 2.12475 -0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 -0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 -0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 0.00000 -0.00000 0.00000 -0.00000 2.10572 A73 2.07696 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0.00001 -0.82132 D7 1.30075 0.00000 -0.00000 0.00000 0.00000 1.30076 D8 3.02895 0.00000 0.00001 -0.00000 0.00000 3.02896 D9 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01987 0.00000 0.00000 -0.00001 -0.00000 -1.01988 D11 1.05748 0.00000 0.00001 -0.00001 -0.00000 1.05748 D12 3.12683 0.00000 0.00001 -0.00001 -0.00000 3.12683 D13 1.96648 0.00000 0.00001 -0.00001 0.00000 1.96648 D14 -2.23935 0.00000 0.00001 -0.00001 0.00000 -2.23935 D15 -0.17000 0.00000 0.00001 -0.00001 0.00000 -0.17000 D16 -0.01983 -0.00000 0.00000 -0.00000 0.00000 -0.01983 D17 3.12895 0.00000 -0.00000 0.00000 0.00000 3.12895 D18 -3.01906 -0.00000 -0.00001 0.00000 -0.00000 -3.01907 D19 0.12971 -0.00000 -0.00001 0.00000 -0.00000 0.12971 D20 -0.00439 0.00000 -0.00000 0.00000 -0.00000 -0.00439 D21 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D22 -0.00054 0.00000 -0.00000 0.00000 0.00000 -0.00054 D23 -3.13489 0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00406 -0.00000 -0.00000 0.00000 -0.00000 -0.00406 D25 3.13231 -0.00000 0.00000 -0.00000 0.00000 3.13231 D26 0.01601 0.00000 -0.00000 0.00000 -0.00000 0.01600 D27 -3.13318 -0.00000 0.00000 -0.00000 -0.00000 -3.13318 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 -0.92888 0.00000 0.00000 0.00000 0.00000 -0.92888 D31 1.22446 0.00000 0.00000 0.00000 0.00000 1.22447 D32 -3.00921 0.00000 0.00000 0.00000 0.00000 -3.00921 D33 -2.99497 0.00000 -0.00000 0.00000 0.00000 -2.99496 D34 -0.84162 0.00000 -0.00000 0.00000 0.00000 -0.84162 D35 1.20789 0.00000 -0.00000 0.00000 0.00000 1.20789 D36 1.16506 0.00000 -0.00000 0.00000 0.00000 1.16506 D37 -2.96478 -0.00000 0.00000 0.00000 0.00000 -2.96478 D38 -0.91527 0.00000 0.00000 0.00000 0.00000 -0.91527 D39 1.29054 -0.00000 -0.00000 -0.00000 -0.00000 1.29053 D40 -0.78989 -0.00000 -0.00000 -0.00000 -0.00001 -0.78989 D41 -2.90116 -0.00000 -0.00000 -0.00000 -0.00001 -2.90117 D42 -2.94490 -0.00000 0.00000 -0.00000 -0.00000 -2.94490 D43 1.25786 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0.00000 0.00000 0.00000 0.00000 1.05316 D62 -1.03916 0.00000 0.00000 0.00000 0.00000 -1.03916 D63 1.86190 0.00000 0.00000 0.00000 0.00001 1.86191 D64 -1.28303 0.00000 -0.00000 0.00001 0.00001 -1.28302 D65 -2.25664 0.00000 0.00000 0.00000 0.00001 -2.25663 D66 0.88161 0.00000 -0.00000 0.00001 0.00001 0.88162 D67 -0.17299 0.00000 0.00000 0.00000 0.00001 -0.17298 D68 2.96527 0.00000 -0.00000 0.00001 0.00001 2.96527 D69 0.00761 0.00000 -0.00000 -0.00000 -0.00000 0.00760 D70 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D71 -3.13517 -0.00000 -0.00000 0.00000 0.00000 -3.13517 D72 -0.00234 0.00000 -0.00000 0.00000 0.00000 -0.00234 D73 3.14046 -0.00000 -0.00000 0.00000 0.00000 3.14047 D74 0.00766 -0.00000 -0.00000 0.00000 0.00000 0.00766 D75 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 -0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 0.00000 0.00000 -0.00000 -0.00000 3.13596 D78 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D79 0.00300 0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 0.00000 -0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D82 -3.13967 0.00000 0.00000 -0.00000 -0.00000 -3.13967 D83 3.13406 -0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 -0.00000 -0.00000 0.00000 0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95715 0.00000 0.00002 0.00000 0.00002 -2.95713 D90 0.18452 0.00000 0.00002 0.00001 0.00002 0.18454 D91 0.19260 0.00000 0.00002 0.00001 0.00002 0.19262 D92 -2.94893 0.00000 0.00002 0.00001 0.00002 -2.94890 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 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00069 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 -0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02107 0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00804 -0.00000 0.00000 0.00000 0.00000 0.00804 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13519 -0.00000 -0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 0.00000 -0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D111 3.12437 0.00000 -0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.110278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550553 2.613069 2 9 0 -3.555511 -0.924500 1.740371 3 9 0 -6.938732 -0.986775 -1.491344 4 8 0 -0.783483 0.306944 -1.221739 5 7 0 -2.203950 2.004665 0.784562 6 7 0 1.569245 -1.036890 0.238651 7 7 0 -1.994800 2.742639 -0.325215 8 7 0 -3.829925 3.466264 0.764816 9 7 0 8.696938 0.780158 -1.731247 10 6 0 -1.506685 -0.179439 -0.116627 11 6 0 -0.867545 -1.537785 0.291039 12 6 0 -1.387876 0.834096 1.047026 13 6 0 -2.976268 -0.397498 -0.489794 14 6 0 -0.783491 -2.491102 -0.903675 15 6 0 0.498766 -1.349433 0.899630 16 6 0 -3.934639 -0.764448 0.453128 17 6 0 -3.420278 -0.237467 -1.803049 18 6 0 2.669162 -0.932601 1.066609 19 6 0 -5.270055 -0.968576 0.152848 20 6 0 -4.752030 -0.433270 -2.158138 21 6 0 -3.306805 2.438557 1.412967 22 6 0 2.416284 -1.173644 2.389636 23 6 0 -5.651807 -0.795557 -1.168972 24 6 0 3.973955 -0.574158 0.479409 25 6 0 -2.993652 3.608030 -0.292543 26 6 0 5.158128 -0.666375 1.223093 27 6 0 4.034359 -0.132064 -0.848489 28 6 0 6.375398 -0.316906 0.660538 29 6 0 5.247180 0.218414 -1.422425 30 6 0 6.421059 0.127663 -0.666455 31 6 0 7.681728 0.489079 -1.256174 32 1 0 -1.519433 -1.969352 1.057733 33 1 0 -0.343568 1.144353 1.131960 34 1 0 -1.718988 0.407364 1.993651 35 1 0 -0.125214 -2.073250 -1.666061 36 1 0 -1.773566 -2.651012 -1.336576 37 1 0 -0.383514 -3.455324 -0.583058 38 1 0 -1.026601 1.241783 -1.341637 39 1 0 -2.695065 0.039491 -2.559112 40 1 0 -5.980301 -1.249150 0.920327 41 1 0 -5.093591 -0.310056 -3.178669 42 1 0 -3.674878 1.985490 2.323029 43 1 0 3.095589 -1.143305 3.228599 44 1 0 -3.115195 4.364811 -1.054122 45 1 0 5.135384 -1.024862 2.246380 46 1 0 3.117513 -0.064881 -1.422024 47 1 0 7.289592 -0.391467 1.238431 48 1 0 5.290856 0.562718 -2.449579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531218 4.239656 6.295513 0.000000 5 N 4.975503 3.364565 6.045381 2.987512 0.000000 6 N 2.561245 5.341434 8.682227 3.077979 4.877097 7 N 5.885782 4.488917 6.301655 2.864203 1.349057 8 N 7.045050 4.506198 5.880859 4.817522 2.186425 9 N 9.345237 12.848365 15.737019 9.505888 11.254247 10 C 3.802577 2.863782 5.661164 1.407430 2.463460 11 C 2.834448 3.114778 6.351363 2.387171 3.818180 12 C 3.569796 2.876113 6.369529 2.406341 1.450895 13 C 4.990129 2.363660 4.129343 2.416669 2.826808 14 C 3.953232 4.138757 6.363595 2.816066 5.007971 15 C 1.744557 4.162280 7.820784 2.981267 4.309048 16 C 5.225259 1.351425 3.585384 3.725969 3.282244 17 C 6.219611 3.611942 3.610836 2.754450 3.633503 18 C 2.535012 6.261036 9.942721 4.323629 5.696868 19 C 6.536647 2.337056 2.342687 4.862691 4.317433 20 C 7.373750 4.107473 2.352158 4.144167 4.593008 21 C 5.820236 3.388097 5.775710 4.225234 1.341433 22 C 1.715280 6.012150 10.129820 5.047047 5.833050 23 C 7.480530 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642357 11.096885 5.128690 6.701489 25 C 7.009121 4.999225 6.173575 4.079880 2.086759 26 C 4.698480 8.732795 12.401809 6.498253 7.843912 27 C 4.972887 8.058304 11.025086 4.852179 6.793303 28 C 6.073749 10.007905 13.503532 7.428441 8.888773 29 C 6.290310 9.423211 12.245558 6.034651 7.973759 30 C 6.755955 10.316579 13.431546 7.228133 8.945354 31 C 8.189651 11.715503 14.696642 8.467240 10.207264 32 H 2.789401 2.388163 6.068942 3.304412 4.041782 33 H 3.266414 3.868707 7.410777 2.536667 2.078904 34 H 3.217475 2.282724 6.429194 3.350222 2.061178 35 H 4.400464 4.968938 6.901811 2.509196 5.191926 36 H 4.818618 3.952692 5.428866 3.121371 5.134179 37 H 3.891816 4.675998 7.063257 3.836997 5.915730 38 H 5.159586 4.537283 6.319983 0.973348 2.547325 39 H 6.418936 4.489454 4.494670 2.348242 3.909381 40 H 6.954115 2.580209 2.608369 5.832392 4.986640 41 H 8.326052 5.190393 2.590282 4.773604 5.423575 42 H 5.677793 2.970148 5.834085 4.872685 2.128586 43 H 2.451421 6.819078 11.090084 6.079139 6.630848 44 H 7.964971 5.998323 6.591667 4.683082 3.127525 45 H 4.424147 8.706191 12.639474 6.988171 8.073461 46 H 4.904785 7.434307 10.098651 3.923791 6.121275 47 H 6.774657 10.869790 14.500044 8.468456 9.801775 48 H 7.116453 9.900793 12.364545 6.202467 8.289210 6 7 8 9 10 6 N 0.000000 7 N 5.225438 0.000000 8 N 7.050268 2.253771 0.000000 9 N 7.614865 10.960908 13.052501 0.000000 10 C 3.212910 2.969900 4.411976 10.375054 0.000000 11 C 2.488290 4.469061 5.834438 10.046981 1.555570 12 C 3.591465 2.427744 3.601604 10.460649 1.547727 13 C 4.647703 3.294059 4.151076 11.797958 1.531822 14 C 2.992493 5.403141 6.896001 10.063029 2.546810 15 C 1.296341 4.946026 6.476626 8.869424 2.534463 16 C 5.514795 4.082702 4.243471 12.911779 2.561605 17 C 5.450042 3.618980 4.525414 12.160084 2.551318 18 C 1.380655 6.098943 7.853612 6.862625 4.405111 19 C 6.840179 4.972822 4.702796 14.201576 3.854648 20 C 6.787302 4.587845 4.959870 13.510343 3.842455 21 C 6.101935 2.198886 1.322852 12.519033 3.526187 22 C 2.315797 6.493486 7.948831 7.761806 4.760198 23 C 7.360926 5.157950 5.022142 14.445951 4.320771 24 C 2.460633 6.875653 8.792440 5.387740 5.527068 25 C 6.532800 1.321996 1.355529 12.113489 4.072707 26 C 3.739852 8.073600 9.903222 4.831538 6.815548 27 C 2.842071 6.699887 8.797595 4.832293 5.589368 28 C 4.878060 8.966200 10.884478 3.509093 7.921497 29 C 4.226366 7.747377 9.885666 3.508811 6.890434 30 C 5.071045 8.819366 10.875544 2.595988 7.952719 31 C 6.474993 9.978998 12.060936 1.158047 9.282910 32 H 3.328710 4.933699 5.913552 10.941318 2.140812 33 H 3.035569 2.721111 4.204848 9.490065 2.159684 34 H 3.997295 3.302533 3.914455 11.068214 2.200610 35 H 2.751938 5.337229 7.093678 9.272354 2.809934 36 H 4.032507 5.492110 6.787160 11.025431 2.769147 37 H 3.215167 6.409171 7.848751 10.085249 3.494352 38 H 3.798431 2.055016 4.152600 9.742284 1.936750 39 H 5.212524 3.575985 4.907054 11.446033 2.725052 40 H 7.583231 5.776676 5.184924 15.052252 4.715167 41 H 7.523281 5.202274 5.604331 13.909072 4.717950 42 H 6.401581 3.226319 2.155170 13.074854 3.916619 43 H 3.358696 7.324085 8.676467 7.724953 5.770659 44 H 7.265921 2.101911 2.150991 12.362634 4.910846 45 H 4.092489 8.464437 10.136173 5.635981 7.100396 46 H 2.469772 5.934720 8.094328 5.651521 4.806286 47 H 5.842816 9.923082 11.779221 3.488884 8.902563 48 H 4.861657 7.895933 10.097106 3.487789 7.224958 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840830 4.494069 17 C 3.548588 3.660851 1.395490 3.583349 4.888747 18 C 3.670975 4.425061 5.880443 4.269867 2.216359 19 C 4.441305 4.372698 2.449608 4.854233 5.829411 20 C 4.723097 4.816308 2.436797 4.643021 6.144929 21 C 4.797917 2.527943 3.431174 6.002956 5.393955 22 C 3.914108 4.506136 6.162235 4.777045 2.434727 23 C 5.056846 5.074201 2.788950 5.161952 6.512714 24 C 4.940059 5.572666 7.019698 5.312334 3.585327 25 C 5.598242 3.473855 4.010419 6.515958 6.180186 26 C 6.159287 6.718079 8.317132 6.569294 4.720260 27 C 5.225250 5.824695 7.024814 5.364679 4.127750 28 C 7.354407 7.857646 9.422495 7.643533 5.971438 29 C 6.588631 7.106422 8.299051 6.631710 5.513394 30 C 7.537523 8.025866 9.413647 7.669403 6.301427 31 C 8.921441 9.363839 10.722231 8.981407 7.721564 32 H 1.095001 2.806554 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897594 4.203660 3.033423 35 H 2.160560 4.172268 3.510023 1.090488 2.737888 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766344 3.750257 39 H 3.735102 3.917189 2.133568 3.577498 4.908417 40 H 5.159418 5.044436 3.426072 5.645907 6.479877 41 H 5.604075 5.735670 3.423559 5.339431 6.999092 42 H 4.942021 2.860816 3.752153 6.229897 5.528751 43 H 4.948869 5.363845 7.158919 5.825763 3.494292 44 H 6.457711 4.456950 4.797640 7.243136 7.037787 45 H 6.334162 6.888185 8.583655 6.863366 4.839143 46 H 4.580908 5.215640 6.173642 4.623102 3.727999 47 H 8.291591 8.765677 10.410316 8.612303 6.866425 48 H 7.060382 7.543564 8.550328 6.972326 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767528 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402163 4.185301 6.869996 4.129262 4.805087 22 C 6.652197 7.247103 1.368375 8.007814 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910926 7.745816 1.475049 9.258182 9.116979 25 C 4.534319 4.153492 7.384584 5.130859 4.785859 26 C 9.125836 9.106622 2.508050 10.487314 10.473695 27 C 8.099323 7.516243 2.484396 9.395453 8.888562 28 C 10.321830 10.101032 3.778910 11.674716 11.479465 29 C 9.422819 8.687781 3.763815 10.700592 10.047396 30 C 10.454176 9.913480 4.266661 11.770944 11.286172 31 C 11.808176 11.139187 5.704587 13.109492 12.500504 32 H 2.765965 3.846649 4.315004 3.985917 4.811555 33 H 4.123121 4.471001 3.659857 5.449165 5.722602 34 H 2.942017 4.210122 4.680895 4.229875 5.209929 35 H 4.551444 3.774429 4.071499 5.567596 4.933467 36 H 3.381183 2.958794 5.335360 4.156250 3.803235 37 H 4.574383 4.589653 4.290031 5.532066 5.540543 38 H 3.962680 2.851451 4.917953 5.012592 4.165489 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335591 4.693706 7.095117 3.997596 5.204951 43 H 7.567752 8.282183 2.213693 8.914862 9.544957 44 H 5.408566 4.672786 8.125199 5.877517 5.188416 45 H 9.249264 9.498275 2.735438 10.614104 10.840236 46 H 7.330650 6.551158 2.673434 8.581852 7.912476 47 H 11.257850 11.134435 4.655182 12.619678 12.511558 48 H 9.762009 8.771668 4.633878 10.984094 10.096360 21 22 23 24 25 21 C 0.000000 22 C 6.837808 0.000000 23 C 4.756568 8.826139 0.000000 24 C 7.934572 2.536669 9.768391 0.000000 25 C 2.091530 7.702331 5.217806 8.162974 0.000000 26 C 9.018411 3.022558 11.072188 1.401369 9.328408 27 C 8.100306 3.766764 9.714151 1.400860 7.980621 28 C 10.094740 4.404357 12.174969 2.421965 10.202577 29 C 9.281117 4.948092 10.948986 2.422034 8.982062 30 C 10.212519 5.203010 12.118537 2.791751 10.044378 31 C 11.474869 6.616758 13.395560 4.229693 11.163340 32 H 4.769754 4.230483 4.838649 5.697222 5.924843 33 H 3.245720 3.817283 6.102043 4.692559 3.888683 34 H 2.642745 4.444870 5.188088 5.972095 4.134696 35 H 6.321340 4.870029 5.694105 4.863487 6.510871 36 H 5.984524 5.798458 4.302506 6.375352 6.461751 37 H 6.875142 4.677803 5.930647 5.330806 7.535794 38 H 3.770867 5.622290 5.056985 5.623114 3.251002 39 H 4.680508 7.217180 3.372257 7.354250 4.238037 40 H 4.581426 8.524507 2.163060 9.986854 5.829523 41 H 5.641862 9.388825 2.141541 9.781190 5.300082 42 H 1.081185 6.861984 4.882267 8.273776 3.152447 43 H 7.557572 1.079923 9.796759 2.941684 8.488373 44 H 3.135873 8.551679 5.751259 8.775031 1.080506 45 H 9.162990 2.726933 11.317274 2.161999 9.694898 46 H 7.454946 4.031108 8.803345 2.146696 7.218887 47 H 10.969190 5.068156 13.169612 3.406309 11.139343 48 H 9.610296 5.890341 11.100753 3.406711 9.086242 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805506 6.152553 8.075686 7.531571 8.391764 33 H 5.792729 4.971686 6.892171 6.216005 7.073057 34 H 7.002957 6.439700 8.235341 7.760978 8.568241 35 H 6.183867 4.662475 7.124308 5.845827 6.978317 36 H 7.651083 6.349434 8.708739 7.584975 8.678823 37 H 6.461441 5.534628 7.555071 6.775367 7.690706 38 H 6.962024 5.267254 7.824820 6.357212 7.560739 39 H 8.745054 6.945560 9.631535 8.025168 9.310941 40 H 11.157774 10.230836 12.393542 11.562810 12.578045 41 H 11.162447 9.422361 12.094514 10.502153 11.793641 42 H 9.287855 8.600866 10.443800 9.836367 10.691888 43 H 2.916091 4.304248 4.246766 5.302420 5.276890 44 H 9.947181 8.448685 10.720536 9.341176 10.442406 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398687 3.329164 0.000000 34 H 9.946934 2.562137 1.782539 0.000000 35 H 8.226899 3.061649 4.269611 4.699687 0.000000 36 H 9.963393 2.502391 4.747985 4.521842 1.777480 37 H 9.003306 2.488096 4.909167 4.831488 1.774752 38 H 8.741216 4.038719 2.568016 3.507107 3.450681 39 H 10.467932 4.301061 4.513786 4.670728 3.444612 40 H 13.943086 4.520721 6.127513 4.696260 6.453728 41 H 12.943855 5.785756 6.577199 6.217357 5.484671 42 H 12.000935 4.678428 3.636452 2.534655 6.707185 43 H 6.618954 5.166569 4.632179 5.206709 5.932628 44 H 11.473258 6.864984 4.778307 5.186492 7.124822 45 H 4.587350 6.825799 5.997195 7.006965 6.639292 46 H 4.600700 5.592626 4.468127 5.939831 3.822090 47 H 2.674357 8.951050 7.786862 9.075407 8.139030 48 H 2.673183 8.068001 6.701675 8.300863 6.074211 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963816 4.801231 0.000000 39 H 3.095572 4.632687 2.389879 0.000000 40 H 4.975486 6.200920 5.988354 4.955792 0.000000 41 H 4.460488 6.230148 4.724754 2.501792 4.297665 42 H 6.205228 6.991486 4.582166 5.346236 4.212534 43 H 6.842709 5.654938 6.600618 8.272138 9.365421 44 H 7.148533 8.296896 3.768048 4.598901 6.604835 45 H 7.950819 6.661163 7.482086 9.248866 11.196748 46 H 5.533355 4.945316 4.345977 5.923675 9.468861 47 H 9.689016 8.460591 8.859081 10.691138 13.301387 48 H 7.840464 7.199099 6.449723 8.003792 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127884 0.000000 43 H 10.431206 7.513231 0.000000 44 H 5.502920 4.168881 9.341032 0.000000 45 H 11.600605 9.310682 2.267057 10.392976 0.000000 46 H 8.400485 8.022843 4.774073 7.655336 4.295411 47 H 13.147647 11.271463 4.702733 11.667801 2.461253 48 H 10.446533 10.256044 6.322295 9.330857 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6606897427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3375 2968. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000885 -0.000003139 -0.000001954 2 9 0.000000499 -0.000002408 -0.000000163 3 9 -0.000000333 0.000001256 0.000000612 4 8 -0.000000333 0.000001475 0.000000722 5 7 0.000000143 -0.000001136 0.000003120 6 7 0.000000106 -0.000000123 -0.000001667 7 7 -0.000000226 0.000000311 0.000004082 8 7 -0.000000026 -0.000001190 0.000005406 9 7 -0.000000518 0.000002756 -0.000001086 10 6 -0.000000183 -0.000000032 0.000000221 11 6 0.000000160 -0.000000462 -0.000001630 12 6 0.000000165 -0.000001447 0.000001519 13 6 -0.000000117 0.000000311 0.000000387 14 6 -0.000000072 0.000001065 -0.000002734 15 6 0.000000296 -0.000001102 -0.000001601 16 6 0.000000253 -0.000000881 -0.000000003 17 6 -0.000000310 0.000001909 0.000000835 18 6 0.000000358 -0.000001200 -0.000001568 19 6 0.000000204 -0.000000607 0.000000355 20 6 -0.000000470 0.000002279 0.000000689 21 6 0.000000091 -0.000002034 0.000003831 22 6 0.000000615 -0.000002750 -0.000001928 23 6 -0.000000315 0.000001014 0.000000558 24 6 0.000000179 -0.000000307 -0.000001580 25 6 -0.000000399 -0.000000006 0.000005108 26 6 0.000000385 -0.000001123 -0.000001962 27 6 -0.000000191 0.000001323 -0.000001108 28 6 0.000000195 -0.000000322 -0.000001892 29 6 -0.000000360 0.000002117 -0.000000976 30 6 -0.000000212 0.000001271 -0.000001294 31 6 -0.000000304 0.000002081 -0.000001240 32 1 0.000000411 -0.000001414 -0.000001932 33 1 0.000000167 -0.000001398 0.000001563 34 1 0.000000492 -0.000002574 0.000001050 35 1 -0.000000264 0.000001996 -0.000002399 36 1 -0.000000132 0.000001481 -0.000002692 37 1 0.000000117 0.000000647 -0.000004017 38 1 -0.000000403 0.000001529 0.000001850 39 1 -0.000000686 0.000002885 0.000000795 40 1 0.000000292 -0.000001601 0.000000054 41 1 -0.000000786 0.000003480 0.000000968 42 1 0.000000439 -0.000003156 0.000003448 43 1 0.000000858 -0.000003754 -0.000002079 44 1 -0.000000600 0.000001037 0.000006213 45 1 0.000000630 -0.000002368 -0.000002418 46 1 -0.000000368 0.000001936 -0.000000759 47 1 0.000000324 -0.000000978 -0.000002179 48 1 -0.000000657 0.000003352 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000031 Search for a local minimum. Step number 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= 5.05D-11 DEPred=-2.11D-11 R=-2.39D+00 Trust test=-2.39D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.89300178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66862 0.33138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 -0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 -0.00000 0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 -0.00000 0.00000 2.62064 R46 2.04760 0.00000 -0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 -0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 -0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 -0.00000 0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 -0.00000 0.00000 1.87174 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 -0.00000 0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 0.00000 -0.00000 1.89916 A35 1.89555 0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 -0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 -0.00000 0.00000 0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 0.00000 -0.00000 0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 0.00000 -0.00000 0.00000 0.00000 2.12465 A53 2.09167 0.00000 0.00000 -0.00000 0.00000 2.09167 A54 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 -0.00000 0.00000 1.92125 A58 2.10963 -0.00000 -0.00000 0.00000 -0.00000 2.10963 A59 2.25226 0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 -0.00000 -0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 0.00000 -0.00000 0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 -0.00000 0.00000 2.12475 A68 2.15754 0.00000 -0.00000 0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 0.00000 -0.00000 0.00000 2.09990 A71 2.07696 0.00000 -0.00000 0.00000 -0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 0.00000 2.10572 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-3.13882 D115 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 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 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.187046D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550554 2.613069 2 9 0 -3.555511 -0.924500 1.740370 3 9 0 -6.938732 -0.986774 -1.491345 4 8 0 -0.783483 0.306945 -1.221738 5 7 0 -2.203950 2.004665 0.784564 6 7 0 1.569245 -1.036890 0.238651 7 7 0 -1.994799 2.742640 -0.325213 8 7 0 -3.829927 3.466261 0.764816 9 7 0 8.696938 0.780157 -1.731248 10 6 0 -1.506685 -0.179438 -0.116627 11 6 0 -0.867545 -1.537785 0.291038 12 6 0 -1.387876 0.834096 1.047027 13 6 0 -2.976268 -0.397497 -0.489794 14 6 0 -0.783492 -2.491101 -0.903676 15 6 0 0.498767 -1.349433 0.899629 16 6 0 -3.934639 -0.764448 0.453128 17 6 0 -3.420278 -0.237466 -1.803049 18 6 0 2.669162 -0.932602 1.066609 19 6 0 -5.270055 -0.968575 0.152848 20 6 0 -4.752029 -0.433268 -2.158138 21 6 0 -3.306807 2.438554 1.412967 22 6 0 2.416284 -1.173645 2.389636 23 6 0 -5.651806 -0.795555 -1.168972 24 6 0 3.973955 -0.574158 0.479409 25 6 0 -2.993653 3.608029 -0.292542 26 6 0 5.158128 -0.666369 1.223095 27 6 0 4.034360 -0.132071 -0.848491 28 6 0 6.375398 -0.316900 0.660540 29 6 0 5.247181 0.218407 -1.422428 30 6 0 6.421059 0.127663 -0.666456 31 6 0 7.681728 0.489079 -1.256175 32 1 0 -1.519433 -1.969352 1.057732 33 1 0 -0.343568 1.144354 1.131961 34 1 0 -1.718987 0.407363 1.993652 35 1 0 -0.125214 -2.073249 -1.666062 36 1 0 -1.773566 -2.651011 -1.336577 37 1 0 -0.383514 -3.455323 -0.583060 38 1 0 -1.026600 1.241785 -1.341635 39 1 0 -2.695064 0.039493 -2.559111 40 1 0 -5.980301 -1.249150 0.920327 41 1 0 -5.093591 -0.310054 -3.178669 42 1 0 -3.674881 1.985485 2.323028 43 1 0 3.095589 -1.143308 3.228599 44 1 0 -3.115197 4.364809 -1.054121 45 1 0 5.135383 -1.024852 2.246384 46 1 0 3.117514 -0.064892 -1.422027 47 1 0 7.289591 -0.391457 1.238434 48 1 0 5.290857 0.562706 -2.449582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531218 4.239656 6.295513 0.000000 5 N 4.975504 3.364564 6.045380 2.987512 0.000000 6 N 2.561245 5.341434 8.682227 3.077979 4.877097 7 N 5.885782 4.488916 6.301655 2.864202 1.349057 8 N 7.045050 4.506195 5.880854 4.817520 2.186425 9 N 9.345237 12.848365 15.737019 9.505887 11.254247 10 C 3.802577 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387171 3.818180 12 C 3.569796 2.876113 6.369529 2.406340 1.450895 13 C 4.990129 2.363660 4.129343 2.416669 2.826808 14 C 3.953232 4.138757 6.363595 2.816066 5.007971 15 C 1.744557 4.162280 7.820784 2.981267 4.309048 16 C 5.225259 1.351425 3.585384 3.725969 3.282243 17 C 6.219611 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261036 9.942721 4.323629 5.696869 19 C 6.536647 2.337056 2.342687 4.862691 4.317432 20 C 7.373750 4.107473 2.352159 4.144168 4.593008 21 C 5.820237 3.388094 5.775706 4.225233 1.341433 22 C 1.715280 6.012150 10.129820 5.047046 5.833051 23 C 7.480530 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642357 11.096885 5.128690 6.701490 25 C 7.009122 4.999223 6.173571 4.079879 2.086759 26 C 4.698480 8.732795 12.401808 6.498252 7.843910 27 C 4.972887 8.058305 11.025085 4.852180 6.793307 28 C 6.073749 10.007904 13.503532 7.428440 8.888771 29 C 6.290310 9.423211 12.245557 6.034651 7.973762 30 C 6.755956 10.316579 13.431545 7.228132 8.945355 31 C 8.189651 11.715503 14.696642 8.467239 10.207264 32 H 2.789401 2.388163 6.068942 3.304412 4.041782 33 H 3.266415 3.868707 7.410777 2.536666 2.078904 34 H 3.217475 2.282724 6.429196 3.350222 2.061178 35 H 4.400464 4.968938 6.901810 2.509196 5.191926 36 H 4.818618 3.952692 5.428865 3.121371 5.134178 37 H 3.891817 4.675998 7.063257 3.836997 5.915730 38 H 5.159586 4.537283 6.319983 0.973348 2.547325 39 H 6.418936 4.489454 4.494670 2.348243 3.909381 40 H 6.954116 2.580209 2.608369 5.832392 4.986639 41 H 8.326052 5.190393 2.590282 4.773604 5.423575 42 H 5.677794 2.970144 5.834080 4.872684 2.128586 43 H 2.451421 6.819078 11.090084 6.079139 6.630848 44 H 7.964972 5.998321 6.591663 4.683081 3.127525 45 H 4.424147 8.706190 12.639474 6.988170 8.073456 46 H 4.904785 7.434308 10.098651 3.923793 6.121282 47 H 6.774657 10.869789 14.500043 8.468455 9.801771 48 H 7.116453 9.900793 12.364544 6.202469 8.289215 6 7 8 9 10 6 N 0.000000 7 N 5.225438 0.000000 8 N 7.050268 2.253771 0.000000 9 N 7.614865 10.960908 13.052503 0.000000 10 C 3.212910 2.969900 4.411974 10.375053 0.000000 11 C 2.488290 4.469061 5.834436 10.046981 1.555570 12 C 3.591465 2.427744 3.601604 10.460649 1.547727 13 C 4.647703 3.294059 4.151072 11.797957 1.531821 14 C 2.992493 5.403141 6.895999 10.063029 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534463 16 C 5.514795 4.082702 4.243467 12.911778 2.561604 17 C 5.450042 3.618981 4.525410 12.160083 2.551318 18 C 1.380655 6.098943 7.853613 6.862625 4.405111 19 C 6.840179 4.972822 4.702791 14.201576 3.854647 20 C 6.787302 4.587846 4.959865 13.510342 3.842455 21 C 6.101935 2.198886 1.322852 12.519035 3.526185 22 C 2.315797 6.493485 7.948832 7.761806 4.760198 23 C 7.360926 5.157951 5.022136 14.445950 4.320771 24 C 2.460633 6.875653 8.792442 5.387740 5.527068 25 C 6.532800 1.321996 1.355529 12.113490 4.072705 26 C 3.739852 8.073597 9.903221 4.831538 6.815547 27 C 2.842071 6.699891 8.797600 4.832293 5.589369 28 C 4.878061 8.966197 10.884477 3.509093 7.921496 29 C 4.226365 7.747381 9.885670 3.508811 6.890435 30 C 5.071045 8.819366 10.875546 2.595988 7.952719 31 C 6.474992 9.978998 12.060938 1.158047 9.282909 32 H 3.328710 4.933698 5.913550 10.941318 2.140811 33 H 3.035569 2.721110 4.204848 9.490066 2.159684 34 H 3.997295 3.302533 3.914455 11.068213 2.200610 35 H 2.751938 5.337229 7.093676 9.272353 2.809934 36 H 4.032507 5.492110 6.787156 11.025431 2.769147 37 H 3.215167 6.409171 7.848749 10.085249 3.494352 38 H 3.798431 2.055016 4.152598 9.742283 1.936750 39 H 5.212524 3.575987 4.907051 11.446032 2.725052 40 H 7.583231 5.776676 5.184919 15.052252 4.715167 41 H 7.523280 5.202275 5.604326 13.909071 4.717950 42 H 6.401581 3.226319 2.155171 13.074856 3.916617 43 H 3.358696 7.324085 8.676469 7.724954 5.770659 44 H 7.265921 2.101911 2.150991 12.362635 4.910844 45 H 4.092490 8.464432 10.136169 5.635981 7.100395 46 H 2.469771 5.934727 8.094335 5.651521 4.806288 47 H 5.842817 9.923077 11.779219 3.488884 8.902562 48 H 4.861656 7.895939 10.097113 3.487789 7.224959 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840830 4.494069 17 C 3.548588 3.660852 1.395490 3.583348 4.888747 18 C 3.670975 4.425061 5.880443 4.269867 2.216359 19 C 4.441305 4.372698 2.449608 4.854233 5.829411 20 C 4.723096 4.816308 2.436797 4.643021 6.144929 21 C 4.797915 2.527943 3.431172 6.002954 5.393955 22 C 3.914108 4.506136 6.162235 4.777045 2.434727 23 C 5.056846 5.074201 2.788950 5.161952 6.512714 24 C 4.940059 5.572666 7.019698 5.312334 3.585327 25 C 5.598241 3.473855 4.010417 6.515956 6.180186 26 C 6.159288 6.718077 8.317131 6.569296 4.720260 27 C 5.225249 5.824698 7.024814 5.364677 4.127749 28 C 7.354407 7.857645 9.422495 7.643534 5.971439 29 C 6.588630 7.106424 8.299051 6.631708 5.513394 30 C 7.537523 8.025867 9.413647 7.669403 6.301427 31 C 8.921441 9.363839 10.722230 8.981407 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189736 2.642438 34 H 2.721663 1.089878 2.897595 4.203660 3.033422 35 H 2.160560 4.172268 3.510023 1.090488 2.737889 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766344 3.750256 39 H 3.735102 3.917189 2.133568 3.577497 4.908417 40 H 5.159418 5.044436 3.426072 5.645906 6.479877 41 H 5.604075 5.735670 3.423559 5.339430 6.999092 42 H 4.942019 2.860816 3.752150 6.229894 5.528750 43 H 4.948869 5.363845 7.158919 5.825763 3.494292 44 H 6.457709 4.456949 4.797637 7.243134 7.037786 45 H 6.334163 6.888182 8.583654 6.863369 4.839144 46 H 4.580906 5.215645 6.173642 4.623097 3.727998 47 H 8.291592 8.765675 10.410315 8.612305 6.866426 48 H 7.060381 7.543567 8.550328 6.972322 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634367 6.767528 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402159 4.185298 6.869997 4.129258 4.805083 22 C 6.652197 7.247102 1.368375 8.007814 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910926 7.745815 1.475049 9.258181 9.116979 25 C 4.534317 4.153489 7.384585 5.130856 4.785856 26 C 9.125835 9.106621 2.508050 10.487313 10.473695 27 C 8.099324 7.516243 2.484396 9.395453 8.888561 28 C 10.321829 10.101031 3.778910 11.674716 11.479465 29 C 9.422819 8.687780 3.763815 10.700592 10.047395 30 C 10.454176 9.913479 4.266661 11.770944 11.286171 31 C 11.808176 11.139186 5.704587 13.109491 12.500503 32 H 2.765964 3.846649 4.315004 3.985917 4.811554 33 H 4.123121 4.471001 3.659858 5.449165 5.722602 34 H 2.942018 4.210123 4.680894 4.229876 5.209930 35 H 4.551444 3.774428 4.071499 5.567596 4.933467 36 H 3.381182 2.958792 5.335360 4.156249 3.803234 37 H 4.574383 4.589652 4.290031 5.532066 5.540542 38 H 3.962680 2.851452 4.917953 5.012592 4.165489 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335586 4.693703 7.095119 3.997591 5.204947 43 H 7.567752 8.282182 2.213694 8.914862 9.544957 44 H 5.408564 4.672783 8.125200 5.877514 5.188412 45 H 9.249263 9.498274 2.735438 10.614103 10.840235 46 H 7.330651 6.551159 2.673434 8.581852 7.912476 47 H 11.257849 11.134434 4.655182 12.619677 12.511557 48 H 9.762010 8.771667 4.633878 10.984094 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837809 0.000000 23 C 4.756563 8.826139 0.000000 24 C 7.934574 2.536669 9.768391 0.000000 25 C 2.091530 7.702331 5.217802 8.162975 0.000000 26 C 9.018410 3.022557 11.072188 1.401369 9.328406 27 C 8.100310 3.766765 9.714151 1.400860 7.980626 28 C 10.094739 4.404357 12.174968 2.421965 10.202575 29 C 9.281122 4.948092 10.948985 2.422034 8.982066 30 C 10.212521 5.203011 12.118536 2.791751 10.044379 31 C 11.474871 6.616758 13.395560 4.229693 11.163341 32 H 4.769752 4.230483 4.838649 5.697222 5.924841 33 H 3.245721 3.817283 6.102043 4.692560 3.888682 34 H 2.642745 4.444869 5.188089 5.972094 4.134696 35 H 6.321338 4.870030 5.694104 4.863487 6.510869 36 H 5.984521 5.798458 4.302506 6.375353 6.461749 37 H 6.875140 4.677804 5.930646 5.330806 7.535792 38 H 3.770866 5.622290 5.056985 5.623114 3.251000 39 H 4.680505 7.217180 3.372257 7.354250 4.238035 40 H 4.581422 8.524507 2.163060 9.986854 5.829520 41 H 5.641858 9.388825 2.141541 9.781190 5.300079 42 H 1.081185 6.861985 4.882262 8.273778 3.152447 43 H 7.557574 1.079923 9.796759 2.941684 8.488374 44 H 3.135873 8.551680 5.751255 8.775032 1.080506 45 H 9.162987 2.726932 11.317274 2.161999 9.694893 46 H 7.454954 4.031108 8.803345 2.146696 7.218895 47 H 10.969187 5.068156 13.169611 3.406309 11.139339 48 H 9.610303 5.890341 11.100753 3.406711 9.086249 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805507 6.152552 8.075686 7.531570 8.391764 33 H 5.792727 4.971690 6.892169 6.216008 7.073057 34 H 7.002954 6.439702 8.235339 7.760979 8.568241 35 H 6.183869 4.662472 7.124310 5.845825 6.978317 36 H 7.651085 6.349432 8.708740 7.584973 8.678823 37 H 6.461444 5.534625 7.555073 6.775364 7.690706 38 H 6.962022 5.267256 7.824818 6.357213 7.560738 39 H 8.745053 6.945560 9.631534 8.025168 9.310941 40 H 11.157773 10.230837 12.393542 11.562810 12.578045 41 H 11.162447 9.422361 12.094514 10.502153 11.793641 42 H 9.287854 8.600870 10.443799 9.836371 10.691890 43 H 2.916091 4.304249 4.246766 5.302421 5.276890 44 H 9.947179 8.448690 10.720534 9.341181 10.442407 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398687 3.329164 0.000000 34 H 9.946934 2.562137 1.782539 0.000000 35 H 8.226899 3.061649 4.269611 4.699687 0.000000 36 H 9.963393 2.502391 4.747985 4.521842 1.777480 37 H 9.003306 2.488096 4.909167 4.831488 1.774752 38 H 8.741215 4.038719 2.568015 3.507107 3.450681 39 H 10.467931 4.301061 4.513786 4.670729 3.444611 40 H 13.943086 4.520721 6.127513 4.696260 6.453727 41 H 12.943854 5.785756 6.577199 6.217358 5.484670 42 H 12.000937 4.678426 3.636453 2.534656 6.707183 43 H 6.618954 5.166569 4.632180 5.206709 5.932628 44 H 11.473260 6.864983 4.778306 5.186492 7.124820 45 H 4.587350 6.825800 5.997191 7.006961 6.639296 46 H 4.600700 5.592625 4.468134 5.939834 3.822085 47 H 2.674357 8.951051 7.786859 9.075404 8.139033 48 H 2.673183 8.068000 6.701680 8.300866 6.074207 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801231 0.000000 39 H 3.095571 4.632686 2.389880 0.000000 40 H 4.975485 6.200919 5.988354 4.955792 0.000000 41 H 4.460487 6.230146 4.724755 2.501792 4.297665 42 H 6.205224 6.991483 4.582165 5.346234 4.212529 43 H 6.842709 5.654938 6.600618 8.272138 9.365421 44 H 7.148530 8.296894 3.768047 4.598899 6.604832 45 H 7.950822 6.661169 7.482083 9.248866 11.196748 46 H 5.533351 4.945310 4.345981 5.923675 9.468861 47 H 9.689018 8.460594 8.859079 10.691137 13.301386 48 H 7.840461 7.199094 6.449726 8.003792 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127880 0.000000 43 H 10.431206 7.513233 0.000000 44 H 5.502916 4.168881 9.341033 0.000000 45 H 11.600605 9.310680 2.267055 10.392971 0.000000 46 H 8.400484 8.022850 4.774074 7.655344 4.295411 47 H 13.147647 11.271462 4.702733 11.667797 2.461253 48 H 10.446532 10.256050 6.322297 9.330865 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6608253025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000885 -0.000003100 -0.000001973 2 9 0.000000481 -0.000002418 -0.000000179 3 9 -0.000000375 0.000001277 0.000000605 4 8 -0.000000314 0.000001436 0.000000691 5 7 0.000000037 -0.000001158 0.000003137 6 7 0.000000112 -0.000000156 -0.000001711 7 7 -0.000000318 0.000000170 0.000003994 8 7 -0.000000040 -0.000001206 0.000005337 9 7 -0.000000515 0.000002754 -0.000001095 10 6 -0.000000182 -0.000000024 0.000000245 11 6 0.000000127 -0.000000431 -0.000001629 12 6 0.000000190 -0.000001417 0.000001479 13 6 -0.000000218 0.000000304 0.000000355 14 6 -0.000000051 0.000001032 -0.000002737 15 6 0.000000298 -0.000001153 -0.000001597 16 6 0.000000320 -0.000000802 -0.000000012 17 6 -0.000000267 0.000001912 0.000000902 18 6 0.000000300 -0.000001155 -0.000001492 19 6 0.000000194 -0.000000608 0.000000358 20 6 -0.000000455 0.000002290 0.000000661 21 6 0.000000207 -0.000002010 0.000003863 22 6 0.000000614 -0.000002802 -0.000001897 23 6 -0.000000288 0.000000945 0.000000576 24 6 0.000000190 -0.000000302 -0.000001590 25 6 -0.000000384 0.000000141 0.000005230 26 6 0.000000466 -0.000001157 -0.000001952 27 6 -0.000000192 0.000001382 -0.000001175 28 6 0.000000192 -0.000000341 -0.000001992 29 6 -0.000000270 0.000002148 -0.000000888 30 6 -0.000000171 0.000001277 -0.000001315 31 6 -0.000000412 0.000002063 -0.000001183 32 1 0.000000432 -0.000001422 -0.000001920 33 1 0.000000201 -0.000001430 0.000001589 34 1 0.000000482 -0.000002569 0.000001022 35 1 -0.000000261 0.000001999 -0.000002398 36 1 -0.000000112 0.000001482 -0.000002682 37 1 0.000000120 0.000000650 -0.000004020 38 1 -0.000000422 0.000001522 0.000001866 39 1 -0.000000680 0.000002899 0.000000806 40 1 0.000000292 -0.000001600 0.000000060 41 1 -0.000000795 0.000003481 0.000000965 42 1 0.000000438 -0.000003133 0.000003443 43 1 0.000000860 -0.000003742 -0.000002104 44 1 -0.000000588 0.000001041 0.000006221 45 1 0.000000620 -0.000002408 -0.000002429 46 1 -0.000000385 0.000001967 -0.000000741 47 1 0.000000312 -0.000001013 -0.000002192 48 1 -0.000000676 0.000003387 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001711 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 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 1.18D-11 DEPred=-3.19D-12 R=-3.71D+00 Trust test=-3.71D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.87547595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29673 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53299 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 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-0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000274 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.416885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550555 2.613072 2 9 0 -3.555510 -0.924493 1.740376 3 9 0 -6.938739 -0.986792 -1.491330 4 8 0 -0.783489 0.306927 -1.221751 5 7 0 -2.203948 2.004669 0.784537 6 7 0 1.569243 -1.036889 0.238654 7 7 0 -1.994801 2.742629 -0.325250 8 7 0 -3.829897 3.466295 0.764803 9 7 0 8.696934 0.780178 -1.731236 10 6 0 -1.506687 -0.179446 -0.116633 11 6 0 -0.867547 -1.537788 0.291044 12 6 0 -1.387877 0.834099 1.047011 13 6 0 -2.976272 -0.397508 -0.489794 14 6 0 -0.783493 -2.491115 -0.903663 15 6 0 0.498765 -1.349432 0.899633 16 6 0 -3.934640 -0.764451 0.453133 17 6 0 -3.420285 -0.237488 -1.803049 18 6 0 2.669161 -0.932600 1.066611 19 6 0 -5.270057 -0.968580 0.152858 20 6 0 -4.752037 -0.433294 -2.158134 21 6 0 -3.306782 2.438587 1.412957 22 6 0 2.416284 -1.173643 2.389639 23 6 0 -5.651812 -0.795571 -1.168963 24 6 0 3.973953 -0.574155 0.479412 25 6 0 -2.993635 3.608040 -0.292567 26 6 0 5.158134 -0.666439 1.223075 27 6 0 4.034348 -0.131991 -0.848463 28 6 0 6.375404 -0.316965 0.660523 29 6 0 5.247169 0.218492 -1.422396 30 6 0 6.421056 0.127676 -0.666447 31 6 0 7.681725 0.489097 -1.256164 32 1 0 -1.519434 -1.969350 1.057741 33 1 0 -0.343569 1.144355 1.131947 34 1 0 -1.718994 0.407375 1.993637 35 1 0 -0.125212 -2.073270 -1.666051 36 1 0 -1.773567 -2.651025 -1.336566 37 1 0 -0.383519 -3.455335 -0.583039 38 1 0 -1.026605 1.241766 -1.341655 39 1 0 -2.695072 0.039465 -2.559115 40 1 0 -5.980301 -1.249148 0.920342 41 1 0 -5.093601 -0.310087 -3.178665 42 1 0 -3.674852 1.985534 2.323028 43 1 0 3.095590 -1.143298 3.228601 44 1 0 -3.115178 4.364815 -1.054153 45 1 0 5.135395 -1.024986 2.246342 46 1 0 3.117496 -0.064758 -1.421982 47 1 0 7.289604 -0.391579 1.238399 48 1 0 5.290838 0.562851 -2.449531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531227 4.239658 6.295513 0.000000 5 N 4.975516 3.364571 6.045383 2.987511 0.000000 6 N 2.561245 5.341433 8.682230 3.077982 4.877093 7 N 5.885795 4.488920 6.301654 2.864199 1.349057 8 N 7.045059 4.506223 5.880903 4.817531 2.186424 9 N 9.345235 12.848361 15.737026 9.505891 11.254231 10 C 3.802583 2.863783 5.661164 1.407431 2.463460 11 C 2.834447 3.114778 6.351364 2.387172 3.818181 12 C 3.569808 2.876114 6.369528 2.406341 1.450895 13 C 4.990132 2.363660 4.129343 2.416669 2.826810 14 C 3.953227 4.138759 6.363599 2.816064 5.007972 15 C 1.744557 4.162279 7.820785 2.981270 4.309048 16 C 5.225259 1.351425 3.585384 3.725969 3.282247 17 C 6.219613 3.611942 3.610837 2.754449 3.633503 18 C 2.535011 6.261034 9.942722 4.323635 5.696867 19 C 6.536646 2.337056 2.342688 4.862691 4.317436 20 C 7.373751 4.107473 2.352159 4.144167 4.593009 21 C 5.820245 3.388122 5.775744 4.225242 1.341432 22 C 1.715280 6.012150 10.129822 5.047056 5.833057 23 C 7.480530 3.588224 1.340398 4.991879 4.852347 24 C 3.981054 7.642355 11.096888 5.128695 6.701484 25 C 7.009133 4.999242 6.173602 4.079887 2.086758 26 C 4.698480 8.732800 12.401813 6.498269 7.843939 27 C 4.972885 8.058294 11.025089 4.852169 6.793257 28 C 6.073748 10.007908 13.503538 7.428455 8.888792 29 C 6.290308 9.423201 12.245563 6.034643 7.973715 30 C 6.755954 10.316575 13.431552 7.228137 8.945342 31 C 8.189649 11.715500 14.696649 8.467243 10.207249 32 H 2.789398 2.388164 6.068942 3.304412 4.041785 33 H 3.266424 3.868706 7.410778 2.536673 2.078904 34 H 3.217490 2.282718 6.429186 3.350222 2.061177 35 H 4.400458 4.968941 6.901819 2.509196 5.191927 36 H 4.818615 3.952696 5.428869 3.121364 5.134178 37 H 3.891809 4.675997 7.063257 3.836997 5.915730 38 H 5.159595 4.537285 6.319984 0.973348 2.547322 39 H 6.418938 4.489453 4.494671 2.348239 3.909378 40 H 6.954113 2.580207 2.608370 5.832392 4.986643 41 H 8.326054 5.190394 2.590282 4.773603 5.423575 42 H 5.677802 2.970181 5.834124 4.872695 2.128586 43 H 2.451423 6.819078 11.090085 6.079148 6.630855 44 H 7.964983 5.998338 6.591695 4.683088 3.127525 45 H 4.424147 8.706201 12.639476 6.988193 8.073514 46 H 4.904783 7.434290 10.098654 3.923764 6.121194 47 H 6.774656 10.869797 14.500050 8.468476 9.801812 48 H 7.116450 9.900778 12.364550 6.202450 8.289141 6 7 8 9 10 6 N 0.000000 7 N 5.225434 0.000000 8 N 7.050263 2.253771 0.000000 9 N 7.614865 10.960895 13.052468 0.000000 10 C 3.212909 2.969898 4.411990 10.375052 0.000000 11 C 2.488291 4.469059 5.834451 10.046983 1.555569 12 C 3.591462 2.427744 3.601605 10.460640 1.547726 13 C 4.647704 3.294058 4.151104 11.797960 1.531822 14 C 2.992495 5.403138 6.896020 10.063038 2.546810 15 C 1.296341 4.946026 6.476629 8.869424 2.534463 16 C 5.514794 4.082703 4.243503 12.911778 2.561605 17 C 5.450044 3.618976 4.525445 12.160090 2.551318 18 C 1.380655 6.098945 7.853605 6.862624 4.405112 19 C 6.840180 4.972822 4.702835 14.201578 3.854648 20 C 6.787305 4.587842 4.959909 13.510351 3.842455 21 C 6.101930 2.198886 1.322852 12.519004 3.526199 22 C 2.315797 6.493495 7.948829 7.761803 4.760203 23 C 7.360928 5.157949 5.022184 14.445956 4.320771 24 C 2.460633 6.875650 8.792426 5.387739 5.527068 25 C 6.532796 1.321996 1.355528 12.113463 4.072716 26 C 3.739847 8.073632 9.903242 4.831538 6.815558 27 C 2.842078 6.699838 8.797536 4.832292 5.589356 28 C 4.878057 8.966225 10.884488 3.509093 7.921505 29 C 4.226371 7.747330 9.885605 3.508810 6.890425 30 C 5.071046 8.819356 10.875518 2.595988 7.952719 31 C 6.474993 9.978986 12.060905 1.158047 9.282908 32 H 3.328710 4.933699 5.913569 10.941319 2.140812 33 H 3.035564 2.721116 4.204841 9.490054 2.159686 34 H 3.997295 3.302532 3.914453 11.068208 2.200608 35 H 2.751938 5.337226 7.093695 9.272361 2.809935 36 H 4.032509 5.492104 6.787183 11.025439 2.769145 37 H 3.215173 6.409169 7.848768 10.085264 3.494352 38 H 3.798431 2.055011 4.152606 9.742282 1.936750 39 H 5.212527 3.575979 4.907079 11.446041 2.725050 40 H 7.583230 5.776677 5.184963 15.052251 4.715167 41 H 7.523284 5.202270 5.604369 13.909083 4.717951 42 H 6.401577 3.226320 2.155170 13.074824 3.916633 43 H 3.358696 7.324095 8.676463 7.724946 5.770664 44 H 7.265917 2.101911 2.150990 12.362607 4.910854 45 H 4.092480 8.464497 10.136223 5.635983 7.100412 46 H 2.469785 5.934629 8.094234 5.651521 4.806262 47 H 5.842811 9.923127 11.779252 3.488885 8.902576 48 H 4.861664 7.895856 10.097016 3.487788 7.224941 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507537 2.889455 3.861677 2.489880 0.000000 16 C 3.167236 3.064972 1.393638 3.840832 4.494068 17 C 3.548588 3.660850 1.395490 3.583350 4.888749 18 C 3.670975 4.425061 5.880445 4.269867 2.216359 19 C 4.441305 4.372697 2.449607 4.854236 5.829411 20 C 4.723097 4.816307 2.436797 4.643024 6.144931 21 C 4.797929 2.527943 3.431200 6.002972 5.393958 22 C 3.914109 4.506142 6.162238 4.777044 2.434728 23 C 5.056847 5.074200 2.788949 5.161955 6.512714 24 C 4.940060 5.572663 7.019700 5.312337 3.585327 25 C 5.598250 3.473856 4.010438 6.515970 6.180189 26 C 6.159283 6.718101 8.317140 6.569277 4.720256 27 C 5.225257 5.824661 7.024809 5.364709 4.127754 28 C 7.354404 7.857662 9.422503 7.643521 5.971436 29 C 6.588638 7.106391 8.299047 6.631738 5.513397 30 C 7.537525 8.025859 9.413650 7.669411 6.301427 31 C 8.921443 9.363830 10.722233 8.981416 7.721564 32 H 1.095001 2.806555 2.643470 2.158924 2.117173 33 H 2.859294 1.092727 3.455215 4.189735 2.642436 34 H 2.721662 1.089878 2.897588 4.203660 3.033425 35 H 2.160560 4.172268 3.510028 1.090488 2.737887 36 H 2.170087 4.239844 2.691071 1.092347 3.443577 37 H 2.162242 4.697344 4.010159 1.092017 2.722420 38 H 3.227527 2.449987 2.685905 3.766343 3.750259 39 H 3.735101 3.917186 2.133567 3.577497 4.908418 40 H 5.159417 5.044435 3.426071 5.645909 6.479875 41 H 5.604076 5.735668 3.423559 5.339433 6.999094 42 H 4.942036 2.860817 3.752181 6.229917 5.528754 43 H 4.948870 5.363852 7.158923 5.825762 3.494293 44 H 6.457718 4.456951 4.797657 7.243147 7.037789 45 H 6.334151 6.888227 8.583665 6.863330 4.839135 46 H 4.580921 5.215578 6.173630 4.623157 3.728007 47 H 8.291585 8.765706 10.410327 8.612281 6.866421 48 H 7.060393 7.543515 8.550320 6.972368 6.151235 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767531 0.000000 19 C 1.383897 2.789574 7.991709 0.000000 20 C 2.756178 1.392117 8.106939 2.428078 0.000000 21 C 3.402193 4.185326 6.869989 4.129296 4.805117 22 C 6.652197 7.247107 1.368375 8.007814 8.521455 23 C 2.362381 2.386050 8.617143 1.386679 1.385388 24 C 7.910926 7.745820 1.475049 9.258182 9.116984 25 C 4.534340 4.153514 7.384581 5.130883 4.785885 26 C 9.125840 9.106630 2.508050 10.487317 10.473702 27 C 8.099317 7.516243 2.484396 9.395450 8.888565 28 C 10.321834 10.101041 3.778909 11.674720 11.479473 29 C 9.422813 8.687783 3.763815 10.700589 10.047401 30 C 10.454176 9.913486 4.266661 11.770946 11.286179 31 C 11.808175 11.139193 5.704586 13.109493 12.500511 32 H 2.765964 3.846648 4.315003 3.985917 4.811554 33 H 4.123120 4.471003 3.659856 5.449164 5.722604 34 H 2.942009 4.210115 4.680898 4.229866 5.209921 35 H 4.551449 3.774436 4.071497 5.567602 4.933475 36 H 3.381187 2.958792 5.335360 4.156254 3.803235 37 H 4.574383 4.589653 4.290033 5.532066 5.540543 38 H 3.962681 2.851452 4.917957 5.012593 4.165490 39 H 3.355063 1.083638 6.547197 3.873177 2.148346 40 H 2.153589 3.872208 8.656488 1.082680 3.413395 41 H 3.839218 2.167390 8.869632 3.400558 1.083203 42 H 3.335627 4.693734 7.095110 3.997637 5.204984 43 H 7.567753 8.282187 2.213692 8.914862 9.544961 44 H 5.408585 4.672807 8.125196 5.877540 5.188442 45 H 9.249271 9.498283 2.735436 10.614108 10.840241 46 H 7.330638 6.551154 2.673435 8.581845 7.912477 47 H 11.257857 11.134445 4.655182 12.619684 12.511567 48 H 9.762000 8.771667 4.633878 10.984089 10.096364 21 22 23 24 25 21 C 0.000000 22 C 6.837806 0.000000 23 C 4.756601 8.826140 0.000000 24 C 7.934559 2.536668 9.768394 0.000000 25 C 2.091529 7.702334 5.217832 8.162965 0.000000 26 C 9.018428 3.022560 11.072193 1.401369 9.328434 27 C 8.100252 3.766760 9.714152 1.400860 7.980564 28 C 10.094748 4.404358 12.174974 2.421965 10.202594 29 C 9.281063 4.948087 10.948988 2.422033 8.982004 30 C 10.212496 5.203008 12.118541 2.791751 10.044358 31 C 11.474842 6.616755 13.395565 4.229692 11.163316 32 H 4.769770 4.230482 4.838648 5.697221 5.924854 33 H 3.245711 3.817288 6.102044 4.692555 3.888681 34 H 2.642742 4.444880 5.188080 5.972096 4.134695 35 H 6.321355 4.870026 5.694112 4.863488 6.510882 36 H 5.984544 5.798457 4.302509 6.375355 6.461764 37 H 6.875157 4.677802 5.930646 5.330812 7.535805 38 H 3.770872 5.622299 5.056986 5.623117 3.251007 39 H 4.680527 7.217185 3.372257 7.354255 4.238055 40 H 4.581459 8.524505 2.163060 9.986852 5.829546 41 H 5.641890 9.388829 2.141541 9.781196 5.300108 42 H 1.081185 6.861980 4.882306 8.273762 3.152447 43 H 7.557568 1.079923 9.796761 2.941681 8.488375 44 H 3.135873 8.551683 5.751285 8.775023 1.080506 45 H 9.163036 2.726939 11.317277 2.161998 9.694953 46 H 7.454862 4.031102 8.803344 2.146696 7.218791 47 H 10.969217 5.068158 13.169618 3.406309 11.139381 48 H 9.610217 5.890335 11.100755 3.406711 9.086152 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455182 1.437942 32 H 6.805500 6.152560 8.075681 7.531577 8.391765 33 H 5.792755 4.971644 6.892190 6.215967 7.073048 34 H 7.002980 6.439674 8.235359 7.760953 8.568237 35 H 6.183848 4.662505 7.124294 5.845855 6.978324 36 H 7.651067 6.349460 8.708727 7.585000 8.678829 37 H 6.461417 5.534674 7.555055 6.775410 7.690719 38 H 6.962047 5.267228 7.824839 6.357189 7.560738 39 H 8.745062 6.945561 9.631544 8.025172 9.310949 40 H 11.157775 10.230831 12.393543 11.562806 12.578044 41 H 11.162454 9.422368 12.094523 10.502162 11.793651 42 H 9.287868 8.600816 10.443805 9.836315 10.691864 43 H 2.916096 4.304238 4.246767 5.302409 5.276883 44 H 9.947209 8.448627 10.720555 9.341116 10.442386 45 H 1.084503 3.404051 2.133949 3.875354 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150579 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398677 3.329162 0.000000 34 H 9.946929 2.562137 1.782539 0.000000 35 H 8.226907 3.061649 4.269611 4.699687 0.000000 36 H 9.963401 2.502392 4.747984 4.521840 1.777480 37 H 9.003321 2.488094 4.909167 4.831489 1.774752 38 H 8.741214 4.038719 2.568022 3.507106 3.450682 39 H 10.467940 4.301059 4.513788 4.670721 3.444617 40 H 13.943085 4.520720 6.127510 4.696251 6.453733 41 H 12.943866 5.785756 6.577202 6.217350 5.484679 42 H 12.000907 4.678449 3.636441 2.534653 6.707203 43 H 6.618947 5.166569 4.632184 5.206721 5.932624 44 H 11.473234 6.864994 4.778306 5.186491 7.124833 45 H 4.587351 6.825785 5.997246 7.007008 6.639255 46 H 4.600699 5.592639 4.468050 5.939781 3.822152 47 H 2.674358 8.951042 7.786896 9.075437 8.139006 48 H 2.673182 8.068011 6.701617 8.300823 6.074255 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963811 4.801231 0.000000 39 H 3.095567 4.632686 2.389879 0.000000 40 H 4.975490 6.200918 5.988355 4.955791 0.000000 41 H 4.460488 6.230148 4.724755 2.501794 4.297666 42 H 6.205254 6.991505 4.582172 5.346257 4.212575 43 H 6.842709 5.654937 6.600626 8.272143 9.365419 44 H 7.148544 8.296907 3.768053 4.598919 6.604857 45 H 7.950785 6.661111 7.482121 9.248875 11.196751 46 H 5.533404 4.945396 4.345921 5.923671 9.468853 47 H 9.688994 8.460559 8.859110 10.691149 13.301390 48 H 7.840504 7.199163 6.449683 8.003793 11.902856 41 42 43 44 45 41 H 0.000000 42 H 6.127916 0.000000 43 H 10.431210 7.513224 0.000000 44 H 5.502947 4.168880 9.341034 0.000000 45 H 11.600610 9.310723 2.267076 10.393035 0.000000 46 H 8.400490 8.022766 4.774060 7.655236 4.295411 47 H 13.147657 11.271485 4.702738 11.667843 2.461254 48 H 10.446542 10.255971 6.322282 9.330762 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894071 0.0617386 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6595799661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-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 2.11D-15 for 2356 2249. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000000882 -0.000002815 -0.000001629 2 9 0.000000671 -0.000002443 -0.000000010 3 9 0.000000011 0.000001316 0.000000714 4 8 -0.000000225 0.000001469 0.000000911 5 7 0.000000679 -0.000001075 0.000003313 6 7 -0.000000026 0.000000170 -0.000001681 7 7 -0.000000079 0.000001126 0.000004653 8 7 0.000000561 -0.000000549 0.000006234 9 7 -0.000000355 0.000002865 -0.000001144 10 6 -0.000000284 0.000000142 -0.000000065 11 6 0.000000369 -0.000000656 -0.000001624 12 6 0.000000036 -0.000001750 0.000001640 13 6 0.000000495 0.000000406 0.000000787 14 6 -0.000000022 0.000001283 -0.000002616 15 6 0.000000293 -0.000001497 -0.000001841 16 6 -0.000000307 -0.000000928 -0.000000060 17 6 -0.000000641 0.000001872 0.000000330 18 6 0.000000741 -0.000001095 -0.000001788 19 6 0.000000260 -0.000000626 0.000000393 20 6 -0.000000463 0.000002294 0.000000899 21 6 -0.000000953 -0.000002467 0.000003439 22 6 0.000000446 -0.000003006 -0.000002262 23 6 -0.000000527 0.000000966 0.000000364 24 6 0.000000008 -0.000000193 -0.000001602 25 6 -0.000000816 -0.000000924 0.000003857 26 6 -0.000000002 -0.000001227 -0.000001941 27 6 -0.000000124 0.000001159 -0.000000723 28 6 0.000000496 -0.000000253 -0.000001868 29 6 -0.000000593 0.000002180 -0.000001271 30 6 -0.000000347 0.000001253 -0.000001135 31 6 -0.000000288 0.000001948 -0.000001224 32 1 0.000000285 -0.000001350 -0.000001938 33 1 0.000000210 -0.000001496 0.000001409 34 1 0.000000591 -0.000002523 0.000001150 35 1 -0.000000267 0.000001966 -0.000002446 36 1 -0.000000163 0.000001460 -0.000002703 37 1 0.000000127 0.000000649 -0.000003989 38 1 -0.000000440 0.000001451 0.000001827 39 1 -0.000000725 0.000002890 0.000000730 40 1 0.000000262 -0.000001577 -0.000000038 41 1 -0.000000725 0.000003474 0.000001031 42 1 0.000000622 -0.000003184 0.000003492 43 1 0.000000835 -0.000003810 -0.000001915 44 1 -0.000000560 0.000001101 0.000006261 45 1 0.000000679 -0.000002303 -0.000002485 46 1 -0.000000364 0.000001929 -0.000000758 47 1 0.000000338 -0.000000955 -0.000002202 48 1 -0.000000600 0.000003334 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000001733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000766 RMS 0.000000128 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= 3.68D-11 DEPred=-2.42D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.33328793D-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: 0.26504 0.73496 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29673 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53299 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09781 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 -0.00000 0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94882 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 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A36 1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11381 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 -0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 -0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10964 -0.00000 -0.00000 -0.00000 -0.00000 2.10963 A59 2.25226 0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 0.00000 0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 -0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08540 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 0.00000 -0.00000 0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 0.00000 -0.00000 0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 -0.00000 0.00000 2.09990 A71 2.07696 -0.00000 -0.00000 0.00000 -0.00000 2.07696 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 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0.00000 0.00001 0.00000 0.00001 -0.00406 D25 3.13231 -0.00000 -0.00000 -0.00000 -0.00000 3.13231 D26 0.01600 0.00000 0.00001 0.00000 0.00001 0.01600 D27 -3.13318 0.00000 0.00000 0.00000 0.00000 -3.13318 D28 -0.00731 -0.00000 -0.00001 -0.00000 -0.00001 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D30 -0.92888 -0.00000 -0.00000 0.00000 -0.00000 -0.92888 D31 1.22447 -0.00000 -0.00000 0.00000 -0.00000 1.22447 D32 -3.00921 -0.00000 -0.00000 0.00000 -0.00000 -3.00921 D33 -2.99496 -0.00000 -0.00000 0.00000 0.00000 -2.99496 D34 -0.84162 0.00000 -0.00000 0.00000 0.00000 -0.84162 D35 1.20789 -0.00000 -0.00000 0.00000 0.00000 1.20789 D36 1.16506 0.00000 -0.00000 0.00000 -0.00000 1.16506 D37 -2.96478 0.00000 -0.00000 0.00000 -0.00000 -2.96478 D38 -0.91527 0.00000 -0.00000 0.00000 -0.00000 -0.91527 D39 1.29053 0.00000 0.00000 0.00000 0.00000 1.29053 D40 -0.78990 0.00000 0.00001 0.00000 0.00001 -0.78989 D41 -2.90118 0.00000 0.00001 0.00000 0.00001 -2.90117 D42 -2.94490 0.00000 0.00000 0.00000 0.00000 -2.94490 D43 1.25785 0.00000 0.00001 0.00000 0.00001 1.25786 D44 -0.85342 0.00000 0.00000 0.00000 0.00001 -0.85342 D45 -0.83210 -0.00000 0.00000 0.00000 0.00000 -0.83210 D46 -2.91253 -0.00000 0.00001 0.00000 0.00001 -2.91253 D47 1.25938 -0.00000 0.00001 0.00000 0.00001 1.25938 D48 -3.04268 -0.00000 0.00000 0.00000 0.00000 -3.04268 D49 0.10015 -0.00000 0.00000 0.00000 0.00000 0.10015 D50 1.18218 -0.00000 0.00000 0.00000 0.00000 1.18218 D51 -1.95817 -0.00000 0.00000 0.00000 0.00000 -1.95817 D52 -0.93663 0.00000 0.00000 0.00000 0.00000 -0.93663 D53 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 D54 1.10610 -0.00000 -0.00000 -0.00000 -0.00000 1.10610 D55 -0.99505 -0.00000 -0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08736 -0.00000 -0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 0.00000 -0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 0.00000 -0.00000 -0.00000 -0.00000 3.11899 D59 1.02667 0.00000 -0.00000 -0.00000 -0.00000 1.02667 D60 -3.12888 -0.00000 -0.00000 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0.00000 -0.00000 -0.00401 D79 0.00300 0.00000 0.00000 -0.00000 0.00000 0.00300 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 -0.00000 0.00000 -0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 0.00000 0.00000 -0.00000 0.00000 -0.00701 D85 0.00517 -0.00000 -0.00000 -0.00000 -0.00000 0.00516 D86 -3.12663 0.00000 -0.00000 0.00000 -0.00000 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00710 -0.00000 -0.00000 -0.00000 -0.00000 0.00710 D89 -2.95707 -0.00000 -0.00005 0.00000 -0.00004 -2.95711 D90 0.18460 -0.00000 -0.00005 0.00000 -0.00004 0.18455 D91 0.19268 -0.00000 -0.00005 0.00001 -0.00004 0.19264 D92 -2.94884 -0.00000 -0.00005 0.00001 -0.00004 -2.94889 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 -0.00219 -0.00000 -0.00000 0.00000 -0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 -0.00000 0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 0.00000 -0.00000 0.02108 D103 0.00805 0.00000 -0.00000 0.00000 -0.00000 0.00805 D104 -3.12058 -0.00000 -0.00000 0.00000 -0.00000 -3.12058 D105 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 -0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 -0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 -0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 -0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 -0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000174 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.290577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550556 2.613070 2 9 0 -3.555509 -0.924495 1.740373 3 9 0 -6.938735 -0.986776 -1.491336 4 8 0 -0.783484 0.306937 -1.221743 5 7 0 -2.203945 2.004666 0.784555 6 7 0 1.569244 -1.036891 0.238652 7 7 0 -1.994795 2.742637 -0.325225 8 7 0 -3.829917 3.466268 0.764808 9 7 0 8.696934 0.780169 -1.731242 10 6 0 -1.506685 -0.179441 -0.116630 11 6 0 -0.867546 -1.537788 0.291040 12 6 0 -1.387873 0.834096 1.047021 13 6 0 -2.976269 -0.397500 -0.489793 14 6 0 -0.783493 -2.491107 -0.903672 15 6 0 0.498765 -1.349435 0.899630 16 6 0 -3.934638 -0.764447 0.453130 17 6 0 -3.420280 -0.237473 -1.803048 18 6 0 2.669161 -0.932603 1.066610 19 6 0 -5.270055 -0.968573 0.152854 20 6 0 -4.752033 -0.433275 -2.158135 21 6 0 -3.306798 2.438562 1.412961 22 6 0 2.416283 -1.173647 2.389637 23 6 0 -5.651809 -0.795558 -1.168967 24 6 0 3.973954 -0.574157 0.479411 25 6 0 -2.993645 3.608030 -0.292553 26 6 0 5.158129 -0.666393 1.223089 27 6 0 4.034354 -0.132042 -0.848481 28 6 0 6.375399 -0.316921 0.660535 29 6 0 5.247175 0.218439 -1.422416 30 6 0 6.421056 0.127670 -0.666452 31 6 0 7.681725 0.489088 -1.256170 32 1 0 -1.519434 -1.969352 1.057734 33 1 0 -0.343564 1.144353 1.131952 34 1 0 -1.718984 0.407368 1.993647 35 1 0 -0.125215 -2.073258 -1.666059 36 1 0 -1.773567 -2.651017 -1.336573 37 1 0 -0.383517 -3.455329 -0.583053 38 1 0 -1.026600 1.241777 -1.341644 39 1 0 -2.695068 0.039482 -2.559113 40 1 0 -5.980301 -1.249145 0.920335 41 1 0 -5.093595 -0.310064 -3.178666 42 1 0 -3.674871 1.985498 2.323024 43 1 0 3.095588 -1.143307 3.228600 44 1 0 -3.115189 4.364808 -1.054135 45 1 0 5.135387 -1.024899 2.246369 46 1 0 3.117506 -0.064845 -1.422010 47 1 0 7.289595 -0.391498 1.238422 48 1 0 5.290849 0.562759 -2.449563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531222 4.239656 6.295513 0.000000 5 N 4.975506 3.364565 6.045382 2.987512 0.000000 6 N 2.561245 5.341431 8.682227 3.077979 4.877093 7 N 5.885786 4.488917 6.301656 2.864202 1.349057 8 N 7.045052 4.506199 5.880862 4.817521 2.186425 9 N 9.345236 12.848360 15.737020 9.505886 11.254235 10 C 3.802579 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569799 2.876113 6.369529 2.406340 1.450895 13 C 4.990129 2.363660 4.129343 2.416669 2.826809 14 C 3.953231 4.138759 6.363597 2.816065 5.007971 15 C 1.744558 4.162278 7.820783 2.981268 4.309047 16 C 5.225258 1.351425 3.585384 3.725968 3.282244 17 C 6.219611 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261033 9.942720 4.323630 5.696865 19 C 6.536645 2.337056 2.342688 4.862691 4.317433 20 C 7.373750 4.107473 2.352159 4.144167 4.593009 21 C 5.820239 3.388098 5.775712 4.225234 1.341433 22 C 1.715279 6.012148 10.129819 5.047049 5.833050 23 C 7.480529 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642353 11.096885 5.128690 6.701483 25 C 7.009124 4.999226 6.173577 4.079880 2.086759 26 C 4.698481 8.732794 12.401809 6.498257 7.843916 27 C 4.972887 8.058298 11.025086 4.852174 6.793284 28 C 6.073749 10.007903 13.503533 7.428443 8.888773 29 C 6.290309 9.423204 12.245558 6.034646 7.973740 30 C 6.755955 10.316574 13.431546 7.228131 8.945345 31 C 8.189651 11.715499 14.696643 8.467238 10.207253 32 H 2.789401 2.388163 6.068940 3.304411 4.041782 33 H 3.266419 3.868707 7.410778 2.536666 2.078904 34 H 3.217476 2.282724 6.429195 3.350221 2.061178 35 H 4.400463 4.968939 6.901813 2.509196 5.191926 36 H 4.818617 3.952695 5.428868 3.121369 5.134179 37 H 3.891814 4.675999 7.063258 3.836997 5.915730 38 H 5.159589 4.537283 6.319983 0.973348 2.547325 39 H 6.418937 4.489454 4.494670 2.348243 3.909382 40 H 6.954113 2.580209 2.608369 5.832392 4.986640 41 H 8.326052 5.190393 2.590282 4.773605 5.423576 42 H 5.677794 2.970149 5.834087 4.872685 2.128585 43 H 2.451421 6.819075 11.090083 6.079141 6.630848 44 H 7.964975 5.998323 6.591669 4.683082 3.127525 45 H 4.424148 8.706192 12.639474 6.988177 8.073473 46 H 4.904784 7.434299 10.098651 3.923780 6.121246 47 H 6.774657 10.869789 14.500045 8.468460 9.801780 48 H 7.116452 9.900784 12.364545 6.202459 8.289183 6 7 8 9 10 6 N 0.000000 7 N 5.225434 0.000000 8 N 7.050263 2.253771 0.000000 9 N 7.614865 10.960896 13.052486 0.000000 10 C 3.212908 2.969900 4.411977 10.375051 0.000000 11 C 2.488290 4.469061 5.834438 10.046981 1.555570 12 C 3.591461 2.427744 3.601604 10.460640 1.547727 13 C 4.647702 3.294060 4.151077 11.797956 1.531821 14 C 2.992494 5.403141 6.896002 10.063033 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534463 16 C 5.514793 4.082703 4.243472 12.911776 2.561604 17 C 5.450042 3.618981 4.525416 12.160084 2.551318 18 C 1.380655 6.098941 7.853608 6.862625 4.405110 19 C 6.840178 4.972823 4.702798 14.201574 3.854647 20 C 6.787302 4.587846 4.959873 13.510344 3.842455 21 C 6.101930 2.198886 1.322852 12.519020 3.526187 22 C 2.315797 6.493487 7.948830 7.761805 4.760199 23 C 7.360926 5.157952 5.022144 14.445951 4.320771 24 C 2.460633 6.875647 8.792433 5.387739 5.527066 25 C 6.532796 1.321996 1.355529 12.113475 4.072707 26 C 3.739851 8.073605 9.903226 4.831538 6.815550 27 C 2.842073 6.699867 8.797573 4.832293 5.589362 28 C 4.878060 8.966201 10.884478 3.509093 7.921498 29 C 4.226367 7.747357 9.885643 3.508811 6.890429 30 C 5.071045 8.819356 10.875532 2.595988 7.952717 31 C 6.474993 9.978987 12.060922 1.158047 9.282907 32 H 3.328710 4.933699 5.913553 10.941318 2.140812 33 H 3.035563 2.721110 4.204847 9.490054 2.159684 34 H 3.997291 3.302533 3.914455 11.068204 2.200610 35 H 2.751939 5.337229 7.093679 9.272357 2.809935 36 H 4.032508 5.492110 6.787161 11.025435 2.769147 37 H 3.215170 6.409171 7.848752 10.085255 3.494352 38 H 3.798429 2.055016 4.152600 9.742279 1.936750 39 H 5.212525 3.575987 4.907056 11.446034 2.725052 40 H 7.583229 5.776676 5.184926 15.052249 4.715167 41 H 7.523281 5.202275 5.604334 13.909075 4.717950 42 H 6.401576 3.226319 2.155170 13.074840 3.916619 43 H 3.358696 7.324086 8.676467 7.724952 5.770660 44 H 7.265917 2.101911 2.150991 12.362619 4.910845 45 H 4.092487 8.464450 10.136186 5.635981 7.100400 46 H 2.469775 5.934688 8.094296 5.651521 4.806277 47 H 5.842815 9.923089 11.779228 3.488884 8.902565 48 H 4.861659 7.895903 10.097074 3.487789 7.224950 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507537 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393638 3.840832 4.494068 17 C 3.548588 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425058 5.880442 4.269868 2.216359 19 C 4.441304 4.372698 2.449607 4.854235 5.829410 20 C 4.723096 4.816308 2.436797 4.643022 6.144929 21 C 4.797917 2.527943 3.431176 6.002957 5.393954 22 C 3.914108 4.506135 6.162235 4.777045 2.434727 23 C 5.056846 5.074201 2.788950 5.161954 6.512713 24 C 4.940059 5.572660 7.019697 5.312336 3.585327 25 C 5.598242 3.473855 4.010420 6.515958 6.180186 26 C 6.159286 6.718081 8.317133 6.569290 4.720259 27 C 5.225251 5.824680 7.024810 5.364689 4.127751 28 C 7.354406 7.857646 9.422496 7.643531 5.971438 29 C 6.588632 7.106407 8.299048 6.631719 5.513395 30 C 7.537523 8.025858 9.413646 7.669407 6.301427 31 C 8.921441 9.363831 10.722229 8.981411 7.721564 32 H 1.095001 2.806554 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721663 1.089878 2.897595 4.203660 3.033421 35 H 2.160560 4.172268 3.510025 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766344 3.750257 39 H 3.735102 3.917189 2.133568 3.577497 4.908418 40 H 5.159417 5.044436 3.426072 5.645909 6.479876 41 H 5.604075 5.735670 3.423559 5.339431 6.999092 42 H 4.942021 2.860816 3.752155 6.229898 5.528749 43 H 4.948869 5.363845 7.158919 5.825762 3.494292 44 H 6.457711 4.456950 4.797640 7.243136 7.037786 45 H 6.334159 6.888194 8.583657 6.863357 4.839141 46 H 4.580911 5.215616 6.173636 4.623118 3.728001 47 H 8.291590 8.765681 10.410318 8.612298 6.866425 48 H 7.060384 7.543544 8.550323 6.972339 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767528 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402164 4.185302 6.869992 4.129264 4.805089 22 C 6.652196 7.247103 1.368375 8.007812 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745816 1.475049 9.258180 9.116980 25 C 4.534320 4.153493 7.384581 5.130860 4.785861 26 C 9.125835 9.106623 2.508050 10.487313 10.473697 27 C 8.099319 7.516242 2.484396 9.395450 8.888562 28 C 10.321829 10.101034 3.778910 11.674715 11.479467 29 C 9.422815 8.687780 3.763815 10.700589 10.047396 30 C 10.454174 9.913480 4.266661 11.770943 11.286173 31 C 11.808173 11.139187 5.704587 13.109490 12.500505 32 H 2.765964 3.846648 4.315004 3.985916 4.811553 33 H 4.123121 4.471001 3.659854 5.449165 5.722602 34 H 2.942017 4.210122 4.680890 4.229875 5.209929 35 H 4.551446 3.774431 4.071500 5.567599 4.933470 36 H 3.381186 2.958793 5.335361 4.156253 3.803235 37 H 4.574384 4.589653 4.290032 5.532067 5.540543 38 H 3.962680 2.851452 4.917953 5.012592 4.165490 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413395 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335592 4.693708 7.095113 3.997598 5.204953 43 H 7.567750 8.282183 2.213693 8.914860 9.544957 44 H 5.408567 4.672788 8.125197 5.877519 5.188418 45 H 9.249264 9.498277 2.735438 10.614104 10.840237 46 H 7.330644 6.551156 2.673434 8.581847 7.912475 47 H 11.257850 11.134437 4.655182 12.619678 12.511560 48 H 9.762004 8.771666 4.633878 10.984090 10.096360 21 22 23 24 25 21 C 0.000000 22 C 6.837807 0.000000 23 C 4.756569 8.826138 0.000000 24 C 7.934566 2.536669 9.768391 0.000000 25 C 2.091530 7.702331 5.217807 8.162968 0.000000 26 C 9.018414 3.022559 11.072189 1.401370 9.328413 27 C 8.100286 3.766763 9.714150 1.400860 7.980600 28 C 10.094739 4.404358 12.174970 2.421965 10.202578 29 C 9.281097 4.948091 10.948985 2.422034 8.982040 30 C 10.212508 5.203010 12.118537 2.791751 10.044367 31 C 11.474856 6.616757 13.395560 4.229693 11.163327 32 H 4.769755 4.230483 4.838647 5.697222 5.924843 33 H 3.245719 3.817283 6.102043 4.692553 3.888682 34 H 2.642745 4.444868 5.188089 5.972088 4.134696 35 H 6.321341 4.870029 5.694107 4.863489 6.510871 36 H 5.984526 5.798458 4.302508 6.375354 6.461752 37 H 6.875143 4.677803 5.930647 5.330809 7.535794 38 H 3.770867 5.622293 5.056985 5.623113 3.251001 39 H 4.680509 7.217182 3.372257 7.354252 4.238039 40 H 4.581428 8.524504 2.163060 9.986852 5.829524 41 H 5.641864 9.388826 2.141541 9.781192 5.300085 42 H 1.081185 6.861981 4.882269 8.273769 3.152447 43 H 7.557571 1.079923 9.796758 2.941683 8.488374 44 H 3.135873 8.551680 5.751261 8.775026 1.080506 45 H 9.163002 2.726935 11.317274 2.161999 9.694912 46 H 7.454917 4.031106 8.803343 2.146696 7.218854 47 H 10.969195 5.068157 13.169613 3.406309 11.139350 48 H 9.610268 5.890339 11.100752 3.406711 9.086210 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455182 1.437942 32 H 6.805505 6.152555 8.075685 7.531572 8.391764 33 H 5.792732 4.971667 6.892171 6.215986 7.073047 34 H 7.002957 6.439686 8.235339 7.760963 8.568233 35 H 6.183863 4.662485 7.124306 5.845837 6.978321 36 H 7.651080 6.349443 8.708736 7.584983 8.678826 37 H 6.461436 5.534643 7.555068 6.775381 7.690712 38 H 6.962029 5.267243 7.824823 6.357201 7.560735 39 H 8.745056 6.945560 9.631538 8.025168 9.310943 40 H 11.157772 10.230833 12.393541 11.562807 12.578043 41 H 11.162449 9.422363 12.094517 10.502155 11.793644 42 H 9.287856 8.600847 10.443798 9.836347 10.691877 43 H 2.916093 4.304245 4.246767 5.302417 5.276888 44 H 9.947187 8.448664 10.720537 9.341153 10.442395 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398676 3.329165 0.000000 34 H 9.946925 2.562138 1.782539 0.000000 35 H 8.226903 3.061649 4.269609 4.699687 0.000000 36 H 9.963397 2.502391 4.747985 4.521843 1.777480 37 H 9.003312 2.488095 4.909166 4.831488 1.774752 38 H 8.741211 4.038719 2.568016 3.507107 3.450681 39 H 10.467933 4.301060 4.513787 4.670729 3.444613 40 H 13.943083 4.520720 6.127512 4.696260 6.453730 41 H 12.943857 5.785754 6.577199 6.217358 5.484673 42 H 12.000922 4.678429 3.636451 2.534655 6.707186 43 H 6.618952 5.166569 4.632180 5.206707 5.932627 44 H 11.473245 6.864984 4.778306 5.186492 7.124822 45 H 4.587350 6.825796 5.997206 7.006971 6.639283 46 H 4.600700 5.592629 4.468097 5.939810 3.822109 47 H 2.674357 8.951048 7.786867 9.075408 8.139025 48 H 2.673182 8.068004 6.701650 8.300845 6.074225 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963815 4.801231 0.000000 39 H 3.095570 4.632686 2.389880 0.000000 40 H 4.975489 6.200921 5.988354 4.955792 0.000000 41 H 4.460488 6.230147 4.724755 2.501792 4.297665 42 H 6.205230 6.991487 4.582166 5.346238 4.212536 43 H 6.842709 5.654937 6.600620 8.272140 9.365418 44 H 7.148533 8.296896 3.768048 4.598903 6.604836 45 H 7.950810 6.661150 7.482095 9.248869 11.196748 46 H 5.533370 4.945340 4.345957 5.923673 9.468856 47 H 9.689011 8.460583 8.859087 10.691141 13.301386 48 H 7.840477 7.199119 6.449706 8.003792 11.902858 41 42 43 44 45 41 H 0.000000 42 H 6.127885 0.000000 43 H 10.431207 7.513228 0.000000 44 H 5.502923 4.168881 9.341033 0.000000 45 H 11.600606 9.310693 2.267063 10.392991 0.000000 46 H 8.400486 8.022816 4.774069 7.655302 4.295411 47 H 13.147650 11.271467 4.702735 11.667809 2.461253 48 H 10.446535 10.256018 6.322292 9.330823 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6608353539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 74. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000736 -0.000003165 -0.000001979 2 9 0.000000505 -0.000002413 -0.000000151 3 9 -0.000000293 0.000001275 0.000000634 4 8 -0.000000300 0.000001421 0.000000640 5 7 0.000000157 -0.000001135 0.000003061 6 7 0.000000266 -0.000000144 -0.000001485 7 7 -0.000000366 0.000000178 0.000004044 8 7 0.000000006 -0.000001117 0.000005283 9 7 -0.000000564 0.000002739 -0.000001069 10 6 -0.000000091 0.000000015 0.000000309 11 6 0.000000216 -0.000000442 -0.000001558 12 6 0.000000141 -0.000001380 0.000001502 13 6 -0.000000080 0.000000336 0.000000326 14 6 -0.000000043 0.000001018 -0.000002728 15 6 0.000000276 -0.000001125 -0.000001629 16 6 0.000000187 -0.000000884 0.000000172 17 6 -0.000000402 0.000001912 0.000000686 18 6 0.000000375 -0.000001129 -0.000001672 19 6 0.000000122 -0.000000606 0.000000272 20 6 -0.000000504 0.000002255 0.000000746 21 6 0.000000152 -0.000002045 0.000003848 22 6 0.000000718 -0.000002738 -0.000002119 23 6 -0.000000260 0.000001001 0.000000500 24 6 0.000000107 -0.000000327 -0.000001565 25 6 -0.000000399 0.000000058 0.000005252 26 6 0.000000265 -0.000001141 -0.000002064 27 6 -0.000000208 0.000001306 -0.000000963 28 6 0.000000152 -0.000000470 -0.000001610 29 6 -0.000000668 0.000002149 -0.000001071 30 6 -0.000000399 0.000001208 -0.000001200 31 6 0.000000161 0.000002234 -0.000001451 32 1 0.000000396 -0.000001424 -0.000001917 33 1 0.000000198 -0.000001448 0.000001574 34 1 0.000000481 -0.000002583 0.000001038 35 1 -0.000000248 0.000002013 -0.000002414 36 1 -0.000000155 0.000001480 -0.000002705 37 1 0.000000111 0.000000657 -0.000004022 38 1 -0.000000438 0.000001545 0.000001877 39 1 -0.000000659 0.000002902 0.000000814 40 1 0.000000305 -0.000001597 0.000000066 41 1 -0.000000769 0.000003478 0.000000995 42 1 0.000000426 -0.000003150 0.000003503 43 1 0.000000877 -0.000003748 -0.000002052 44 1 -0.000000595 0.000001034 0.000006225 45 1 0.000000656 -0.000002408 -0.000002447 46 1 -0.000000317 0.000001989 -0.000000738 47 1 0.000000386 -0.000001013 -0.000002209 48 1 -0.000000619 0.000003428 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 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 0.000000503 RMS 0.000000063 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -2.36D-11 DEPred=-8.29D-11 R= 2.85D-01 Trust test= 2.85D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-6.73441440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69290 0.30710 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 -0.00000 -0.00000 0.00000 0.00000 2.61872 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 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 -0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 -0.00000 0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92931 0.00000 -0.00000 0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 -0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 -0.00000 0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 0.00000 -0.00000 0.00000 1.89920 A23 1.87773 0.00000 -0.00000 0.00000 0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 -0.00000 0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 -0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91788 0.00000 -0.00000 0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 -0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 -0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 -0.00000 0.00000 1.89555 A36 1.98878 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3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 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 0.000089 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.478824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550559 2.613070 2 9 0 -3.555507 -0.924488 1.740377 3 9 0 -6.938737 -0.986779 -1.491329 4 8 0 -0.783485 0.306932 -1.221748 5 7 0 -2.203942 2.004668 0.784547 6 7 0 1.569243 -1.036891 0.238653 7 7 0 -1.994794 2.742634 -0.325236 8 7 0 -3.829910 3.466274 0.764800 9 7 0 8.696933 0.780179 -1.731236 10 6 0 -1.506685 -0.179443 -0.116632 11 6 0 -0.867547 -1.537789 0.291041 12 6 0 -1.387871 0.834098 1.047016 13 6 0 -2.976269 -0.397502 -0.489793 14 6 0 -0.783494 -2.491111 -0.903669 15 6 0 0.498765 -1.349436 0.899631 16 6 0 -3.934638 -0.764444 0.453134 17 6 0 -3.420282 -0.237480 -1.803048 18 6 0 2.669160 -0.932604 1.066611 19 6 0 -5.270055 -0.968571 0.152859 20 6 0 -4.752035 -0.433282 -2.158132 21 6 0 -3.306791 2.438568 1.412955 22 6 0 2.416283 -1.173649 2.389638 23 6 0 -5.651810 -0.795560 -1.168961 24 6 0 3.973952 -0.574157 0.479412 25 6 0 -2.993642 3.608029 -0.292565 26 6 0 5.158131 -0.666415 1.223083 27 6 0 4.034350 -0.132018 -0.848471 28 6 0 6.375400 -0.316940 0.660530 29 6 0 5.247171 0.218467 -1.422405 30 6 0 6.421055 0.127675 -0.666448 31 6 0 7.681724 0.489096 -1.256165 32 1 0 -1.519435 -1.969351 1.057736 33 1 0 -0.343562 1.144353 1.131945 34 1 0 -1.718981 0.407372 1.993644 35 1 0 -0.125215 -2.073264 -1.666057 36 1 0 -1.773569 -2.651021 -1.336570 37 1 0 -0.383519 -3.455333 -0.583048 38 1 0 -1.026601 1.241771 -1.341651 39 1 0 -2.695071 0.039472 -2.559114 40 1 0 -5.980300 -1.249139 0.920342 41 1 0 -5.093599 -0.310075 -3.178663 42 1 0 -3.674863 1.985508 2.323021 43 1 0 3.095588 -1.143309 3.228600 44 1 0 -3.115185 4.364805 -1.054149 45 1 0 5.135390 -1.024942 2.246357 46 1 0 3.117500 -0.064803 -1.421996 47 1 0 7.289598 -0.391535 1.238412 48 1 0 5.290842 0.562806 -2.449547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531225 4.239656 6.295513 0.000000 5 N 4.975510 3.364564 6.045382 2.987512 0.000000 6 N 2.561245 5.341430 8.682227 3.077979 4.877090 7 N 5.885790 4.488916 6.301656 2.864201 1.349057 8 N 7.045056 4.506200 5.880867 4.817522 2.186425 9 N 9.345236 12.848357 15.737023 9.505886 11.254227 10 C 3.802581 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351362 2.387172 3.818180 12 C 3.569803 2.876112 6.369529 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826809 14 C 3.953229 4.138760 6.363597 2.816064 5.007971 15 C 1.744557 4.162277 7.820783 2.981269 4.309046 16 C 5.225257 1.351425 3.585384 3.725968 3.282244 17 C 6.219612 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261031 9.942720 4.323632 5.696863 19 C 6.536644 2.337056 2.342688 4.862691 4.317433 20 C 7.373749 4.107473 2.352159 4.144168 4.593010 21 C 5.820242 3.388099 5.775716 4.225235 1.341433 22 C 1.715280 6.012146 10.129818 5.047052 5.833052 23 C 7.480528 3.588225 1.340398 4.991880 4.852347 24 C 3.981054 7.642351 11.096886 5.128691 6.701479 25 C 7.009129 4.999226 6.173579 4.079880 2.086759 26 C 4.698480 8.732793 12.401809 6.498261 7.843922 27 C 4.972886 8.058292 11.025086 4.852169 6.793266 28 C 6.073749 10.007902 13.503534 7.428447 8.888777 29 C 6.290308 9.423198 12.245559 6.034641 7.973721 30 C 6.755954 10.316571 13.431548 7.228131 8.945337 31 C 8.189651 11.715496 14.696645 8.467238 10.207245 32 H 2.789400 2.388163 6.068938 3.304411 4.041783 33 H 3.266424 3.868706 7.410778 2.536666 2.078904 34 H 3.217479 2.282723 6.429195 3.350222 2.061178 35 H 4.400461 4.968941 6.901816 2.509195 5.191926 36 H 4.818616 3.952698 5.428869 3.121367 5.134179 37 H 3.891811 4.676000 7.063258 3.836996 5.915730 38 H 5.159594 4.537283 6.319983 0.973348 2.547324 39 H 6.418938 4.489454 4.494670 2.348243 3.909383 40 H 6.954111 2.580209 2.608369 5.832392 4.986640 41 H 8.326052 5.190393 2.590282 4.773605 5.423577 42 H 5.677797 2.970152 5.834092 4.872686 2.128586 43 H 2.451422 6.819073 11.090082 6.079145 6.630850 44 H 7.964979 5.998323 6.591670 4.683081 3.127525 45 H 4.424148 8.706193 12.639474 6.988184 8.073488 46 H 4.904783 7.434291 10.098651 3.923770 6.121216 47 H 6.774657 10.869789 14.500046 8.468466 9.801790 48 H 7.116451 9.900777 12.364546 6.202452 8.289156 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050260 2.253771 0.000000 9 N 7.614865 10.960889 13.052475 0.000000 10 C 3.212908 2.969899 4.411978 10.375049 0.000000 11 C 2.488290 4.469060 5.834439 10.046982 1.555570 12 C 3.591458 2.427744 3.601604 10.460634 1.547726 13 C 4.647702 3.294058 4.151080 11.797956 1.531821 14 C 2.992496 5.403139 6.896004 10.063037 2.546810 15 C 1.296341 4.946026 6.476625 8.869424 2.534463 16 C 5.514792 4.082701 4.243475 12.911775 2.561604 17 C 5.450042 3.618980 4.525420 12.160086 2.551318 18 C 1.380655 6.098941 7.853606 6.862625 4.405110 19 C 6.840178 4.972822 4.702801 14.201574 3.854647 20 C 6.787303 4.587846 4.959877 13.510347 3.842455 21 C 6.101927 2.198886 1.322852 12.519009 3.526188 22 C 2.315797 6.493490 7.948830 7.761805 4.760200 23 C 7.360926 5.157951 5.022149 14.445953 4.320771 24 C 2.460633 6.875645 8.792428 5.387740 5.527065 25 C 6.532793 1.321996 1.355529 12.113466 4.072707 26 C 3.739849 8.073614 9.903233 4.831538 6.815552 27 C 2.842074 6.699848 8.797552 4.832293 5.589357 28 C 4.878059 8.966207 10.884481 3.509093 7.921499 29 C 4.226368 7.747338 9.885621 3.508812 6.890424 30 C 5.071045 8.819350 10.875522 2.595989 7.952715 31 C 6.474993 9.978980 12.060912 1.158047 9.282905 32 H 3.328711 4.933699 5.913554 10.941319 2.140811 33 H 3.035559 2.721111 4.204847 9.490046 2.159684 34 H 3.997287 3.302533 3.914455 11.068197 2.200610 35 H 2.751940 5.337227 7.093681 9.272361 2.809935 36 H 4.032509 5.492107 6.787163 11.025439 2.769146 37 H 3.215172 6.409170 7.848754 10.085262 3.494352 38 H 3.798429 2.055014 4.152600 9.742277 1.936750 39 H 5.212526 3.575987 4.907059 11.446038 2.725052 40 H 7.583229 5.776675 5.184929 15.052248 4.715167 41 H 7.523282 5.202275 5.604339 13.909079 4.717950 42 H 6.401572 3.226319 2.155171 13.074829 3.916620 43 H 3.358696 7.324089 8.676467 7.724950 5.770661 44 H 7.265915 2.101911 2.150991 12.362610 4.910845 45 H 4.092484 8.464469 10.136204 5.635982 7.100404 46 H 2.469778 5.934655 8.094262 5.651522 4.806267 47 H 5.842814 9.923102 11.779238 3.488884 8.902568 48 H 4.861661 7.895874 10.097042 3.487790 7.224943 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507537 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393638 3.840833 4.494067 17 C 3.548587 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425056 5.880442 4.269868 2.216359 19 C 4.441304 4.372698 2.449608 4.854236 5.829409 20 C 4.723096 4.816309 2.436797 4.643022 6.144929 21 C 4.797918 2.527943 3.431178 6.002959 5.393954 22 C 3.914108 4.506136 6.162235 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161954 6.512713 24 C 4.940059 5.572657 7.019697 5.312337 3.585327 25 C 5.598242 3.473855 4.010421 6.515958 6.180186 26 C 6.159284 6.718085 8.317134 6.569285 4.720257 27 C 5.225253 5.824665 7.024807 5.364699 4.127752 28 C 7.354405 7.857648 9.422497 7.643527 5.971437 29 C 6.588634 7.106393 8.299045 6.631728 5.513396 30 C 7.537524 8.025852 9.413645 7.669410 6.301427 31 C 8.921442 9.363824 10.722229 8.981415 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189733 2.642436 34 H 2.721663 1.089878 2.897594 4.203661 3.033420 35 H 2.160560 4.172267 3.510027 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766343 3.750259 39 H 3.735101 3.917190 2.133568 3.577496 4.908418 40 H 5.159417 5.044436 3.426072 5.645910 6.479875 41 H 5.604074 5.735670 3.423559 5.339431 6.999092 42 H 4.942023 2.860816 3.752158 6.229901 5.528748 43 H 4.948869 5.363846 7.158919 5.825762 3.494292 44 H 6.457710 4.456950 4.797641 7.243135 7.037787 45 H 6.334155 6.888205 8.583659 6.863345 4.839138 46 H 4.580914 5.215592 6.173630 4.623136 3.728003 47 H 8.291588 8.765687 10.410320 8.612291 6.866423 48 H 7.060387 7.543524 8.550319 6.972353 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767529 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402167 4.185306 6.869989 4.129267 4.805093 22 C 6.652195 7.247104 1.368375 8.007810 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745817 1.475049 9.258179 9.116981 25 C 4.534321 4.153495 7.384581 5.130861 4.785863 26 C 9.125836 9.106625 2.508050 10.487313 10.473698 27 C 8.099315 7.516241 2.484395 9.395448 8.888562 28 C 10.321829 10.101036 3.778909 11.674716 11.479469 29 C 9.422811 8.687780 3.763815 10.700587 10.047397 30 C 10.454172 9.913481 4.266661 11.770942 11.286175 31 C 11.808172 11.139189 5.704587 13.109490 12.500507 32 H 2.765963 3.846646 4.315004 3.985914 4.811551 33 H 4.123121 4.471001 3.659851 5.449165 5.722603 34 H 2.942017 4.210122 4.680888 4.229874 5.209929 35 H 4.551448 3.774432 4.071500 5.567601 4.933472 36 H 3.381188 2.958792 5.335361 4.156255 3.803234 37 H 4.574385 4.589652 4.290033 5.532068 5.540543 38 H 3.962680 2.851452 4.917955 5.012592 4.165490 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413395 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335596 4.693712 7.095109 3.997603 5.204958 43 H 7.567749 8.282184 2.213693 8.914858 9.544957 44 H 5.408567 4.672789 8.125196 5.877519 5.188419 45 H 9.249266 9.498279 2.735437 10.614104 10.840238 46 H 7.330638 6.551154 2.673433 8.581844 7.912475 47 H 11.257851 11.134440 4.655182 12.619679 12.511563 48 H 9.761999 8.771665 4.633878 10.984088 10.096361 21 22 23 24 25 21 C 0.000000 22 C 6.837807 0.000000 23 C 4.756573 8.826138 0.000000 24 C 7.934560 2.536669 9.768391 0.000000 25 C 2.091530 7.702333 5.217809 8.162965 0.000000 26 C 9.018419 3.022559 11.072190 1.401369 9.328422 27 C 8.100266 3.766761 9.714150 1.400860 7.980579 28 C 10.094741 4.404358 12.174971 2.421965 10.202584 29 C 9.281076 4.948089 10.948985 2.422034 8.982019 30 C 10.212499 5.203009 12.118538 2.791751 10.044360 31 C 11.474846 6.616757 13.395562 4.229693 11.163319 32 H 4.769757 4.230482 4.838646 5.697222 5.924843 33 H 3.245719 3.817285 6.102044 4.692548 3.888682 34 H 2.642745 4.444867 5.188089 5.972084 4.134696 35 H 6.321342 4.870028 5.694110 4.863490 6.510871 36 H 5.984528 5.798457 4.302509 6.375355 6.461751 37 H 6.875144 4.677802 5.930647 5.330812 7.535794 38 H 3.770867 5.622296 5.056985 5.623113 3.251001 39 H 4.680512 7.217184 3.372257 7.354254 4.238041 40 H 4.581431 8.524502 2.163060 9.986850 5.829525 41 H 5.641868 9.388827 2.141541 9.781194 5.300087 42 H 1.081185 6.861980 4.882274 8.273763 3.152447 43 H 7.557570 1.079923 9.796757 2.941682 8.488376 44 H 3.135873 8.551683 5.751262 8.775023 1.080506 45 H 9.163017 2.726937 11.317275 2.161998 9.694931 46 H 7.454886 4.031103 8.803342 2.146696 7.218820 47 H 10.969203 5.068158 13.169614 3.406309 11.139364 48 H 9.610239 5.890337 11.100752 3.406711 9.086177 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721613 3.722275 2.455585 2.455183 1.437942 32 H 6.805503 6.152557 8.075683 7.531574 8.391765 33 H 5.792737 4.971648 6.892174 6.215968 7.073039 34 H 7.002960 6.439672 8.235340 7.760950 8.568226 35 H 6.183858 4.662496 7.124302 5.845847 6.978324 36 H 7.651074 6.349452 8.708733 7.584992 8.678829 37 H 6.461428 5.534658 7.555063 6.775396 7.690717 38 H 6.962036 5.267233 7.824828 6.357192 7.560733 39 H 8.745060 6.945561 9.631541 8.025169 9.310946 40 H 11.157772 10.230830 12.393540 11.562804 12.578042 41 H 11.162451 9.422365 12.094520 10.502158 11.793647 42 H 9.287859 8.600828 10.443798 9.836327 10.691867 43 H 2.916095 4.304242 4.246768 5.302414 5.276886 44 H 9.947197 8.448643 10.720545 9.341131 10.442387 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398669 3.329166 0.000000 34 H 9.946918 2.562139 1.782539 0.000000 35 H 8.226907 3.061649 4.269607 4.699687 0.000000 36 H 9.963401 2.502391 4.747984 4.521844 1.777480 37 H 9.003319 2.488095 4.909165 4.831489 1.774752 38 H 8.741210 4.038719 2.568016 3.507107 3.450680 39 H 10.467937 4.301058 4.513787 4.670729 3.444614 40 H 13.943082 4.520719 6.127512 4.696259 6.453733 41 H 12.943861 5.785752 6.577200 6.217358 5.484675 42 H 12.000911 4.678432 3.636450 2.534655 6.707188 43 H 6.618951 5.166569 4.632182 5.206707 5.932626 44 H 11.473237 6.864984 4.778306 5.186492 7.124821 45 H 4.587351 6.825791 5.997221 7.006981 6.639271 46 H 4.600700 5.592633 4.468066 5.939788 3.822130 47 H 2.674358 8.951046 7.786875 9.075413 8.139018 48 H 2.673183 8.068007 6.701625 8.300826 6.074241 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801230 0.000000 39 H 3.095567 4.632685 2.389881 0.000000 40 H 4.975492 6.200922 5.988354 4.955792 0.000000 41 H 4.460486 6.230146 4.724756 2.501792 4.297665 42 H 6.205234 6.991489 4.582167 5.346241 4.212541 43 H 6.842709 5.654936 6.600624 8.272142 9.365415 44 H 7.148532 8.296896 3.768047 4.598904 6.604836 45 H 7.950799 6.661133 7.482106 9.248872 11.196747 46 H 5.533387 4.945367 4.345937 5.923672 9.468852 47 H 9.689004 8.460574 8.859096 10.691145 13.301386 48 H 7.840491 7.199141 6.449691 8.003792 11.902855 41 42 43 44 45 41 H 0.000000 42 H 6.127891 0.000000 43 H 10.431207 7.513226 0.000000 44 H 5.502924 4.168881 9.341036 0.000000 45 H 11.600608 9.310705 2.267070 10.393012 0.000000 46 H 8.400488 8.022787 4.774065 7.655266 4.295411 47 H 13.147653 11.271473 4.702737 11.667824 2.461254 48 H 10.446538 10.255990 6.322288 9.330789 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6608426113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000733 -0.000003112 -0.000001995 2 9 0.000000549 -0.000002425 -0.000000089 3 9 -0.000000227 0.000001293 0.000000652 4 8 -0.000000322 0.000001404 0.000000692 5 7 0.000000092 -0.000001089 0.000003182 6 7 0.000000023 -0.000000158 -0.000001511 7 7 -0.000000284 0.000000368 0.000003983 8 7 -0.000000095 -0.000001257 0.000005385 9 7 -0.000000482 0.000002763 -0.000001109 10 6 0.000000060 0.000000026 0.000000187 11 6 0.000000241 -0.000000451 -0.000001552 12 6 0.000000204 -0.000001479 0.000001504 13 6 0.000000054 0.000000363 0.000000397 14 6 -0.000000024 0.000001043 -0.000002731 15 6 0.000000330 -0.000001145 -0.000001703 16 6 -0.000000024 -0.000000908 0.000000177 17 6 -0.000000523 0.000001919 0.000000529 18 6 0.000000405 -0.000001063 -0.000001820 19 6 0.000000106 -0.000000597 0.000000189 20 6 -0.000000561 0.000002237 0.000000821 21 6 0.000000036 -0.000002046 0.000003913 22 6 0.000000675 -0.000002836 -0.000001876 23 6 -0.000000231 0.000000986 0.000000517 24 6 0.000000208 -0.000000296 -0.000001594 25 6 -0.000000285 0.000000032 0.000005114 26 6 0.000000270 -0.000001109 -0.000002027 27 6 -0.000000161 0.000001286 -0.000001012 28 6 0.000000209 -0.000000311 -0.000001942 29 6 -0.000000300 0.000002097 -0.000000914 30 6 -0.000000132 0.000001309 -0.000001405 31 6 -0.000000534 0.000002028 -0.000001114 32 1 0.000000391 -0.000001422 -0.000001903 33 1 0.000000196 -0.000001446 0.000001571 34 1 0.000000467 -0.000002573 0.000001051 35 1 -0.000000273 0.000001996 -0.000002391 36 1 -0.000000143 0.000001476 -0.000002703 37 1 0.000000103 0.000000662 -0.000004028 38 1 -0.000000451 0.000001513 0.000001885 39 1 -0.000000624 0.000002919 0.000000828 40 1 0.000000331 -0.000001592 0.000000053 41 1 -0.000000750 0.000003486 0.000001006 42 1 0.000000450 -0.000003134 0.000003428 43 1 0.000000901 -0.000003756 -0.000002022 44 1 -0.000000601 0.000001045 0.000006228 45 1 0.000000650 -0.000002362 -0.000002396 46 1 -0.000000344 0.000001936 -0.000000767 47 1 0.000000335 -0.000000968 -0.000002172 48 1 -0.000000649 0.000003348 -0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000039 Search for a local minimum. Step number 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= 3.27D-11 DEPred=-1.48D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.98972636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53033 0.46967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 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 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.880466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550563 2.613070 2 9 0 -3.555507 -0.924489 1.740376 3 9 0 -6.938737 -0.986774 -1.491329 4 8 0 -0.783484 0.306931 -1.221747 5 7 0 -2.203941 2.004667 0.784549 6 7 0 1.569243 -1.036891 0.238653 7 7 0 -1.994790 2.742635 -0.325233 8 7 0 -3.829911 3.466271 0.764799 9 7 0 8.696932 0.780182 -1.731237 10 6 0 -1.506684 -0.179444 -0.116631 11 6 0 -0.867547 -1.537790 0.291040 12 6 0 -1.387870 0.834097 1.047017 13 6 0 -2.976269 -0.397501 -0.489793 14 6 0 -0.783495 -2.491112 -0.903670 15 6 0 0.498765 -1.349438 0.899631 16 6 0 -3.934638 -0.764444 0.453133 17 6 0 -3.420282 -0.237478 -1.803047 18 6 0 2.669160 -0.932605 1.066610 19 6 0 -5.270055 -0.968570 0.152859 20 6 0 -4.752035 -0.433279 -2.158132 21 6 0 -3.306792 2.438565 1.412954 22 6 0 2.416283 -1.173653 2.389637 23 6 0 -5.651810 -0.795557 -1.168961 24 6 0 3.973952 -0.574157 0.479412 25 6 0 -2.993639 3.608029 -0.292563 26 6 0 5.158130 -0.666408 1.223085 27 6 0 4.034350 -0.132025 -0.848474 28 6 0 6.375399 -0.316932 0.660532 29 6 0 5.247171 0.218460 -1.422408 30 6 0 6.421054 0.127676 -0.666449 31 6 0 7.681722 0.489098 -1.256166 32 1 0 -1.519436 -1.969352 1.057736 33 1 0 -0.343561 1.144352 1.131946 34 1 0 -1.718980 0.407371 1.993645 35 1 0 -0.125215 -2.073264 -1.666057 36 1 0 -1.773569 -2.651020 -1.336571 37 1 0 -0.383521 -3.455333 -0.583049 38 1 0 -1.026600 1.241771 -1.341649 39 1 0 -2.695070 0.039474 -2.559114 40 1 0 -5.980301 -1.249138 0.920342 41 1 0 -5.093599 -0.310070 -3.178663 42 1 0 -3.674866 1.985504 2.323018 43 1 0 3.095588 -1.143314 3.228600 44 1 0 -3.115182 4.364806 -1.054146 45 1 0 5.135389 -1.024928 2.246361 46 1 0 3.117501 -0.064817 -1.422000 47 1 0 7.289596 -0.391520 1.238416 48 1 0 5.290843 0.562794 -2.449551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531225 4.239656 6.295513 0.000000 5 N 4.975511 3.364565 6.045382 2.987512 0.000000 6 N 2.561245 5.341429 8.682227 3.077978 4.877089 7 N 5.885790 4.488917 6.301657 2.864202 1.349057 8 N 7.045057 4.506198 5.880861 4.817521 2.186425 9 N 9.345236 12.848356 15.737021 9.505884 11.254224 10 C 3.802581 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569803 2.876112 6.369529 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826809 14 C 3.953229 4.138760 6.363598 2.816064 5.007971 15 C 1.744557 4.162278 7.820783 2.981269 4.309046 16 C 5.225258 1.351425 3.585384 3.725968 3.282244 17 C 6.219612 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261031 9.942720 4.323631 5.696862 19 C 6.536645 2.337056 2.342687 4.862691 4.317433 20 C 7.373750 4.107473 2.352159 4.144167 4.593010 21 C 5.820243 3.388097 5.775711 4.225233 1.341433 22 C 1.715280 6.012146 10.129819 5.047052 5.833052 23 C 7.480529 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642350 11.096885 5.128690 6.701478 25 C 7.009129 4.999226 6.173577 4.079879 2.086759 26 C 4.698481 8.732792 12.401809 6.498259 7.843917 27 C 4.972886 8.058293 11.025086 4.852169 6.793268 28 C 6.073749 10.007901 13.503533 7.428444 8.888772 29 C 6.290309 9.423199 12.245558 6.034641 7.973723 30 C 6.755955 10.316570 13.431547 7.228130 8.945335 31 C 8.189651 11.715495 14.696644 8.467236 10.207243 32 H 2.789400 2.388163 6.068939 3.304411 4.041783 33 H 3.266424 3.868706 7.410777 2.536666 2.078904 34 H 3.217480 2.282723 6.429195 3.350222 2.061178 35 H 4.400461 4.968941 6.901817 2.509195 5.191926 36 H 4.818616 3.952698 5.428870 3.121367 5.134179 37 H 3.891810 4.676000 7.063259 3.836996 5.915730 38 H 5.159593 4.537283 6.319983 0.973348 2.547324 39 H 6.418939 4.489454 4.494670 2.348243 3.909382 40 H 6.954112 2.580209 2.608369 5.832392 4.986640 41 H 8.326052 5.190393 2.590282 4.773604 5.423576 42 H 5.677798 2.970148 5.834084 4.872684 2.128586 43 H 2.451421 6.819073 11.090082 6.079145 6.630850 44 H 7.964980 5.998323 6.591670 4.683081 3.127525 45 H 4.424148 8.706192 12.639474 6.988181 8.073481 46 H 4.904783 7.434292 10.098650 3.923772 6.121222 47 H 6.774657 10.869788 14.500045 8.468463 9.801783 48 H 7.116452 9.900778 12.364545 6.202452 8.289160 6 7 8 9 10 6 N 0.000000 7 N 5.225430 0.000000 8 N 7.050259 2.253771 0.000000 9 N 7.614865 10.960884 13.052473 0.000000 10 C 3.212907 2.969900 4.411976 10.375048 0.000000 11 C 2.488290 4.469061 5.834438 10.046982 1.555570 12 C 3.591457 2.427744 3.601604 10.460632 1.547727 13 C 4.647701 3.294060 4.151077 11.797955 1.531821 14 C 2.992496 5.403141 6.896002 10.063037 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534463 16 C 5.514792 4.082703 4.243472 12.911774 2.561604 17 C 5.450042 3.618982 4.525415 12.160085 2.551318 18 C 1.380655 6.098939 7.853606 6.862625 4.405110 19 C 6.840177 4.972823 4.702797 14.201573 3.854647 20 C 6.787303 4.587847 4.959872 13.510345 3.842455 21 C 6.101926 2.198886 1.322852 12.519008 3.526186 22 C 2.315797 6.493489 7.948832 7.761805 4.760200 23 C 7.360926 5.157952 5.022143 14.445951 4.320771 24 C 2.460633 6.875642 8.792427 5.387740 5.527065 25 C 6.532792 1.321996 1.355529 12.113462 4.072706 26 C 3.739850 8.073607 9.903228 4.831538 6.815550 27 C 2.842074 6.699850 8.797556 4.832293 5.589357 28 C 4.878059 8.966200 10.884477 3.509093 7.921497 29 C 4.226368 7.747339 9.885624 3.508811 6.890424 30 C 5.071045 8.819347 10.875521 2.595989 7.952714 31 C 6.474993 9.978976 12.060910 1.158047 9.282904 32 H 3.328711 4.933699 5.913553 10.941319 2.140811 33 H 3.035558 2.721110 4.204847 9.490044 2.159684 34 H 3.997287 3.302533 3.914455 11.068196 2.200610 35 H 2.751940 5.337228 7.093679 9.272361 2.809935 36 H 4.032510 5.492109 6.787160 11.025439 2.769146 37 H 3.215173 6.409171 7.848752 10.085263 3.494352 38 H 3.798428 2.055015 4.152599 9.742274 1.936750 39 H 5.212526 3.575988 4.907055 11.446036 2.725052 40 H 7.583229 5.776677 5.184926 15.052248 4.715167 41 H 7.523282 5.202277 5.604333 13.909077 4.717950 42 H 6.401572 3.226319 2.155171 13.074829 3.916618 43 H 3.358696 7.324089 8.676469 7.724951 5.770661 44 H 7.265913 2.101911 2.150991 12.362605 4.910845 45 H 4.092485 8.464460 10.136197 5.635982 7.100402 46 H 2.469777 5.934661 8.094269 5.651522 4.806268 47 H 5.842814 9.923092 11.779232 3.488884 8.902566 48 H 4.861660 7.895878 10.097047 3.487790 7.224943 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840833 4.494067 17 C 3.548587 3.660852 1.395490 3.583349 4.888748 18 C 3.670975 4.425055 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854236 5.829409 20 C 4.723096 4.816308 2.436797 4.643023 6.144930 21 C 4.797917 2.527943 3.431175 6.002957 5.393953 22 C 3.914108 4.506136 6.162235 4.777044 2.434727 23 C 5.056846 5.074201 2.788950 5.161955 6.512713 24 C 4.940059 5.572656 7.019696 5.312338 3.585327 25 C 5.598242 3.473855 4.010420 6.515958 6.180185 26 C 6.159285 6.718082 8.317133 6.569287 4.720258 27 C 5.225253 5.824667 7.024807 5.364697 4.127751 28 C 7.354405 7.857644 9.422496 7.643530 5.971437 29 C 6.588633 7.106394 8.299044 6.631726 5.513395 30 C 7.537524 8.025851 9.413644 7.669410 6.301427 31 C 8.921442 9.363823 10.722228 8.981415 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189733 2.642436 34 H 2.721663 1.089878 2.897594 4.203661 3.033420 35 H 2.160560 4.172267 3.510027 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722418 38 H 3.227527 2.449988 2.685905 3.766343 3.750258 39 H 3.735101 3.917190 2.133568 3.577496 4.908419 40 H 5.159418 5.044436 3.426072 5.645911 6.479875 41 H 5.604075 5.735670 3.423559 5.339432 6.999093 42 H 4.942021 2.860816 3.752153 6.229898 5.528748 43 H 4.948869 5.363847 7.158919 5.825761 3.494292 44 H 6.457710 4.456950 4.797641 7.243135 7.037786 45 H 6.334157 6.888200 8.583658 6.863350 4.839139 46 H 4.580913 5.215597 6.173631 4.623131 3.728002 47 H 8.291589 8.765683 10.410318 8.612295 6.866424 48 H 7.060386 7.543527 8.550319 6.972350 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767529 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402163 4.185301 6.869989 4.129263 4.805088 22 C 6.652195 7.247104 1.368375 8.007811 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745817 1.475049 9.258179 9.116981 25 C 4.534321 4.153494 7.384579 5.130860 4.785862 26 C 9.125835 9.106624 2.508050 10.487313 10.473698 27 C 8.099316 7.516241 2.484395 9.395448 8.888562 28 C 10.321828 10.101035 3.778909 11.674715 11.479468 29 C 9.422811 8.687779 3.763815 10.700587 10.047396 30 C 10.454171 9.913480 4.266661 11.770941 11.286173 31 C 11.808171 11.139187 5.704587 13.109489 12.500506 32 H 2.765963 3.846647 4.315004 3.985915 4.811552 33 H 4.123121 4.471001 3.659850 5.449165 5.722602 34 H 2.942017 4.210122 4.680887 4.229874 5.209929 35 H 4.551448 3.774433 4.071500 5.567601 4.933473 36 H 3.381188 2.958792 5.335361 4.156255 3.803235 37 H 4.574385 4.589653 4.290034 5.532068 5.540543 38 H 3.962680 2.851452 4.917953 5.012592 4.165490 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413395 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335591 4.693706 7.095110 3.997596 5.204951 43 H 7.567750 8.282184 2.213693 8.914859 9.544958 44 H 5.408568 4.672788 8.125194 5.877519 5.188419 45 H 9.249265 9.498278 2.735437 10.614103 10.840238 46 H 7.330639 6.551154 2.673433 8.581844 7.912474 47 H 11.257850 11.134439 4.655182 12.619678 12.511561 48 H 9.761999 8.771664 4.633878 10.984088 10.096360 21 22 23 24 25 21 C 0.000000 22 C 6.837808 0.000000 23 C 4.756568 8.826138 0.000000 24 C 7.934560 2.536669 9.768391 0.000000 25 C 2.091530 7.702333 5.217808 8.162963 0.000000 26 C 9.018415 3.022559 11.072189 1.401369 9.328415 27 C 8.100270 3.766762 9.714149 1.400860 7.980582 28 C 10.094738 4.404358 12.174970 2.421965 10.202577 29 C 9.281079 4.948090 10.948984 2.422034 8.982020 30 C 10.212498 5.203009 12.118537 2.791751 10.044356 31 C 11.474845 6.616757 13.395560 4.229693 11.163315 32 H 4.769755 4.230482 4.838646 5.697222 5.924843 33 H 3.245720 3.817285 6.102043 4.692546 3.888682 34 H 2.642745 4.444868 5.188089 5.972083 4.134696 35 H 6.321341 4.870028 5.694110 4.863490 6.510871 36 H 5.984525 5.798457 4.302510 6.375355 6.461751 37 H 6.875143 4.677802 5.930648 5.330813 7.535794 38 H 3.770866 5.622296 5.056985 5.623111 3.251000 39 H 4.680509 7.217184 3.372257 7.354253 4.238039 40 H 4.581426 8.524503 2.163060 9.986850 5.829524 41 H 5.641863 9.388827 2.141541 9.781193 5.300085 42 H 1.081185 6.861982 4.882267 8.273764 3.152447 43 H 7.557573 1.079923 9.796758 2.941683 8.488377 44 H 3.135873 8.551682 5.751261 8.775020 1.080506 45 H 9.163011 2.726936 11.317274 2.161998 9.694922 46 H 7.454893 4.031104 8.803342 2.146696 7.218827 47 H 10.969198 5.068158 13.169613 3.406309 11.139355 48 H 9.610244 5.890338 11.100751 3.406711 9.086182 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805504 6.152556 8.075684 7.531573 8.391765 33 H 5.792733 4.971650 6.892169 6.215970 7.073038 34 H 7.002957 6.439674 8.235337 7.760951 8.568225 35 H 6.183860 4.662493 7.124304 5.845844 6.978323 36 H 7.651077 6.349449 8.708735 7.584990 8.678829 37 H 6.461433 5.534655 7.555068 6.775394 7.690718 38 H 6.962032 5.267234 7.824824 6.357191 7.560730 39 H 8.745058 6.945560 9.631539 8.025168 9.310944 40 H 11.157771 10.230830 12.393539 11.562804 12.578041 41 H 11.162450 9.422364 12.094518 10.502157 11.793645 42 H 9.287857 8.600832 10.443796 9.836330 10.691867 43 H 2.916094 4.304243 4.246768 5.302415 5.276887 44 H 9.947189 8.448645 10.720537 9.341132 10.442383 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398667 3.329165 0.000000 34 H 9.946917 2.562139 1.782539 0.000000 35 H 8.226906 3.061649 4.269608 4.699687 0.000000 36 H 9.963401 2.502391 4.747984 4.521844 1.777480 37 H 9.003320 2.488095 4.909165 4.831489 1.774752 38 H 8.741207 4.038719 2.568016 3.507107 3.450680 39 H 10.467935 4.301059 4.513787 4.670729 3.444615 40 H 13.943082 4.520719 6.127512 4.696259 6.453733 41 H 12.943860 5.785753 6.577199 6.217358 5.484676 42 H 12.000912 4.678430 3.636452 2.534655 6.707186 43 H 6.618951 5.166569 4.632183 5.206708 5.932626 44 H 11.473233 6.864984 4.778306 5.186492 7.124822 45 H 4.587350 6.825793 5.997214 7.006976 6.639275 46 H 4.600700 5.592631 4.468073 5.939793 3.822124 47 H 2.674357 8.951047 7.786869 9.075409 8.139021 48 H 2.673183 8.068006 6.701629 8.300829 6.074236 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801231 0.000000 39 H 3.095567 4.632686 2.389881 0.000000 40 H 4.975492 6.200922 5.988354 4.955792 0.000000 41 H 4.460487 6.230147 4.724755 2.501792 4.297665 42 H 6.205230 6.991487 4.582165 5.346236 4.212534 43 H 6.842708 5.654935 6.600624 8.272142 9.365416 44 H 7.148531 8.296896 3.768047 4.598903 6.604837 45 H 7.950804 6.661140 7.482101 9.248871 11.196747 46 H 5.533382 4.945361 4.345940 5.923672 9.468853 47 H 9.689008 8.460580 8.859091 10.691144 13.301385 48 H 7.840487 7.199137 6.449692 8.003791 11.902855 41 42 43 44 45 41 H 0.000000 42 H 6.127884 0.000000 43 H 10.431208 7.513230 0.000000 44 H 5.502923 4.168881 9.341036 0.000000 45 H 11.600607 9.310701 2.267067 10.393002 0.000000 46 H 8.400487 8.022794 4.774067 7.655273 4.295411 47 H 13.147652 11.271470 4.702737 11.667814 2.461254 48 H 10.446536 10.255996 6.322289 9.330793 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609648278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2529 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2356 2249. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 2 cycles NFock= 2 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 0.000000711 -0.000003170 -0.000001989 2 9 0.000000554 -0.000002421 -0.000000079 3 9 -0.000000215 0.000001284 0.000000651 4 8 -0.000000334 0.000001431 0.000000701 5 7 0.000000047 -0.000001123 0.000003157 6 7 -0.000000021 -0.000000220 -0.000001466 7 7 -0.000000299 0.000000334 0.000003902 8 7 -0.000000059 -0.000001239 0.000005419 9 7 -0.000000493 0.000002753 -0.000001099 10 6 0.000000107 0.000000034 0.000000181 11 6 0.000000256 -0.000000457 -0.000001525 12 6 0.000000215 -0.000001484 0.000001495 13 6 0.000000068 0.000000386 0.000000433 14 6 -0.000000023 0.000001050 -0.000002725 15 6 0.000000406 -0.000001068 -0.000001752 16 6 -0.000000045 -0.000000924 0.000000204 17 6 -0.000000566 0.000001926 0.000000467 18 6 0.000000385 -0.000001102 -0.000001886 19 6 0.000000074 -0.000000593 0.000000142 20 6 -0.000000569 0.000002228 0.000000835 21 6 0.000000062 -0.000002001 0.000003948 22 6 0.000000670 -0.000002768 -0.000001849 23 6 -0.000000209 0.000000996 0.000000534 24 6 0.000000229 -0.000000295 -0.000001595 25 6 -0.000000287 0.000000017 0.000005125 26 6 0.000000258 -0.000001147 -0.000002020 27 6 -0.000000190 0.000001320 -0.000001000 28 6 0.000000205 -0.000000361 -0.000001904 29 6 -0.000000369 0.000002131 -0.000000919 30 6 -0.000000145 0.000001303 -0.000001389 31 6 -0.000000427 0.000002061 -0.000001170 32 1 0.000000381 -0.000001424 -0.000001909 33 1 0.000000185 -0.000001433 0.000001571 34 1 0.000000459 -0.000002583 0.000001055 35 1 -0.000000275 0.000001997 -0.000002390 36 1 -0.000000153 0.000001473 -0.000002706 37 1 0.000000103 0.000000666 -0.000004030 38 1 -0.000000448 0.000001510 0.000001887 39 1 -0.000000617 0.000002913 0.000000829 40 1 0.000000343 -0.000001592 0.000000058 41 1 -0.000000744 0.000003481 0.000001012 42 1 0.000000453 -0.000003130 0.000003433 43 1 0.000000914 -0.000003741 -0.000002011 44 1 -0.000000605 0.000001033 0.000006230 45 1 0.000000653 -0.000002397 -0.000002414 46 1 -0.000000344 0.000001969 -0.000000750 47 1 0.000000350 -0.000001007 -0.000002179 48 1 -0.000000652 0.000003386 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001711 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 0.000000037 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= -4.23D-11 DEPred=-4.88D-12 R= 8.67D+00 Trust test= 8.67D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.91621663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 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 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09781 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11381 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 -0.00000 0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 -0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 -0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10964 -0.00000 0.00000 0.00000 0.00000 2.10964 A59 2.25226 0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08540 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 -0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A84 3.14173 -0.00000 0.00000 0.00000 0.00000 3.14173 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 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D3 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 0.00000 0.00000 -0.00000 -0.00000 3.12660 D5 -2.90018 -0.00000 0.00000 -0.00000 -0.00000 -2.90018 D6 -0.82132 0.00000 0.00000 -0.00000 -0.00000 -0.82132 D7 1.30076 0.00000 0.00000 -0.00000 -0.00000 1.30076 D8 3.02896 -0.00000 0.00000 0.00001 0.00001 3.02897 D9 0.01402 -0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01988 0.00000 0.00000 0.00001 0.00001 -1.01987 D11 1.05748 0.00000 0.00000 0.00001 0.00001 1.05749 D12 3.12683 0.00000 0.00000 0.00001 0.00001 3.12684 D13 1.96648 0.00000 0.00000 0.00002 0.00002 1.96650 D14 -2.23935 -0.00000 0.00000 0.00002 0.00002 -2.23933 D15 -0.17000 0.00000 0.00000 0.00002 0.00002 -0.16998 D16 -0.01983 -0.00000 0.00000 0.00000 0.00000 -0.01983 D17 3.12895 0.00000 0.00000 -0.00000 -0.00000 3.12894 D18 -3.01907 0.00000 0.00000 -0.00001 -0.00001 -3.01908 D19 0.12971 0.00000 0.00000 -0.00001 -0.00001 0.12970 D20 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00407 D25 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D26 0.01600 0.00000 0.00000 -0.00000 -0.00000 0.01600 D27 -3.13318 0.00000 0.00000 0.00000 0.00000 -3.13318 D28 -0.00732 -0.00000 0.00000 0.00001 0.00001 -0.00731 D29 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D30 -0.92888 0.00000 0.00000 0.00000 0.00000 -0.92888 D31 1.22447 0.00000 0.00000 0.00000 0.00000 1.22447 D32 -3.00921 0.00000 0.00000 0.00000 0.00000 -3.00921 D33 -2.99496 0.00000 0.00000 -0.00000 -0.00000 -2.99496 D34 -0.84161 0.00000 0.00000 -0.00000 -0.00000 -0.84161 D35 1.20790 0.00000 0.00000 -0.00000 -0.00000 1.20789 D36 1.16506 -0.00000 0.00000 0.00000 0.00000 1.16506 D37 -2.96477 -0.00000 0.00000 0.00000 0.00000 -2.96477 D38 -0.91527 0.00000 0.00000 0.00000 0.00000 -0.91527 D39 1.29053 0.00000 0.00000 -0.00000 -0.00000 1.29053 D40 -0.78989 0.00000 0.00000 -0.00000 -0.00000 -0.78990 D41 -2.90117 -0.00000 0.00000 -0.00000 -0.00000 -2.90117 D42 -2.94490 0.00000 0.00000 0.00000 0.00000 -2.94490 D43 1.25786 0.00000 0.00000 -0.00000 -0.00000 1.25786 D44 -0.85342 0.00000 0.00000 -0.00000 -0.00000 -0.85342 D45 -0.83210 -0.00000 0.00000 0.00000 0.00000 -0.83210 D46 -2.91253 0.00000 0.00000 -0.00000 -0.00000 -2.91253 D47 1.25938 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-2.25662 D66 0.88163 0.00000 0.00000 0.00000 0.00000 0.88163 D67 -0.17297 0.00000 0.00000 0.00000 0.00000 -0.17297 D68 2.96528 0.00000 0.00000 0.00000 0.00000 2.96528 D69 0.00760 0.00000 0.00000 0.00000 0.00000 0.00760 D70 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D71 -3.13517 -0.00000 0.00000 -0.00000 -0.00000 -3.13517 D72 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D74 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00766 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12664 0.00000 0.00000 0.00000 0.00000 -3.12663 D87 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95710 0.00000 0.00000 0.00004 0.00004 -2.95706 D90 0.18456 0.00000 0.00000 0.00004 0.00004 0.18460 D91 0.19265 0.00000 0.00000 0.00004 0.00004 0.19269 D92 -2.94887 0.00000 0.00000 0.00004 0.00004 -2.94883 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 -0.00219 -0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02108 0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00353 0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 0.00000 0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.542952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550557 2.613072 2 9 0 -3.555507 -0.924481 1.740379 3 9 0 -6.938738 -0.986789 -1.491325 4 8 0 -0.783487 0.306927 -1.221753 5 7 0 -2.203945 2.004670 0.784537 6 7 0 1.569243 -1.036888 0.238654 7 7 0 -1.994802 2.742629 -0.325252 8 7 0 -3.829906 3.466283 0.764795 9 7 0 8.696935 0.780181 -1.731231 10 6 0 -1.506685 -0.179444 -0.116634 11 6 0 -0.867547 -1.537787 0.291044 12 6 0 -1.387872 0.834102 1.047009 13 6 0 -2.976270 -0.397505 -0.489793 14 6 0 -0.783495 -2.491115 -0.903662 15 6 0 0.498765 -1.349433 0.899633 16 6 0 -3.934639 -0.764443 0.453136 17 6 0 -3.420284 -0.237490 -1.803049 18 6 0 2.669161 -0.932602 1.066611 19 6 0 -5.270056 -0.968572 0.152862 20 6 0 -4.752036 -0.433295 -2.158132 21 6 0 -3.306785 2.438580 1.412952 22 6 0 2.416284 -1.173646 2.389639 23 6 0 -5.651811 -0.795568 -1.168959 24 6 0 3.973953 -0.574156 0.479413 25 6 0 -2.993644 3.608031 -0.292575 26 6 0 5.158135 -0.666450 1.223073 27 6 0 4.034347 -0.131981 -0.848459 28 6 0 6.375405 -0.316975 0.660522 29 6 0 5.247168 0.218505 -1.422391 30 6 0 6.421056 0.127677 -0.666445 31 6 0 7.681725 0.489099 -1.256161 32 1 0 -1.519435 -1.969347 1.057742 33 1 0 -0.343563 1.144359 1.131938 34 1 0 -1.718982 0.407379 1.993639 35 1 0 -0.125215 -2.073271 -1.666051 36 1 0 -1.773569 -2.651025 -1.336563 37 1 0 -0.383521 -3.455335 -0.583037 38 1 0 -1.026605 1.241765 -1.341659 39 1 0 -2.695072 0.039459 -2.559117 40 1 0 -5.980300 -1.249137 0.920347 41 1 0 -5.093601 -0.310093 -3.178663 42 1 0 -3.674852 1.985526 2.323024 43 1 0 3.095590 -1.143303 3.228601 44 1 0 -3.115192 4.364802 -1.054163 45 1 0 5.135397 -1.025007 2.246336 46 1 0 3.117494 -0.064739 -1.421975 47 1 0 7.289607 -0.391598 1.238394 48 1 0 5.290836 0.562873 -2.449523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531229 4.239657 6.295513 0.000000 5 N 4.975517 3.364563 6.045382 2.987512 0.000000 6 N 2.561245 5.341431 8.682227 3.077981 4.877090 7 N 5.885798 4.488912 6.301649 2.864200 1.349057 8 N 7.045060 4.506203 5.880881 4.817528 2.186425 9 N 9.345235 12.848358 15.737026 9.505889 11.254227 10 C 3.802583 2.863783 5.661164 1.407430 2.463459 11 C 2.834447 3.114780 6.351362 2.387172 3.818180 12 C 3.569808 2.876112 6.369529 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826808 14 C 3.953227 4.138762 6.363596 2.816064 5.007971 15 C 1.744557 4.162279 7.820783 2.981271 4.309048 16 C 5.225258 1.351425 3.585384 3.725969 3.282243 17 C 6.219613 3.611942 3.610836 2.754450 3.633505 18 C 2.535012 6.261032 9.942720 4.323635 5.696867 19 C 6.536645 2.337056 2.342687 4.862691 4.317432 20 C 7.373750 4.107473 2.352158 4.144167 4.593010 21 C 5.820245 3.388104 5.775730 4.225240 1.341433 22 C 1.715280 6.012147 10.129819 5.047057 5.833057 23 C 7.480528 3.588225 1.340398 4.991880 4.852346 24 C 3.981053 7.642352 11.096887 5.128694 6.701482 25 C 7.009135 4.999225 6.173583 4.079884 2.086759 26 C 4.698480 8.732798 12.401811 6.498270 7.843941 27 C 4.972885 8.058289 11.025088 4.852165 6.793249 28 C 6.073748 10.007906 13.503536 7.428455 8.888794 29 C 6.290307 9.423196 12.245562 6.034639 7.973706 30 C 6.755954 10.316572 13.431551 7.228135 8.945339 31 C 8.189649 11.715496 14.696648 8.467242 10.207246 32 H 2.789398 2.388165 6.068938 3.304412 4.041783 33 H 3.266431 3.868706 7.410778 2.536669 2.078904 34 H 3.217485 2.282721 6.429193 3.350222 2.061178 35 H 4.400458 4.968943 6.901816 2.509196 5.191926 36 H 4.818614 3.952699 5.428867 3.121365 5.134178 37 H 3.891807 4.676001 7.063255 3.836997 5.915730 38 H 5.159599 4.537283 6.319982 0.973348 2.547324 39 H 6.418939 4.489454 4.494671 2.348241 3.909383 40 H 6.954111 2.580208 2.608370 5.832392 4.986639 41 H 8.326052 5.190394 2.590281 4.773604 5.423578 42 H 5.677799 2.970161 5.834112 4.872692 2.128586 43 H 2.451423 6.819075 11.090083 6.079149 6.630856 44 H 7.964986 5.998321 6.591672 4.683085 3.127525 45 H 4.424147 8.706200 12.639474 6.988195 8.073520 46 H 4.904782 7.434284 10.098652 3.923757 6.121181 47 H 6.774657 10.869795 14.500048 8.468477 9.801816 48 H 7.116450 9.900773 12.364549 6.202445 8.289129 6 7 8 9 10 6 N 0.000000 7 N 5.225434 0.000000 8 N 7.050261 2.253771 0.000000 9 N 7.614866 10.960895 13.052472 0.000000 10 C 3.212907 2.969897 4.411983 10.375050 0.000000 11 C 2.488290 4.469059 5.834444 10.046984 1.555569 12 C 3.591458 2.427744 3.601604 10.460633 1.547726 13 C 4.647702 3.294054 4.151089 11.797959 1.531822 14 C 2.992497 5.403138 6.896010 10.063041 2.546810 15 C 1.296341 4.946028 6.476627 8.869425 2.534463 16 C 5.514793 4.082696 4.243482 12.911776 2.561605 17 C 5.450043 3.618976 4.525433 12.160090 2.551318 18 C 1.380655 6.098947 7.853607 6.862624 4.405111 19 C 6.840178 4.972815 4.702811 14.201576 3.854648 20 C 6.787303 4.587841 4.959893 13.510352 3.842455 21 C 6.101927 2.198886 1.322852 12.519004 3.526194 22 C 2.315797 6.493499 7.948833 7.761803 4.760203 23 C 7.360926 5.157944 5.022162 14.445956 4.320771 24 C 2.460633 6.875652 8.792429 5.387739 5.527067 25 C 6.532796 1.321996 1.355529 12.113468 4.072710 26 C 3.739847 8.073639 9.903251 4.831538 6.815557 27 C 2.842078 6.699833 8.797531 4.832293 5.589352 28 C 4.878057 8.966231 10.884497 3.509093 7.921504 29 C 4.226371 7.747325 9.885601 3.508811 6.890421 30 C 5.071046 8.819357 10.875521 2.595989 7.952716 31 C 6.474994 9.978986 12.060909 1.158047 9.282906 32 H 3.328711 4.933697 5.913558 10.941320 2.140811 33 H 3.035560 2.721114 4.204844 9.490046 2.159685 34 H 3.997287 3.302533 3.914454 11.068196 2.200609 35 H 2.751941 5.337227 7.093688 9.272366 2.809935 36 H 4.032510 5.492103 6.787170 11.025443 2.769145 37 H 3.215175 6.409168 7.848759 10.085268 3.494352 38 H 3.798431 2.055013 4.152605 9.742281 1.936750 39 H 5.212526 3.575983 4.907072 11.446042 2.725051 40 H 7.583229 5.776669 5.184937 15.052250 4.715167 41 H 7.523282 5.202270 5.604355 13.909084 4.717951 42 H 6.401572 3.226320 2.155170 13.074821 3.916627 43 H 3.358696 7.324099 8.676469 7.724946 5.770663 44 H 7.265918 2.101911 2.150991 12.362616 4.910848 45 H 4.092479 8.464507 10.136237 5.635983 7.100412 46 H 2.469786 5.934617 8.094223 5.651521 4.806257 47 H 5.842811 9.923135 11.779266 3.488885 8.902576 48 H 4.861665 7.895846 10.097008 3.487789 7.224936 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167237 3.064972 1.393639 3.840833 4.494067 17 C 3.548587 3.660852 1.395490 3.583347 4.888748 18 C 3.670974 4.425058 5.880443 4.269868 2.216359 19 C 4.441305 4.372698 2.449607 4.854236 5.829410 20 C 4.723095 4.816309 2.436798 4.643021 6.144929 21 C 4.797922 2.527943 3.431189 6.002965 5.393955 22 C 3.914108 4.506141 6.162237 4.777043 2.434727 23 C 5.056845 5.074201 2.788950 5.161953 6.512713 24 C 4.940059 5.572658 7.019699 5.312338 3.585327 25 C 5.598245 3.473856 4.010425 6.515962 6.180188 26 C 6.159281 6.718099 8.317138 6.569275 4.720255 27 C 5.225258 5.824652 7.024806 5.364714 4.127754 28 C 7.354403 7.857660 9.422502 7.643520 5.971435 29 C 6.588638 7.106381 8.299044 6.631743 5.513398 30 C 7.537525 8.025853 9.413647 7.669413 6.301427 31 C 8.921444 9.363824 10.722231 8.981418 7.721565 32 H 1.095001 2.806555 2.643468 2.158924 2.117173 33 H 2.859295 1.092727 3.455214 4.189735 2.642438 34 H 2.721662 1.089878 2.897593 4.203660 3.033420 35 H 2.160560 4.172267 3.510027 1.090488 2.737888 36 H 2.170087 4.239845 2.691071 1.092347 3.443577 37 H 2.162241 4.697344 4.010158 1.092017 2.722419 38 H 3.227527 2.449988 2.685903 3.766343 3.750260 39 H 3.735100 3.917189 2.133567 3.577493 4.908418 40 H 5.159418 5.044435 3.426072 5.645910 6.479875 41 H 5.604073 5.735671 3.423559 5.339429 6.999092 42 H 4.942028 2.860816 3.752171 6.229908 5.528749 43 H 4.948870 5.363851 7.158921 5.825761 3.494292 44 H 6.457713 4.456950 4.797643 7.243139 7.037790 45 H 6.334149 6.888229 8.583665 6.863326 4.839133 46 H 4.580923 5.215565 6.173626 4.623166 3.728008 47 H 8.291584 8.765706 10.410326 8.612279 6.866421 48 H 7.060394 7.543503 8.550317 6.972376 6.151236 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767530 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402176 4.185319 6.869989 4.129279 4.805108 22 C 6.652196 7.247106 1.368375 8.007812 8.521453 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745819 1.475049 9.258180 9.116983 25 C 4.534323 4.153502 7.384585 5.130863 4.785871 26 C 9.125839 9.106629 2.508049 10.487316 10.473701 27 C 8.099314 7.516242 2.484395 9.395448 8.888564 28 C 10.321833 10.101040 3.778909 11.674719 11.479473 29 C 9.422810 8.687782 3.763815 10.700587 10.047400 30 C 10.454174 9.913485 4.266661 11.770944 11.286178 31 C 11.808174 11.139193 5.704586 13.109492 12.500512 32 H 2.765963 3.846645 4.315003 3.985915 4.811550 33 H 4.123120 4.471003 3.659855 5.449165 5.722604 34 H 2.942014 4.210121 4.680890 4.229872 5.209928 35 H 4.551449 3.774433 4.071499 5.567602 4.933472 36 H 3.381188 2.958788 5.335361 4.156255 3.803231 37 H 4.574384 4.589650 4.290034 5.532066 5.540540 38 H 3.962679 2.851451 4.917959 5.012590 4.165489 39 H 3.355063 1.083638 6.547197 3.873177 2.148346 40 H 2.153589 3.872209 8.656487 1.082680 3.413395 41 H 3.839218 2.167389 8.869630 3.400558 1.083203 42 H 3.335611 4.693727 7.095107 3.997620 5.204976 43 H 7.567751 8.282186 2.213693 8.914860 9.544959 44 H 5.408567 4.672794 8.125202 5.877519 5.188424 45 H 9.249270 9.498283 2.735436 10.614107 10.840240 46 H 7.330634 6.551152 2.673434 8.581842 7.912475 47 H 11.257856 11.134446 4.655182 12.619683 12.511567 48 H 9.761997 8.771666 4.633878 10.984087 10.096363 21 22 23 24 25 21 C 0.000000 22 C 6.837808 0.000000 23 C 4.756587 8.826139 0.000000 24 C 7.934559 2.536668 9.768392 0.000000 25 C 2.091530 7.702339 5.217813 8.162969 0.000000 26 C 9.018434 3.022560 11.072191 1.401369 9.328445 27 C 8.100246 3.766759 9.714150 1.400860 7.980561 28 C 10.094753 4.404358 12.174973 2.421965 10.202605 29 C 9.281057 4.948086 10.948987 2.422033 8.982002 30 C 10.212495 5.203007 12.118540 2.791751 10.044363 31 C 11.474842 6.616755 13.395565 4.229693 11.163321 32 H 4.769761 4.230482 4.838645 5.697222 5.924845 33 H 3.245715 3.817291 6.102044 4.692550 3.888682 34 H 2.642743 4.444872 5.188087 5.972086 4.134696 35 H 6.321349 4.870027 5.694110 4.863490 6.510876 36 H 5.984535 5.798457 4.302507 6.375356 6.461754 37 H 6.875150 4.677801 5.930644 5.330814 7.535798 38 H 3.770871 5.622302 5.056984 5.623118 3.251005 39 H 4.680524 7.217185 3.372257 7.354255 4.238049 40 H 4.581440 8.524503 2.163060 9.986850 5.829525 41 H 5.641883 9.388828 2.141541 9.781195 5.300095 42 H 1.081185 6.861978 4.882294 8.273759 3.152447 43 H 7.557571 1.079923 9.796759 2.941681 8.488382 44 H 3.135873 8.551690 5.751264 8.775029 1.080506 45 H 9.163045 2.726940 11.317276 2.161998 9.694969 46 H 7.454849 4.031100 8.803342 2.146696 7.218780 47 H 10.969225 5.068159 13.169618 3.406309 11.139396 48 H 9.610208 5.890334 11.100754 3.406711 9.086145 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805499 6.152561 8.075680 7.531578 8.391765 33 H 5.792756 4.971630 6.892188 6.215953 7.073040 34 H 7.002973 6.439660 8.235350 7.760940 8.568226 35 H 6.183847 4.662512 7.124295 5.845862 6.978327 36 H 7.651065 6.349466 8.708726 7.585006 8.678832 37 H 6.461414 5.534681 7.555053 6.775417 7.690722 38 H 6.962050 5.267225 7.824842 6.357185 7.560738 39 H 8.745063 6.945561 9.631545 8.025171 9.310949 40 H 11.157773 10.230829 12.393542 11.562804 12.578043 41 H 11.162453 9.422367 12.094523 10.502162 11.793651 42 H 9.287870 8.600807 10.443806 9.836307 10.691861 43 H 2.916097 4.304236 4.246767 5.302408 5.276883 44 H 9.947223 8.448626 10.720569 9.341115 10.442393 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398668 3.329166 0.000000 34 H 9.946918 2.562138 1.782539 0.000000 35 H 8.226911 3.061649 4.269609 4.699686 0.000000 36 H 9.963404 2.502392 4.747984 4.521842 1.777480 37 H 9.003325 2.488095 4.909167 4.831488 1.774752 38 H 8.741214 4.038719 2.568018 3.507107 3.450681 39 H 10.467940 4.301057 4.513788 4.670727 3.444613 40 H 13.943084 4.520719 6.127511 4.696257 6.453733 41 H 12.943866 5.785751 6.577201 6.217357 5.484674 42 H 12.000904 4.678438 3.636445 2.534654 6.707196 43 H 6.618947 5.166569 4.632188 5.206713 5.932625 44 H 11.473243 6.864986 4.778307 5.186491 7.124827 45 H 4.587351 6.825783 5.997252 7.007004 6.639252 46 H 4.600700 5.592641 4.468031 5.939765 3.822163 47 H 2.674358 8.951041 7.786898 9.075430 8.139005 48 H 2.673183 8.068013 6.701600 8.300809 6.074265 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963811 4.801231 0.000000 39 H 3.095562 4.632682 2.389880 0.000000 40 H 4.975492 6.200920 5.988352 4.955792 0.000000 41 H 4.460483 6.230143 4.724755 2.501793 4.297665 42 H 6.205244 6.991496 4.582171 5.346255 4.212557 43 H 6.842708 5.654935 6.600630 8.272144 9.365416 44 H 7.148533 8.296899 3.768051 4.598911 6.604835 45 H 7.950780 6.661104 7.482127 9.248875 11.196749 46 H 5.533413 4.945409 4.345913 5.923670 9.468850 47 H 9.688992 8.460555 8.859115 10.691150 13.301389 48 H 7.840513 7.199173 6.449676 8.003793 11.902853 41 42 43 44 45 41 H 0.000000 42 H 6.127909 0.000000 43 H 10.431209 7.513224 0.000000 44 H 5.502931 4.168880 9.341044 0.000000 45 H 11.600608 9.310729 2.267079 10.393053 0.000000 46 H 8.400490 8.022753 4.774059 7.655226 4.295411 47 H 13.147656 11.271490 4.702739 11.667861 2.461255 48 H 10.446542 10.255960 6.322281 9.330756 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6603515688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3382 455. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001054 -0.000002882 -0.000001784 2 9 0.000000511 -0.000002439 -0.000000205 3 9 -0.000000331 0.000001293 0.000000617 4 8 -0.000000252 0.000001440 0.000000837 5 7 0.000000457 -0.000001110 0.000003233 6 7 0.000000232 0.000000100 -0.000001900 7 7 -0.000000159 0.000000629 0.000004609 8 7 0.000000203 -0.000000833 0.000005725 9 7 -0.000000381 0.000002834 -0.000001150 10 6 -0.000000518 0.000000030 0.000000110 11 6 0.000000116 -0.000000520 -0.000001706 12 6 0.000000067 -0.000001494 0.000001532 13 6 -0.000000141 0.000000263 0.000000519 14 6 -0.000000066 0.000001113 -0.000002700 15 6 0.000000111 -0.000001449 -0.000001591 16 6 0.000000359 -0.000000751 -0.000000271 17 6 -0.000000215 0.000001873 0.000000994 18 6 0.000000474 -0.000001132 -0.000001238 19 6 0.000000364 -0.000000645 0.000000606 20 6 -0.000000312 0.000002360 0.000000650 21 6 -0.000000310 -0.000002324 0.000003466 22 6 0.000000528 -0.000002974 -0.000002184 23 6 -0.000000531 0.000000917 0.000000463 24 6 -0.000000012 -0.000000274 -0.000001566 25 6 -0.000000683 -0.000000393 0.000004544 26 6 0.000000436 -0.000001113 -0.000001872 27 6 -0.000000110 0.000001244 -0.000001122 28 6 0.000000355 -0.000000150 -0.000002078 29 6 -0.000000202 0.000002084 -0.000001050 30 6 -0.000000181 0.000001276 -0.000001234 31 6 -0.000000652 0.000001909 -0.000001054 32 1 0.000000412 -0.000001375 -0.000001943 33 1 0.000000240 -0.000001476 0.000001524 34 1 0.000000562 -0.000002535 0.000001044 35 1 -0.000000245 0.000001993 -0.000002437 36 1 -0.000000092 0.000001480 -0.000002673 37 1 0.000000140 0.000000631 -0.000003996 38 1 -0.000000407 0.000001523 0.000001811 39 1 -0.000000751 0.000002893 0.000000774 40 1 0.000000222 -0.000001603 0.000000021 41 1 -0.000000809 0.000003488 0.000000948 42 1 0.000000512 -0.000003172 0.000003484 43 1 0.000000771 -0.000003789 -0.000002105 44 1 -0.000000564 0.000001099 0.000006236 45 1 0.000000622 -0.000002278 -0.000002430 46 1 -0.000000412 0.000001873 -0.000000787 47 1 0.000000242 -0.000000904 -0.000002193 48 1 -0.000000655 0.000003267 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 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 0.000000558 RMS 0.000000139 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= 7.14D-11 DEPred=-8.54D-12 R=-8.36D+00 Trust test=-8.36D+00 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-5.16444814D-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: 0.11416 0.88584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09781 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 -0.00000 0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 -0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 -0.00000 -0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 -0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11381 0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 -0.00000 0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 0.00000 -0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 -0.00000 0.00000 -0.00000 2.09167 A54 1.92503 0.00000 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A73 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 0.00000 0.00000 -0.00000 0.00000 2.10050 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 -0.00000 -0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 0.00000 -0.00000 0.00000 -0.00000 2.09285 A81 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 0.00000 -0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D3 -0.00613 -0.00000 0.00000 -0.00000 0.00000 -0.00613 D4 3.12660 -0.00000 0.00000 -0.00000 0.00000 3.12661 D5 -2.90018 0.00000 0.00000 -0.00000 -0.00000 -2.90018 D6 -0.82132 -0.00000 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-3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.321792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550559 2.613070 2 9 0 -3.555507 -0.924485 1.740377 3 9 0 -6.938736 -0.986777 -1.491330 4 8 0 -0.783484 0.306933 -1.221747 5 7 0 -2.203943 2.004668 0.784549 6 7 0 1.569243 -1.036890 0.238653 7 7 0 -1.994796 2.742634 -0.325235 8 7 0 -3.829916 3.466268 0.764799 9 7 0 8.696934 0.780177 -1.731236 10 6 0 -1.506684 -0.179442 -0.116631 11 6 0 -0.867546 -1.537788 0.291041 12 6 0 -1.387870 0.834099 1.047016 13 6 0 -2.976268 -0.397500 -0.489793 14 6 0 -0.783495 -2.491110 -0.903668 15 6 0 0.498765 -1.349435 0.899631 16 6 0 -3.934638 -0.764442 0.453134 17 6 0 -3.420281 -0.237479 -1.803048 18 6 0 2.669161 -0.932604 1.066610 19 6 0 -5.270055 -0.968569 0.152859 20 6 0 -4.752034 -0.433282 -2.158133 21 6 0 -3.306794 2.438565 1.412955 22 6 0 2.416284 -1.173650 2.389637 23 6 0 -5.651809 -0.795559 -1.168962 24 6 0 3.973953 -0.574157 0.479412 25 6 0 -2.993647 3.608026 -0.292565 26 6 0 5.158131 -0.666416 1.223083 27 6 0 4.034351 -0.132018 -0.848472 28 6 0 6.375401 -0.316941 0.660530 29 6 0 5.247172 0.218466 -1.422406 30 6 0 6.421055 0.127674 -0.666448 31 6 0 7.681724 0.489095 -1.256165 32 1 0 -1.519435 -1.969350 1.057737 33 1 0 -0.343561 1.144356 1.131943 34 1 0 -1.718978 0.407373 1.993645 35 1 0 -0.125216 -2.073264 -1.666057 36 1 0 -1.773569 -2.651020 -1.336569 37 1 0 -0.383520 -3.455332 -0.583047 38 1 0 -1.026601 1.241772 -1.341651 39 1 0 -2.695069 0.039472 -2.559115 40 1 0 -5.980300 -1.249136 0.920342 41 1 0 -5.093597 -0.310075 -3.178664 42 1 0 -3.674865 1.985503 2.323021 43 1 0 3.095589 -1.143311 3.228600 44 1 0 -3.115194 4.364801 -1.054149 45 1 0 5.135390 -1.024942 2.246356 46 1 0 3.117501 -0.064804 -1.421996 47 1 0 7.289599 -0.391536 1.238412 48 1 0 5.290843 0.562805 -2.449547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531225 4.239656 6.295513 0.000000 5 N 4.975511 3.364561 6.045381 2.987513 0.000000 6 N 2.561245 5.341430 8.682226 3.077978 4.877090 7 N 5.885792 4.488912 6.301653 2.864202 1.349057 8 N 7.045056 4.506191 5.880858 4.817522 2.186425 9 N 9.345235 12.848357 15.737022 9.505886 11.254229 10 C 3.802581 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114779 6.351362 2.387172 3.818180 12 C 3.569803 2.876111 6.369530 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953229 4.138761 6.363596 2.816065 5.007971 15 C 1.744557 4.162278 7.820782 2.981269 4.309047 16 C 5.225258 1.351425 3.585384 3.725969 3.282242 17 C 6.219612 3.611942 3.610836 2.754450 3.633505 18 C 2.535012 6.261032 9.942719 4.323631 5.696864 19 C 6.536644 2.337056 2.342687 4.862691 4.317431 20 C 7.373749 4.107473 2.352158 4.144168 4.593010 21 C 5.820242 3.388091 5.775711 4.225234 1.341433 22 C 1.715280 6.012146 10.129818 5.047052 5.833053 23 C 7.480528 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642351 11.096885 5.128691 6.701481 25 C 7.009130 4.999219 6.173571 4.079880 2.086759 26 C 4.698480 8.732793 12.401809 6.498261 7.843923 27 C 4.972886 8.058293 11.025086 4.852169 6.793268 28 C 6.073749 10.007902 13.503533 7.428446 8.888778 29 C 6.290309 9.423199 12.245558 6.034641 7.973724 30 C 6.755954 10.316571 13.431547 7.228131 8.945339 31 C 8.189650 11.715496 14.696644 8.467238 10.207247 32 H 2.789400 2.388164 6.068938 3.304412 4.041782 33 H 3.266427 3.868706 7.410778 2.536665 2.078904 34 H 3.217478 2.282724 6.429197 3.350222 2.061178 35 H 4.400461 4.968941 6.901814 2.509196 5.191926 36 H 4.818615 3.952698 5.428867 3.121368 5.134179 37 H 3.891810 4.676001 7.063256 3.836997 5.915729 38 H 5.159594 4.537282 6.319982 0.973348 2.547325 39 H 6.418938 4.489454 4.494670 2.348243 3.909384 40 H 6.954112 2.580209 2.608369 5.832392 4.986638 41 H 8.326051 5.190393 2.590282 4.773605 5.423578 42 H 5.677796 2.970143 5.834088 4.872686 2.128585 43 H 2.451422 6.819074 11.090082 6.079145 6.630851 44 H 7.964981 5.998316 6.591661 4.683081 3.127525 45 H 4.424148 8.706193 12.639473 6.988183 8.073489 46 H 4.904783 7.434291 10.098650 3.923770 6.121218 47 H 6.774657 10.869790 14.500045 8.468465 9.801792 48 H 7.116451 9.900778 12.364546 6.202452 8.289159 6 7 8 9 10 6 N 0.000000 7 N 5.225433 0.000000 8 N 7.050261 2.253771 0.000000 9 N 7.614865 10.960893 13.052481 0.000000 10 C 3.212907 2.969899 4.411975 10.375049 0.000000 11 C 2.488290 4.469060 5.834437 10.046982 1.555569 12 C 3.591457 2.427744 3.601604 10.460634 1.547727 13 C 4.647701 3.294057 4.151074 11.797956 1.531821 14 C 2.992496 5.403140 6.896000 10.063038 2.546810 15 C 1.296341 4.946027 6.476624 8.869424 2.534463 16 C 5.514792 4.082698 4.243466 12.911775 2.561604 17 C 5.450041 3.618980 4.525415 12.160086 2.551318 18 C 1.380655 6.098943 7.853608 6.862624 4.405110 19 C 6.840177 4.972818 4.702791 14.201574 3.854647 20 C 6.787302 4.587845 4.959871 13.510346 3.842455 21 C 6.101927 2.198886 1.322852 12.519013 3.526186 22 C 2.315797 6.493492 7.948833 7.761804 4.760200 23 C 7.360925 5.157948 5.022140 14.445952 4.320771 24 C 2.460633 6.875648 8.792432 5.387739 5.527065 25 C 6.532795 1.321996 1.355529 12.113472 4.072705 26 C 3.739849 8.073616 9.903236 4.831538 6.815551 27 C 2.842075 6.699852 8.797556 4.832293 5.589356 28 C 4.878059 8.966211 10.884486 3.509093 7.921499 29 C 4.226368 7.747342 9.885626 3.508811 6.890424 30 C 5.071045 8.819354 10.875527 2.595989 7.952715 31 C 6.474993 9.978984 12.060917 1.158047 9.282905 32 H 3.328711 4.933698 5.913550 10.941319 2.140811 33 H 3.035559 2.721111 4.204848 9.490046 2.159684 34 H 3.997285 3.302533 3.914455 11.068195 2.200611 35 H 2.751941 5.337228 7.093678 9.272362 2.809935 36 H 4.032510 5.492107 6.787158 11.025440 2.769146 37 H 3.215173 6.409170 7.848750 10.085263 3.494352 38 H 3.798429 2.055016 4.152600 9.742278 1.936750 39 H 5.212525 3.575988 4.907057 11.446037 2.725052 40 H 7.583228 5.776671 5.184918 15.052248 4.715167 41 H 7.523281 5.202274 5.604334 13.909078 4.717950 42 H 6.401572 3.226319 2.155171 13.074831 3.916618 43 H 3.358696 7.324092 8.676471 7.724950 5.770661 44 H 7.265917 2.101911 2.150991 12.362618 4.910844 45 H 4.092484 8.464471 10.136207 5.635982 7.100404 46 H 2.469779 5.934659 8.094266 5.651522 4.806267 47 H 5.842814 9.923105 11.779243 3.488884 8.902568 48 H 4.861661 7.895879 10.097047 3.487790 7.224943 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840833 4.494067 17 C 3.548587 3.660853 1.395491 3.583348 4.888747 18 C 3.670974 4.425056 5.880442 4.269868 2.216359 19 C 4.441304 4.372698 2.449608 4.854235 5.829409 20 C 4.723095 4.816309 2.436798 4.643021 6.144929 21 C 4.797916 2.527943 3.431174 6.002956 5.393953 22 C 3.914108 4.506137 6.162235 4.777044 2.434727 23 C 5.056845 5.074202 2.788950 5.161953 6.512712 24 C 4.940059 5.572657 7.019697 5.312338 3.585327 25 C 5.598241 3.473855 4.010416 6.515956 6.180186 26 C 6.159284 6.718085 8.317134 6.569285 4.720257 27 C 5.225254 5.824666 7.024807 5.364700 4.127752 28 C 7.354405 7.857648 9.422497 7.643528 5.971437 29 C 6.588634 7.106393 8.299045 6.631729 5.513396 30 C 7.537524 8.025852 9.413645 7.669410 6.301427 31 C 8.921442 9.363824 10.722228 8.981415 7.721564 32 H 1.095001 2.806554 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642438 34 H 2.721662 1.089878 2.897596 4.203660 3.033418 35 H 2.160560 4.172267 3.510026 1.090488 2.737889 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685903 3.766343 3.750259 39 H 3.735100 3.917191 2.133568 3.577494 4.908418 40 H 5.159418 5.044436 3.426072 5.645910 6.479875 41 H 5.604073 5.735671 3.423559 5.339429 6.999091 42 H 4.942020 2.860816 3.752155 6.229897 5.528747 43 H 4.948869 5.363847 7.158919 5.825761 3.494292 44 H 6.457709 4.456950 4.797635 7.243133 7.037787 45 H 6.334155 6.888205 8.583659 6.863346 4.839138 46 H 4.580915 5.215593 6.173630 4.623137 3.728003 47 H 8.291588 8.765687 10.410320 8.612292 6.866423 48 H 7.060388 7.543524 8.550319 6.972354 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767529 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402160 4.185303 6.869991 4.129260 4.805090 22 C 6.652195 7.247104 1.368375 8.007811 8.521451 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910923 7.745817 1.475049 9.258179 9.116981 25 C 4.534314 4.153491 7.384583 5.130853 4.785858 26 C 9.125836 9.106625 2.508050 10.487313 10.473698 27 C 8.099316 7.516241 2.484395 9.395448 8.888562 28 C 10.321829 10.101035 3.778909 11.674716 11.479468 29 C 9.422812 8.687779 3.763815 10.700587 10.047397 30 C 10.454172 9.913481 4.266661 11.770942 11.286174 31 C 11.808172 11.139188 5.704586 13.109490 12.500507 32 H 2.765963 3.846646 4.315004 3.985914 4.811550 33 H 4.123121 4.471001 3.659853 5.449165 5.722602 34 H 2.942019 4.210124 4.680886 4.229877 5.209932 35 H 4.551448 3.774431 4.071500 5.567600 4.933470 36 H 3.381187 2.958790 5.335361 4.156254 3.803233 37 H 4.574385 4.589651 4.290033 5.532067 5.540541 38 H 3.962679 2.851451 4.917956 5.012591 4.165489 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335590 4.693710 7.095109 3.997597 5.204955 43 H 7.567750 8.282184 2.213693 8.914859 9.544957 44 H 5.408560 4.672784 8.125200 5.877510 5.188412 45 H 9.249266 9.498278 2.735437 10.614104 10.840237 46 H 7.330639 6.551153 2.673434 8.581844 7.912474 47 H 11.257851 11.134440 4.655182 12.619679 12.511562 48 H 9.762000 8.771665 4.633878 10.984088 10.096360 21 22 23 24 25 21 C 0.000000 22 C 6.837808 0.000000 23 C 4.756568 8.826138 0.000000 24 C 7.934562 2.536669 9.768391 0.000000 25 C 2.091530 7.702336 5.217801 8.162969 0.000000 26 C 9.018421 3.022559 11.072189 1.401369 9.328426 27 C 8.100269 3.766761 9.714149 1.400860 7.980584 28 C 10.094744 4.404358 12.174970 2.421965 10.202589 29 C 9.281080 4.948089 10.948985 2.422033 8.982024 30 C 10.212502 5.203009 12.118537 2.791751 10.044365 31 C 11.474850 6.616756 13.395561 4.229693 11.163325 32 H 4.769752 4.230482 4.838645 5.697222 5.924840 33 H 3.245720 3.817288 6.102044 4.692548 3.888683 34 H 2.642745 4.444866 5.188091 5.972082 4.134696 35 H 6.321341 4.870029 5.694108 4.863491 6.510870 36 H 5.984524 5.798457 4.302508 6.375356 6.461748 37 H 6.875141 4.677801 5.930646 5.330812 7.535792 38 H 3.770868 5.622298 5.056984 5.623114 3.251001 39 H 4.680512 7.217184 3.372257 7.354253 4.238039 40 H 4.581423 8.524503 2.163060 9.986850 5.829516 41 H 5.641866 9.388826 2.141541 9.781193 5.300082 42 H 1.081185 6.861980 4.882270 8.273764 3.152447 43 H 7.557573 1.079923 9.796757 2.941682 8.488380 44 H 3.135873 8.551687 5.751253 8.775028 1.080506 45 H 9.163019 2.726937 11.317274 2.161998 9.694935 46 H 7.454889 4.031103 8.803342 2.146696 7.218824 47 H 10.969206 5.068158 13.169614 3.406309 11.139369 48 H 9.610243 5.890337 11.100752 3.406711 9.086183 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805503 6.152557 8.075683 7.531574 8.391765 33 H 5.792738 4.971648 6.892174 6.215968 7.073039 34 H 7.002958 6.439671 8.235338 7.760949 8.568224 35 H 6.183858 4.662497 7.124303 5.845848 6.978324 36 H 7.651075 6.349453 8.708734 7.584993 8.678829 37 H 6.461428 5.534659 7.555064 6.775397 7.690717 38 H 6.962037 5.267235 7.824829 6.357193 7.560734 39 H 8.745059 6.945560 9.631540 8.025169 9.310945 40 H 11.157772 10.230830 12.393540 11.562804 12.578042 41 H 11.162450 9.422364 12.094518 10.502157 11.793646 42 H 9.287861 8.600829 10.443800 9.836329 10.691869 43 H 2.916095 4.304242 4.246768 5.302414 5.276887 44 H 9.947202 8.448649 10.720551 9.341138 10.442395 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398668 3.329166 0.000000 34 H 9.946916 2.562138 1.782539 0.000000 35 H 8.226908 3.061649 4.269608 4.699686 0.000000 36 H 9.963401 2.502391 4.747984 4.521844 1.777480 37 H 9.003319 2.488095 4.909166 4.831488 1.774752 38 H 8.741211 4.038719 2.568015 3.507108 3.450681 39 H 10.467936 4.301058 4.513787 4.670731 3.444612 40 H 13.943082 4.520719 6.127513 4.696261 6.453732 41 H 12.943860 5.785751 6.577200 6.217360 5.484672 42 H 12.000914 4.678427 3.636452 2.534655 6.707185 43 H 6.618951 5.166569 4.632185 5.206706 5.932627 44 H 11.473245 6.864981 4.778307 5.186492 7.124821 45 H 4.587350 6.825791 5.997222 7.006979 6.639272 46 H 4.600700 5.592633 4.468067 5.939788 3.822132 47 H 2.674357 8.951046 7.786875 9.075411 8.139019 48 H 2.673183 8.068007 6.701625 8.300825 6.074242 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801231 0.000000 39 H 3.095566 4.632683 2.389881 0.000000 40 H 4.975491 6.200921 5.988353 4.955792 0.000000 41 H 4.460484 6.230144 4.724754 2.501792 4.297665 42 H 6.205229 6.991485 4.582167 5.346241 4.212533 43 H 6.842708 5.654935 6.600626 8.272142 9.365416 44 H 7.148528 8.296894 3.768048 4.598902 6.604827 45 H 7.950799 6.661133 7.482107 9.248872 11.196748 46 H 5.533388 4.945368 4.345938 5.923671 9.468853 47 H 9.689005 8.460574 8.859097 10.691144 13.301386 48 H 7.840492 7.199142 6.449692 8.003791 11.902855 41 42 43 44 45 41 H 0.000000 42 H 6.127889 0.000000 43 H 10.431207 7.513228 0.000000 44 H 5.502918 4.168881 9.341041 0.000000 45 H 11.600607 9.310706 2.267070 10.393017 0.000000 46 H 8.400487 8.022789 4.774065 7.655272 4.295411 47 H 13.147652 11.271475 4.702737 11.667831 2.461254 48 H 10.446537 10.255993 6.322288 9.330796 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610483023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2526. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1452 428. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000743 -0.000003150 -0.000002001 2 9 0.000000499 -0.000002420 -0.000000153 3 9 -0.000000304 0.000001286 0.000000630 4 8 -0.000000325 0.000001389 0.000000675 5 7 0.000000108 -0.000001142 0.000003102 6 7 0.000000177 -0.000000175 -0.000001509 7 7 -0.000000333 0.000000226 0.000004016 8 7 -0.000000087 -0.000001208 0.000005267 9 7 -0.000000452 0.000002768 -0.000001126 10 6 -0.000000016 0.000000014 0.000000266 11 6 0.000000201 -0.000000441 -0.000001539 12 6 0.000000184 -0.000001384 0.000001477 13 6 -0.000000107 0.000000336 0.000000355 14 6 -0.000000041 0.000001007 -0.000002742 15 6 0.000000294 -0.000001114 -0.000001662 16 6 0.000000178 -0.000000871 0.000000159 17 6 -0.000000439 0.000001920 0.000000660 18 6 0.000000334 -0.000001099 -0.000001676 19 6 0.000000121 -0.000000604 0.000000250 20 6 -0.000000499 0.000002260 0.000000764 21 6 0.000000160 -0.000002015 0.000003859 22 6 0.000000719 -0.000002786 -0.000001998 23 6 -0.000000249 0.000000978 0.000000515 24 6 0.000000097 -0.000000326 -0.000001573 25 6 -0.000000332 0.000000092 0.000005276 26 6 0.000000400 -0.000001117 -0.000001991 27 6 -0.000000177 0.000001322 -0.000001094 28 6 0.000000195 -0.000000323 -0.000001925 29 6 -0.000000325 0.000002101 -0.000000901 30 6 -0.000000123 0.000001293 -0.000001363 31 6 -0.000000500 0.000002047 -0.000001133 32 1 0.000000409 -0.000001423 -0.000001925 33 1 0.000000201 -0.000001447 0.000001595 34 1 0.000000464 -0.000002588 0.000001025 35 1 -0.000000254 0.000002011 -0.000002406 36 1 -0.000000139 0.000001479 -0.000002700 37 1 0.000000112 0.000000659 -0.000004024 38 1 -0.000000439 0.000001557 0.000001874 39 1 -0.000000637 0.000002907 0.000000833 40 1 0.000000316 -0.000001598 0.000000073 41 1 -0.000000769 0.000003483 0.000000993 42 1 0.000000421 -0.000003148 0.000003477 43 1 0.000000886 -0.000003745 -0.000002061 44 1 -0.000000594 0.000001037 0.000006226 45 1 0.000000633 -0.000002385 -0.000002412 46 1 -0.000000353 0.000001952 -0.000000751 47 1 0.000000310 -0.000000989 -0.000002190 48 1 -0.000000665 0.000003369 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000016 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= -8.87D-11 DEPred=-9.32D-11 R= 9.51D-01 Trust test= 9.51D-01 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.03976655D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04490 -0.04490 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 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 -0.00000 -0.00000 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0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.451691D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550567 2.613070 2 9 0 -3.555507 -0.924486 1.740378 3 9 0 -6.938738 -0.986772 -1.491327 4 8 0 -0.783484 0.306928 -1.221748 5 7 0 -2.203939 2.004668 0.784546 6 7 0 1.569242 -1.036892 0.238653 7 7 0 -1.994788 2.742634 -0.325236 8 7 0 -3.829910 3.466270 0.764793 9 7 0 8.696929 0.780189 -1.731236 10 6 0 -1.506684 -0.179445 -0.116631 11 6 0 -0.867547 -1.537791 0.291042 12 6 0 -1.387868 0.834097 1.047016 13 6 0 -2.976269 -0.397501 -0.489792 14 6 0 -0.783496 -2.491114 -0.903667 15 6 0 0.498765 -1.349439 0.899632 16 6 0 -3.934638 -0.764442 0.453135 17 6 0 -3.420282 -0.237479 -1.803047 18 6 0 2.669160 -0.932607 1.066611 19 6 0 -5.270056 -0.968567 0.152861 20 6 0 -4.752035 -0.433280 -2.158131 21 6 0 -3.306792 2.438565 1.412949 22 6 0 2.416284 -1.173656 2.389637 23 6 0 -5.651811 -0.795556 -1.168960 24 6 0 3.973952 -0.574157 0.479412 25 6 0 -2.993638 3.608027 -0.292568 26 6 0 5.158130 -0.666414 1.223083 27 6 0 4.034348 -0.132017 -0.848471 28 6 0 6.375399 -0.316937 0.660530 29 6 0 5.247168 0.218470 -1.422405 30 6 0 6.421052 0.127679 -0.666448 31 6 0 7.681720 0.489103 -1.256165 32 1 0 -1.519436 -1.969352 1.057738 33 1 0 -0.343559 1.144351 1.131944 34 1 0 -1.718979 0.407372 1.993644 35 1 0 -0.125216 -2.073269 -1.666055 36 1 0 -1.773571 -2.651022 -1.336568 37 1 0 -0.383523 -3.455336 -0.583045 38 1 0 -1.026598 1.241768 -1.341651 39 1 0 -2.695070 0.039471 -2.559114 40 1 0 -5.980301 -1.249133 0.920344 41 1 0 -5.093599 -0.310072 -3.178662 42 1 0 -3.674865 1.985504 2.323014 43 1 0 3.095590 -1.143319 3.228599 44 1 0 -3.115180 4.364803 -1.054152 45 1 0 5.135390 -1.024941 2.246356 46 1 0 3.117498 -0.064803 -1.421995 47 1 0 7.289597 -0.391530 1.238411 48 1 0 5.290839 0.562811 -2.449546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531227 4.239656 6.295513 0.000000 5 N 4.975514 3.364564 6.045381 2.987512 0.000000 6 N 2.561245 5.341429 8.682227 3.077977 4.877087 7 N 5.885794 4.488917 6.301657 2.864202 1.349057 8 N 7.045060 4.506196 5.880856 4.817520 2.186425 9 N 9.345235 12.848354 15.737020 9.505881 11.254218 10 C 3.802583 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569806 2.876112 6.369529 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826809 14 C 3.953227 4.138761 6.363598 2.816064 5.007971 15 C 1.744557 4.162278 7.820783 2.981269 4.309046 16 C 5.225259 1.351425 3.585384 3.725969 3.282244 17 C 6.219613 3.611942 3.610836 2.754450 3.633504 18 C 2.535012 6.261031 9.942720 4.323630 5.696862 19 C 6.536646 2.337056 2.342687 4.862691 4.317433 20 C 7.373751 4.107473 2.352158 4.144167 4.593009 21 C 5.820247 3.388094 5.775707 4.225232 1.341433 22 C 1.715280 6.012147 10.129819 5.047053 5.833054 23 C 7.480530 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642350 11.096885 5.128689 6.701475 25 C 7.009133 4.999224 6.173574 4.079879 2.086759 26 C 4.698481 8.732793 12.401809 6.498259 7.843918 27 C 4.972886 8.058291 11.025084 4.852166 6.793261 28 C 6.073749 10.007901 13.503533 7.428444 8.888772 29 C 6.290308 9.423197 12.245557 6.034638 7.973715 30 C 6.755954 10.316569 13.431546 7.228128 8.945331 31 C 8.189650 11.715493 14.696643 8.467234 10.207237 32 H 2.789399 2.388164 6.068939 3.304411 4.041783 33 H 3.266428 3.868706 7.410777 2.536667 2.078904 34 H 3.217483 2.282723 6.429195 3.350222 2.061178 35 H 4.400459 4.968942 6.901817 2.509196 5.191926 36 H 4.818615 3.952698 5.428870 3.121367 5.134179 37 H 3.891808 4.676000 7.063259 3.836997 5.915730 38 H 5.159596 4.537283 6.319983 0.973348 2.547324 39 H 6.418939 4.489454 4.494670 2.348242 3.909382 40 H 6.954113 2.580209 2.608369 5.832392 4.986640 41 H 8.326053 5.190393 2.590282 4.773604 5.423576 42 H 5.677802 2.970144 5.834080 4.872684 2.128586 43 H 2.451422 6.819074 11.090083 6.079146 6.630853 44 H 7.964983 5.998322 6.591667 4.683081 3.127525 45 H 4.424148 8.706193 12.639474 6.988182 8.073485 46 H 4.904783 7.434289 10.098649 3.923766 6.121211 47 H 6.774657 10.869788 14.500045 8.468463 9.801785 48 H 7.116451 9.900775 12.364543 6.202448 8.289149 6 7 8 9 10 6 N 0.000000 7 N 5.225428 0.000000 8 N 7.050257 2.253771 0.000000 9 N 7.614865 10.960878 13.052467 0.000000 10 C 3.212905 2.969900 4.411975 10.375045 0.000000 11 C 2.488290 4.469061 5.834437 10.046982 1.555569 12 C 3.591455 2.427744 3.601604 10.460627 1.547727 13 C 4.647700 3.294060 4.151074 11.797953 1.531822 14 C 2.992497 5.403141 6.896000 10.063040 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514792 4.082703 4.243468 12.911772 2.561605 17 C 5.450041 3.618983 4.525412 12.160083 2.551318 18 C 1.380655 6.098938 7.853605 6.862624 4.405109 19 C 6.840177 4.972823 4.702793 14.201571 3.854648 20 C 6.787302 4.587848 4.959868 13.510344 3.842455 21 C 6.101924 2.198886 1.322852 12.519003 3.526185 22 C 2.315797 6.493491 7.948834 7.761804 4.760201 23 C 7.360925 5.157952 5.022139 14.445950 4.320771 24 C 2.460633 6.875639 8.792426 5.387739 5.527063 25 C 6.532790 1.321996 1.355529 12.113455 4.072706 26 C 3.739849 8.073608 9.903230 4.831538 6.815550 27 C 2.842074 6.699842 8.797548 4.832293 5.589354 28 C 4.878059 8.966200 10.884478 3.509093 7.921497 29 C 4.226368 7.747329 9.885615 3.508811 6.890421 30 C 5.071045 8.819341 10.875517 2.595989 7.952712 31 C 6.474993 9.978970 12.060905 1.158047 9.282902 32 H 3.328711 4.933699 5.913551 10.941319 2.140811 33 H 3.035555 2.721110 4.204848 9.490039 2.159684 34 H 3.997285 3.302533 3.914455 11.068191 2.200610 35 H 2.751941 5.337229 7.093678 9.272363 2.809935 36 H 4.032510 5.492109 6.787158 11.025441 2.769146 37 H 3.215176 6.409171 7.848750 10.085268 3.494352 38 H 3.798426 2.055015 4.152598 9.742270 1.936750 39 H 5.212525 3.575989 4.907053 11.446033 2.725052 40 H 7.583228 5.776676 5.184921 15.052246 4.715167 41 H 7.523281 5.202277 5.604329 13.909076 4.717950 42 H 6.401570 3.226319 2.155171 13.074824 3.916617 43 H 3.358696 7.324092 8.676473 7.724950 5.770662 44 H 7.265911 2.101911 2.150991 12.362598 4.910845 45 H 4.092484 8.464464 10.136203 5.635982 7.100403 46 H 2.469778 5.934648 8.094257 5.651521 4.806264 47 H 5.842814 9.923094 11.779235 3.488884 8.902566 48 H 4.861661 7.895865 10.097034 3.487789 7.224939 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840833 4.494067 17 C 3.548587 3.660852 1.395491 3.583349 4.888748 18 C 3.670974 4.425054 5.880442 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854237 5.829410 20 C 4.723096 4.816309 2.436798 4.643023 6.144930 21 C 4.797916 2.527943 3.431173 6.002955 5.393953 22 C 3.914108 4.506138 6.162236 4.777043 2.434727 23 C 5.056846 5.074201 2.788950 5.161955 6.512713 24 C 4.940059 5.572653 7.019696 5.312339 3.585327 25 C 5.598241 3.473855 4.010419 6.515957 6.180185 26 C 6.159284 6.718082 8.317133 6.569286 4.720258 27 C 5.225253 5.824661 7.024805 5.364701 4.127752 28 C 7.354405 7.857644 9.422495 7.643529 5.971437 29 C 6.588634 7.106388 8.299042 6.631731 5.513396 30 C 7.537524 8.025847 9.413642 7.669412 6.301427 31 C 8.921442 9.363819 10.722226 8.981417 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642436 34 H 2.721663 1.089878 2.897595 4.203661 3.033420 35 H 2.160560 4.172267 3.510027 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766343 3.750258 39 H 3.735101 3.917190 2.133568 3.577496 4.908418 40 H 5.159418 5.044436 3.426072 5.645911 6.479875 41 H 5.604075 5.735670 3.423559 5.339432 6.999092 42 H 4.942019 2.860816 3.752151 6.229896 5.528748 43 H 4.948869 5.363849 7.158920 5.825761 3.494292 44 H 6.457710 4.456950 4.797639 7.243135 7.037786 45 H 6.334156 6.888203 8.583659 6.863347 4.839139 46 H 4.580914 5.215588 6.173628 4.623138 3.728003 47 H 8.291588 8.765683 10.410318 8.612293 6.866423 48 H 7.060387 7.543518 8.550316 6.972356 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402160 4.185299 6.869989 4.129259 4.805085 22 C 6.652196 7.247105 1.368375 8.007812 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910922 7.745816 1.475049 9.258178 9.116980 25 C 4.534319 4.153492 7.384579 5.130858 4.785860 26 C 9.125835 9.106624 2.508050 10.487313 10.473697 27 C 8.099314 7.516239 2.484395 9.395447 8.888560 28 C 10.321828 10.101034 3.778909 11.674715 11.479467 29 C 9.422809 8.687777 3.763815 10.700585 10.047395 30 C 10.454170 9.913479 4.266661 11.770940 11.286172 31 C 11.808169 11.139186 5.704586 13.109487 12.500504 32 H 2.765963 3.846647 4.315004 3.985915 4.811552 33 H 4.123121 4.471001 3.659850 5.449165 5.722602 34 H 2.942017 4.210122 4.680886 4.229875 5.209929 35 H 4.551449 3.774433 4.071500 5.567602 4.933473 36 H 3.381188 2.958792 5.335361 4.156256 3.803235 37 H 4.574385 4.589653 4.290035 5.532068 5.540543 38 H 3.962680 2.851452 4.917953 5.012592 4.165490 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335587 4.693704 7.095110 3.997591 5.204947 43 H 7.567751 8.282185 2.213693 8.914860 9.544959 44 H 5.408566 4.672787 8.125194 5.877517 5.188416 45 H 9.249266 9.498278 2.735437 10.614104 10.840238 46 H 7.330636 6.551151 2.673433 8.581842 7.912473 47 H 11.257850 11.134438 4.655182 12.619678 12.511561 48 H 9.761997 8.771662 4.633878 10.984085 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837811 0.000000 23 C 4.756565 8.826139 0.000000 24 C 7.934558 2.536669 9.768390 0.000000 25 C 2.091530 7.702336 5.217805 8.162960 0.000000 26 C 9.018417 3.022559 11.072189 1.401369 9.328417 27 C 8.100262 3.766761 9.714148 1.400860 7.980573 28 C 10.094738 4.404358 12.174969 2.421965 10.202578 29 C 9.281071 4.948089 10.948983 2.422033 8.982011 30 C 10.212494 5.203009 12.118536 2.791751 10.044352 31 C 11.474841 6.616756 13.395559 4.229693 11.163309 32 H 4.769753 4.230482 4.838646 5.697222 5.924842 33 H 3.245721 3.817287 6.102043 4.692544 3.888683 34 H 2.642745 4.444869 5.188089 5.972081 4.134696 35 H 6.321340 4.870027 5.694111 4.863491 6.510870 36 H 5.984523 5.798457 4.302510 6.375356 6.461749 37 H 6.875141 4.677801 5.930648 5.330815 7.535793 38 H 3.770866 5.622297 5.056985 5.623109 3.251000 39 H 4.680507 7.217184 3.372257 7.354252 4.238038 40 H 4.581423 8.524504 2.163060 9.986849 5.829522 41 H 5.641860 9.388827 2.141541 9.781192 5.300083 42 H 1.081185 6.861985 4.882263 8.273762 3.152447 43 H 7.557576 1.079923 9.796758 2.941682 8.488380 44 H 3.135873 8.551685 5.751259 8.775018 1.080506 45 H 9.163017 2.726937 11.317275 2.161998 9.694928 46 H 7.454882 4.031103 8.803340 2.146696 7.218814 47 H 10.969201 5.068158 13.169613 3.406309 11.139357 48 H 9.610233 5.890337 11.100749 3.406711 9.086168 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805504 6.152557 8.075684 7.531574 8.391765 33 H 5.792733 4.971643 6.892169 6.215962 7.073033 34 H 7.002957 6.439669 8.235336 7.760946 8.568222 35 H 6.183859 4.662497 7.124303 5.845849 6.978325 36 H 7.651076 6.349453 8.708735 7.584994 8.678830 37 H 6.461432 5.534663 7.555068 6.775401 7.690722 38 H 6.962032 5.267228 7.824823 6.357186 7.560727 39 H 8.745058 6.945558 9.631538 8.025166 9.310942 40 H 11.157772 10.230829 12.393539 11.562802 12.578040 41 H 11.162450 9.422363 12.094518 10.502155 11.793644 42 H 9.287859 8.600825 10.443797 9.836324 10.691864 43 H 2.916095 4.304242 4.246768 5.302414 5.276887 44 H 9.947191 8.448636 10.720537 9.341122 10.442378 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398662 3.329165 0.000000 34 H 9.946913 2.562139 1.782539 0.000000 35 H 8.226908 3.061649 4.269608 4.699687 0.000000 36 H 9.963402 2.502391 4.747984 4.521844 1.777480 37 H 9.003324 2.488095 4.909166 4.831489 1.774752 38 H 8.741203 4.038719 2.568016 3.507107 3.450681 39 H 10.467933 4.301058 4.513787 4.670729 3.444615 40 H 13.943080 4.520720 6.127512 4.696259 6.453733 41 H 12.943858 5.785753 6.577200 6.217358 5.484676 42 H 12.000907 4.678428 3.636453 2.534655 6.707184 43 H 6.618951 5.166569 4.632185 5.206710 5.932625 44 H 11.473226 6.864984 4.778306 5.186492 7.124821 45 H 4.587350 6.825792 5.997218 7.006979 6.639272 46 H 4.600700 5.592633 4.468062 5.939785 3.822132 47 H 2.674357 8.951047 7.786870 9.075410 8.139019 48 H 2.673183 8.068007 6.701619 8.300822 6.074243 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801231 0.000000 39 H 3.095567 4.632685 2.389881 0.000000 40 H 4.975492 6.200922 5.988354 4.955792 0.000000 41 H 4.460487 6.230147 4.724755 2.501792 4.297665 42 H 6.205227 6.991485 4.582165 5.346234 4.212529 43 H 6.842708 5.654934 6.600626 8.272143 9.365417 44 H 7.148530 8.296895 3.768047 4.598902 6.604834 45 H 7.950801 6.661136 7.482104 9.248871 11.196748 46 H 5.533388 4.945371 4.345931 5.923669 9.468851 47 H 9.689006 8.460578 8.859091 10.691143 13.301386 48 H 7.840493 7.199147 6.449684 8.003788 11.902852 41 42 43 44 45 41 H 0.000000 42 H 6.127880 0.000000 43 H 10.431208 7.513233 0.000000 44 H 5.502921 4.168881 9.341040 0.000000 45 H 11.600607 9.310707 2.267069 10.393008 0.000000 46 H 8.400485 8.022784 4.774066 7.655260 4.295411 47 H 13.147651 11.271473 4.702737 11.667817 2.461254 48 H 10.446535 10.255986 6.322288 9.330778 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611159361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3314 2899. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000725 -0.000003149 -0.000001971 2 9 0.000000521 -0.000002414 -0.000000131 3 9 -0.000000252 0.000001255 0.000000630 4 8 -0.000000318 0.000001457 0.000000697 5 7 0.000000137 -0.000001125 0.000003040 6 7 0.000000044 -0.000000238 -0.000001499 7 7 -0.000000333 0.000000278 0.000003999 8 7 -0.000000078 -0.000001190 0.000005343 9 7 -0.000000444 0.000002722 -0.000001114 10 6 0.000000002 0.000000029 0.000000238 11 6 0.000000259 -0.000000463 -0.000001532 12 6 0.000000186 -0.000001417 0.000001500 13 6 -0.000000027 0.000000374 0.000000408 14 6 -0.000000035 0.000001042 -0.000002729 15 6 0.000000382 -0.000001065 -0.000001729 16 6 0.000000106 -0.000000899 0.000000188 17 6 -0.000000496 0.000001935 0.000000577 18 6 0.000000355 -0.000001149 -0.000001778 19 6 0.000000095 -0.000000613 0.000000192 20 6 -0.000000521 0.000002245 0.000000788 21 6 0.000000150 -0.000002015 0.000003949 22 6 0.000000674 -0.000002719 -0.000001920 23 6 -0.000000237 0.000001000 0.000000538 24 6 0.000000121 -0.000000305 -0.000001572 25 6 -0.000000342 -0.000000010 0.000005171 26 6 0.000000386 -0.000001109 -0.000001976 27 6 -0.000000174 0.000001337 -0.000001098 28 6 0.000000214 -0.000000303 -0.000002011 29 6 -0.000000276 0.000002093 -0.000000882 30 6 -0.000000091 0.000001296 -0.000001369 31 6 -0.000000576 0.000002046 -0.000001117 32 1 0.000000386 -0.000001422 -0.000001924 33 1 0.000000172 -0.000001427 0.000001569 34 1 0.000000474 -0.000002596 0.000001045 35 1 -0.000000268 0.000002006 -0.000002401 36 1 -0.000000153 0.000001472 -0.000002702 37 1 0.000000113 0.000000665 -0.000004029 38 1 -0.000000445 0.000001523 0.000001880 39 1 -0.000000640 0.000002911 0.000000821 40 1 0.000000328 -0.000001603 0.000000063 41 1 -0.000000757 0.000003478 0.000001002 42 1 0.000000433 -0.000003151 0.000003476 43 1 0.000000902 -0.000003736 -0.000002021 44 1 -0.000000612 0.000001027 0.000006225 45 1 0.000000627 -0.000002374 -0.000002399 46 1 -0.000000358 0.000001944 -0.000000751 47 1 0.000000308 -0.000000991 -0.000002172 48 1 -0.000000670 0.000003348 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000047 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 Trust test= 0.00D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.67143837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 -0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 -0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21849 A57 1.92125 -0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10964 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 0.00000 0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 -0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 -0.00000 0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D3 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90018 -0.00000 0.00000 -0.00001 -0.00001 -2.90020 D6 -0.82132 -0.00000 0.00000 -0.00001 -0.00001 -0.82133 D7 1.30076 0.00000 0.00000 -0.00001 -0.00001 1.30075 D8 3.02896 -0.00000 0.00000 -0.00001 -0.00001 3.02895 D9 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D10 -1.01988 0.00000 0.00000 0.00001 0.00001 -1.01987 D11 1.05748 0.00000 0.00000 0.00001 0.00001 1.05748 D12 3.12683 0.00000 0.00000 0.00001 0.00001 3.12683 D13 1.96648 0.00000 0.00000 -0.00000 -0.00000 1.96648 D14 -2.23935 0.00000 0.00000 -0.00001 -0.00001 -2.23936 D15 -0.17000 0.00000 0.00000 -0.00001 -0.00001 -0.17001 D16 -0.01983 0.00000 0.00000 -0.00000 -0.00000 -0.01983 D17 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D18 -3.01907 0.00000 0.00000 0.00001 0.00001 -3.01906 D19 0.12971 0.00000 0.00000 0.00001 0.00001 0.12972 D20 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D22 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D24 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13231 0.00000 0.00000 -0.00000 -0.00000 3.13231 D26 0.01601 0.00000 0.00000 0.00001 0.00001 0.01601 D27 -3.13318 0.00000 0.00000 0.00000 0.00000 -3.13318 D28 -0.00732 -0.00000 0.00000 -0.00001 -0.00001 -0.00733 D29 3.13960 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0.00000 0.00001 0.00001 1.25939 D48 -3.04268 -0.00000 0.00000 0.00000 0.00000 -3.04267 D49 0.10015 0.00000 0.00000 0.00001 0.00001 0.10016 D50 1.18218 -0.00000 0.00000 0.00000 0.00000 1.18219 D51 -1.95817 -0.00000 0.00000 0.00001 0.00001 -1.95816 D52 -0.93663 -0.00000 0.00000 0.00000 0.00000 -0.93663 D53 2.20620 0.00000 0.00000 0.00001 0.00001 2.20621 D54 1.10610 0.00000 0.00000 -0.00000 -0.00000 1.10609 D55 -0.99505 0.00000 0.00000 -0.00001 -0.00001 -0.99505 D56 -3.08737 0.00000 0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 -0.00000 0.00000 -0.00001 -0.00001 -1.06305 D58 3.11899 -0.00000 0.00000 -0.00001 -0.00001 3.11898 D59 1.02667 -0.00000 0.00000 -0.00001 -0.00001 1.02667 D60 -3.12888 -0.00000 0.00000 -0.00001 -0.00001 -3.12889 D61 1.05316 -0.00000 0.00000 -0.00001 -0.00001 1.05315 D62 -1.03916 -0.00000 0.00000 -0.00001 -0.00001 -1.03917 D63 1.86192 -0.00000 0.00000 -0.00002 -0.00002 1.86190 D64 -1.28301 -0.00000 0.00000 -0.00001 -0.00001 -1.28303 D65 -2.25662 -0.00000 0.00000 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3.13406 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D86 -3.12664 -0.00000 0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D89 -2.95709 -0.00000 0.00000 -0.00002 -0.00002 -2.95711 D90 0.18457 -0.00000 0.00000 -0.00002 -0.00002 0.18455 D91 0.19266 -0.00000 0.00000 -0.00002 -0.00002 0.19263 D92 -2.94887 -0.00000 0.00000 -0.00003 -0.00003 -2.94889 D93 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00069 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 0.00000 -0.00000 -0.00000 0.02108 D103 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 0.00000 0.00000 -0.00000 -0.00000 -3.12058 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000031 0.000004 NO Predicted change in Energy=-1.357850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550534 2.613070 2 9 0 -3.555509 -0.924480 1.740371 3 9 0 -6.938725 -0.986792 -1.491350 4 8 0 -0.783482 0.306959 -1.221738 5 7 0 -2.203960 2.004670 0.784570 6 7 0 1.569248 -1.036880 0.238650 7 7 0 -1.994830 2.742642 -0.325213 8 7 0 -3.829957 3.466245 0.764829 9 7 0 8.696953 0.780122 -1.731246 10 6 0 -1.506684 -0.179427 -0.116628 11 6 0 -0.867542 -1.537773 0.291037 12 6 0 -1.387875 0.834107 1.047027 13 6 0 -2.976265 -0.397490 -0.489795 14 6 0 -0.783488 -2.491089 -0.903677 15 6 0 0.498769 -1.349420 0.899629 16 6 0 -3.934637 -0.764439 0.453126 17 6 0 -3.420274 -0.237471 -1.803053 18 6 0 2.669165 -0.932593 1.066608 19 6 0 -5.270051 -0.968574 0.152846 20 6 0 -4.752024 -0.433282 -2.158143 21 6 0 -3.306818 2.438548 1.412980 22 6 0 2.416285 -1.173632 2.389636 23 6 0 -5.651801 -0.795565 -1.168976 24 6 0 3.973960 -0.574157 0.479409 25 6 0 -2.993695 3.608016 -0.292540 26 6 0 5.158134 -0.666391 1.223091 27 6 0 4.034366 -0.132055 -0.848487 28 6 0 6.375406 -0.316930 0.660535 29 6 0 5.247189 0.218415 -1.422423 30 6 0 6.421068 0.127646 -0.666455 31 6 0 7.681740 0.489051 -1.256174 32 1 0 -1.519431 -1.969339 1.057731 33 1 0 -0.343568 1.144373 1.131949 34 1 0 -1.718973 0.407373 1.993656 35 1 0 -0.125214 -2.073235 -1.666065 36 1 0 -1.773563 -2.651003 -1.336575 37 1 0 -0.383507 -3.455310 -0.583061 38 1 0 -1.026611 1.241795 -1.341641 39 1 0 -2.695061 0.039485 -2.559117 40 1 0 -5.980298 -1.249146 0.920325 41 1 0 -5.093584 -0.310077 -3.178675 42 1 0 -3.674877 1.985479 2.323047 43 1 0 3.095589 -1.143293 3.228600 44 1 0 -3.115256 4.364790 -1.054122 45 1 0 5.135388 -1.024886 2.246375 46 1 0 3.117519 -0.064860 -1.422019 47 1 0 7.289601 -0.391506 1.238425 48 1 0 5.290867 0.562724 -2.449574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740839 4.679108 0.000000 4 O 4.531217 4.239654 6.295514 0.000000 5 N 4.975497 3.364545 6.045383 2.987516 0.000000 6 N 2.561245 5.341436 8.682224 3.077982 4.877105 7 N 5.885783 4.488891 6.301639 2.864204 1.349057 8 N 7.045041 4.506159 5.880843 4.817524 2.186425 9 N 9.345236 12.848371 15.737025 9.505900 11.254278 10 C 3.802575 2.863780 5.661163 1.407430 2.463459 11 C 2.834448 3.114781 6.351357 2.387172 3.818179 12 C 3.569790 2.876107 6.369534 2.406339 1.450895 13 C 4.990126 2.363659 4.129343 2.416668 2.826807 14 C 3.953234 4.138762 6.363584 2.816068 5.007971 15 C 1.744558 4.162282 7.820779 2.981268 4.309049 16 C 5.225256 1.351425 3.585383 3.725968 3.282234 17 C 6.219606 3.611942 3.610836 2.754451 3.633512 18 C 2.535012 6.261038 9.942718 4.323632 5.696878 19 C 6.536643 2.337057 2.342687 4.862691 4.317426 20 C 7.373744 4.107473 2.352158 4.144168 4.593016 21 C 5.820224 3.388066 5.775710 4.225237 1.341433 22 C 1.715279 6.012150 10.129816 5.047047 5.833053 23 C 7.480525 3.588225 1.340397 4.991881 4.852347 24 C 3.981054 7.642359 11.096885 5.128696 6.701505 25 C 7.009119 4.999188 6.173545 4.079880 2.086759 26 C 4.698480 8.732798 12.401807 6.498261 7.843934 27 C 4.972887 8.058308 11.025088 4.852186 6.793319 28 C 6.073748 10.007909 13.503533 7.428450 8.888799 29 C 6.290310 9.423215 12.245562 6.034659 7.973779 30 C 6.755955 10.316583 13.431549 7.228142 8.945379 31 C 8.189650 11.715508 14.696647 8.467251 10.207292 32 H 2.789402 2.388167 6.068934 3.304411 4.041776 33 H 3.266420 3.868707 7.410779 2.536657 2.078904 34 H 3.217457 2.282729 6.429212 3.350221 2.061179 35 H 4.400468 4.968940 6.901798 2.509197 5.191928 36 H 4.818619 3.952696 5.428853 3.121376 5.134179 37 H 3.891819 4.676006 7.063246 3.836998 5.915729 38 H 5.159589 4.537276 6.319976 0.973348 2.547332 39 H 6.418932 4.489454 4.494670 2.348246 3.909396 40 H 6.954113 2.580211 2.608368 5.832392 4.986630 41 H 8.326045 5.190393 2.590282 4.773606 5.423587 42 H 5.677773 2.970122 5.834100 4.872688 2.128585 43 H 2.451420 6.819077 11.090080 6.079139 6.630850 44 H 7.964972 5.998283 6.591625 4.683082 3.127525 45 H 4.424147 8.706194 12.639471 6.988178 8.073482 46 H 4.904785 7.434310 10.098654 3.923796 6.121285 47 H 6.774656 10.869794 14.500044 8.468466 9.801803 48 H 7.116453 9.900797 12.364550 6.202476 8.289230 6 7 8 9 10 6 N 0.000000 7 N 5.225454 0.000000 8 N 7.050277 2.253771 0.000000 9 N 7.614865 10.960960 13.052552 0.000000 10 C 3.212912 2.969895 4.411970 10.375063 0.000000 11 C 2.488289 4.469059 5.834430 10.046982 1.555570 12 C 3.591468 2.427744 3.601604 10.460663 1.547727 13 C 4.647703 3.294044 4.151062 11.797966 1.531821 14 C 2.992491 5.403138 6.895992 10.063025 2.546810 15 C 1.296341 4.946033 6.476624 8.869424 2.534463 16 C 5.514795 4.082680 4.243442 12.911786 2.561604 17 C 5.450040 3.618974 4.525413 12.160092 2.551318 18 C 1.380655 6.098964 7.853626 6.862624 4.405113 19 C 6.840178 4.972800 4.702766 14.201583 3.854647 20 C 6.787299 4.587836 4.959867 13.510351 3.842455 21 C 6.101939 2.198886 1.322851 12.519068 3.526184 22 C 2.315797 6.493500 7.948836 7.761805 4.760199 23 C 7.360923 5.157934 5.022125 14.445958 4.320771 24 C 2.460634 6.875683 8.792464 5.387739 5.527073 25 C 6.532815 1.321996 1.355529 12.113551 4.072698 26 C 3.739851 8.073638 9.903255 4.831537 6.815554 27 C 2.842073 6.699917 8.797620 4.832293 5.589373 28 C 4.878060 8.966244 10.884518 3.509091 7.921504 29 C 4.226367 7.747414 9.885699 3.508812 6.890441 30 C 5.071045 8.819410 10.875584 2.595988 7.952727 31 C 6.474993 9.979046 12.060983 1.158047 9.282918 32 H 3.328710 4.933691 5.913535 10.941318 2.140810 33 H 3.035575 2.721111 4.204851 9.490079 2.159682 34 H 3.997288 3.302533 3.914456 11.068214 2.200613 35 H 2.751940 5.337229 7.093674 9.272353 2.809933 36 H 4.032507 5.492104 6.787147 11.025430 2.769149 37 H 3.215161 6.409169 7.848741 10.085235 3.494352 38 H 3.798442 2.055021 4.152606 9.742312 1.936749 39 H 5.212522 3.575990 4.907065 11.446043 2.725053 40 H 7.583231 5.776651 5.184888 15.052258 4.715167 41 H 7.523276 5.202270 5.604336 13.909079 4.717950 42 H 6.401579 3.226319 2.155171 13.074875 3.916617 43 H 3.358697 7.324100 8.676474 7.724952 5.770659 44 H 7.265939 2.101911 2.150991 12.362711 4.910836 45 H 4.092488 8.464474 10.136204 5.635980 7.100401 46 H 2.469775 5.934741 8.094345 5.651522 4.806290 47 H 5.842815 9.923129 11.779265 3.488882 8.902571 48 H 4.861659 7.895969 10.097140 3.487790 7.224965 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521241 2.530146 0.000000 14 C 1.530758 3.902238 3.059857 0.000000 15 C 1.507536 2.889454 3.861675 2.489880 0.000000 16 C 3.167236 3.064974 1.393639 3.840829 4.494068 17 C 3.548582 3.660858 1.395491 3.583338 4.888743 18 C 3.670974 4.425064 5.880444 4.269866 2.216359 19 C 4.441303 4.372701 2.449608 4.854229 5.829409 20 C 4.723090 4.816315 2.436798 4.643009 6.144925 21 C 4.797910 2.527942 3.431170 6.002950 5.393952 22 C 3.914108 4.506135 6.162234 4.777045 2.434727 23 C 5.056841 5.074206 2.788950 5.161943 6.512710 24 C 4.940059 5.572672 7.019701 5.312332 3.585327 25 C 5.598234 3.473855 4.010397 6.515948 6.180189 26 C 6.159286 6.718089 8.317135 6.569287 4.720258 27 C 5.225252 5.824700 7.024818 5.364681 4.127751 28 C 7.354406 7.857658 9.422500 7.643527 5.971438 29 C 6.588633 7.106429 8.299057 6.631710 5.513395 30 C 7.537523 8.025877 9.413653 7.669400 6.301427 31 C 8.921441 9.363852 10.722238 8.981403 7.721564 32 H 1.095001 2.806552 2.643467 2.158924 2.117174 33 H 2.859299 1.092727 3.455212 4.189736 2.642444 34 H 2.721661 1.089878 2.897605 4.203659 3.033413 35 H 2.160560 4.172268 3.510018 1.090488 2.737891 36 H 2.170087 4.239847 2.691068 1.092347 3.443576 37 H 2.162241 4.697344 4.010157 1.092017 2.722416 38 H 3.227528 2.449991 2.685898 3.766344 3.750263 39 H 3.735096 3.917197 2.133568 3.577484 4.908414 40 H 5.159417 5.044438 3.426073 5.645905 6.479876 41 H 5.604067 5.735677 3.423559 5.339415 6.999086 42 H 4.942013 2.860815 3.752157 6.229891 5.528742 43 H 4.948868 5.363844 7.158918 5.825762 3.494291 44 H 6.457702 4.456949 4.797613 7.243125 7.037792 45 H 6.334159 6.888196 8.583657 6.863357 4.839141 46 H 4.580911 5.215640 6.173645 4.623108 3.728002 47 H 8.291589 8.765691 10.410321 8.612294 6.866424 48 H 7.060385 7.543571 8.550334 6.972329 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634368 6.767527 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756177 1.392117 8.106934 2.428078 0.000000 21 C 3.402146 4.185309 6.870003 4.129249 4.805095 22 C 6.652196 7.247100 1.368375 8.007811 8.521447 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910929 7.745817 1.475049 9.258183 9.116980 25 C 4.534286 4.153479 7.384606 5.130822 4.785841 26 C 9.125839 9.106623 2.508050 10.487315 10.473696 27 C 8.099327 7.516246 2.484396 9.395457 8.888564 28 C 10.321834 10.101036 3.778909 11.674719 11.479468 29 C 9.422824 8.687786 3.763815 10.700596 10.047400 30 C 10.454181 9.913485 4.266661 11.770948 11.286176 31 C 11.808182 11.139193 5.704586 13.109497 12.500509 32 H 2.765963 3.846642 4.315004 3.985913 4.811546 33 H 4.123122 4.471001 3.659867 5.449167 5.722603 34 H 2.942030 4.210136 4.680885 4.229889 5.209945 35 H 4.551442 3.774416 4.071502 5.567590 4.933453 36 H 3.381182 2.958782 5.335359 4.156245 3.803221 37 H 4.574384 4.589643 4.290025 5.532064 5.540530 38 H 3.962673 2.851447 4.917967 5.012585 4.165484 39 H 3.355064 1.083638 6.547193 3.873177 2.148345 40 H 2.153590 3.872209 8.656491 1.082680 3.413394 41 H 3.839217 2.167389 8.869624 3.400558 1.083203 42 H 3.335585 4.693722 7.095115 3.997597 5.204970 43 H 7.567751 8.282180 2.213694 8.914860 9.544954 44 H 5.408528 4.672766 8.125226 5.877473 5.188388 45 H 9.249265 9.498275 2.735438 10.614103 10.840234 46 H 7.330654 6.551162 2.673434 8.581855 7.912479 47 H 11.257854 11.134439 4.655182 12.619681 12.511560 48 H 9.762015 8.771674 4.633878 10.984100 10.096366 21 22 23 24 25 21 C 0.000000 22 C 6.837807 0.000000 23 C 4.756567 8.826136 0.000000 24 C 7.934587 2.536669 9.768392 0.000000 25 C 2.091530 7.702344 5.217776 8.163008 0.000000 26 C 9.018431 3.022558 11.072189 1.401369 9.328451 27 C 8.100321 3.766763 9.714154 1.400860 7.980655 28 C 10.094766 4.404358 12.174971 2.421965 10.202628 29 C 9.281139 4.948091 10.948990 2.422034 8.982105 30 C 10.212546 5.203010 12.118540 2.791751 10.044429 31 C 11.474900 6.616757 13.395565 4.229692 11.163398 32 H 4.769740 4.230483 4.838642 5.697221 5.924827 33 H 3.245722 3.817292 6.102045 4.692569 3.888686 34 H 2.642746 4.444855 5.188105 5.972088 4.134697 35 H 6.321337 4.870033 5.694094 4.863489 6.510866 36 H 5.984517 5.798457 4.302495 6.375352 6.461737 37 H 6.875135 4.677801 5.930638 5.330797 7.535785 38 H 3.770874 5.622300 5.056978 5.623133 3.251005 39 H 4.680524 7.217179 3.372256 7.354253 4.238038 40 H 4.581407 8.524506 2.163059 9.986855 5.829482 41 H 5.641876 9.388821 2.141541 9.781190 5.300071 42 H 1.081185 6.861973 4.882280 8.273781 3.152448 43 H 7.557571 1.079923 9.796756 2.941684 8.488389 44 H 3.135873 8.551698 5.751219 8.775073 1.080506 45 H 9.163010 2.726934 11.317272 2.161999 9.694940 46 H 7.454956 4.031106 8.803348 2.146696 7.218911 47 H 10.969219 5.068156 13.169614 3.406309 11.139399 48 H 9.610318 5.890340 11.100760 3.406711 9.086285 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407681 1.400228 1.399185 0.000000 31 C 3.721611 3.722274 2.455584 2.455183 1.437942 32 H 6.805504 6.152555 8.075684 7.531572 8.391763 33 H 5.792745 4.971690 6.892188 6.216011 7.073069 34 H 7.002952 6.439694 8.235338 7.760974 8.568239 35 H 6.183866 4.662480 7.124306 5.845831 6.978318 36 H 7.651078 6.349438 8.708734 7.584978 8.678821 37 H 6.461426 5.534624 7.555055 6.775361 7.690694 38 H 6.962047 5.267272 7.824845 6.357233 7.560763 39 H 8.745057 6.945564 9.631540 8.025174 9.310948 40 H 11.157775 10.230840 12.393545 11.562815 12.578050 41 H 11.162446 9.422363 12.094516 10.502157 11.793645 42 H 9.287863 8.600872 10.443813 9.836378 10.691902 43 H 2.916093 4.304247 4.246767 5.302419 5.276889 44 H 9.947234 8.448728 10.720598 9.341229 10.442469 45 H 1.084503 3.404051 2.133948 3.875355 3.386131 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800989 0.000000 33 H 8.398700 3.329169 0.000000 34 H 9.946933 2.562135 1.782539 0.000000 35 H 8.226899 3.061650 4.269610 4.699685 0.000000 36 H 9.963392 2.502389 4.747987 4.521845 1.777480 37 H 9.003293 2.488097 4.909169 4.831486 1.774751 38 H 8.741242 4.038718 2.568012 3.507111 3.450681 39 H 10.467940 4.301054 4.513786 4.670741 3.444595 40 H 13.943091 4.520719 6.127515 4.696274 6.453724 41 H 12.943860 5.785746 6.577199 6.217374 5.484652 42 H 12.000953 4.678415 3.636453 2.534655 6.707182 43 H 6.618953 5.166569 4.632188 5.206694 5.932631 44 H 11.473330 6.864968 4.778310 5.186492 7.124816 45 H 4.587349 6.825795 5.997215 7.006960 6.639289 46 H 4.600700 5.592630 4.468123 5.939823 3.822101 47 H 2.674356 8.951047 7.786882 9.075405 8.139027 48 H 2.673183 8.068004 6.701678 8.300860 6.074216 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963816 4.801231 0.000000 39 H 3.095559 4.632674 2.389879 0.000000 40 H 4.975482 6.200920 5.988347 4.955792 0.000000 41 H 4.460471 6.230131 4.724750 2.501791 4.297665 42 H 6.205223 6.991478 4.582173 5.346257 4.212529 43 H 6.842708 5.654935 6.600628 8.272137 9.365419 44 H 7.148515 8.296886 3.768050 4.598896 6.604786 45 H 7.950811 6.661146 7.482107 9.248868 11.196749 46 H 5.533365 4.945319 4.345990 5.923678 9.468865 47 H 9.689009 8.460572 8.859108 10.691143 13.301389 48 H 7.840471 7.199096 6.449743 8.003800 11.902868 41 42 43 44 45 41 H 0.000000 42 H 6.127908 0.000000 43 H 10.431202 7.513218 0.000000 44 H 5.502898 4.168881 9.341054 0.000000 45 H 11.600602 9.310689 2.267061 10.393027 0.000000 46 H 8.400487 8.022846 4.774071 7.655366 4.295411 47 H 13.147648 11.271478 4.702735 11.667869 2.461253 48 H 10.446539 10.256057 6.322294 9.330911 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617383 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611001343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 203. 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 3.89D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2631 2174. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000765 -0.000003333 -0.000002134 2 9 0.000000381 -0.000002422 -0.000000237 3 9 -0.000000519 0.000001294 0.000000582 4 8 -0.000000365 0.000001298 0.000000526 5 7 -0.000000297 -0.000001242 0.000003044 6 7 0.000000418 -0.000000318 -0.000001586 7 7 -0.000000321 -0.000000224 0.000003678 8 7 -0.000000359 -0.000001602 0.000004741 9 7 -0.000000593 0.000002733 -0.000001096 10 6 0.000000037 -0.000000038 0.000000471 11 6 -0.000000024 -0.000000273 -0.000001515 12 6 0.000000256 -0.000001193 0.000001307 13 6 -0.000000526 0.000000304 0.000000098 14 6 -0.000000036 0.000000853 -0.000002830 15 6 0.000000221 -0.000000952 -0.000001540 16 6 0.000000526 -0.000000754 0.000000215 17 6 -0.000000254 0.000001928 0.000000952 18 6 0.000000133 -0.000001068 -0.000001509 19 6 0.000000061 -0.000000606 0.000000226 20 6 -0.000000476 0.000002265 0.000000661 21 6 0.000000664 -0.000001811 0.000004083 22 6 0.000000840 -0.000002740 -0.000001831 23 6 -0.000000096 0.000000943 0.000000618 24 6 0.000000202 -0.000000372 -0.000001604 25 6 -0.000000188 0.000000700 0.000006032 26 6 0.000000477 -0.000001117 -0.000002018 27 6 -0.000000304 0.000001348 -0.000001142 28 6 -0.000000003 -0.000000448 -0.000001648 29 6 -0.000000417 0.000002067 -0.000000851 30 6 -0.000000145 0.000001277 -0.000001431 31 6 -0.000000093 0.000002222 -0.000001303 32 1 0.000000505 -0.000001492 -0.000001905 33 1 0.000000251 -0.000001442 0.000001726 34 1 0.000000386 -0.000002608 0.000000937 35 1 -0.000000239 0.000002032 -0.000002379 36 1 -0.000000082 0.000001495 -0.000002674 37 1 0.000000111 0.000000668 -0.000004033 38 1 -0.000000407 0.000001620 0.000001906 39 1 -0.000000606 0.000002914 0.000000894 40 1 0.000000333 -0.000001604 0.000000131 41 1 -0.000000812 0.000003493 0.000000972 42 1 0.000000319 -0.000003105 0.000003422 43 1 0.000000868 -0.000003686 -0.000002204 44 1 -0.000000580 0.000001006 0.000006200 45 1 0.000000619 -0.000002389 -0.000002438 46 1 -0.000000329 0.000001951 -0.000000752 47 1 0.000000366 -0.000000972 -0.000002186 48 1 -0.000000668 0.000003406 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 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 0.000000405 RMS 0.000000087 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= 5.09D-11 DEPred=-1.36D-11 R=-3.75D+00 Trust test=-3.75D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.33025331D-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= 1.59817039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29673 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 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 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09781 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90139 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87772 A24 1.89413 0.00000 0.00000 0.00001 0.00001 1.89414 A25 1.95336 -0.00000 0.00000 -0.00001 -0.00001 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 -0.00000 -0.00000 2.11381 A38 2.18059 -0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 0.00000 0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21849 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10964 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 -0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08540 -0.00000 0.00000 -0.00000 -0.00000 2.08540 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12058 -0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000243 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.392351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550573 2.613071 2 9 0 -3.555509 -0.924493 1.740379 3 9 0 -6.938742 -0.986776 -1.491324 4 8 0 -0.783487 0.306919 -1.221752 5 7 0 -2.203938 2.004668 0.784535 6 7 0 1.569241 -1.036893 0.238655 7 7 0 -1.994782 2.742630 -0.325249 8 7 0 -3.829891 3.466290 0.764785 9 7 0 8.696925 0.780203 -1.731234 10 6 0 -1.506686 -0.179450 -0.116632 11 6 0 -0.867548 -1.537794 0.291045 12 6 0 -1.387872 0.834095 1.047011 13 6 0 -2.976271 -0.397508 -0.489792 14 6 0 -0.783497 -2.491122 -0.903661 15 6 0 0.498764 -1.349441 0.899634 16 6 0 -3.934640 -0.764448 0.453136 17 6 0 -3.420286 -0.237485 -1.803046 18 6 0 2.669159 -0.932608 1.066612 19 6 0 -5.270058 -0.968572 0.152862 20 6 0 -4.752039 -0.433285 -2.158130 21 6 0 -3.306781 2.438581 1.412943 22 6 0 2.416285 -1.173659 2.389638 23 6 0 -5.651814 -0.795561 -1.168958 24 6 0 3.973950 -0.574157 0.479413 25 6 0 -2.993618 3.608039 -0.292575 26 6 0 5.158131 -0.666432 1.223077 27 6 0 4.034343 -0.131995 -0.848464 28 6 0 6.375399 -0.316951 0.660525 29 6 0 5.247163 0.218495 -1.422397 30 6 0 6.421050 0.127687 -0.666446 31 6 0 7.681717 0.489115 -1.256163 32 1 0 -1.519436 -1.969354 1.057743 33 1 0 -0.343562 1.144346 1.131947 34 1 0 -1.718991 0.407373 1.993637 35 1 0 -0.125214 -2.073279 -1.666048 36 1 0 -1.773571 -2.651029 -1.336564 37 1 0 -0.383526 -3.455343 -0.583036 38 1 0 -1.026598 1.241760 -1.341655 39 1 0 -2.695073 0.039466 -2.559112 40 1 0 -5.980303 -1.249138 0.920347 41 1 0 -5.093604 -0.310076 -3.178660 42 1 0 -3.674859 1.985526 2.323009 43 1 0 3.095592 -1.143320 3.228599 44 1 0 -3.115155 4.364815 -1.054161 45 1 0 5.135394 -1.024976 2.246344 46 1 0 3.117491 -0.064768 -1.421983 47 1 0 7.289600 -0.391558 1.238401 48 1 0 5.290831 0.562853 -2.449532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445129 0.000000 3 F 8.740847 4.679107 0.000000 4 O 4.531231 4.239658 6.295513 0.000000 5 N 4.975524 3.364574 6.045381 2.987511 0.000000 6 N 2.561244 5.341430 8.682230 3.077978 4.877085 7 N 5.885800 4.488928 6.301662 2.864200 1.349057 8 N 7.045070 4.506222 5.880882 4.817524 2.186425 9 N 9.345235 12.848355 15.737021 9.505881 11.254209 10 C 3.802586 2.863784 5.661165 1.407431 2.463460 11 C 2.834447 3.114778 6.351366 2.387172 3.818181 12 C 3.569815 2.876115 6.369526 2.406342 1.450895 13 C 4.990135 2.363660 4.129343 2.416669 2.826810 14 C 3.953224 4.138759 6.363603 2.816063 5.007972 15 C 1.744557 4.162279 7.820786 2.981270 4.309047 16 C 5.225262 1.351425 3.585384 3.725969 3.282249 17 C 6.219617 3.611942 3.610837 2.754449 3.633501 18 C 2.535012 6.261032 9.942722 4.323632 5.696861 19 C 6.536649 2.337056 2.342688 4.862691 4.317437 20 C 7.373754 4.107473 2.352159 4.144166 4.593007 21 C 5.820257 3.388118 5.775723 4.225236 1.341432 22 C 1.715280 6.012150 10.129823 5.047057 5.833059 23 C 7.480533 3.588225 1.340398 4.991879 4.852346 24 C 3.981054 7.642351 11.096887 5.128690 6.701473 25 C 7.009140 4.999246 6.173598 4.079883 2.086759 26 C 4.698480 8.732796 12.401812 6.498263 7.843925 27 C 4.972885 8.058289 11.025086 4.852162 6.793244 28 C 6.073748 10.007904 13.503535 7.428447 8.888775 29 C 6.290308 9.423195 12.245558 6.034634 7.973698 30 C 6.755954 10.316570 13.431548 7.228128 8.945324 31 C 8.189650 11.715494 14.696644 8.467234 10.207228 32 H 2.789397 2.388163 6.068944 3.304412 4.041786 33 H 3.266430 3.868706 7.410777 2.536674 2.078905 34 H 3.217499 2.282718 6.429183 3.350222 2.061177 35 H 4.400454 4.968942 6.901824 2.509196 5.191926 36 H 4.818613 3.952697 5.428875 3.121362 5.134178 37 H 3.891803 4.675996 7.063261 3.836997 5.915731 38 H 5.159598 4.537287 6.319986 0.973348 2.547321 39 H 6.418942 4.489453 4.494671 2.348239 3.909374 40 H 6.954115 2.580207 2.608370 5.832392 4.986645 41 H 8.326057 5.190394 2.590282 4.773603 5.423571 42 H 5.677816 2.970170 5.834093 4.872688 2.128586 43 H 2.451423 6.819078 11.090087 6.079150 6.630859 44 H 7.964989 5.998344 6.591696 4.683085 3.127525 45 H 4.424148 8.706198 12.639476 6.988188 8.073501 46 H 4.904783 7.434285 10.098650 3.923757 6.121184 47 H 6.774657 10.869792 14.500048 8.468468 9.801793 48 H 7.116450 9.900771 12.364544 6.202441 8.289124 6 7 8 9 10 6 N 0.000000 7 N 5.225423 0.000000 8 N 7.050255 2.253771 0.000000 9 N 7.614865 10.960862 13.052444 0.000000 10 C 3.212906 2.969901 4.411984 10.375044 0.000000 11 C 2.488291 4.469061 5.834446 10.046983 1.555569 12 C 3.591456 2.427744 3.601605 10.460625 1.547726 13 C 4.647702 3.294065 4.151092 11.797953 1.531822 14 C 2.992498 5.403141 6.896012 10.063043 2.546810 15 C 1.296341 4.946024 6.476627 8.869424 2.534463 16 C 5.514793 4.082711 4.243494 12.911772 2.561605 17 C 5.450043 3.618982 4.525426 12.160083 2.551318 18 C 1.380655 6.098934 7.853601 6.862624 4.405110 19 C 6.840179 4.972831 4.702822 14.201572 3.854648 20 C 6.787305 4.587849 4.959886 13.510345 3.842455 21 C 6.101923 2.198886 1.322852 12.518986 3.526192 22 C 2.315797 6.493492 7.948835 7.761804 4.760204 23 C 7.360927 5.157957 5.022164 14.445950 4.320772 24 C 2.460633 6.875632 8.792416 5.387739 5.527064 25 C 6.532785 1.321996 1.355528 12.113430 4.072714 26 C 3.739848 8.073610 9.903230 4.831538 6.815553 27 C 2.842076 6.699819 8.797523 4.832293 5.589350 28 C 4.878058 8.966199 10.884472 3.509094 7.921499 29 C 4.226370 7.747306 9.885588 3.508811 6.890417 30 C 5.071046 8.819329 10.875499 2.595988 7.952712 31 C 6.474993 9.978955 12.060883 1.158047 9.282901 32 H 3.328711 4.933702 5.913565 10.941320 2.140812 33 H 3.035555 2.721113 4.204844 9.490038 2.159686 34 H 3.997292 3.302532 3.914453 11.068197 2.200608 35 H 2.751939 5.337229 7.093688 9.272364 2.809936 36 H 4.032510 5.492108 6.787172 11.025443 2.769144 37 H 3.215179 6.409171 7.848761 10.085276 3.494352 38 H 3.798423 2.055012 4.152599 9.742263 1.936751 39 H 5.212526 3.575982 4.907059 11.446033 2.725050 40 H 7.583229 5.776686 5.184952 15.052246 4.715168 41 H 7.523285 5.202276 5.604344 13.909077 4.717951 42 H 6.401573 3.226320 2.155170 13.074813 3.916625 43 H 3.358696 7.324094 8.676473 7.724947 5.770665 44 H 7.265905 2.101911 2.150990 12.362568 4.910853 45 H 4.092481 8.464476 10.136213 5.635983 7.100408 46 H 2.469783 5.934614 8.094223 5.651521 4.806257 47 H 5.842812 9.923098 11.779235 3.488885 8.902570 48 H 4.861663 7.895832 10.096997 3.487789 7.224933 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530142 0.000000 14 C 1.530758 3.902237 3.059864 0.000000 15 C 1.507537 2.889454 3.861677 2.489880 0.000000 16 C 3.167237 3.064972 1.393639 3.840834 4.494068 17 C 3.548590 3.660849 1.395490 3.583354 4.888750 18 C 3.670975 4.425057 5.880443 4.269868 2.216359 19 C 4.441306 4.372697 2.449607 4.854238 5.829411 20 C 4.723099 4.816305 2.436797 4.643028 6.144932 21 C 4.797924 2.527942 3.431186 6.002965 5.393957 22 C 3.914109 4.506144 6.162239 4.777042 2.434728 23 C 5.056848 5.074199 2.788949 5.161959 6.512715 24 C 4.940060 5.572655 7.019697 5.312339 3.585327 25 C 5.598248 3.473856 4.010436 6.515967 6.180186 26 C 6.159283 6.718091 8.317136 6.569281 4.720257 27 C 5.225256 5.824653 7.024804 5.364710 4.127753 28 C 7.354404 7.857650 9.422498 7.643526 5.971436 29 C 6.588636 7.106379 8.299041 6.631739 5.513397 30 C 7.537525 8.025847 9.413644 7.669415 6.301427 31 C 8.921443 9.363817 10.722226 8.981420 7.721564 32 H 1.095001 2.806555 2.643471 2.158924 2.117173 33 H 2.859293 1.092727 3.455215 4.189734 2.642434 34 H 2.721663 1.089878 2.897586 4.203660 3.033427 35 H 2.160560 4.172268 3.510031 1.090488 2.737885 36 H 2.170088 4.239844 2.691072 1.092347 3.443576 37 H 2.162242 4.697344 4.010160 1.092017 2.722420 38 H 3.227527 2.449987 2.685907 3.766343 3.750257 39 H 3.735103 3.917184 2.133566 3.577501 4.908420 40 H 5.159418 5.044435 3.426072 5.645911 6.479876 41 H 5.604078 5.735666 3.423559 5.339439 6.999096 42 H 4.942029 2.860817 3.752163 6.229908 5.528755 43 H 4.948870 5.363856 7.158924 5.825760 3.494292 44 H 6.457717 4.456950 4.797657 7.243145 7.037786 45 H 6.334153 6.888218 8.583663 6.863336 4.839136 46 H 4.580919 5.215572 6.173625 4.623155 3.728006 47 H 8.291586 8.765693 10.410322 8.612287 6.866422 48 H 7.060390 7.543504 8.550313 6.972369 6.151234 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767531 0.000000 19 C 1.383897 2.789574 7.991708 0.000000 20 C 2.756178 1.392117 8.106939 2.428078 0.000000 21 C 3.402181 4.185308 6.869987 4.129280 4.805096 22 C 6.652198 7.247108 1.368375 8.007815 8.521456 23 C 2.362380 2.386050 8.617143 1.386679 1.385388 24 C 7.910923 7.745817 1.475049 9.258180 9.116982 25 C 4.534341 4.153507 7.384573 5.130883 4.785879 26 C 9.125838 9.106627 2.508050 10.487315 10.473700 27 C 8.099312 7.516239 2.484396 9.395446 8.888561 28 C 10.321830 10.101037 3.778909 11.674717 11.479470 29 C 9.422808 8.687777 3.763815 10.700584 10.047396 30 C 10.454171 9.913480 4.266661 11.770941 11.286174 31 C 11.808170 11.139187 5.704586 13.109488 12.500506 32 H 2.765965 3.846650 4.315003 3.985918 4.811556 33 H 4.123120 4.471003 3.659849 5.449164 5.722604 34 H 2.942007 4.210113 4.680896 4.229864 5.209919 35 H 4.551451 3.774441 4.071496 5.567606 4.933481 36 H 3.381188 2.958795 5.335361 4.156258 3.803240 37 H 4.574383 4.589656 4.290037 5.532067 5.540547 38 H 3.962683 2.851454 4.917951 5.012595 4.165492 39 H 3.355063 1.083638 6.547197 3.873177 2.148346 40 H 2.153589 3.872208 8.656488 1.082680 3.413395 41 H 3.839218 2.167390 8.869632 3.400558 1.083203 42 H 3.335606 4.693710 7.095111 3.997611 5.204956 43 H 7.567754 8.282189 2.213693 8.914864 9.544963 44 H 5.408589 4.672804 8.125186 5.877544 5.188439 45 H 9.249269 9.498281 2.735436 10.614107 10.840241 46 H 7.330633 6.551150 2.673434 8.581841 7.912473 47 H 11.257853 11.134441 4.655182 12.619681 12.511564 48 H 9.761994 8.771660 4.633878 10.984083 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837814 0.000000 23 C 4.756581 8.826142 0.000000 24 C 7.934552 2.536668 9.768392 0.000000 25 C 2.091530 7.702335 5.217829 8.162949 0.000000 26 C 9.018420 3.022560 11.072191 1.401369 9.328415 27 C 8.100243 3.766760 9.714148 1.400860 7.980546 28 C 10.094737 4.404358 12.174971 2.421965 10.202570 29 C 9.281050 4.948088 10.948983 2.422033 8.981981 30 C 10.212482 5.203008 12.118537 2.791751 10.044332 31 C 11.474826 6.616755 13.395560 4.229693 11.163286 32 H 4.769766 4.230482 4.838650 5.697222 5.924854 33 H 3.245715 3.817289 6.102043 4.692544 3.888681 34 H 2.642743 4.444884 5.188078 5.972090 4.134695 35 H 6.321348 4.870023 5.694117 4.863488 6.510879 36 H 5.984535 5.798456 4.302514 6.375356 6.461761 37 H 6.875151 4.677800 5.930649 5.330819 7.535802 38 H 3.770866 5.622298 5.056988 5.623106 3.251002 39 H 4.680509 7.217187 3.372257 7.354253 4.238045 40 H 4.581445 8.524506 2.163060 9.986850 5.829548 41 H 5.641868 9.388831 2.141541 9.781195 5.300099 42 H 1.081185 6.861991 4.882277 8.273760 3.152447 43 H 7.557579 1.079923 9.796762 2.941681 8.488378 44 H 3.135873 8.551682 5.751286 8.775004 1.080506 45 H 9.163029 2.726938 11.317277 2.161998 9.694936 46 H 7.454853 4.031102 8.803340 2.146696 7.218776 47 H 10.969204 5.068158 13.169616 3.406309 11.139356 48 H 9.610203 5.890336 11.100749 3.406711 9.086128 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455182 1.437942 32 H 6.805501 6.152559 8.075682 7.531576 8.391765 33 H 5.792742 4.971633 6.892175 6.215954 7.073033 34 H 7.002974 6.439668 8.235350 7.760945 8.568229 35 H 6.183850 4.662504 7.124297 5.845856 6.978326 36 H 7.651070 6.349460 8.708731 7.585001 8.678832 37 H 6.461427 5.534679 7.555066 6.775417 7.690730 38 H 6.962034 5.267216 7.824823 6.357174 7.560722 39 H 8.745059 6.945557 9.631540 8.025166 9.310943 40 H 11.157773 10.230828 12.393541 11.562801 12.578040 41 H 11.162453 9.422364 12.094520 10.502157 11.793647 42 H 9.287866 8.600810 10.443799 9.836307 10.691856 43 H 2.916095 4.304239 4.246767 5.302411 5.276884 44 H 9.947186 8.448605 10.720527 9.341088 10.442355 45 H 1.084503 3.404051 2.133949 3.875354 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398661 3.329161 0.000000 34 H 9.946919 2.562138 1.782539 0.000000 35 H 8.226909 3.061649 4.269610 4.699687 0.000000 36 H 9.963404 2.502393 4.747983 4.521841 1.777480 37 H 9.003333 2.488094 4.909166 4.831489 1.774752 38 H 8.741197 4.038720 2.568021 3.507105 3.450682 39 H 10.467933 4.301061 4.513788 4.670719 3.444623 40 H 13.943080 4.520721 6.127510 4.696249 6.453736 41 H 12.943860 5.785758 6.577201 6.217347 5.484686 42 H 12.000897 4.678442 3.636447 2.534654 6.707194 43 H 6.618948 5.166569 4.632186 5.206726 5.932621 44 H 11.473198 6.864995 4.778306 5.186491 7.124830 45 H 4.587351 6.825788 5.997233 7.007002 6.639258 46 H 4.600699 5.592637 4.468043 5.939777 3.822149 47 H 2.674358 8.951044 7.786880 9.075428 8.139010 48 H 2.673182 8.068010 6.701605 8.300815 6.074255 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963811 4.801231 0.000000 39 H 3.095570 4.632690 2.389879 0.000000 40 H 4.975494 6.200920 5.988357 4.955792 0.000000 41 H 4.460493 6.230153 4.724756 2.501794 4.297665 42 H 6.205241 6.991497 4.582165 5.346236 4.212551 43 H 6.842708 5.654934 6.600627 8.272145 9.365420 44 H 7.148542 8.296905 3.768049 4.598911 6.604863 45 H 7.950790 6.661122 7.482110 9.248873 11.196750 46 H 5.533401 4.945398 4.345911 5.923667 9.468849 47 H 9.689000 8.460572 8.859095 10.691145 13.301388 48 H 7.840503 7.199169 6.449667 8.003786 11.902850 41 42 43 44 45 41 H 0.000000 42 H 6.127886 0.000000 43 H 10.431213 7.513240 0.000000 44 H 5.502941 4.168880 9.341036 0.000000 45 H 11.600610 9.310722 2.267073 10.393013 0.000000 46 H 8.400487 8.022761 4.774062 7.655218 4.295411 47 H 13.147654 11.271480 4.702737 11.667812 2.461254 48 H 10.446536 10.255961 6.322284 9.330732 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894070 0.0617387 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6601656449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000001003 -0.000002879 -0.000001613 2 9 0.000000628 -0.000002426 -0.000000035 3 9 -0.000000085 0.000001274 0.000000663 4 8 -0.000000278 0.000001581 0.000000952 5 7 0.000000466 -0.000001004 0.000003223 6 7 -0.000000112 0.000000152 -0.000001816 7 7 -0.000000015 0.000000915 0.000004515 8 7 0.000000434 -0.000000759 0.000006283 9 7 -0.000000402 0.000002831 -0.000001105 10 6 -0.000000386 0.000000043 -0.000000074 11 6 0.000000285 -0.000000650 -0.000001748 12 6 0.000000090 -0.000001733 0.000001651 13 6 0.000000345 0.000000373 0.000000782 14 6 -0.000000075 0.000001284 -0.000002653 15 6 0.000000361 -0.000001385 -0.000001759 16 6 -0.000000042 -0.000000940 -0.000000223 17 6 -0.000000478 0.000001890 0.000000583 18 6 0.000000639 -0.000001279 -0.000001626 19 6 0.000000271 -0.000000625 0.000000452 20 6 -0.000000393 0.000002328 0.000000766 21 6 -0.000000701 -0.000002334 0.000003547 22 6 0.000000334 -0.000002869 -0.000002127 23 6 -0.000000558 0.000001000 0.000000478 24 6 0.000000111 -0.000000204 -0.000001574 25 6 -0.000000685 -0.000000785 0.000003999 26 6 0.000000165 -0.000001178 -0.000001905 27 6 -0.000000094 0.000001231 -0.000000926 28 6 0.000000457 -0.000000212 -0.000002023 29 6 -0.000000419 0.000002198 -0.000001190 30 6 -0.000000361 0.000001250 -0.000001099 31 6 -0.000000380 0.000001932 -0.000001223 32 1 0.000000309 -0.000001343 -0.000001954 33 1 0.000000133 -0.000001412 0.000001408 34 1 0.000000592 -0.000002565 0.000001170 35 1 -0.000000282 0.000001961 -0.000002420 36 1 -0.000000151 0.000001464 -0.000002690 37 1 0.000000137 0.000000638 -0.000003986 38 1 -0.000000410 0.000001443 0.000001820 39 1 -0.000000761 0.000002863 0.000000701 40 1 0.000000261 -0.000001588 -0.000000032 41 1 -0.000000758 0.000003465 0.000000996 42 1 0.000000604 -0.000003171 0.000003419 43 1 0.000000837 -0.000003809 -0.000001951 44 1 -0.000000584 0.000001102 0.000006223 45 1 0.000000656 -0.000002332 -0.000002471 46 1 -0.000000405 0.000001925 -0.000000759 47 1 0.000000314 -0.000000972 -0.000002203 48 1 -0.000000618 0.000003310 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006283 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 0.000000661 RMS 0.000000114 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= -3.55D-11 DEPred=-3.39D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.75381868D-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: 0.26585 0.73415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29673 0.00000 0.00000 -0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -0.00000 -0.00000 0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 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-0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 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 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.176254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550570 2.613069 2 9 0 -3.555508 -0.924493 1.740375 3 9 0 -6.938737 -0.986766 -1.491331 4 8 0 -0.783483 0.306931 -1.221744 5 7 0 -2.203938 2.004666 0.784552 6 7 0 1.569242 -1.036893 0.238653 7 7 0 -1.994782 2.742637 -0.325226 8 7 0 -3.829912 3.466266 0.764795 9 7 0 8.696928 0.780188 -1.731240 10 6 0 -1.506684 -0.179445 -0.116629 11 6 0 -0.867547 -1.537792 0.291041 12 6 0 -1.387870 0.834094 1.047020 13 6 0 -2.976268 -0.397500 -0.489792 14 6 0 -0.783496 -2.491113 -0.903670 15 6 0 0.498765 -1.349441 0.899631 16 6 0 -3.934638 -0.764445 0.453133 17 6 0 -3.420281 -0.237473 -1.803046 18 6 0 2.669160 -0.932608 1.066610 19 6 0 -5.270056 -0.968568 0.152857 20 6 0 -4.752034 -0.433271 -2.158132 21 6 0 -3.306796 2.438560 1.412950 22 6 0 2.416284 -1.173659 2.389637 23 6 0 -5.651810 -0.795551 -1.168962 24 6 0 3.973952 -0.574158 0.479411 25 6 0 -2.993634 3.608029 -0.292561 26 6 0 5.158128 -0.666393 1.223088 27 6 0 4.034350 -0.132040 -0.848479 28 6 0 6.375396 -0.316916 0.660535 29 6 0 5.247170 0.218446 -1.422414 30 6 0 6.421052 0.127678 -0.666451 31 6 0 7.681719 0.489103 -1.256168 32 1 0 -1.519436 -1.969354 1.057737 33 1 0 -0.343560 1.144347 1.131951 34 1 0 -1.718982 0.407367 1.993647 35 1 0 -0.125216 -2.073266 -1.666057 36 1 0 -1.773570 -2.651020 -1.336571 37 1 0 -0.383523 -3.455335 -0.583049 38 1 0 -1.026596 1.241771 -1.341645 39 1 0 -2.695068 0.039481 -2.559112 40 1 0 -5.980302 -1.249137 0.920339 41 1 0 -5.093598 -0.310059 -3.178662 42 1 0 -3.674874 1.985495 2.323012 43 1 0 3.095590 -1.143323 3.228599 44 1 0 -3.115173 4.364808 -1.054143 45 1 0 5.135387 -1.024900 2.246368 46 1 0 3.117502 -0.064843 -1.422008 47 1 0 7.289593 -0.391491 1.238422 48 1 0 5.290842 0.562770 -2.449561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740845 4.679107 0.000000 4 O 4.531225 4.239656 6.295513 0.000000 5 N 4.975513 3.364567 6.045381 2.987511 0.000000 6 N 2.561245 5.341429 8.682227 3.077976 4.877087 7 N 5.885791 4.488922 6.301661 2.864203 1.349057 8 N 7.045061 4.506199 5.880850 4.817517 2.186425 9 N 9.345236 12.848355 15.737017 9.505879 11.254219 10 C 3.802582 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387171 3.818180 12 C 3.569805 2.876113 6.369528 2.406341 1.450895 13 C 4.990132 2.363660 4.129343 2.416669 2.826809 14 C 3.953228 4.138758 6.363600 2.816065 5.007971 15 C 1.744557 4.162278 7.820784 2.981268 4.309046 16 C 5.225260 1.351425 3.585384 3.725969 3.282245 17 C 6.219614 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261032 9.942721 4.323629 5.696861 19 C 6.536647 2.337056 2.342687 4.862691 4.317434 20 C 7.373752 4.107473 2.352159 4.144167 4.593008 21 C 5.820248 3.388096 5.775699 4.225230 1.341433 22 C 1.715280 6.012148 10.129820 5.047051 5.833052 23 C 7.480531 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642351 11.096885 5.128687 6.701475 25 C 7.009131 4.999229 6.173575 4.079877 2.086759 26 C 4.698481 8.732792 12.401809 6.498254 7.843908 27 C 4.972886 8.058294 11.025084 4.852168 6.793272 28 C 6.073749 10.007900 13.503532 7.428439 8.888763 29 C 6.290309 9.423200 12.245555 6.034639 7.973725 30 C 6.755955 10.316570 13.431544 7.228126 8.945331 31 C 8.189651 11.715494 14.696640 8.467232 10.207238 32 H 2.789400 2.388162 6.068942 3.304412 4.041783 33 H 3.266424 3.868707 7.410777 2.536667 2.078904 34 H 3.217484 2.282723 6.429193 3.350222 2.061178 35 H 4.400460 4.968940 6.901818 2.509196 5.191926 36 H 4.818615 3.952695 5.428871 3.121367 5.134179 37 H 3.891809 4.675997 7.063261 3.836997 5.915730 38 H 5.159593 4.537284 6.319984 0.973348 2.547323 39 H 6.418940 4.489453 4.494671 2.348242 3.909379 40 H 6.954115 2.580209 2.608369 5.832392 4.986641 41 H 8.326054 5.190393 2.590282 4.773604 5.423574 42 H 5.677805 2.970142 5.834068 4.872681 2.128586 43 H 2.451421 6.819076 11.090084 6.079144 6.630852 44 H 7.964980 5.998328 6.591670 4.683079 3.127525 45 H 4.424148 8.706191 12.639475 6.988175 8.073467 46 H 4.904784 7.434294 10.098648 3.923774 6.121234 47 H 6.774657 10.869786 14.500044 8.468456 9.801770 48 H 7.116452 9.900779 12.364541 6.202452 8.289167 6 7 8 9 10 6 N 0.000000 7 N 5.225426 0.000000 8 N 7.050257 2.253771 0.000000 9 N 7.614865 10.960874 13.052468 0.000000 10 C 3.212906 2.969902 4.411973 10.375045 0.000000 11 C 2.488290 4.469062 5.834436 10.046981 1.555570 12 C 3.591456 2.427744 3.601604 10.460630 1.547727 13 C 4.647701 3.294064 4.151070 11.797951 1.531821 14 C 2.992496 5.403143 6.895998 10.063037 2.546810 15 C 1.296341 4.946024 6.476624 8.869424 2.534463 16 C 5.514792 4.082708 4.243467 12.911771 2.561604 17 C 5.450041 3.618985 4.525404 12.160080 2.551318 18 C 1.380655 6.098934 7.853605 6.862625 4.405109 19 C 6.840177 4.972828 4.702790 14.201570 3.854647 20 C 6.787302 4.587851 4.959859 13.510340 3.842455 21 C 6.101925 2.198886 1.322852 12.519006 3.526183 22 C 2.315797 6.493486 7.948835 7.761806 4.760200 23 C 7.360926 5.157957 5.022133 14.445947 4.320771 24 C 2.460633 6.875635 8.792426 5.387740 5.527063 25 C 6.532788 1.321996 1.355529 12.113451 4.072705 26 C 3.739851 8.073592 9.903219 4.831538 6.815547 27 C 2.842072 6.699851 8.797561 4.832293 5.589357 28 C 4.878060 8.966185 10.884468 3.509093 7.921494 29 C 4.226367 7.747337 9.885627 3.508811 6.890423 30 C 5.071045 8.819337 10.875518 2.595989 7.952712 31 C 6.474993 9.978966 12.060905 1.158047 9.282901 32 H 3.328711 4.933701 5.913551 10.941319 2.140812 33 H 3.035556 2.721109 4.204849 9.490042 2.159684 34 H 3.997288 3.302533 3.914455 11.068196 2.200610 35 H 2.751940 5.337230 7.093675 9.272360 2.809935 36 H 4.032510 5.492112 6.787155 11.025438 2.769146 37 H 3.215175 6.409172 7.848748 10.085265 3.494352 38 H 3.798424 2.055016 4.152595 9.742266 1.936751 39 H 5.212525 3.575989 4.907044 11.446030 2.725051 40 H 7.583229 5.776682 5.184920 15.052246 4.715167 41 H 7.523282 5.202279 5.604319 13.909071 4.717950 42 H 6.401573 3.226319 2.155171 13.074831 3.916613 43 H 3.358696 7.324087 8.676474 7.724952 5.770662 44 H 7.265909 2.101911 2.150991 12.362592 4.910845 45 H 4.092487 8.464440 10.136183 5.635982 7.100398 46 H 2.469774 5.934672 8.094282 5.651521 4.806271 47 H 5.842815 9.923073 11.779218 3.488884 8.902562 48 H 4.861658 7.895881 10.097055 3.487789 7.224944 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840832 4.494068 17 C 3.548589 3.660851 1.395490 3.583351 4.888748 18 C 3.670975 4.425055 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854236 5.829410 20 C 4.723098 4.816307 2.436797 4.643025 6.144930 21 C 4.797914 2.527942 3.431168 6.002953 5.393954 22 C 3.914108 4.506138 6.162236 4.777043 2.434727 23 C 5.056847 5.074201 2.788950 5.161956 6.512714 24 C 4.940059 5.572655 7.019695 5.312338 3.585327 25 C 5.598241 3.473855 4.010419 6.515957 6.180184 26 C 6.159286 6.718076 8.317131 6.569292 4.720259 27 C 5.225251 5.824672 7.024806 5.364692 4.127750 28 C 7.354406 7.857639 9.422493 7.643534 5.971438 29 C 6.588632 7.106397 8.299043 6.631722 5.513394 30 C 7.537523 8.025849 9.413642 7.669410 6.301427 31 C 8.921441 9.363821 10.722225 8.981415 7.721564 32 H 1.095001 2.806555 2.643470 2.158924 2.117174 33 H 2.859294 1.092727 3.455213 4.189734 2.642435 34 H 2.721663 1.089878 2.897593 4.203661 3.033422 35 H 2.160560 4.172268 3.510027 1.090488 2.737887 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722418 38 H 3.227527 2.449987 2.685906 3.766344 3.750256 39 H 3.735103 3.917188 2.133567 3.577500 4.908419 40 H 5.159418 5.044436 3.426072 5.645910 6.479876 41 H 5.604076 5.735669 3.423559 5.339435 6.999093 42 H 4.942017 2.860816 3.752143 6.229892 5.528749 43 H 4.948869 5.363848 7.158920 5.825761 3.494292 44 H 6.457710 4.456949 4.797641 7.243135 7.037785 45 H 6.334160 6.888191 8.583656 6.863359 4.839142 46 H 4.580910 5.215607 6.173632 4.623121 3.728000 47 H 8.291590 8.765674 10.410315 8.612301 6.866425 48 H 7.060384 7.543533 8.550317 6.972343 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402157 4.185291 6.869991 4.129254 4.805076 22 C 6.652196 7.247105 1.368375 8.007813 8.521453 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910922 7.745815 1.475049 9.258178 9.116979 25 C 4.534322 4.153490 7.384576 5.130861 4.785858 26 C 9.125834 9.106622 2.508050 10.487312 10.473696 27 C 8.099316 7.516239 2.484395 9.395447 8.888559 28 C 10.321827 10.101031 3.778910 11.674713 11.479465 29 C 9.422810 8.687776 3.763815 10.700585 10.047393 30 C 10.454170 9.913477 4.266661 11.770940 11.286170 31 C 11.808169 11.139183 5.704587 13.109486 12.500501 32 H 2.765964 3.846649 4.315004 3.985916 4.811554 33 H 4.123121 4.471001 3.659849 5.449165 5.722602 34 H 2.942016 4.210120 4.680889 4.229873 5.209927 35 H 4.551448 3.774435 4.071499 5.567601 4.933474 36 H 3.381187 2.958795 5.335361 4.156255 3.803238 37 H 4.574384 4.589655 4.290035 5.532068 5.540546 38 H 3.962681 2.851453 4.917950 5.012593 4.165491 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656488 1.082680 3.413395 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335580 4.693693 7.095114 3.997582 5.204935 43 H 7.567752 8.282185 2.213693 8.914861 9.544959 44 H 5.408570 4.672786 8.125190 5.877522 5.188417 45 H 9.249264 9.498276 2.735438 10.614104 10.840237 46 H 7.330640 6.551152 2.673433 8.581844 7.912472 47 H 11.257848 11.134435 4.655182 12.619676 12.511558 48 H 9.761999 8.771661 4.633878 10.984086 10.096355 21 22 23 24 25 21 C 0.000000 22 C 6.837813 0.000000 23 C 4.756557 8.826139 0.000000 24 C 7.934560 2.536669 9.768390 0.000000 25 C 2.091530 7.702333 5.217806 8.162957 0.000000 26 C 9.018409 3.022559 11.072188 1.401369 9.328402 27 C 8.100276 3.766763 9.714148 1.400860 7.980584 28 C 10.094732 4.404358 12.174968 2.421965 10.202563 29 C 9.281084 4.948091 10.948982 2.422034 8.982020 30 C 10.212497 5.203010 12.118534 2.791751 10.044348 31 C 11.474844 6.616757 13.395557 4.229693 11.163306 32 H 4.769753 4.230482 4.838649 5.697222 5.924843 33 H 3.245722 3.817285 6.102043 4.692545 3.888683 34 H 2.642745 4.444871 5.188087 5.972085 4.134696 35 H 6.321337 4.870027 5.694111 4.863489 6.510869 36 H 5.984520 5.798457 4.302511 6.375355 6.461750 37 H 6.875139 4.677801 5.930649 5.330815 7.535793 38 H 3.770863 5.622293 5.056987 5.623106 3.250998 39 H 4.680498 7.217184 3.372257 7.354251 4.238033 40 H 4.581420 8.524505 2.163060 9.986850 5.829526 41 H 5.641850 9.388827 2.141541 9.781191 5.300079 42 H 1.081185 6.861989 4.882251 8.273767 3.152447 43 H 7.557579 1.079923 9.796759 2.941683 8.488377 44 H 3.135873 8.551681 5.751262 8.775013 1.080506 45 H 9.163001 2.726935 11.317275 2.161999 9.694904 46 H 7.454906 4.031106 8.803340 2.146696 7.218838 47 H 10.969188 5.068157 13.169611 3.406309 11.139336 48 H 9.610253 5.890339 11.100748 3.406711 9.086187 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805506 6.152555 8.075685 7.531572 8.391765 33 H 5.792724 4.971657 6.892162 6.215974 7.073036 34 H 7.002954 6.439680 8.235334 7.760956 8.568226 35 H 6.183864 4.662487 7.124307 5.845839 6.978323 36 H 7.651081 6.349444 8.708739 7.584985 8.678828 37 H 6.461441 5.534650 7.555075 6.775390 7.690720 38 H 6.962022 5.267233 7.824814 6.357189 7.560724 39 H 8.745055 6.945557 9.631535 8.025164 9.310939 40 H 11.157771 10.230830 12.393539 11.562803 12.578040 41 H 11.162449 9.422361 12.094515 10.502152 11.793641 42 H 9.287855 8.600840 10.443795 9.836338 10.691870 43 H 2.916093 4.304246 4.246767 5.302418 5.276889 44 H 9.947173 8.448646 10.720520 9.341130 10.442373 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398665 3.329164 0.000000 34 H 9.946917 2.562138 1.782539 0.000000 35 H 8.226906 3.061649 4.269608 4.699687 0.000000 36 H 9.963400 2.502392 4.747984 4.521843 1.777480 37 H 9.003322 2.488095 4.909165 4.831489 1.774752 38 H 8.741199 4.038719 2.568016 3.507107 3.450681 39 H 10.467929 4.301061 4.513786 4.670727 3.444617 40 H 13.943080 4.520721 6.127512 4.696258 6.453732 41 H 12.943854 5.785756 6.577199 6.217356 5.484678 42 H 12.000914 4.678426 3.636455 2.534656 6.707181 43 H 6.618953 5.166569 4.632183 5.206712 5.932625 44 H 11.473220 6.864985 4.778306 5.186492 7.124820 45 H 4.587350 6.825797 5.997201 7.006970 6.639283 46 H 4.600700 5.592628 4.468087 5.939803 3.822112 47 H 2.674357 8.951049 7.786858 9.075404 8.139026 48 H 2.673183 8.068003 6.701638 8.300836 6.074228 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963814 4.801231 0.000000 39 H 3.095571 4.632689 2.389881 0.000000 40 H 4.975491 6.200921 5.988355 4.955792 0.000000 41 H 4.460491 6.230151 4.724756 2.501792 4.297665 42 H 6.205222 6.991482 4.582162 5.346224 4.212521 43 H 6.842708 5.654934 6.600622 8.272142 9.365418 44 H 7.148531 8.296895 3.768045 4.598898 6.604840 45 H 7.950812 6.661154 7.482090 9.248869 11.196748 46 H 5.533372 4.945347 4.345946 5.923670 9.468853 47 H 9.689013 8.460591 8.859078 10.691139 13.301384 48 H 7.840479 7.199128 6.449693 8.003787 11.902853 41 42 43 44 45 41 H 0.000000 42 H 6.127868 0.000000 43 H 10.431209 7.513239 0.000000 44 H 5.502920 4.168881 9.341035 0.000000 45 H 11.600607 9.310695 2.267063 10.392981 0.000000 46 H 8.400484 8.022807 4.774070 7.655283 4.295411 47 H 13.147648 11.271465 4.702735 11.667792 2.461253 48 H 10.446531 10.256006 6.322293 9.330797 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611747206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2337 1763. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000690 -0.000003208 -0.000001945 2 9 0.000000535 -0.000002410 -0.000000091 3 9 -0.000000196 0.000001276 0.000000652 4 8 -0.000000335 0.000001432 0.000000664 5 7 0.000000181 -0.000001263 0.000003068 6 7 0.000000083 -0.000000177 -0.000001412 7 7 -0.000000295 0.000000254 0.000003768 8 7 0.000000113 -0.000001219 0.000005266 9 7 -0.000000542 0.000002750 -0.000001072 10 6 0.000000102 0.000000001 0.000000266 11 6 0.000000290 -0.000000494 -0.000001559 12 6 0.000000211 -0.000001484 0.000001518 13 6 0.000000105 0.000000394 0.000000413 14 6 -0.000000048 0.000001056 -0.000002729 15 6 0.000000410 -0.000001022 -0.000001721 16 6 0.000000003 -0.000000989 0.000000306 17 6 -0.000000585 0.000001942 0.000000432 18 6 0.000000372 -0.000001183 -0.000001844 19 6 0.000000038 -0.000000586 0.000000125 20 6 -0.000000561 0.000002235 0.000000828 21 6 -0.000000021 -0.000001797 0.000003928 22 6 0.000000678 -0.000002673 -0.000002020 23 6 -0.000000208 0.000001031 0.000000516 24 6 0.000000170 -0.000000312 -0.000001569 25 6 -0.000000478 0.000000082 0.000005403 26 6 0.000000234 -0.000001145 -0.000002065 27 6 -0.000000220 0.000001311 -0.000000947 28 6 0.000000182 -0.000000451 -0.000001689 29 6 -0.000000611 0.000002179 -0.000001041 30 6 -0.000000316 0.000001236 -0.000001216 31 6 -0.000000000 0.000002174 -0.000001394 32 1 0.000000360 -0.000001415 -0.000001928 33 1 0.000000148 -0.000001394 0.000001551 34 1 0.000000457 -0.000002616 0.000001087 35 1 -0.000000263 0.000002008 -0.000002399 36 1 -0.000000187 0.000001474 -0.000002714 37 1 0.000000107 0.000000668 -0.000004022 38 1 -0.000000453 0.000001550 0.000001897 39 1 -0.000000627 0.000002894 0.000000802 40 1 0.000000344 -0.000001593 0.000000062 41 1 -0.000000744 0.000003473 0.000001025 42 1 0.000000438 -0.000003189 0.000003493 43 1 0.000000918 -0.000003752 -0.000002008 44 1 -0.000000575 0.000000993 0.000006238 45 1 0.000000656 -0.000002432 -0.000002445 46 1 -0.000000319 0.000001993 -0.000000732 47 1 0.000000384 -0.000001028 -0.000002209 48 1 -0.000000622 0.000003425 -0.000000535 ------------------------------------------------------------------- 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 0.000000347 RMS 0.000000074 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= 4.27D-11 DEPred=-6.18D-11 R=-6.92D-01 Trust test=-6.92D-01 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.10086478D-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: 0.56091 0.43909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61872 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 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 -0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 -0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 0.00000 -0.00000 1.79325 A8 1.79207 0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 -0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 -0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.05316 D62 -1.03916 0.00000 0.00000 -0.00000 -0.00000 -1.03916 D63 1.86192 0.00000 0.00000 -0.00000 -0.00000 1.86192 D64 -1.28301 0.00000 0.00000 -0.00000 -0.00000 -1.28302 D65 -2.25662 0.00000 0.00000 -0.00000 0.00000 -2.25662 D66 0.88163 0.00000 0.00000 -0.00000 -0.00000 0.88163 D67 -0.17297 0.00000 0.00000 -0.00000 0.00000 -0.17297 D68 2.96528 0.00000 0.00000 -0.00000 -0.00000 2.96528 D69 0.00760 0.00000 -0.00000 0.00000 0.00000 0.00760 D70 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14044 D71 -3.13517 -0.00000 -0.00000 -0.00000 -0.00000 -3.13517 D72 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D74 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00766 D75 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00004 D76 -3.13276 0.00000 -0.00000 0.00000 0.00000 -3.13276 D77 3.13596 0.00000 0.00000 -0.00000 0.00000 3.13596 D78 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D79 0.00300 0.00000 -0.00000 0.00000 0.00000 0.00300 D80 -3.13697 0.00000 -0.00000 0.00000 0.00000 -3.13697 D81 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 0.00000 -0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 -0.00000 -0.00000 -0.00000 -0.00000 -0.00701 D85 0.00516 -0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12664 0.00000 0.00000 0.00000 0.00000 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00710 0.00000 0.00000 -0.00000 0.00000 0.00710 D89 -2.95711 0.00000 0.00002 0.00001 0.00002 -2.95709 D90 0.18455 0.00000 0.00002 0.00001 0.00002 0.18457 D91 0.19263 0.00000 0.00002 0.00001 0.00002 0.19266 D92 -2.94889 0.00000 0.00002 0.00001 0.00002 -2.94887 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 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00000 0.00000 -3.13348 D102 0.02108 0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13519 -0.00000 -0.00000 0.00000 -0.00000 3.13519 D106 -0.00353 0.00000 -0.00000 0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 -0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 0.00000 -0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 -0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 -0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.292928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550564 2.613070 2 9 0 -3.555506 -0.924486 1.740378 3 9 0 -6.938737 -0.986775 -1.491326 4 8 0 -0.783484 0.306931 -1.221749 5 7 0 -2.203940 2.004668 0.784546 6 7 0 1.569243 -1.036891 0.238653 7 7 0 -1.994792 2.742633 -0.325238 8 7 0 -3.829911 3.466270 0.764796 9 7 0 8.696932 0.780184 -1.731234 10 6 0 -1.506684 -0.179444 -0.116632 11 6 0 -0.867547 -1.537789 0.291040 12 6 0 -1.387868 0.834098 1.047015 13 6 0 -2.976269 -0.397501 -0.489793 14 6 0 -0.783496 -2.491113 -0.903669 15 6 0 0.498765 -1.349438 0.899631 16 6 0 -3.934637 -0.764442 0.453135 17 6 0 -3.420282 -0.237480 -1.803048 18 6 0 2.669160 -0.932606 1.066610 19 6 0 -5.270055 -0.968568 0.152861 20 6 0 -4.752036 -0.433281 -2.158131 21 6 0 -3.306791 2.438566 1.412952 22 6 0 2.416283 -1.173653 2.389637 23 6 0 -5.651811 -0.795557 -1.168959 24 6 0 3.973952 -0.574157 0.479412 25 6 0 -2.993642 3.608026 -0.292568 26 6 0 5.158130 -0.666416 1.223083 27 6 0 4.034349 -0.132016 -0.848470 28 6 0 6.375400 -0.316940 0.660531 29 6 0 5.247170 0.218470 -1.422404 30 6 0 6.421054 0.127677 -0.666447 31 6 0 7.681723 0.489100 -1.256164 32 1 0 -1.519436 -1.969351 1.057736 33 1 0 -0.343559 1.144353 1.131942 34 1 0 -1.718977 0.407373 1.993644 35 1 0 -0.125217 -2.073266 -1.666057 36 1 0 -1.773571 -2.651021 -1.336569 37 1 0 -0.383522 -3.455334 -0.583047 38 1 0 -1.026600 1.241770 -1.341652 39 1 0 -2.695071 0.039471 -2.559115 40 1 0 -5.980300 -1.249135 0.920345 41 1 0 -5.093600 -0.310074 -3.178662 42 1 0 -3.674862 1.985506 2.323019 43 1 0 3.095588 -1.143314 3.228600 44 1 0 -3.115187 4.364801 -1.054153 45 1 0 5.135390 -1.024944 2.246356 46 1 0 3.117499 -0.064801 -1.421994 47 1 0 7.289598 -0.391535 1.238412 48 1 0 5.290841 0.562811 -2.449545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445123 0.000000 3 F 8.740841 4.679107 0.000000 4 O 4.531227 4.239656 6.295513 0.000000 5 N 4.975512 3.364563 6.045381 2.987512 0.000000 6 N 2.561245 5.341428 8.682227 3.077979 4.877088 7 N 5.885793 4.488914 6.301654 2.864201 1.349057 8 N 7.045058 4.506195 5.880859 4.817520 2.186425 9 N 9.345236 12.848354 15.737022 9.505884 11.254222 10 C 3.802582 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351362 2.387172 3.818180 12 C 3.569804 2.876112 6.369529 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953228 4.138760 6.363597 2.816065 5.007971 15 C 1.744558 4.162277 7.820782 2.981270 4.309046 16 C 5.225257 1.351425 3.585384 3.725968 3.282243 17 C 6.219612 3.611942 3.610836 2.754450 3.633505 18 C 2.535012 6.261030 9.942720 4.323632 5.696862 19 C 6.536643 2.337056 2.342687 4.862691 4.317432 20 C 7.373749 4.107473 2.352158 4.144168 4.593010 21 C 5.820244 3.388094 5.775710 4.225233 1.341433 22 C 1.715280 6.012144 10.129818 5.047053 5.833052 23 C 7.480528 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642349 11.096885 5.128690 6.701477 25 C 7.009131 4.999222 6.173572 4.079878 2.086759 26 C 4.698480 8.732791 12.401809 6.498261 7.843920 27 C 4.972886 8.058290 11.025086 4.852168 6.793262 28 C 6.073749 10.007900 13.503533 7.428446 8.888774 29 C 6.290308 9.423196 12.245558 6.034640 7.973717 30 C 6.755954 10.316569 13.431547 7.228130 8.945333 31 C 8.189650 11.715493 14.696645 8.467237 10.207241 32 H 2.789400 2.388163 6.068937 3.304412 4.041782 33 H 3.266428 3.868706 7.410777 2.536665 2.078904 34 H 3.217480 2.282724 6.429196 3.350222 2.061178 35 H 4.400461 4.968941 6.901816 2.509196 5.191926 36 H 4.818615 3.952698 5.428869 3.121367 5.134179 37 H 3.891809 4.676000 7.063257 3.836997 5.915729 38 H 5.159596 4.537282 6.319983 0.973348 2.547324 39 H 6.418939 4.489454 4.494670 2.348243 3.909383 40 H 6.954110 2.580209 2.608369 5.832392 4.986639 41 H 8.326052 5.190393 2.590281 4.773605 5.423577 42 H 5.677798 2.970146 5.834086 4.872685 2.128586 43 H 2.451422 6.819072 11.090081 6.079146 6.630851 44 H 7.964982 5.998319 6.591663 4.683080 3.127525 45 H 4.424148 8.706192 12.639473 6.988184 8.073487 46 H 4.904783 7.434289 10.098650 3.923768 6.121212 47 H 6.774657 10.869787 14.500045 8.468465 9.801788 48 H 7.116451 9.900775 12.364546 6.202450 8.289151 6 7 8 9 10 6 N 0.000000 7 N 5.225430 0.000000 8 N 7.050258 2.253771 0.000000 9 N 7.614865 10.960885 13.052471 0.000000 10 C 3.212906 2.969899 4.411975 10.375047 0.000000 11 C 2.488290 4.469060 5.834437 10.046982 1.555569 12 C 3.591455 2.427744 3.601604 10.460629 1.547726 13 C 4.647701 3.294058 4.151075 11.797954 1.531821 14 C 2.992497 5.403139 6.896001 10.063039 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514791 4.082700 4.243469 12.911773 2.561604 17 C 5.450042 3.618980 4.525415 12.160086 2.551318 18 C 1.380655 6.098940 7.853606 6.862624 4.405110 19 C 6.840177 4.972820 4.702794 14.201573 3.854647 20 C 6.787302 4.587845 4.959871 13.510347 3.842455 21 C 6.101925 2.198886 1.322851 12.519005 3.526186 22 C 2.315797 6.493491 7.948832 7.761805 4.760200 23 C 7.360925 5.157949 5.022141 14.445952 4.320771 24 C 2.460633 6.875643 8.792427 5.387740 5.527064 25 C 6.532791 1.321996 1.355529 12.113462 4.072705 26 C 3.739849 8.073612 9.903232 4.831538 6.815551 27 C 2.842074 6.699845 8.797550 4.832293 5.589355 28 C 4.878059 8.966205 10.884480 3.509093 7.921498 29 C 4.226368 7.747334 9.885618 3.508812 6.890422 30 C 5.071045 8.819347 10.875520 2.595989 7.952713 31 C 6.474993 9.978976 12.060909 1.158047 9.282903 32 H 3.328711 4.933698 5.913551 10.941320 2.140811 33 H 3.035556 2.721110 4.204847 9.490041 2.159684 34 H 3.997284 3.302533 3.914455 11.068191 2.200610 35 H 2.751942 5.337227 7.093678 9.272364 2.809935 36 H 4.032511 5.492107 6.787159 11.025441 2.769146 37 H 3.215174 6.409170 7.848750 10.085266 3.494352 38 H 3.798428 2.055014 4.152598 9.742275 1.936750 39 H 5.212526 3.575987 4.907056 11.446037 2.725052 40 H 7.583228 5.776674 5.184921 15.052247 4.715167 41 H 7.523282 5.202275 5.604333 13.909079 4.717950 42 H 6.401570 3.226319 2.155171 13.074825 3.916618 43 H 3.358696 7.324091 8.676470 7.724950 5.770661 44 H 7.265913 2.101911 2.150991 12.362607 4.910843 45 H 4.092484 8.464469 10.136205 5.635982 7.100404 46 H 2.469778 5.934651 8.094258 5.651522 4.806265 47 H 5.842814 9.923100 11.779238 3.488884 8.902567 48 H 4.861661 7.895869 10.097038 3.487790 7.224940 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840833 4.494066 17 C 3.548587 3.660852 1.395491 3.583349 4.888748 18 C 3.670975 4.425054 5.880442 4.269869 2.216359 19 C 4.441304 4.372698 2.449608 4.854236 5.829409 20 C 4.723096 4.816309 2.436798 4.643022 6.144929 21 C 4.797916 2.527943 3.431174 6.002956 5.393953 22 C 3.914108 4.506136 6.162235 4.777044 2.434727 23 C 5.056845 5.074201 2.788950 5.161954 6.512712 24 C 4.940059 5.572654 7.019696 5.312339 3.585327 25 C 5.598240 3.473855 4.010417 6.515956 6.180185 26 C 6.159284 6.718083 8.317133 6.569286 4.720257 27 C 5.225253 5.824662 7.024806 5.364701 4.127752 28 C 7.354405 7.857645 9.422496 7.643529 5.971437 29 C 6.588634 7.106388 8.299043 6.631731 5.513395 30 C 7.537524 8.025849 9.413644 7.669412 6.301427 31 C 8.921442 9.363820 10.722227 8.981417 7.721564 32 H 1.095001 2.806555 2.643467 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721662 1.089878 2.897595 4.203660 3.033418 35 H 2.160560 4.172267 3.510027 1.090488 2.737889 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766343 3.750259 39 H 3.735101 3.917190 2.133568 3.577495 4.908419 40 H 5.159417 5.044436 3.426072 5.645910 6.479874 41 H 5.604074 5.735671 3.423559 5.339430 6.999092 42 H 4.942020 2.860816 3.752154 6.229897 5.528747 43 H 4.948869 5.363847 7.158919 5.825762 3.494292 44 H 6.457709 4.456949 4.797636 7.243133 7.037786 45 H 6.334155 6.888204 8.583659 6.863346 4.839138 46 H 4.580914 5.215588 6.173629 4.623139 3.728003 47 H 8.291588 8.765685 10.410319 8.612293 6.866423 48 H 7.060387 7.543519 8.550317 6.972356 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767529 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402162 4.185302 6.869989 4.129261 4.805088 22 C 6.652194 7.247104 1.368375 8.007810 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910922 7.745817 1.475049 9.258178 9.116981 25 C 4.534316 4.153491 7.384581 5.130855 4.785858 26 C 9.125835 9.106625 2.508050 10.487312 10.473698 27 C 8.099314 7.516241 2.484395 9.395447 8.888562 28 C 10.321828 10.101036 3.778909 11.674715 11.479469 29 C 9.422810 8.687779 3.763815 10.700586 10.047397 30 C 10.454171 9.913481 4.266661 11.770941 11.286174 31 C 11.808170 11.139188 5.704587 13.109488 12.500507 32 H 2.765962 3.846645 4.315004 3.985914 4.811550 33 H 4.123121 4.471001 3.659850 5.449165 5.722602 34 H 2.942018 4.210123 4.680885 4.229875 5.209930 35 H 4.551448 3.774432 4.071501 5.567601 4.933472 36 H 3.381188 2.958791 5.335362 4.156255 3.803234 37 H 4.574384 4.589652 4.290035 5.532068 5.540542 38 H 3.962679 2.851452 4.917955 5.012591 4.165490 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335591 4.693708 7.095108 3.997596 5.204953 43 H 7.567749 8.282185 2.213693 8.914858 9.544958 44 H 5.408563 4.672784 8.125197 5.877513 5.188413 45 H 9.249265 9.498279 2.735437 10.614103 10.840238 46 H 7.330637 6.551153 2.673433 8.581843 7.912475 47 H 11.257850 11.134440 4.655182 12.619678 12.511562 48 H 9.761998 8.771664 4.633878 10.984087 10.096360 21 22 23 24 25 21 C 0.000000 22 C 6.837808 0.000000 23 C 4.756568 8.826137 0.000000 24 C 7.934559 2.536669 9.768391 0.000000 25 C 2.091530 7.702335 5.217803 8.162964 0.000000 26 C 9.018418 3.022559 11.072189 1.401369 9.328422 27 C 8.100263 3.766761 9.714149 1.400860 7.980577 28 C 10.094740 4.404358 12.174970 2.421965 10.202583 29 C 9.281073 4.948089 10.948984 2.422034 8.982015 30 C 10.212496 5.203009 12.118537 2.791751 10.044357 31 C 11.474843 6.616756 13.395561 4.229693 11.163316 32 H 4.769754 4.230482 4.838645 5.697222 5.924841 33 H 3.245720 3.817287 6.102043 4.692545 3.888682 34 H 2.642745 4.444865 5.188090 5.972080 4.134697 35 H 6.321341 4.870029 5.694110 4.863492 6.510869 36 H 5.984525 5.798457 4.302509 6.375357 6.461748 37 H 6.875142 4.677801 5.930647 5.330814 7.535792 38 H 3.770866 5.622298 5.056985 5.623112 3.250999 39 H 4.680510 7.217185 3.372257 7.354254 4.238038 40 H 4.581425 8.524501 2.163060 9.986849 5.829519 41 H 5.641864 9.388827 2.141541 9.781194 5.300082 42 H 1.081185 6.861980 4.882269 8.273761 3.152447 43 H 7.557572 1.079923 9.796757 2.941682 8.488379 44 H 3.135873 8.551685 5.751255 8.775023 1.080506 45 H 9.163017 2.726937 11.317274 2.161998 9.694932 46 H 7.454882 4.031103 8.803342 2.146696 7.218816 47 H 10.969202 5.068158 13.169614 3.406309 11.139363 48 H 9.610235 5.890337 11.100752 3.406711 9.086173 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805503 6.152557 8.075683 7.531574 8.391765 33 H 5.792735 4.971643 6.892171 6.215963 7.073035 34 H 7.002956 6.439668 8.235336 7.760945 8.568221 35 H 6.183859 4.662498 7.124304 5.845849 6.978326 36 H 7.651076 6.349454 8.708735 7.584994 8.678831 37 H 6.461430 5.534662 7.555066 6.775400 7.690720 38 H 6.962035 5.267231 7.824827 6.357189 7.560731 39 H 8.745060 6.945560 9.631541 8.025169 9.310945 40 H 11.157770 10.230829 12.393539 11.562803 12.578040 41 H 11.162451 9.422365 12.094519 10.502158 11.793647 42 H 9.287858 8.600824 10.443796 9.836323 10.691864 43 H 2.916095 4.304242 4.246768 5.302414 5.276887 44 H 9.947197 8.448641 10.720544 9.341128 10.442386 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398664 3.329166 0.000000 34 H 9.946913 2.562138 1.782539 0.000000 35 H 8.226909 3.061649 4.269608 4.699686 0.000000 36 H 9.963403 2.502391 4.747984 4.521844 1.777480 37 H 9.003322 2.488095 4.909166 4.831488 1.774752 38 H 8.741207 4.038719 2.568015 3.507107 3.450681 39 H 10.467936 4.301057 4.513787 4.670730 3.444613 40 H 13.943081 4.520718 6.127512 4.696260 6.453733 41 H 12.943861 5.785751 6.577199 6.217359 5.484675 42 H 12.000908 4.678428 3.636452 2.534655 6.707186 43 H 6.618951 5.166569 4.632184 5.206706 5.932627 44 H 11.473235 6.864982 4.778306 5.186492 7.124820 45 H 4.587350 6.825792 5.997221 7.006978 6.639272 46 H 4.600700 5.592633 4.468061 5.939784 3.822134 47 H 2.674357 8.951046 7.786872 9.075409 8.139019 48 H 2.673183 8.068007 6.701619 8.300821 6.074244 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801231 0.000000 39 H 3.095566 4.632684 2.389882 0.000000 40 H 4.975492 6.200921 5.988353 4.955792 0.000000 41 H 4.460486 6.230145 4.724755 2.501792 4.297665 42 H 6.205230 6.991486 4.582166 5.346239 4.212534 43 H 6.842708 5.654935 6.600626 8.272143 9.365414 44 H 7.148528 8.296893 3.768046 4.598901 6.604830 45 H 7.950800 6.661134 7.482107 9.248873 11.196746 46 H 5.533389 4.945371 4.345934 5.923672 9.468851 47 H 9.689006 8.460576 8.859095 10.691145 13.301385 48 H 7.840494 7.199146 6.449688 8.003791 11.902853 41 42 43 44 45 41 H 0.000000 42 H 6.127886 0.000000 43 H 10.431208 7.513227 0.000000 44 H 5.502918 4.168881 9.341040 0.000000 45 H 11.600608 9.310705 2.267070 10.393014 0.000000 46 H 8.400488 8.022783 4.774065 7.655263 4.295411 47 H 13.147653 11.271472 4.702738 11.667825 2.461254 48 H 10.446538 10.255986 6.322288 9.330785 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611286749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1451 406. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000807 -0.000003090 -0.000002023 2 9 0.000000486 -0.000002423 -0.000000168 3 9 -0.000000364 0.000001292 0.000000617 4 8 -0.000000310 0.000001373 0.000000667 5 7 -0.000000034 -0.000001055 0.000003236 6 7 0.000000158 -0.000000190 -0.000001630 7 7 -0.000000361 0.000000200 0.000004079 8 7 -0.000000181 -0.000001264 0.000005286 9 7 -0.000000505 0.000002742 -0.000001105 10 6 -0.000000095 -0.000000012 0.000000250 11 6 0.000000142 -0.000000435 -0.000001596 12 6 0.000000187 -0.000001375 0.000001502 13 6 -0.000000195 0.000000295 0.000000281 14 6 -0.000000029 0.000001013 -0.000002739 15 6 0.000000239 -0.000001159 -0.000001607 16 6 0.000000231 -0.000000796 0.000000040 17 6 -0.000000306 0.000001910 0.000000855 18 6 0.000000312 -0.000001029 -0.000001608 19 6 0.000000176 -0.000000609 0.000000319 20 6 -0.000000494 0.000002275 0.000000717 21 6 0.000000304 -0.000002140 0.000003868 22 6 0.000000695 -0.000002871 -0.000001896 23 6 -0.000000251 0.000000931 0.000000540 24 6 0.000000190 -0.000000304 -0.000001592 25 6 -0.000000271 0.000000206 0.000005179 26 6 0.000000389 -0.000001115 -0.000001984 27 6 -0.000000181 0.000001317 -0.000001107 28 6 0.000000182 -0.000000320 -0.000001923 29 6 -0.000000279 0.000002087 -0.000000904 30 6 -0.000000185 0.000001270 -0.000001366 31 6 -0.000000425 0.000002093 -0.000001159 32 1 0.000000443 -0.000001429 -0.000001915 33 1 0.000000234 -0.000001468 0.000001608 34 1 0.000000479 -0.000002546 0.000000994 35 1 -0.000000259 0.000002004 -0.000002404 36 1 -0.000000110 0.000001488 -0.000002685 37 1 0.000000113 0.000000654 -0.000004030 38 1 -0.000000429 0.000001520 0.000001866 39 1 -0.000000654 0.000002919 0.000000836 40 1 0.000000300 -0.000001601 0.000000063 41 1 -0.000000786 0.000003489 0.000000971 42 1 0.000000434 -0.000003116 0.000003418 43 1 0.000000871 -0.000003756 -0.000002095 44 1 -0.000000601 0.000001064 0.000006214 45 1 0.000000629 -0.000002360 -0.000002409 46 1 -0.000000361 0.000001933 -0.000000760 47 1 0.000000324 -0.000000963 -0.000002181 48 1 -0.000000656 0.000003350 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000042 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -4.23D-11 DEPred=-2.29D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.03103843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64890 0.35110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 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 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 0.00000 0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 -0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91788 0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 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0.00000 1.92503 A55 2.13964 -0.00000 0.00000 -0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 -0.00000 -0.00000 1.92125 A58 2.10964 0.00000 -0.00000 0.00000 -0.00000 2.10963 A59 2.25226 -0.00000 0.00000 -0.00000 0.00000 2.25226 A60 2.06664 0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 -0.00000 -0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 -0.00000 0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 -0.00000 0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 -0.00000 0.00000 2.09990 A71 2.07696 0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 0.00000 2.10572 A73 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-3.13882 D115 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 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 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.540607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550569 2.613069 2 9 0 -3.555506 -0.924487 1.740378 3 9 0 -6.938739 -0.986770 -1.491325 4 8 0 -0.783484 0.306928 -1.221749 5 7 0 -2.203937 2.004667 0.784546 6 7 0 1.569242 -1.036892 0.238653 7 7 0 -1.994785 2.742635 -0.325235 8 7 0 -3.829907 3.466271 0.764793 9 7 0 8.696929 0.780191 -1.731235 10 6 0 -1.506684 -0.179445 -0.116632 11 6 0 -0.867548 -1.537792 0.291041 12 6 0 -1.387868 0.834096 1.047015 13 6 0 -2.976269 -0.397501 -0.489792 14 6 0 -0.783497 -2.491115 -0.903669 15 6 0 0.498764 -1.349440 0.899631 16 6 0 -3.934638 -0.764443 0.453135 17 6 0 -3.420283 -0.237479 -1.803047 18 6 0 2.669160 -0.932607 1.066610 19 6 0 -5.270056 -0.968567 0.152862 20 6 0 -4.752036 -0.433278 -2.158130 21 6 0 -3.306790 2.438565 1.412949 22 6 0 2.416283 -1.173659 2.389637 23 6 0 -5.651811 -0.795555 -1.168959 24 6 0 3.973951 -0.574158 0.479412 25 6 0 -2.993634 3.608029 -0.292567 26 6 0 5.158129 -0.666409 1.223085 27 6 0 4.034349 -0.132022 -0.848472 28 6 0 6.375398 -0.316931 0.660532 29 6 0 5.247168 0.218465 -1.422406 30 6 0 6.421052 0.127681 -0.666447 31 6 0 7.681720 0.489105 -1.256164 32 1 0 -1.519437 -1.969353 1.057737 33 1 0 -0.343558 1.144350 1.131944 34 1 0 -1.718978 0.407371 1.993643 35 1 0 -0.125216 -2.073269 -1.666056 36 1 0 -1.773571 -2.651022 -1.336570 37 1 0 -0.383523 -3.455336 -0.583047 38 1 0 -1.026598 1.241768 -1.341651 39 1 0 -2.695071 0.039472 -2.559114 40 1 0 -5.980301 -1.249133 0.920345 41 1 0 -5.093601 -0.310070 -3.178661 42 1 0 -3.674865 1.985503 2.323013 43 1 0 3.095589 -1.143322 3.228599 44 1 0 -3.115176 4.364805 -1.054151 45 1 0 5.135389 -1.024932 2.246360 46 1 0 3.117499 -0.064813 -1.421998 47 1 0 7.289596 -0.391520 1.238415 48 1 0 5.290840 0.562802 -2.449548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531227 4.239656 6.295513 0.000000 5 N 4.975514 3.364565 6.045382 2.987512 0.000000 6 N 2.561245 5.341428 8.682227 3.077977 4.877085 7 N 5.885794 4.488919 6.301659 2.864202 1.349057 8 N 7.045061 4.506197 5.880857 4.817519 2.186425 9 N 9.345236 12.848353 15.737020 9.505881 11.254216 10 C 3.802583 2.863782 5.661164 1.407430 2.463460 11 C 2.834448 3.114778 6.351363 2.387172 3.818180 12 C 3.569806 2.876112 6.369529 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826809 14 C 3.953227 4.138761 6.363599 2.816064 5.007971 15 C 1.744557 4.162277 7.820783 2.981270 4.309046 16 C 5.225258 1.351425 3.585384 3.725968 3.282244 17 C 6.219613 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261030 9.942720 4.323631 5.696860 19 C 6.536645 2.337056 2.342687 4.862691 4.317433 20 C 7.373751 4.107473 2.352159 4.144167 4.593009 21 C 5.820247 3.388095 5.775706 4.225232 1.341433 22 C 1.715280 6.012146 10.129819 5.047054 5.833053 23 C 7.480529 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642349 11.096885 5.128689 6.701474 25 C 7.009133 4.999226 6.173577 4.079879 2.086759 26 C 4.698481 8.732791 12.401809 6.498258 7.843914 27 C 4.972886 8.058290 11.025085 4.852167 6.793261 28 C 6.073749 10.007899 13.503533 7.428443 8.888767 29 C 6.290309 9.423196 12.245557 6.034638 7.973715 30 C 6.755955 10.316568 13.431546 7.228128 8.945328 31 C 8.189651 11.715492 14.696643 8.467234 10.207235 32 H 2.789399 2.388163 6.068939 3.304411 4.041783 33 H 3.266428 3.868706 7.410777 2.536667 2.078904 34 H 3.217483 2.282723 6.429194 3.350222 2.061178 35 H 4.400459 4.968942 6.901819 2.509195 5.191926 36 H 4.818615 3.952699 5.428871 3.121366 5.134179 37 H 3.891808 4.676000 7.063260 3.836996 5.915730 38 H 5.159596 4.537283 6.319983 0.973348 2.547324 39 H 6.418940 4.489454 4.494670 2.348242 3.909382 40 H 6.954112 2.580209 2.608369 5.832392 4.986640 41 H 8.326053 5.190393 2.590282 4.773604 5.423576 42 H 5.677802 2.970144 5.834078 4.872683 2.128586 43 H 2.451421 6.819073 11.090082 6.079147 6.630853 44 H 7.964983 5.998324 6.591670 4.683081 3.127525 45 H 4.424148 8.706191 12.639474 6.988182 8.073479 46 H 4.904783 7.434289 10.098650 3.923768 6.121214 47 H 6.774657 10.869786 14.500045 8.468462 9.801779 48 H 7.116451 9.900775 12.364544 6.202449 8.289151 6 7 8 9 10 6 N 0.000000 7 N 5.225426 0.000000 8 N 7.050256 2.253771 0.000000 9 N 7.614865 10.960874 13.052463 0.000000 10 C 3.212905 2.969901 4.411975 10.375045 0.000000 11 C 2.488290 4.469061 5.834437 10.046982 1.555569 12 C 3.591454 2.427744 3.601604 10.460626 1.547727 13 C 4.647700 3.294062 4.151074 11.797953 1.531821 14 C 2.992497 5.403141 6.896000 10.063040 2.546810 15 C 1.296341 4.946025 6.476623 8.869424 2.534463 16 C 5.514791 4.082705 4.243470 12.911771 2.561604 17 C 5.450042 3.618984 4.525412 12.160083 2.551318 18 C 1.380655 6.098936 7.853604 6.862625 4.405109 19 C 6.840177 4.972825 4.702794 14.201571 3.854647 20 C 6.787302 4.587849 4.959868 13.510345 3.842455 21 C 6.101923 2.198886 1.322852 12.519000 3.526185 22 C 2.315797 6.493490 7.948834 7.761805 4.760201 23 C 7.360925 5.157954 5.022139 14.445950 4.320771 24 C 2.460633 6.875637 8.792424 5.387740 5.527063 25 C 6.532788 1.321996 1.355529 12.113451 4.072706 26 C 3.739850 8.073602 9.903225 4.831538 6.815549 27 C 2.842074 6.699842 8.797548 4.832293 5.589354 28 C 4.878059 8.966194 10.884472 3.509093 7.921496 29 C 4.226368 7.747329 9.885615 3.508811 6.890421 30 C 5.071045 8.819338 10.875514 2.595989 7.952711 31 C 6.474993 9.978967 12.060901 1.158047 9.282901 32 H 3.328711 4.933700 5.913552 10.941320 2.140811 33 H 3.035554 2.721109 4.204848 9.490037 2.159684 34 H 3.997284 3.302533 3.914455 11.068190 2.200610 35 H 2.751942 5.337229 7.093678 9.272363 2.809935 36 H 4.032511 5.492110 6.787158 11.025441 2.769146 37 H 3.215176 6.409171 7.848750 10.085269 3.494352 38 H 3.798426 2.055016 4.152597 9.742269 1.936750 39 H 5.212525 3.575990 4.907052 11.446034 2.725052 40 H 7.583228 5.776679 5.184922 15.052246 4.715167 41 H 7.523282 5.202279 5.604328 13.909077 4.717950 42 H 6.401569 3.226319 2.155171 13.074822 3.916616 43 H 3.358696 7.324091 8.676473 7.724951 5.770662 44 H 7.265909 2.101911 2.150991 12.362593 4.910845 45 H 4.092485 8.464457 10.136196 5.635982 7.100402 46 H 2.469777 5.934652 8.094261 5.651522 4.806265 47 H 5.842814 9.923087 11.779228 3.488884 8.902565 48 H 4.861660 7.895866 10.097036 3.487789 7.224940 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840834 4.494067 17 C 3.548588 3.660852 1.395490 3.583350 4.888748 18 C 3.670975 4.425053 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854238 5.829409 20 C 4.723097 4.816308 2.436798 4.643024 6.144930 21 C 4.797916 2.527943 3.431172 6.002955 5.393953 22 C 3.914108 4.506138 6.162236 4.777043 2.434727 23 C 5.056846 5.074201 2.788950 5.161956 6.512713 24 C 4.940059 5.572652 7.019695 5.312339 3.585327 25 C 5.598242 3.473855 4.010420 6.515958 6.180185 26 C 6.159285 6.718079 8.317132 6.569288 4.720258 27 C 5.225253 5.824662 7.024805 5.364699 4.127751 28 C 7.354405 7.857641 9.422495 7.643531 5.971437 29 C 6.588633 7.106388 8.299043 6.631729 5.513395 30 C 7.537524 8.025846 9.413642 7.669412 6.301427 31 C 8.921442 9.363817 10.722226 8.981417 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117174 33 H 2.859294 1.092727 3.455213 4.189733 2.642435 34 H 2.721663 1.089878 2.897594 4.203661 3.033419 35 H 2.160560 4.172267 3.510028 1.090488 2.737888 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449988 2.685905 3.766343 3.750258 39 H 3.735101 3.917189 2.133568 3.577497 4.908419 40 H 5.159418 5.044436 3.426072 5.645912 6.479875 41 H 5.604075 5.735670 3.423559 5.339433 6.999093 42 H 4.942019 2.860816 3.752149 6.229895 5.528747 43 H 4.948869 5.363849 7.158920 5.825760 3.494292 44 H 6.457710 4.456950 4.797641 7.243135 7.037786 45 H 6.334157 6.888199 8.583658 6.863350 4.839139 46 H 4.580913 5.215591 6.173629 4.623134 3.728002 47 H 8.291589 8.765679 10.410318 8.612296 6.866424 48 H 7.060386 7.543519 8.550316 6.972353 6.151232 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767529 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402160 4.185298 6.869988 4.129259 4.805084 22 C 6.652195 7.247105 1.368375 8.007811 8.521453 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910922 7.745816 1.475049 9.258178 9.116981 25 C 4.534321 4.153493 7.384577 5.130860 4.785861 26 C 9.125834 9.106624 2.508050 10.487312 10.473698 27 C 8.099314 7.516240 2.484395 9.395447 8.888561 28 C 10.321827 10.101034 3.778909 11.674714 11.479468 29 C 9.422809 8.687778 3.763815 10.700585 10.047395 30 C 10.454170 9.913479 4.266661 11.770940 11.286173 31 C 11.808169 11.139186 5.704587 13.109487 12.500505 32 H 2.765963 3.846646 4.315004 3.985915 4.811551 33 H 4.123121 4.471001 3.659848 5.449165 5.722602 34 H 2.942017 4.210122 4.680885 4.229874 5.209929 35 H 4.551449 3.774435 4.071500 5.567603 4.933474 36 H 3.381189 2.958793 5.335361 4.156257 3.803236 37 H 4.574385 4.589653 4.290036 5.532069 5.540544 38 H 3.962680 2.851453 4.917953 5.012592 4.165490 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656486 1.082680 3.413394 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335585 4.693702 7.095109 3.997590 5.204945 43 H 7.567750 8.282186 2.213693 8.914859 9.544959 44 H 5.408568 4.672788 8.125192 5.877520 5.188419 45 H 9.249264 9.498278 2.735437 10.614103 10.840238 46 H 7.330637 6.551153 2.673433 8.581843 7.912474 47 H 11.257849 11.134438 4.655182 12.619677 12.511561 48 H 9.761997 8.771663 4.633878 10.984086 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837811 0.000000 23 C 4.756564 8.826138 0.000000 24 C 7.934556 2.536669 9.768390 0.000000 25 C 2.091530 7.702335 5.217807 8.162958 0.000000 26 C 9.018413 3.022559 11.072189 1.401369 9.328412 27 C 8.100263 3.766762 9.714149 1.400860 7.980574 28 C 10.094734 4.404358 12.174969 2.421965 10.202572 29 C 9.281072 4.948090 10.948983 2.422034 8.982010 30 C 10.212492 5.203009 12.118536 2.791751 10.044348 31 C 11.474838 6.616757 13.395559 4.229693 11.163306 32 H 4.769754 4.230482 4.838646 5.697222 5.924843 33 H 3.245721 3.817287 6.102043 4.692542 3.888682 34 H 2.642745 4.444868 5.188088 5.972080 4.134697 35 H 6.321340 4.870027 5.694112 4.863491 6.510871 36 H 5.984523 5.798457 4.302511 6.375356 6.461750 37 H 6.875141 4.677801 5.930648 5.330816 7.535794 38 H 3.770865 5.622298 5.056986 5.623109 3.251000 39 H 4.680506 7.217185 3.372257 7.354253 4.238039 40 H 4.581423 8.524503 2.163060 9.986849 5.829524 41 H 5.641859 9.388828 2.141541 9.781193 5.300084 42 H 1.081185 6.861985 4.882261 8.273761 3.152447 43 H 7.557576 1.079923 9.796758 2.941683 8.488380 44 H 3.135873 8.551684 5.751262 8.775015 1.080506 45 H 9.163011 2.726936 11.317274 2.161998 9.694921 46 H 7.454885 4.031104 8.803341 2.146696 7.218818 47 H 10.969195 5.068158 13.169613 3.406309 11.139350 48 H 9.610235 5.890338 11.100750 3.406711 9.086170 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805504 6.152556 8.075684 7.531574 8.391765 33 H 5.792729 4.971643 6.892165 6.215962 7.073031 34 H 7.002954 6.439669 8.235334 7.760946 8.568220 35 H 6.183860 4.662495 7.124305 5.845847 6.978325 36 H 7.651078 6.349451 8.708736 7.584992 8.678830 37 H 6.461435 5.534660 7.555071 6.775399 7.690723 38 H 6.962030 5.267229 7.824821 6.357186 7.560726 39 H 8.745058 6.945559 9.631539 8.025167 9.310943 40 H 11.157770 10.230829 12.393538 11.562802 12.578040 41 H 11.162451 9.422364 12.094518 10.502156 11.793645 42 H 9.287856 8.600826 10.443794 9.836324 10.691862 43 H 2.916094 4.304243 4.246768 5.302415 5.276887 44 H 9.947185 8.448636 10.720531 9.341121 10.442374 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398660 3.329165 0.000000 34 H 9.946912 2.562139 1.782539 0.000000 35 H 8.226909 3.061649 4.269607 4.699687 0.000000 36 H 9.963403 2.502391 4.747983 4.521844 1.777480 37 H 9.003325 2.488095 4.909165 4.831489 1.774752 38 H 8.741202 4.038719 2.568016 3.507107 3.450681 39 H 10.467934 4.301058 4.513787 4.670729 3.444616 40 H 13.943080 4.520720 6.127512 4.696259 6.453734 41 H 12.943859 5.785753 6.577200 6.217357 5.484678 42 H 12.000906 4.678428 3.636453 2.534656 6.707184 43 H 6.618951 5.166568 4.632185 5.206709 5.932625 44 H 11.473222 6.864985 4.778306 5.186492 7.124822 45 H 4.587350 6.825793 5.997213 7.006975 6.639275 46 H 4.600700 5.592631 4.468065 5.939787 3.822128 47 H 2.674357 8.951047 7.786865 9.075406 8.139021 48 H 2.673183 8.068006 6.701621 8.300823 6.074240 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801231 0.000000 39 H 3.095567 4.632686 2.389881 0.000000 40 H 4.975494 6.200922 5.988354 4.955792 0.000000 41 H 4.460488 6.230148 4.724756 2.501792 4.297665 42 H 6.205227 6.991484 4.582164 5.346232 4.212528 43 H 6.842707 5.654934 6.600627 8.272144 9.365416 44 H 7.148531 8.296896 3.768047 4.598903 6.604837 45 H 7.950804 6.661141 7.482101 9.248872 11.196747 46 H 5.533384 4.945366 4.345935 5.923671 9.468851 47 H 9.689009 8.460582 8.859089 10.691143 13.301384 48 H 7.840490 7.199143 6.449686 8.003789 11.902853 41 42 43 44 45 41 H 0.000000 42 H 6.127878 0.000000 43 H 10.431209 7.513234 0.000000 44 H 5.502923 4.168881 9.341039 0.000000 45 H 11.600608 9.310702 2.267067 10.393000 0.000000 46 H 8.400487 8.022787 4.774067 7.655264 4.295411 47 H 13.147652 11.271468 4.702737 11.667808 2.461254 48 H 10.446536 10.255988 6.322289 9.330780 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610985231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3168 629. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000870 -0.000003159 -0.000001987 2 9 0.000000493 -0.000002414 -0.000000170 3 9 -0.000000378 0.000001248 0.000000596 4 8 -0.000000317 0.000001522 0.000000703 5 7 -0.000000069 -0.000001024 0.000003099 6 7 0.000000113 -0.000000186 -0.000001670 7 7 -0.000000312 0.000000134 0.000004131 8 7 -0.000000172 -0.000001181 0.000005448 9 7 -0.000000540 0.000002721 -0.000001069 10 6 -0.000000218 -0.000000005 0.000000244 11 6 0.000000136 -0.000000413 -0.000001610 12 6 0.000000155 -0.000001364 0.000001494 13 6 -0.000000241 0.000000314 0.000000349 14 6 -0.000000048 0.000001032 -0.000002736 15 6 0.000000308 -0.000001120 -0.000001608 16 6 0.000000349 -0.000000809 -0.000000049 17 6 -0.000000258 0.000001904 0.000000920 18 6 0.000000345 -0.000001211 -0.000001552 19 6 0.000000180 -0.000000621 0.000000352 20 6 -0.000000444 0.000002279 0.000000656 21 6 0.000000409 -0.000002187 0.000003910 22 6 0.000000606 -0.000002719 -0.000001895 23 6 -0.000000286 0.000000989 0.000000585 24 6 0.000000211 -0.000000305 -0.000001585 25 6 -0.000000266 0.000000057 0.000005025 26 6 0.000000394 -0.000001139 -0.000001978 27 6 -0.000000188 0.000001368 -0.000001123 28 6 0.000000176 -0.000000371 -0.000001899 29 6 -0.000000357 0.000002136 -0.000000937 30 6 -0.000000246 0.000001256 -0.000001299 31 6 -0.000000261 0.000002126 -0.000001264 32 1 0.000000426 -0.000001429 -0.000001915 33 1 0.000000187 -0.000001433 0.000001581 34 1 0.000000500 -0.000002573 0.000001014 35 1 -0.000000265 0.000001999 -0.000002397 36 1 -0.000000117 0.000001481 -0.000002687 37 1 0.000000119 0.000000651 -0.000004028 38 1 -0.000000404 0.000001492 0.000001860 39 1 -0.000000693 0.000002900 0.000000811 40 1 0.000000293 -0.000001606 0.000000062 41 1 -0.000000794 0.000003479 0.000000962 42 1 0.000000431 -0.000003097 0.000003423 43 1 0.000000863 -0.000003729 -0.000002089 44 1 -0.000000630 0.000001059 0.000006203 45 1 0.000000633 -0.000002397 -0.000002425 46 1 -0.000000371 0.000001968 -0.000000749 47 1 0.000000337 -0.000001009 -0.000002189 48 1 -0.000000657 0.000003384 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000052 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= 2.23D-11 DEPred=-4.54D-12 R=-4.91D+00 Trust test=-4.91D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-3.74830908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 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 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 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0.00000 2.10964 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 -0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08540 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 0.00000 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D121 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.464886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550549 2.613072 2 9 0 -3.555507 -0.924475 1.740379 3 9 0 -6.938736 -0.986799 -1.491327 4 8 0 -0.783488 0.306933 -1.221753 5 7 0 -2.203950 2.004672 0.784538 6 7 0 1.569245 -1.036884 0.238654 7 7 0 -1.994816 2.742628 -0.325255 8 7 0 -3.829916 3.466281 0.764801 9 7 0 8.696942 0.780167 -1.731231 10 6 0 -1.506686 -0.179439 -0.116634 11 6 0 -0.867545 -1.537782 0.291044 12 6 0 -1.387873 0.834107 1.047009 13 6 0 -2.976270 -0.397503 -0.489794 14 6 0 -0.783493 -2.491110 -0.903662 15 6 0 0.498766 -1.349426 0.899633 16 6 0 -3.934638 -0.764441 0.453135 17 6 0 -3.420283 -0.237492 -1.803050 18 6 0 2.669162 -0.932598 1.066611 19 6 0 -5.270055 -0.968574 0.152861 20 6 0 -4.752035 -0.433301 -2.158134 21 6 0 -3.306788 2.438581 1.412958 22 6 0 2.416285 -1.173640 2.389639 23 6 0 -5.651809 -0.795574 -1.168961 24 6 0 3.973956 -0.574156 0.479413 25 6 0 -2.993661 3.608028 -0.292575 26 6 0 5.158138 -0.666461 1.223071 27 6 0 4.034350 -0.131973 -0.848456 28 6 0 6.375409 -0.316989 0.660519 29 6 0 5.247172 0.218509 -1.422389 30 6 0 6.421061 0.127670 -0.666444 31 6 0 7.681731 0.489088 -1.256161 32 1 0 -1.519433 -1.969342 1.057742 33 1 0 -0.343565 1.144367 1.131935 34 1 0 -1.718980 0.407383 1.993639 35 1 0 -0.125214 -2.073265 -1.666051 36 1 0 -1.773567 -2.651021 -1.336562 37 1 0 -0.383517 -3.455329 -0.583037 38 1 0 -1.026610 1.241770 -1.341662 39 1 0 -2.695071 0.039456 -2.559118 40 1 0 -5.980299 -1.249139 0.920346 41 1 0 -5.093599 -0.310102 -3.178666 42 1 0 -3.674848 1.985529 2.323033 43 1 0 3.095591 -1.143297 3.228601 44 1 0 -3.115215 4.364796 -1.054164 45 1 0 5.135400 -1.025024 2.246332 46 1 0 3.117496 -0.064723 -1.421971 47 1 0 7.289611 -0.391621 1.238390 48 1 0 5.290840 0.562882 -2.449519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740840 4.679107 0.000000 4 O 4.531229 4.239656 6.295513 0.000000 5 N 4.975517 3.364557 6.045383 2.987513 0.000000 6 N 2.561245 5.341432 8.682228 3.077983 4.877095 7 N 5.885801 4.488902 6.301642 2.864199 1.349057 8 N 7.045059 4.506195 5.880884 4.817531 2.186425 9 N 9.345234 12.848361 15.737031 9.505896 11.254242 10 C 3.802584 2.863781 5.661164 1.407431 2.463459 11 C 2.834447 3.114780 6.351360 2.387172 3.818180 12 C 3.569809 2.876110 6.369531 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826808 14 C 3.953227 4.138763 6.363593 2.816065 5.007971 15 C 1.744557 4.162279 7.820782 2.981272 4.309049 16 C 5.225258 1.351425 3.585384 3.725968 3.282240 17 C 6.219611 3.611942 3.610837 2.754450 3.633508 18 C 2.535011 6.261033 9.942721 4.323638 5.696872 19 C 6.536644 2.337056 2.342688 4.862691 4.317430 20 C 7.373748 4.107473 2.352159 4.144167 4.593013 21 C 5.820242 3.388099 5.775738 4.225243 1.341432 22 C 1.715280 6.012148 10.129819 5.047058 5.833061 23 C 7.480527 3.588225 1.340398 4.991880 4.852347 24 C 3.981053 7.642353 11.096888 5.128699 6.701491 25 C 7.009136 4.999215 6.173577 4.079885 2.086759 26 C 4.698480 8.732800 12.401812 6.498275 7.843954 27 C 4.972885 8.058291 11.025090 4.852169 6.793255 28 C 6.073748 10.007908 13.503538 7.428461 8.888808 29 C 6.290307 9.423198 12.245565 6.034644 7.973715 30 C 6.755953 10.316574 13.431553 7.228141 8.945351 31 C 8.189649 11.715499 14.696652 8.467248 10.207259 32 H 2.789398 2.388166 6.068936 3.304412 4.041781 33 H 3.266434 3.868705 7.410779 2.536666 2.078904 34 H 3.217482 2.282722 6.429197 3.350221 2.061178 35 H 4.400459 4.968943 6.901813 2.509197 5.191927 36 H 4.818614 3.952700 5.428863 3.121367 5.134177 37 H 3.891807 4.676003 7.063252 3.836998 5.915729 38 H 5.159601 4.537280 6.319980 0.973348 2.547327 39 H 6.418938 4.489453 4.494671 2.348242 3.909387 40 H 6.954110 2.580208 2.608370 5.832392 4.986636 41 H 8.326051 5.190393 2.590282 4.773604 5.423581 42 H 5.677793 2.970161 5.834127 4.872696 2.128586 43 H 2.451423 6.819075 11.090082 6.079150 6.630859 44 H 7.964989 5.998310 6.591661 4.683086 3.127525 45 H 4.424147 8.706202 12.639474 6.988201 8.073535 46 H 4.904782 7.434285 10.098655 3.923760 6.121182 47 H 6.774656 10.869798 14.500050 8.468483 9.801832 48 H 7.116450 9.900775 12.364553 6.202450 8.289135 6 7 8 9 10 6 N 0.000000 7 N 5.225441 0.000000 8 N 7.050266 2.253771 0.000000 9 N 7.614866 10.960918 13.052492 0.000000 10 C 3.212910 2.969894 4.411984 10.375056 0.000000 11 C 2.488290 4.469057 5.834443 10.046984 1.555569 12 C 3.591461 2.427744 3.601604 10.460641 1.547726 13 C 4.647704 3.294047 4.151090 11.797964 1.531822 14 C 2.992496 5.403135 6.896011 10.063039 2.546810 15 C 1.296341 4.946030 6.476627 8.869425 2.534464 16 C 5.514794 4.082687 4.243479 12.911780 2.561604 17 C 5.450043 3.618971 4.525439 12.160095 2.551318 18 C 1.380655 6.098957 7.853613 6.862624 4.405114 19 C 6.840178 4.972806 4.702809 14.201580 3.854647 20 C 6.787303 4.587835 4.959899 13.510356 3.842455 21 C 6.101930 2.198886 1.322852 12.519017 3.526195 22 C 2.315797 6.493506 7.948836 7.761803 4.760204 23 C 7.360926 5.157937 5.022165 14.445960 4.320771 24 C 2.460633 6.875666 8.792439 5.387739 5.527070 25 C 6.532803 1.321996 1.355529 12.113493 4.072709 26 C 3.739846 8.073659 9.903266 4.831538 6.815562 27 C 2.842079 6.699844 8.797539 4.832293 5.589355 28 C 4.878057 8.966253 10.884515 3.509093 7.921509 29 C 4.226372 7.747340 9.885613 3.508811 6.890424 30 C 5.071046 8.819376 10.875537 2.595989 7.952721 31 C 6.474994 9.979008 12.060927 1.158047 9.282912 32 H 3.328710 4.933693 5.913556 10.941320 2.140811 33 H 3.035564 2.721116 4.204844 9.490054 2.159685 34 H 3.997287 3.302532 3.914453 11.068200 2.200609 35 H 2.751941 5.337226 7.093690 9.272365 2.809935 36 H 4.032510 5.492099 6.787171 11.025442 2.769146 37 H 3.215172 6.409166 7.848759 10.085262 3.494352 38 H 3.798437 2.055014 4.152608 9.742294 1.936750 39 H 5.212526 3.575981 4.907081 11.446048 2.725051 40 H 7.583229 5.776659 5.184932 15.052253 4.715167 41 H 7.523282 5.202266 5.604364 13.909089 4.717951 42 H 6.401573 3.226319 2.155170 13.074829 3.916631 43 H 3.358696 7.324108 8.676471 7.724945 5.770665 44 H 7.265927 2.101911 2.150991 12.362647 4.910846 45 H 4.092477 8.464528 10.136253 5.635983 7.100417 46 H 2.469788 5.934622 8.094226 5.651522 4.806258 47 H 5.842810 9.923160 11.779286 3.488884 8.902581 48 H 4.861666 7.895859 10.097018 3.487790 7.224940 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521242 2.530144 0.000000 14 C 1.530758 3.902237 3.059861 0.000000 15 C 1.507537 2.889454 3.861676 2.489880 0.000000 16 C 3.167236 3.064972 1.393638 3.840833 4.494067 17 C 3.548584 3.660854 1.395490 3.583344 4.888746 18 C 3.670975 4.425062 5.880445 4.269867 2.216359 19 C 4.441304 4.372698 2.449607 4.854234 5.829409 20 C 4.723093 4.816311 2.436797 4.643017 6.144928 21 C 4.797923 2.527942 3.431193 6.002966 5.393955 22 C 3.914109 4.506143 6.162238 4.777043 2.434727 23 C 5.056844 5.074203 2.788949 5.161950 6.512712 24 C 4.940060 5.572663 7.019701 5.312337 3.585327 25 C 5.598244 3.473856 4.010421 6.515961 6.180190 26 C 6.159281 6.718108 8.317142 6.569271 4.720255 27 C 5.225259 5.824654 7.024808 5.364716 4.127755 28 C 7.354403 7.857668 9.422505 7.643516 5.971435 29 C 6.588640 7.106385 8.299048 6.631744 5.513398 30 C 7.537525 8.025859 9.413651 7.669411 6.301427 31 C 8.921444 9.363832 10.722236 8.981417 7.721565 32 H 1.095001 2.806555 2.643467 2.158924 2.117173 33 H 2.859296 1.092727 3.455214 4.189735 2.642440 34 H 2.721661 1.089878 2.897595 4.203659 3.033419 35 H 2.160560 4.172268 3.510026 1.090488 2.737888 36 H 2.170087 4.239845 2.691070 1.092347 3.443577 37 H 2.162242 4.697344 4.010158 1.092017 2.722419 38 H 3.227528 2.449989 2.685902 3.766343 3.750263 39 H 3.735097 3.917191 2.133567 3.577489 4.908417 40 H 5.159417 5.044435 3.426072 5.645909 6.479874 41 H 5.604071 5.735673 3.423559 5.339424 6.999091 42 H 4.942029 2.860816 3.752180 6.229911 5.528748 43 H 4.948870 5.363853 7.158922 5.825761 3.494292 44 H 6.457711 4.456950 4.797636 7.243136 7.037792 45 H 6.334147 6.888239 8.583668 6.863319 4.839132 46 H 4.580925 5.215564 6.173628 4.623171 3.728009 47 H 8.291584 8.765716 10.410330 8.612273 6.866420 48 H 7.060396 7.543506 8.550320 6.972379 6.151237 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767531 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106939 2.428078 0.000000 21 C 3.402178 4.185327 6.869992 4.129282 4.805117 22 C 6.652196 7.247106 1.368375 8.007811 8.521453 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910926 7.745821 1.475049 9.258182 9.116985 25 C 4.534314 4.153500 7.384595 5.130854 4.785868 26 C 9.125842 9.106631 2.508049 10.487318 10.473703 27 C 8.099316 7.516244 2.484396 9.395450 8.888566 28 C 10.321836 10.101043 3.778909 11.674721 11.479475 29 C 9.422813 8.687785 3.763815 10.700590 10.047403 30 C 10.454177 9.913489 4.266661 11.770947 11.286181 31 C 11.808177 11.139197 5.704586 13.109495 12.500516 32 H 2.765963 3.846643 4.315003 3.985913 4.811548 33 H 4.123120 4.471003 3.659861 5.449165 5.722604 34 H 2.942017 4.210124 4.680890 4.229876 5.209932 35 H 4.551448 3.774429 4.071499 5.567600 4.933468 36 H 3.381187 2.958785 5.335360 4.156253 3.803227 37 H 4.574384 4.589647 4.290031 5.532065 5.540535 38 H 3.962677 2.851450 4.917966 5.012588 4.165487 39 H 3.355063 1.083638 6.547198 3.873177 2.148346 40 H 2.153589 3.872208 8.656487 1.082680 3.413395 41 H 3.839218 2.167390 8.869631 3.400558 1.083203 42 H 3.335618 4.693740 7.095107 3.997631 5.204991 43 H 7.567751 8.282186 2.213692 8.914860 9.544959 44 H 5.408556 4.672789 8.125214 5.877507 5.188417 45 H 9.249272 9.498284 2.735436 10.614108 10.840241 46 H 7.330636 6.551154 2.673435 8.581844 7.912478 47 H 11.257859 11.134449 4.655181 12.619685 12.511569 48 H 9.762000 8.771670 4.633879 10.984090 10.096367 21 22 23 24 25 21 C 0.000000 22 C 6.837808 0.000000 23 C 4.756595 8.826138 0.000000 24 C 7.934565 2.536668 9.768394 0.000000 25 C 2.091530 7.702346 5.217807 8.162983 0.000000 26 C 9.018443 3.022561 11.072193 1.401369 9.328465 27 C 8.100250 3.766758 9.714153 1.400860 7.980572 28 C 10.094765 4.404358 12.174976 2.421965 10.202628 29 C 9.281064 4.948086 10.948990 2.422033 8.982017 30 C 10.212505 5.203007 12.118543 2.791750 10.044384 31 C 11.474854 6.616755 13.395569 4.229693 11.163345 32 H 4.769759 4.230481 4.838643 5.697221 5.924842 33 H 3.245713 3.817296 6.102045 4.692557 3.888683 34 H 2.642742 4.444870 5.188091 5.972087 4.134695 35 H 6.321351 4.870028 5.694107 4.863490 6.510877 36 H 5.984537 5.798456 4.302504 6.375355 6.461751 37 H 6.875150 4.677799 5.930641 5.330810 7.535797 38 H 3.770875 5.622307 5.056982 5.623127 3.251007 39 H 4.680533 7.217185 3.372257 7.354258 4.238051 40 H 4.581442 8.524502 2.163060 9.986852 5.829515 41 H 5.641894 9.388827 2.141541 9.781197 5.300095 42 H 1.081185 6.861975 4.882308 8.273761 3.152447 43 H 7.557570 1.079923 9.796758 2.941680 8.488389 44 H 3.135873 8.551699 5.751253 8.775047 1.080506 45 H 9.163057 2.726941 11.317277 2.161998 9.694990 46 H 7.454849 4.031100 8.803344 2.146696 7.218786 47 H 10.969239 5.068159 13.169620 3.406309 11.139422 48 H 9.610213 5.890333 11.100758 3.406711 9.086158 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721613 3.722275 2.455585 2.455183 1.437942 32 H 6.805497 6.152562 8.075679 7.531579 8.391765 33 H 5.792767 4.971633 6.892199 6.215957 7.073048 34 H 7.002976 6.439660 8.235355 7.760940 8.568229 35 H 6.183845 4.662515 7.124292 5.845864 6.978326 36 H 7.651062 6.349468 8.708723 7.585008 8.678831 37 H 6.461406 5.534681 7.555045 6.775416 7.690717 38 H 6.962062 5.267232 7.824854 6.357194 7.560749 39 H 8.745066 6.945564 9.631549 8.025175 9.310953 40 H 11.157775 10.230831 12.393544 11.562806 12.578045 41 H 11.162455 9.422370 12.094525 10.502165 11.793654 42 H 9.287875 8.600808 10.443813 9.836310 10.691866 43 H 2.916098 4.304235 4.246768 5.302407 5.276882 44 H 9.947247 8.448640 10.720597 9.341135 10.442419 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875153 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398677 3.329167 0.000000 34 H 9.946921 2.562137 1.782539 0.000000 35 H 8.226910 3.061649 4.269609 4.699685 0.000000 36 H 9.963403 2.502391 4.747985 4.521842 1.777480 37 H 9.003319 2.488095 4.909168 4.831487 1.774752 38 H 8.741226 4.038719 2.568018 3.507108 3.450681 39 H 10.467946 4.301054 4.513788 4.670730 3.444608 40 H 13.943087 4.520718 6.127512 4.696260 6.453732 41 H 12.943870 5.785749 6.577202 6.217361 5.484669 42 H 12.000911 4.678438 3.636443 2.534653 6.707199 43 H 6.618946 5.166568 4.632193 5.206711 5.932626 44 H 11.473271 6.864982 4.778309 5.186491 7.124826 45 H 4.587351 6.825781 5.997266 7.007009 6.639247 46 H 4.600700 5.592643 4.468029 5.939762 3.822170 47 H 2.674358 8.951039 7.786911 9.075436 8.139001 48 H 2.673183 8.068015 6.701602 8.300808 6.074268 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963811 4.801231 0.000000 39 H 3.095558 4.632678 2.389879 0.000000 40 H 4.975490 6.200919 5.988350 4.955792 0.000000 41 H 4.460478 6.230138 4.724753 2.501793 4.297665 42 H 6.205249 6.991498 4.582176 5.346267 4.212566 43 H 6.842708 5.654933 6.600635 8.272144 9.365416 44 H 7.148529 8.296897 3.768052 4.598910 6.604821 45 H 7.950774 6.661092 7.482139 9.248878 11.196750 46 H 5.533419 4.945414 4.345916 5.923672 9.468852 47 H 9.688987 8.460544 8.859129 10.691154 13.301391 48 H 7.840517 7.199175 6.449683 8.003797 11.902856 41 42 43 44 45 41 H 0.000000 42 H 6.127926 0.000000 43 H 10.431209 7.513219 0.000000 44 H 5.502925 4.168880 9.341053 0.000000 45 H 11.600609 9.310735 2.267082 10.393078 0.000000 46 H 8.400492 8.022751 4.774057 7.655234 4.295411 47 H 13.147659 11.271498 4.702740 11.667893 2.461255 48 H 10.446547 10.255962 6.322279 9.330773 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617385 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6601251948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3385 3164. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000785 -0.000002872 -0.000001748 2 9 0.000000591 -0.000002449 -0.000000049 3 9 -0.000000066 0.000001340 0.000000699 4 8 -0.000000256 0.000001306 0.000000794 5 7 0.000000584 -0.000001225 0.000003257 6 7 0.000000053 0.000000025 -0.000001601 7 7 -0.000000179 0.000000845 0.000004282 8 7 0.000000408 -0.000000797 0.000005708 9 7 -0.000000345 0.000002852 -0.000001174 10 6 -0.000000047 0.000000115 0.000000069 11 6 0.000000276 -0.000000568 -0.000001536 12 6 0.000000130 -0.000001642 0.000001507 13 6 0.000000311 0.000000405 0.000000653 14 6 -0.000000008 0.000001151 -0.000002689 15 6 0.000000310 -0.000001384 -0.000001849 16 6 -0.000000217 -0.000000890 0.000000132 17 6 -0.000000662 0.000001907 0.000000310 18 6 0.000000533 -0.000000982 -0.000001770 19 6 0.000000179 -0.000000618 0.000000291 20 6 -0.000000499 0.000002278 0.000000892 21 6 -0.000000750 -0.000002171 0.000003573 22 6 0.000000598 -0.000003050 -0.000002138 23 6 -0.000000400 0.000000919 0.000000404 24 6 0.000000021 -0.000000230 -0.000001619 25 6 -0.000000753 -0.000000474 0.000004615 26 6 0.000000178 -0.000001196 -0.000001948 27 6 -0.000000165 0.000001205 -0.000000854 28 6 0.000000412 -0.000000244 -0.000001930 29 6 -0.000000415 0.000002132 -0.000001085 30 6 -0.000000193 0.000001288 -0.000001268 31 6 -0.000000535 0.000001934 -0.000001089 32 1 0.000000349 -0.000001388 -0.000001937 33 1 0.000000245 -0.000001505 0.000001512 34 1 0.000000510 -0.000002557 0.000001100 35 1 -0.000000257 0.000001989 -0.000002425 36 1 -0.000000142 0.000001463 -0.000002701 37 1 0.000000120 0.000000665 -0.000003998 38 1 -0.000000469 0.000001532 0.000001869 39 1 -0.000000650 0.000002913 0.000000780 40 1 0.000000297 -0.000001579 0.000000003 41 1 -0.000000736 0.000003481 0.000001038 42 1 0.000000540 -0.000003188 0.000003530 43 1 0.000000865 -0.000003781 -0.000001980 44 1 -0.000000528 0.000001050 0.000006279 45 1 0.000000653 -0.000002318 -0.000002463 46 1 -0.000000361 0.000001923 -0.000000750 47 1 0.000000312 -0.000000947 -0.000002210 48 1 -0.000000628 0.000003337 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006279 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 0.000000438 RMS 0.000000096 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= 3.18D-11 DEPred=-1.46D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.79973638D-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: 0.24520 0.75480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06496 0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 0.00000 2.63359 R25 2.63709 0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 -0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 -0.00000 0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94882 -0.00000 -0.00000 0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 0.00000 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1.98878 0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11381 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 0.00000 -0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 -0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 -0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 -0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10964 -0.00000 -0.00000 -0.00000 -0.00000 2.10964 A59 2.25226 0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 0.00000 -0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 0.00000 0.00000 -0.00000 0.00000 2.11791 A64 2.08540 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 -0.00000 0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 -0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 -0.00000 -0.00000 0.00000 0.00000 2.12475 A68 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 -0.00000 -0.00000 0.00000 -0.00000 2.07696 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 -0.00000 -0.00000 0.00000 0.00000 2.10050 A75 2.08683 -0.00000 -0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A77 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 -0.00000 -0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 -0.00000 -0.00000 0.00000 -0.00000 2.09285 A81 2.10049 0.00000 -0.00000 0.00000 0.00000 2.10049 A82 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 0.00000 0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 0.00000 0.00000 -0.00000 0.00000 -3.13837 D3 -0.00613 0.00000 0.00000 -0.00000 0.00000 -0.00613 D4 3.12660 0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90019 0.00000 0.00000 -0.00000 0.00000 -2.90019 D6 -0.82132 -0.00000 0.00000 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0.00000 0.00000 -0.00406 D25 3.13231 -0.00000 -0.00000 -0.00000 -0.00000 3.13231 D26 0.01600 0.00000 0.00000 0.00000 0.00001 0.01601 D27 -3.13318 0.00000 -0.00000 0.00000 -0.00000 -3.13318 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 -0.92888 -0.00000 0.00000 -0.00000 -0.00000 -0.92888 D31 1.22447 -0.00000 -0.00000 -0.00000 -0.00000 1.22447 D32 -3.00921 -0.00000 0.00000 -0.00000 -0.00000 -3.00921 D33 -2.99496 -0.00000 0.00000 -0.00000 0.00000 -2.99496 D34 -0.84161 -0.00000 0.00000 0.00000 0.00000 -0.84161 D35 1.20790 -0.00000 0.00000 -0.00000 0.00000 1.20790 D36 1.16506 0.00000 0.00000 -0.00000 -0.00000 1.16506 D37 -2.96477 0.00000 0.00000 -0.00000 -0.00000 -2.96478 D38 -0.91527 0.00000 0.00000 -0.00000 -0.00000 -0.91527 D39 1.29053 0.00000 -0.00000 0.00000 0.00000 1.29054 D40 -0.78989 0.00000 -0.00000 0.00000 0.00000 -0.78989 D41 -2.90117 0.00000 -0.00000 0.00000 0.00000 -2.90117 D42 -2.94490 -0.00000 -0.00000 0.00000 0.00000 -2.94490 D43 1.25786 -0.00000 -0.00000 0.00000 0.00000 1.25786 D44 -0.85341 -0.00000 -0.00000 0.00000 0.00000 -0.85341 D45 -0.83210 -0.00000 -0.00000 0.00000 0.00000 -0.83210 D46 -2.91253 -0.00000 -0.00000 0.00000 0.00000 -2.91252 D47 1.25938 0.00000 -0.00000 0.00000 0.00000 1.25939 D48 -3.04268 -0.00000 -0.00000 0.00000 -0.00000 -3.04268 D49 0.10016 -0.00000 -0.00000 0.00000 -0.00000 0.10016 D50 1.18219 -0.00000 -0.00000 0.00000 -0.00000 1.18219 D51 -1.95817 -0.00000 -0.00000 0.00000 -0.00000 -1.95817 D52 -0.93663 0.00000 -0.00000 0.00000 -0.00000 -0.93663 D53 2.20620 0.00000 -0.00000 0.00000 -0.00000 2.20620 D54 1.10610 -0.00000 -0.00000 -0.00000 -0.00000 1.10610 D55 -0.99505 -0.00000 -0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08737 -0.00000 -0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 0.00000 0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 0.00000 0.00000 -0.00000 -0.00000 3.11899 D59 1.02667 0.00000 0.00000 -0.00000 -0.00000 1.02667 D60 -3.12888 -0.00000 -0.00000 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-0.00000 3.13855 D97 3.14004 -0.00000 -0.00000 0.00000 0.00000 3.14004 D98 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 -0.00000 -0.00000 0.02108 D103 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12058 -0.00000 -0.00000 0.00000 -0.00000 -3.12058 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 -0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 -0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.756159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550555 2.613071 2 9 0 -3.555506 -0.924479 1.740377 3 9 0 -6.938735 -0.986784 -1.491330 4 8 0 -0.783484 0.306936 -1.221748 5 7 0 -2.203946 2.004670 0.784549 6 7 0 1.569244 -1.036887 0.238653 7 7 0 -1.994806 2.742634 -0.325237 8 7 0 -3.829923 3.466265 0.764802 9 7 0 8.696938 0.780169 -1.731235 10 6 0 -1.506684 -0.179439 -0.116632 11 6 0 -0.867546 -1.537784 0.291041 12 6 0 -1.387870 0.834103 1.047015 13 6 0 -2.976268 -0.397498 -0.489793 14 6 0 -0.783494 -2.491107 -0.903668 15 6 0 0.498766 -1.349431 0.899631 16 6 0 -3.934637 -0.764440 0.453133 17 6 0 -3.420281 -0.237481 -1.803049 18 6 0 2.669162 -0.932602 1.066611 19 6 0 -5.270054 -0.968569 0.152859 20 6 0 -4.752033 -0.433287 -2.158134 21 6 0 -3.306796 2.438565 1.412958 22 6 0 2.416284 -1.173647 2.389638 23 6 0 -5.651808 -0.795562 -1.168962 24 6 0 3.973955 -0.574157 0.479412 25 6 0 -2.993659 3.608023 -0.292566 26 6 0 5.158134 -0.666425 1.223081 27 6 0 4.034352 -0.132010 -0.848469 28 6 0 6.375404 -0.316953 0.660528 29 6 0 5.247174 0.218472 -1.422403 30 6 0 6.421058 0.127670 -0.666448 31 6 0 7.681728 0.489088 -1.256165 32 1 0 -1.519434 -1.969346 1.057737 33 1 0 -0.343561 1.144361 1.131940 34 1 0 -1.718975 0.407377 1.993645 35 1 0 -0.125215 -2.073260 -1.666057 36 1 0 -1.773568 -2.651018 -1.336568 37 1 0 -0.383518 -3.455328 -0.583046 38 1 0 -1.026605 1.241774 -1.341653 39 1 0 -2.695069 0.039469 -2.559116 40 1 0 -5.980299 -1.249135 0.920342 41 1 0 -5.093596 -0.310083 -3.178665 42 1 0 -3.674862 1.985505 2.323027 43 1 0 3.095589 -1.143308 3.228600 44 1 0 -3.115210 4.364795 -1.054152 45 1 0 5.135393 -1.024958 2.246352 46 1 0 3.117502 -0.064788 -1.421991 47 1 0 7.289603 -0.391555 1.238408 48 1 0 5.290845 0.562817 -2.449542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740841 4.679108 0.000000 4 O 4.531226 4.239655 6.295514 0.000000 5 N 4.975511 3.364556 6.045382 2.987513 0.000000 6 N 2.561245 5.341430 8.682226 3.077980 4.877092 7 N 5.885794 4.488905 6.301648 2.864202 1.349057 8 N 7.045055 4.506183 5.880857 4.817523 2.186425 9 N 9.345235 12.848359 15.737025 9.505890 11.254237 10 C 3.802581 2.863780 5.661164 1.407430 2.463459 11 C 2.834448 3.114779 6.351361 2.387172 3.818179 12 C 3.569803 2.876110 6.369531 2.406340 1.450895 13 C 4.990130 2.363659 4.129343 2.416668 2.826808 14 C 3.953229 4.138762 6.363594 2.816065 5.007971 15 C 1.744557 4.162278 7.820781 2.981270 4.309047 16 C 5.225257 1.351425 3.585384 3.725968 3.282240 17 C 6.219611 3.611941 3.610837 2.754450 3.633507 18 C 2.535012 6.261032 9.942719 4.323633 5.696868 19 C 6.536643 2.337056 2.342688 4.862691 4.317430 20 C 7.373748 4.107473 2.352159 4.144168 4.593012 21 C 5.820240 3.388086 5.775715 4.225236 1.341433 22 C 1.715279 6.012146 10.129818 5.047054 5.833055 23 C 7.480527 3.588225 1.340398 4.991880 4.852346 24 C 3.981054 7.642352 11.096886 5.128693 6.701486 25 C 7.009131 4.999210 6.173565 4.079880 2.086759 26 C 4.698480 8.732795 12.401809 6.498265 7.843932 27 C 4.972886 8.058293 11.025087 4.852171 6.793269 28 C 6.073748 10.007904 13.503535 7.428451 8.888788 29 C 6.290308 9.423199 12.245560 6.034644 7.973727 30 C 6.755954 10.316572 13.431549 7.228135 8.945346 31 C 8.189650 11.715497 14.696647 8.467242 10.207255 32 H 2.789400 2.388165 6.068936 3.304411 4.041780 33 H 3.266430 3.868706 7.410778 2.536663 2.078904 34 H 3.217475 2.282725 6.429201 3.350221 2.061178 35 H 4.400462 4.968942 6.901812 2.509196 5.191927 36 H 4.818615 3.952699 5.428865 3.121369 5.134179 37 H 3.891810 4.676003 7.063254 3.836997 5.915729 38 H 5.159597 4.537280 6.319981 0.973348 2.547327 39 H 6.418938 4.489453 4.494670 2.348244 3.909388 40 H 6.954111 2.580209 2.608369 5.832392 4.986636 41 H 8.326050 5.190393 2.590282 4.773605 5.423581 42 H 5.677792 2.970140 5.834097 4.872688 2.128585 43 H 2.451421 6.819074 11.090081 6.079146 6.630854 44 H 7.964983 5.998306 6.591651 4.683082 3.127525 45 H 4.424148 8.706195 12.639473 6.988188 8.073500 46 H 4.904783 7.434290 10.098652 3.923770 6.121215 47 H 6.774657 10.869792 14.500046 8.468470 9.801803 48 H 7.116451 9.900778 12.364548 6.202454 8.289160 6 7 8 9 10 6 N 0.000000 7 N 5.225437 0.000000 8 N 7.050264 2.253771 0.000000 9 N 7.614865 10.960907 13.052493 0.000000 10 C 3.212908 2.969897 4.411975 10.375052 0.000000 11 C 2.488290 4.469059 5.834435 10.046983 1.555570 12 C 3.591458 2.427744 3.601604 10.460638 1.547727 13 C 4.647702 3.294052 4.151073 11.797959 1.531821 14 C 2.992496 5.403138 6.896000 10.063037 2.546810 15 C 1.296341 4.946029 6.476624 8.869424 2.534463 16 C 5.514793 4.082692 4.243462 12.911777 2.561604 17 C 5.450041 3.618977 4.525418 12.160089 2.551318 18 C 1.380655 6.098950 7.853612 6.862624 4.405112 19 C 6.840177 4.972811 4.702787 14.201576 3.854647 20 C 6.787301 4.587841 4.959873 13.510350 3.842455 21 C 6.101928 2.198886 1.322852 12.519021 3.526187 22 C 2.315797 6.493498 7.948835 7.761804 4.760201 23 C 7.360925 5.157943 5.022139 14.445955 4.320771 24 C 2.460633 6.875657 8.792438 5.387739 5.527067 25 C 6.532799 1.321996 1.355529 12.113488 4.072703 26 C 3.739849 8.073631 9.903248 4.831538 6.815554 27 C 2.842075 6.699858 8.797560 4.832293 5.589358 28 C 4.878058 8.966226 10.884499 3.509093 7.921502 29 C 4.226369 7.747350 9.885632 3.508812 6.890426 30 C 5.071045 8.819366 10.875538 2.595989 7.952717 31 C 6.474993 9.978998 12.060929 1.158047 9.282908 32 H 3.328711 4.933695 5.913547 10.941319 2.140811 33 H 3.035561 2.721111 4.204848 9.490050 2.159684 34 H 3.997284 3.302533 3.914455 11.068196 2.200611 35 H 2.751941 5.337228 7.093679 9.272362 2.809935 36 H 4.032510 5.492105 6.787157 11.025439 2.769147 37 H 3.215171 6.409169 7.848749 10.085259 3.494352 38 H 3.798433 2.055017 4.152602 9.742286 1.936750 39 H 5.212525 3.575987 4.907062 11.446041 2.725052 40 H 7.583229 5.776664 5.184912 15.052251 4.715167 41 H 7.523280 5.202272 5.604338 13.909082 4.717950 42 H 6.401571 3.226319 2.155171 13.074835 3.916620 43 H 3.358696 7.324099 8.676473 7.724949 5.770662 44 H 7.265922 2.101911 2.150991 12.362639 4.910841 45 H 4.092483 8.464487 10.136220 5.635982 7.100407 46 H 2.469780 5.934659 8.094264 5.651522 4.806267 47 H 5.842813 9.923123 11.779259 3.488884 8.902572 48 H 4.861662 7.895884 10.097051 3.487790 7.224944 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521242 2.530145 0.000000 14 C 1.530758 3.902237 3.059861 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393638 3.840833 4.494067 17 C 3.548585 3.660854 1.395490 3.583345 4.888746 18 C 3.670975 4.425057 5.880443 4.269867 2.216359 19 C 4.441304 4.372699 2.449607 4.854235 5.829409 20 C 4.723093 4.816311 2.436797 4.643018 6.144928 21 C 4.797915 2.527942 3.431176 6.002956 5.393952 22 C 3.914108 4.506138 6.162236 4.777043 2.434727 23 C 5.056844 5.074203 2.788950 5.161951 6.512712 24 C 4.940059 5.572659 7.019698 5.312337 3.585327 25 C 5.598239 3.473855 4.010411 6.515955 6.180187 26 C 6.159284 6.718091 8.317136 6.569282 4.720257 27 C 5.225255 5.824665 7.024808 5.364702 4.127752 28 C 7.354405 7.857653 9.422499 7.643525 5.971437 29 C 6.588635 7.106393 8.299046 6.631731 5.513396 30 C 7.537524 8.025856 9.413647 7.669409 6.301427 31 C 8.921443 9.363828 10.722231 8.981414 7.721564 32 H 1.095001 2.806554 2.643467 2.158924 2.117173 33 H 2.859296 1.092727 3.455213 4.189734 2.642439 34 H 2.721662 1.089878 2.897598 4.203660 3.033416 35 H 2.160560 4.172267 3.510025 1.090488 2.737889 36 H 2.170087 4.239847 2.691071 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227528 2.449989 2.685902 3.766343 3.750261 39 H 3.735099 3.917193 2.133568 3.577491 4.908417 40 H 5.159417 5.044436 3.426072 5.645910 6.479874 41 H 5.604071 5.735673 3.423559 5.339426 6.999090 42 H 4.942019 2.860816 3.752159 6.229898 5.528745 43 H 4.948869 5.363848 7.158920 5.825761 3.494292 44 H 6.457707 4.456949 4.797629 7.243131 7.037789 45 H 6.334154 6.888212 8.583661 6.863340 4.839137 46 H 4.580917 5.215589 6.173631 4.623143 3.728004 47 H 8.291587 8.765694 10.410323 8.612287 6.866423 48 H 7.060389 7.543523 8.550321 6.972358 6.151234 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634365 6.767529 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402159 4.185308 6.869992 4.129260 4.805095 22 C 6.652195 7.247104 1.368375 8.007810 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745818 1.475049 9.258180 9.116982 25 C 4.534306 4.153488 7.384590 5.130845 4.785855 26 C 9.125837 9.106626 2.508050 10.487314 10.473699 27 C 8.099316 7.516242 2.484396 9.395449 8.888563 28 C 10.321831 10.101037 3.778909 11.674717 11.479470 29 C 9.422813 8.687781 3.763815 10.700588 10.047399 30 C 10.454174 9.913483 4.266661 11.770943 11.286176 31 C 11.808174 11.139191 5.704587 13.109492 12.500509 32 H 2.765963 3.846644 4.315004 3.985913 4.811548 33 H 4.123121 4.471001 3.659856 5.449166 5.722603 34 H 2.942021 4.210127 4.680884 4.229880 5.209935 35 H 4.551447 3.774428 4.071501 5.567599 4.933467 36 H 3.381187 2.958788 5.335361 4.156253 3.803230 37 H 4.574385 4.589648 4.290031 5.532067 5.540538 38 H 3.962677 2.851450 4.917960 5.012589 4.165488 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153590 3.872209 8.656487 1.082680 3.413395 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335593 4.693717 7.095108 3.997602 5.204964 43 H 7.567750 8.282184 2.213693 8.914859 9.544957 44 H 5.408551 4.672779 8.125208 5.877499 5.188406 45 H 9.249267 9.498280 2.735437 10.614104 10.840238 46 H 7.330639 6.551154 2.673434 8.581845 7.912476 47 H 11.257853 11.134442 4.655182 12.619680 12.511564 48 H 9.762001 8.771667 4.633878 10.984089 10.096363 21 22 23 24 25 21 C 0.000000 22 C 6.837809 0.000000 23 C 4.756572 8.826137 0.000000 24 C 7.934566 2.536669 9.768391 0.000000 25 C 2.091530 7.702341 5.217795 8.162978 0.000000 26 C 9.018428 3.022560 11.072190 1.401369 9.328441 27 C 8.100270 3.766761 9.714151 1.400860 7.980590 28 C 10.094752 4.404358 12.174972 2.421965 10.202605 29 C 9.281082 4.948089 10.948986 2.422034 8.982033 30 C 10.212508 5.203009 12.118539 2.791751 10.044379 31 C 11.474857 6.616756 13.395564 4.229693 11.163340 32 H 4.769751 4.230482 4.838644 5.697222 5.924837 33 H 3.245720 3.817291 6.102044 4.692552 3.888684 34 H 2.642745 4.444864 5.188095 5.972081 4.134696 35 H 6.321341 4.870029 5.694106 4.863491 6.510870 36 H 5.984525 5.798456 4.302506 6.375355 6.461745 37 H 6.875141 4.677799 5.930644 5.330809 7.535791 38 H 3.770870 5.622302 5.056983 5.623120 3.251003 39 H 4.680518 7.217184 3.372257 7.354255 4.238040 40 H 4.581421 8.524502 2.163060 9.986851 5.829507 41 H 5.641872 9.388826 2.141541 9.781193 5.300081 42 H 1.081185 6.861978 4.882278 8.273764 3.152447 43 H 7.557573 1.079923 9.796757 2.941682 8.488386 44 H 3.135873 8.551693 5.751244 8.775040 1.080506 45 H 9.163028 2.726938 11.317275 2.161998 9.694952 46 H 7.454885 4.031103 8.803343 2.146696 7.218824 47 H 10.969217 5.068159 13.169615 3.406309 11.139388 48 H 9.610243 5.890337 11.100754 3.406711 9.086189 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805502 6.152558 8.075682 7.531575 8.391764 33 H 5.792745 4.971647 6.892181 6.215968 7.073043 34 H 7.002959 6.439668 8.235340 7.760946 8.568224 35 H 6.183856 4.662500 7.124301 5.845850 6.978324 36 H 7.651072 6.349455 8.708731 7.584995 8.678829 37 H 6.461422 5.534660 7.555057 6.775397 7.690714 38 H 6.962045 5.267238 7.824838 6.357198 7.560742 39 H 8.745061 6.945562 9.631543 8.025171 9.310948 40 H 11.157773 10.230831 12.393541 11.562806 12.578043 41 H 11.162451 9.422365 12.094520 10.502159 11.793648 42 H 9.287864 8.600828 10.443804 9.836329 10.691871 43 H 2.916096 4.304241 4.246768 5.302413 5.276886 44 H 9.947220 8.448657 10.720571 9.341149 10.442412 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875153 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398672 3.329168 0.000000 34 H 9.946917 2.562138 1.782539 0.000000 35 H 8.226907 3.061649 4.269608 4.699686 0.000000 36 H 9.963401 2.502390 4.747984 4.521845 1.777480 37 H 9.003316 2.488095 4.909167 4.831487 1.774752 38 H 8.741219 4.038719 2.568015 3.507109 3.450681 39 H 10.467939 4.301056 4.513787 4.670733 3.444608 40 H 13.943084 4.520719 6.127513 4.696264 6.453731 41 H 12.943863 5.785749 6.577200 6.217364 5.484669 42 H 12.000917 4.678426 3.636451 2.534655 6.707187 43 H 6.618950 5.166568 4.632188 5.206704 5.932627 44 H 11.473264 6.864978 4.778308 5.186492 7.124820 45 H 4.587350 6.825789 5.997232 7.006982 6.639268 46 H 4.600700 5.592635 4.468060 5.939782 3.822138 47 H 2.674357 8.951045 7.786884 9.075414 8.139015 48 H 2.673183 8.068009 6.701622 8.300822 6.074246 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801231 0.000000 39 H 3.095562 4.632680 2.389880 0.000000 40 H 4.975490 6.200921 5.988351 4.955792 0.000000 41 H 4.460481 6.230140 4.724754 2.501792 4.297665 42 H 6.205231 6.991486 4.582170 5.346248 4.212537 43 H 6.842708 5.654933 6.600630 8.272143 9.365416 44 H 7.148524 8.296892 3.768049 4.598901 6.604815 45 H 7.950794 6.661124 7.482117 9.248873 11.196748 46 H 5.533393 4.945374 4.345938 5.923672 9.468853 47 H 9.689001 8.460566 8.859107 10.691147 13.301387 48 H 7.840496 7.199145 6.449695 8.003794 11.902856 41 42 43 44 45 41 H 0.000000 42 H 6.127899 0.000000 43 H 10.431207 7.513224 0.000000 44 H 5.502913 4.168881 9.341049 0.000000 45 H 11.600607 9.310712 2.267072 10.393037 0.000000 46 H 8.400488 8.022784 4.774064 7.655273 4.295411 47 H 13.147653 11.271482 4.702738 11.667855 2.461254 48 H 10.446540 10.255991 6.322287 9.330805 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617385 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610020600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1473 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 3358 2814. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000716 -0.000003150 -0.000002028 2 9 0.000000497 -0.000002420 -0.000000114 3 9 -0.000000279 0.000001293 0.000000640 4 8 -0.000000320 0.000001349 0.000000632 5 7 -0.000000021 -0.000001133 0.000003154 6 7 0.000000187 -0.000000199 -0.000001530 7 7 -0.000000331 0.000000156 0.000003868 8 7 -0.000000043 -0.000001265 0.000005293 9 7 -0.000000395 0.000002780 -0.000001159 10 6 0.000000064 0.000000017 0.000000278 11 6 0.000000196 -0.000000432 -0.000001518 12 6 0.000000199 -0.000001382 0.000001446 13 6 -0.000000085 0.000000361 0.000000331 14 6 -0.000000032 0.000000997 -0.000002758 15 6 0.000000277 -0.000001099 -0.000001635 16 6 0.000000125 -0.000000876 0.000000220 17 6 -0.000000483 0.000001925 0.000000589 18 6 0.000000332 -0.000001072 -0.000001687 19 6 0.000000074 -0.000000603 0.000000203 20 6 -0.000000513 0.000002248 0.000000787 21 6 0.000000167 -0.000002004 0.000003903 22 6 0.000000708 -0.000002812 -0.000001963 23 6 -0.000000208 0.000000973 0.000000518 24 6 0.000000100 -0.000000324 -0.000001592 25 6 -0.000000322 0.000000192 0.000005333 26 6 0.000000440 -0.000001148 -0.000001990 27 6 -0.000000160 0.000001368 -0.000001126 28 6 0.000000218 -0.000000290 -0.000002113 29 6 -0.000000149 0.000002117 -0.000000770 30 6 0.000000003 0.000001336 -0.000001455 31 6 -0.000000846 0.000001959 -0.000000963 32 1 0.000000414 -0.000001436 -0.000001920 33 1 0.000000215 -0.000001455 0.000001609 34 1 0.000000448 -0.000002598 0.000001028 35 1 -0.000000253 0.000002013 -0.000002398 36 1 -0.000000138 0.000001479 -0.000002701 37 1 0.000000108 0.000000668 -0.000004022 38 1 -0.000000450 0.000001560 0.000001896 39 1 -0.000000624 0.000002911 0.000000838 40 1 0.000000329 -0.000001593 0.000000072 41 1 -0.000000765 0.000003479 0.000001009 42 1 0.000000431 -0.000003112 0.000003448 43 1 0.000000909 -0.000003734 -0.000002057 44 1 -0.000000585 0.000001032 0.000006226 45 1 0.000000623 -0.000002421 -0.000002413 46 1 -0.000000373 0.000001978 -0.000000736 47 1 0.000000292 -0.000001024 -0.000002193 48 1 -0.000000696 0.000003392 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 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 0.000000453 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= -8.05D-11 DEPred=-4.76D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-6.18863819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63300 0.36700 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 -0.00000 0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 0.00000 -0.00000 0.00000 -0.00000 1.79325 A8 1.79207 0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 -0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 0.00000 0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 -0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 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1.92503 A55 2.13964 0.00000 0.00000 -0.00000 0.00000 2.13964 A56 2.21848 -0.00000 -0.00000 0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 -0.00000 0.00000 -0.00000 1.92125 A58 2.10964 0.00000 0.00000 0.00000 0.00000 2.10964 A59 2.25226 -0.00000 -0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 -0.00000 0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 0.00000 -0.00000 0.00000 0.00000 2.11791 A64 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 -0.00000 0.00000 2.00088 A67 2.12475 -0.00000 -0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 -0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 -0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.398925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550566 2.613071 2 9 0 -3.555506 -0.924478 1.740381 3 9 0 -6.938740 -0.986779 -1.491321 4 8 0 -0.783485 0.306923 -1.221753 5 7 0 -2.203936 2.004670 0.784538 6 7 0 1.569241 -1.036890 0.238654 7 7 0 -1.994790 2.742631 -0.325248 8 7 0 -3.829903 3.466278 0.764788 9 7 0 8.696929 0.780194 -1.731230 10 6 0 -1.506684 -0.179446 -0.116634 11 6 0 -0.867548 -1.537791 0.291043 12 6 0 -1.387866 0.834099 1.047009 13 6 0 -2.976270 -0.397503 -0.489792 14 6 0 -0.783497 -2.491118 -0.903664 15 6 0 0.498764 -1.349438 0.899633 16 6 0 -3.934638 -0.764440 0.453137 17 6 0 -3.420284 -0.237487 -1.803048 18 6 0 2.669159 -0.932606 1.066612 19 6 0 -5.270056 -0.968566 0.152865 20 6 0 -4.752038 -0.433290 -2.158130 21 6 0 -3.306784 2.438574 1.412946 22 6 0 2.416283 -1.173656 2.389638 23 6 0 -5.651812 -0.795561 -1.168956 24 6 0 3.973951 -0.574156 0.479414 25 6 0 -2.993636 3.608028 -0.292578 26 6 0 5.158132 -0.666440 1.223076 27 6 0 4.034344 -0.131988 -0.848460 28 6 0 6.375401 -0.316961 0.660524 29 6 0 5.247164 0.218500 -1.422393 30 6 0 6.421052 0.127683 -0.666444 31 6 0 7.681720 0.489108 -1.256160 32 1 0 -1.519437 -1.969350 1.057740 33 1 0 -0.343557 1.144353 1.131935 34 1 0 -1.718976 0.407377 1.993639 35 1 0 -0.125216 -2.073274 -1.666052 36 1 0 -1.773571 -2.651027 -1.336565 37 1 0 -0.383524 -3.455339 -0.583039 38 1 0 -1.026601 1.241762 -1.341660 39 1 0 -2.695072 0.039460 -2.559116 40 1 0 -5.980301 -1.249129 0.920350 41 1 0 -5.093603 -0.310087 -3.178661 42 1 0 -3.674854 1.985518 2.323015 43 1 0 3.095589 -1.143317 3.228600 44 1 0 -3.115180 4.364801 -1.054165 45 1 0 5.135395 -1.024990 2.246341 46 1 0 3.117492 -0.064754 -1.421978 47 1 0 7.289602 -0.391576 1.238399 48 1 0 5.290833 0.562863 -2.449527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740841 4.679107 0.000000 4 O 4.531230 4.239656 6.295513 0.000000 5 N 4.975517 3.364562 6.045383 2.987513 0.000000 6 N 2.561245 5.341428 8.682227 3.077978 4.877084 7 N 5.885798 4.488914 6.301656 2.864202 1.349057 8 N 7.045062 4.506197 5.880868 4.817523 2.186425 9 N 9.345235 12.848352 15.737022 9.505883 11.254212 10 C 3.802584 2.863782 5.661164 1.407430 2.463460 11 C 2.834448 3.114779 6.351362 2.387172 3.818180 12 C 3.569809 2.876112 6.369530 2.406341 1.450895 13 C 4.990132 2.363660 4.129343 2.416669 2.826809 14 C 3.953226 4.138764 6.363599 2.816063 5.007972 15 C 1.744557 4.162277 7.820782 2.981271 4.309046 16 C 5.225258 1.351425 3.585384 3.725968 3.282243 17 C 6.219613 3.611942 3.610837 2.754450 3.633507 18 C 2.535012 6.261029 9.942720 4.323633 5.696860 19 C 6.536644 2.337056 2.342687 4.862691 4.317433 20 C 7.373750 4.107473 2.352159 4.144167 4.593012 21 C 5.820247 3.388096 5.775717 4.225235 1.341433 22 C 1.715280 6.012145 10.129818 5.047057 5.833055 23 C 7.480528 3.588225 1.340398 4.991880 4.852348 24 C 3.981054 7.642348 11.096885 5.128691 6.701473 25 C 7.009136 4.999223 6.173579 4.079881 2.086759 26 C 4.698481 8.732793 12.401810 6.498265 7.843928 27 C 4.972885 8.058285 11.025085 4.852162 6.793242 28 C 6.073749 10.007901 13.503534 7.428449 8.888779 29 C 6.290308 9.423192 12.245559 6.034634 7.973697 30 C 6.755954 10.316567 13.431548 7.228129 8.945326 31 C 8.189649 11.715490 14.696645 8.467235 10.207231 32 H 2.789399 2.388165 6.068937 3.304411 4.041783 33 H 3.266432 3.868706 7.410778 2.536667 2.078904 34 H 3.217484 2.282722 6.429195 3.350222 2.061178 35 H 4.400458 4.968944 6.901819 2.509195 5.191926 36 H 4.818613 3.952703 5.428871 3.121365 5.134180 37 H 3.891805 4.676003 7.063258 3.836996 5.915730 38 H 5.159600 4.537282 6.319983 0.973348 2.547325 39 H 6.418940 4.489454 4.494671 2.348242 3.909385 40 H 6.954111 2.580209 2.608369 5.832392 4.986640 41 H 8.326052 5.190393 2.590282 4.773604 5.423579 42 H 5.677801 2.970149 5.834095 4.872687 2.128586 43 H 2.451422 6.819073 11.090082 6.079150 6.630855 44 H 7.964987 5.998320 6.591671 4.683083 3.127525 45 H 4.424148 8.706196 12.639474 6.988191 8.073505 46 H 4.904782 7.434281 10.098650 3.923755 6.121178 47 H 6.774657 10.869790 14.500047 8.468471 9.801799 48 H 7.116450 9.900768 12.364545 6.202441 8.289122 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050255 2.253771 0.000000 9 N 7.614865 10.960875 13.052458 0.000000 10 C 3.212905 2.969899 4.411978 10.375044 0.000000 11 C 2.488290 4.469060 5.834439 10.046982 1.555569 12 C 3.591452 2.427744 3.601604 10.460622 1.547727 13 C 4.647701 3.294058 4.151080 11.797953 1.531822 14 C 2.992498 5.403140 6.896005 10.063042 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514791 4.082700 4.243473 12.911771 2.561604 17 C 5.450042 3.618982 4.525422 12.160085 2.551318 18 C 1.380655 6.098939 7.853603 6.862624 4.405110 19 C 6.840177 4.972821 4.702800 14.201572 3.854647 20 C 6.787302 4.587847 4.959880 13.510347 3.842455 21 C 6.101921 2.198886 1.322852 12.518993 3.526188 22 C 2.315797 6.493495 7.948834 7.761804 4.760203 23 C 7.360925 5.157951 5.022150 14.445952 4.320771 24 C 2.460633 6.875640 8.792421 5.387739 5.527063 25 C 6.532788 1.321996 1.355529 12.113450 4.072707 26 C 3.739848 8.073622 9.903240 4.831537 6.815553 27 C 2.842077 6.699824 8.797526 4.832293 5.589349 28 C 4.878058 8.966212 10.884484 3.509092 7.921500 29 C 4.226370 7.747313 9.885594 3.508811 6.890416 30 C 5.071045 8.819340 10.875509 2.595988 7.952711 31 C 6.474993 9.978968 12.060896 1.158047 9.282901 32 H 3.328711 4.933699 5.913554 10.941320 2.140812 33 H 3.035551 2.721112 4.204847 9.490032 2.159684 34 H 3.997281 3.302533 3.914455 11.068185 2.200610 35 H 2.751941 5.337228 7.093682 9.272365 2.809935 36 H 4.032511 5.492107 6.787164 11.025443 2.769146 37 H 3.215177 6.409170 7.848754 10.085271 3.494352 38 H 3.798427 2.055015 4.152601 9.742271 1.936750 39 H 5.212525 3.575989 4.907062 11.446037 2.725051 40 H 7.583228 5.776674 5.184927 15.052246 4.715167 41 H 7.523282 5.202277 5.604342 13.909080 4.717950 42 H 6.401566 3.226319 2.155170 13.074812 3.916621 43 H 3.358696 7.324096 8.676472 7.724948 5.770664 44 H 7.265911 2.101911 2.150991 12.362595 4.910846 45 H 4.092481 8.464489 10.136224 5.635982 7.100409 46 H 2.469783 5.934614 8.094221 5.651521 4.806254 47 H 5.842812 9.923113 11.779250 3.488884 8.902571 48 H 4.861663 7.895837 10.097002 3.487789 7.224932 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889451 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840836 4.494067 17 C 3.548586 3.660853 1.395490 3.583349 4.888747 18 C 3.670975 4.425052 5.880442 4.269868 2.216359 19 C 4.441305 4.372698 2.449608 4.854239 5.829409 20 C 4.723095 4.816309 2.436797 4.643023 6.144929 21 C 4.797918 2.527943 3.431179 6.002959 5.393952 22 C 3.914108 4.506139 6.162237 4.777042 2.434727 23 C 5.056845 5.074202 2.788950 5.161956 6.512712 24 C 4.940059 5.572650 7.019696 5.312339 3.585327 25 C 5.598242 3.473855 4.010421 6.515959 6.180186 26 C 6.159283 6.718089 8.317135 6.569279 4.720256 27 C 5.225256 5.824646 7.024802 5.364712 4.127753 28 C 7.354404 7.857648 9.422498 7.643524 5.971436 29 C 6.588636 7.106373 8.299040 6.631740 5.513397 30 C 7.537524 8.025843 9.413643 7.669414 6.301427 31 C 8.921442 9.363813 10.722226 8.981419 7.721564 32 H 1.095001 2.806556 2.643467 2.158924 2.117173 33 H 2.859294 1.092727 3.455213 4.189732 2.642435 34 H 2.721662 1.089878 2.897594 4.203660 3.033417 35 H 2.160560 4.172267 3.510029 1.090488 2.737887 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722418 38 H 3.227527 2.449988 2.685904 3.766342 3.750260 39 H 3.735100 3.917190 2.133567 3.577495 4.908418 40 H 5.159418 5.044436 3.426072 5.645913 6.479874 41 H 5.604073 5.735671 3.423559 5.339431 6.999092 42 H 4.942022 2.860816 3.752159 6.229901 5.528746 43 H 4.948869 5.363850 7.158921 5.825760 3.494292 44 H 6.457711 4.456950 4.797641 7.243136 7.037787 45 H 6.334152 6.888218 8.583663 6.863333 4.839136 46 H 4.580919 5.215562 6.173623 4.623159 3.728005 47 H 8.291586 8.765693 10.410322 8.612284 6.866422 48 H 7.060391 7.543497 8.550312 6.972371 6.151235 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767529 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402166 4.185308 6.869985 4.129267 4.805095 22 C 6.652195 7.247106 1.368375 8.007810 8.521453 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910921 7.745817 1.475049 9.258178 9.116982 25 C 4.534319 4.153497 7.384579 5.130860 4.785866 26 C 9.125836 9.106627 2.508050 10.487314 10.473700 27 C 8.099311 7.516239 2.484395 9.395445 8.888561 28 C 10.321829 10.101037 3.778909 11.674715 11.479470 29 C 9.422806 8.687778 3.763815 10.700584 10.047397 30 C 10.454169 9.913481 4.266661 11.770940 11.286175 31 C 11.808169 11.139188 5.704586 13.109487 12.500507 32 H 2.765963 3.846644 4.315004 3.985914 4.811549 33 H 4.123121 4.471002 3.659847 5.449165 5.722603 34 H 2.942017 4.210123 4.680883 4.229875 5.209930 35 H 4.551452 3.774435 4.071499 5.567605 4.933475 36 H 3.381192 2.958791 5.335361 4.156259 3.803234 37 H 4.574386 4.589652 4.290035 5.532069 5.540542 38 H 3.962679 2.851452 4.917956 5.012591 4.165489 39 H 3.355063 1.083638 6.547198 3.873177 2.148345 40 H 2.153589 3.872209 8.656485 1.082680 3.413395 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335596 4.693714 7.095104 3.997603 5.204961 43 H 7.567750 8.282186 2.213693 8.914858 9.544959 44 H 5.408566 4.672791 8.125195 5.877518 5.188421 45 H 9.249268 9.498281 2.735437 10.614105 10.840239 46 H 7.330631 6.551150 2.673434 8.581839 7.912473 47 H 11.257852 11.134442 4.655182 12.619680 12.511564 48 H 9.761993 8.771662 4.633878 10.984083 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837809 0.000000 23 C 4.756575 8.826138 0.000000 24 C 7.934553 2.536668 9.768391 0.000000 25 C 2.091530 7.702338 5.217810 8.162959 0.000000 26 C 9.018424 3.022561 11.072190 1.401369 9.328430 27 C 8.100241 3.766759 9.714148 1.400860 7.980553 28 C 10.094742 4.404359 12.174971 2.421965 10.202588 29 C 9.281051 4.948087 10.948984 2.422033 8.981992 30 C 10.212486 5.203008 12.118537 2.791751 10.044348 31 C 11.474831 6.616755 13.395561 4.229692 11.163305 32 H 4.769756 4.230482 4.838644 5.697222 5.924843 33 H 3.245719 3.817289 6.102044 4.692540 3.888683 34 H 2.642745 4.444868 5.188089 5.972077 4.134696 35 H 6.321343 4.870026 5.694113 4.863491 6.510873 36 H 5.984529 5.798456 4.302511 6.375357 6.461752 37 H 6.875144 4.677799 5.930647 5.330816 7.535795 38 H 3.770868 5.622302 5.056985 5.623112 3.251002 39 H 4.680515 7.217186 3.372257 7.354255 4.238044 40 H 4.581429 8.524501 2.163060 9.986848 5.829523 41 H 5.641871 9.388828 2.141541 9.781194 5.300090 42 H 1.081185 6.861980 4.882277 8.273754 3.152447 43 H 7.557574 1.079923 9.796758 2.941681 8.488383 44 H 3.135873 8.551689 5.751262 8.775018 1.080506 45 H 9.163034 2.726940 11.317275 2.161998 9.694953 46 H 7.454848 4.031101 8.803339 2.146696 7.218778 47 H 10.969212 5.068159 13.169615 3.406309 11.139377 48 H 9.610203 5.890335 11.100750 3.406711 9.086137 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455584 2.455182 1.437942 32 H 6.805501 6.152559 8.075682 7.531576 8.391765 33 H 5.792742 4.971622 6.892174 6.215944 7.073027 34 H 7.002961 6.439654 8.235339 7.760932 8.568216 35 H 6.183851 4.662509 7.124297 5.845859 6.978327 36 H 7.651069 6.349463 8.708730 7.585003 8.678832 37 H 6.461421 5.534679 7.555060 6.775416 7.690725 38 H 6.962042 5.267220 7.824832 6.357178 7.560729 39 H 8.745062 6.945559 9.631543 8.025168 9.310946 40 H 11.157771 10.230826 12.393539 11.562800 12.578039 41 H 11.162452 9.422365 12.094521 10.502159 11.793648 42 H 9.287863 8.600804 10.443798 9.836302 10.691853 43 H 2.916097 4.304239 4.246769 5.302411 5.276885 44 H 9.947206 8.448617 10.720550 9.341103 10.442376 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398655 3.329166 0.000000 34 H 9.946907 2.562139 1.782539 0.000000 35 H 8.226910 3.061649 4.269606 4.699686 0.000000 36 H 9.963404 2.502392 4.747983 4.521845 1.777480 37 H 9.003327 2.488095 4.909164 4.831488 1.774752 38 H 8.741204 4.038719 2.568017 3.507107 3.450680 39 H 10.467936 4.301056 4.513788 4.670729 3.444615 40 H 13.943079 4.520719 6.127512 4.696260 6.453736 41 H 12.943863 5.785750 6.577201 6.217359 5.484677 42 H 12.000896 4.678432 3.636450 2.534655 6.707189 43 H 6.618949 5.166569 4.632187 5.206709 5.932624 44 H 11.473223 6.864984 4.778307 5.186492 7.124824 45 H 4.587350 6.825787 5.997237 7.006991 6.639258 46 H 4.600700 5.592637 4.468027 5.939761 3.822156 47 H 2.674357 8.951044 7.786882 9.075417 8.139009 48 H 2.673182 8.068011 6.701593 8.300802 6.074260 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963811 4.801230 0.000000 39 H 3.095563 4.632683 2.389881 0.000000 40 H 4.975496 6.200923 5.988353 4.955792 0.000000 41 H 4.460485 6.230145 4.724755 2.501792 4.297665 42 H 6.205236 6.991489 4.582168 5.346244 4.212540 43 H 6.842707 5.654932 6.600631 8.272145 9.365415 44 H 7.148532 8.296897 3.768048 4.598907 6.604834 45 H 7.950787 6.661114 7.482119 9.248875 11.196748 46 H 5.533407 4.945401 4.345910 5.923668 9.468847 47 H 9.688997 8.460564 8.859104 10.691148 13.301386 48 H 7.840508 7.199170 6.449670 8.003789 11.902850 41 42 43 44 45 41 H 0.000000 42 H 6.127894 0.000000 43 H 10.431209 7.513228 0.000000 44 H 5.502928 4.168881 9.341044 0.000000 45 H 11.600608 9.310721 2.267077 10.393035 0.000000 46 H 8.400487 8.022752 4.774061 7.655223 4.295411 47 H 13.147654 11.271480 4.702740 11.667839 2.461254 48 H 10.446539 10.255956 6.322283 9.330746 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609668165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 728. 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 728. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1675 826. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000791 -0.000003192 -0.000001971 2 9 0.000000543 -0.000002417 -0.000000124 3 9 -0.000000260 0.000001275 0.000000635 4 8 -0.000000328 0.000001461 0.000000719 5 7 0.000000211 -0.000001190 0.000003085 6 7 0.000000060 -0.000000145 -0.000001532 7 7 -0.000000214 0.000000403 0.000003969 8 7 -0.000000000 -0.000001237 0.000005368 9 7 -0.000000535 0.000002750 -0.000001079 10 6 -0.000000048 -0.000000000 0.000000220 11 6 0.000000229 -0.000000440 -0.000001583 12 6 0.000000206 -0.000001514 0.000001498 13 6 0.000000029 0.000000363 0.000000432 14 6 -0.000000047 0.000001061 -0.000002723 15 6 0.000000362 -0.000001085 -0.000001673 16 6 0.000000080 -0.000000929 0.000000145 17 6 -0.000000470 0.000001916 0.000000592 18 6 0.000000406 -0.000001180 -0.000001752 19 6 0.000000115 -0.000000598 0.000000216 20 6 -0.000000540 0.000002253 0.000000775 21 6 -0.000000068 -0.000001901 0.000003883 22 6 0.000000641 -0.000002719 -0.000001936 23 6 -0.000000257 0.000001015 0.000000541 24 6 0.000000179 -0.000000314 -0.000001569 25 6 -0.000000383 -0.000000069 0.000005197 26 6 0.000000282 -0.000001110 -0.000002002 27 6 -0.000000208 0.000001282 -0.000001020 28 6 0.000000164 -0.000000370 -0.000001765 29 6 -0.000000492 0.000002109 -0.000001027 30 6 -0.000000214 0.000001273 -0.000001304 31 6 -0.000000159 0.000002128 -0.000001303 32 1 0.000000376 -0.000001419 -0.000001913 33 1 0.000000163 -0.000001400 0.000001555 34 1 0.000000470 -0.000002587 0.000001071 35 1 -0.000000269 0.000001996 -0.000002398 36 1 -0.000000153 0.000001478 -0.000002703 37 1 0.000000109 0.000000655 -0.000004025 38 1 -0.000000429 0.000001545 0.000001871 39 1 -0.000000648 0.000002902 0.000000810 40 1 0.000000322 -0.000001596 0.000000058 41 1 -0.000000757 0.000003485 0.000000996 42 1 0.000000437 -0.000003183 0.000003470 43 1 0.000000883 -0.000003750 -0.000002037 44 1 -0.000000597 0.000001030 0.000006223 45 1 0.000000645 -0.000002358 -0.000002417 46 1 -0.000000337 0.000001934 -0.000000762 47 1 0.000000352 -0.000000969 -0.000002166 48 1 -0.000000643 0.000003356 -0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000038 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= 3.59D-11 DEPred=-1.40D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.59413225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53286 0.46714 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 0.00000 0.00000 -0.00000 0.00000 2.63072 R31 2.04778 0.00000 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-0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 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 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.895343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550568 2.613071 2 9 0 -3.555505 -0.924479 1.740380 3 9 0 -6.938739 -0.986776 -1.491321 4 8 0 -0.783485 0.306924 -1.221752 5 7 0 -2.203936 2.004669 0.784540 6 7 0 1.569241 -1.036891 0.238654 7 7 0 -1.994788 2.742631 -0.325246 8 7 0 -3.829905 3.466274 0.764788 9 7 0 8.696928 0.780194 -1.731231 10 6 0 -1.506684 -0.179446 -0.116634 11 6 0 -0.867548 -1.537791 0.291042 12 6 0 -1.387866 0.834099 1.047011 13 6 0 -2.976269 -0.397502 -0.489792 14 6 0 -0.783497 -2.491117 -0.903665 15 6 0 0.498764 -1.349439 0.899632 16 6 0 -3.934638 -0.764440 0.453137 17 6 0 -3.420284 -0.237485 -1.803047 18 6 0 2.669160 -0.932607 1.066611 19 6 0 -5.270056 -0.968565 0.152865 20 6 0 -4.752037 -0.433287 -2.158129 21 6 0 -3.306786 2.438571 1.412946 22 6 0 2.416283 -1.173658 2.389638 23 6 0 -5.651812 -0.795559 -1.168956 24 6 0 3.973951 -0.574157 0.479413 25 6 0 -2.993637 3.608026 -0.292577 26 6 0 5.158132 -0.666433 1.223078 27 6 0 4.034345 -0.131995 -0.848463 28 6 0 6.375400 -0.316955 0.660526 29 6 0 5.247165 0.218493 -1.422396 30 6 0 6.421052 0.127683 -0.666445 31 6 0 7.681719 0.489108 -1.256161 32 1 0 -1.519437 -1.969350 1.057739 33 1 0 -0.343556 1.144353 1.131937 34 1 0 -1.718975 0.407376 1.993641 35 1 0 -0.125216 -2.073274 -1.666053 36 1 0 -1.773571 -2.651025 -1.336566 37 1 0 -0.383525 -3.455338 -0.583040 38 1 0 -1.026600 1.241764 -1.341658 39 1 0 -2.695072 0.039463 -2.559116 40 1 0 -5.980300 -1.249129 0.920350 41 1 0 -5.093602 -0.310082 -3.178660 42 1 0 -3.674857 1.985514 2.323014 43 1 0 3.095589 -1.143320 3.228600 44 1 0 -3.115181 4.364799 -1.054163 45 1 0 5.135393 -1.024978 2.246345 46 1 0 3.117493 -0.064767 -1.421982 47 1 0 7.289601 -0.391563 1.238403 48 1 0 5.290834 0.562850 -2.449531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531230 4.239656 6.295513 0.000000 5 N 4.975517 3.364562 6.045383 2.987512 0.000000 6 N 2.561245 5.341427 8.682227 3.077977 4.877084 7 N 5.885798 4.488914 6.301655 2.864201 1.349057 8 N 7.045063 4.506194 5.880861 4.817521 2.186425 9 N 9.345235 12.848351 15.737021 9.505882 11.254212 10 C 3.802585 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114779 6.351362 2.387172 3.818180 12 C 3.569809 2.876112 6.369530 2.406340 1.450895 13 C 4.990132 2.363660 4.129343 2.416669 2.826809 14 C 3.953226 4.138763 6.363599 2.816064 5.007971 15 C 1.744557 4.162277 7.820782 2.981271 4.309046 16 C 5.225258 1.351425 3.585384 3.725968 3.282243 17 C 6.219613 3.611942 3.610837 2.754450 3.633506 18 C 2.535012 6.261029 9.942720 4.323632 5.696860 19 C 6.536644 2.337056 2.342687 4.862691 4.317433 20 C 7.373750 4.107473 2.352159 4.144167 4.593011 21 C 5.820248 3.388094 5.775712 4.225234 1.341433 22 C 1.715280 6.012145 10.129818 5.047056 5.833055 23 C 7.480528 3.588225 1.340398 4.991880 4.852347 24 C 3.981054 7.642347 11.096885 5.128690 6.701472 25 C 7.009136 4.999222 6.173575 4.079879 2.086759 26 C 4.698481 8.732792 12.401809 6.498263 7.843924 27 C 4.972885 8.058286 11.025085 4.852162 6.793246 28 C 6.073749 10.007900 13.503534 7.428447 8.888776 29 C 6.290308 9.423192 12.245558 6.034634 7.973701 30 C 6.755954 10.316566 13.431547 7.228128 8.945325 31 C 8.189650 11.715490 14.696644 8.467234 10.207231 32 H 2.789399 2.388164 6.068937 3.304411 4.041783 33 H 3.266433 3.868706 7.410778 2.536666 2.078904 34 H 3.217484 2.282723 6.429196 3.350222 2.061178 35 H 4.400458 4.968943 6.901819 2.509196 5.191926 36 H 4.818613 3.952701 5.428870 3.121365 5.134179 37 H 3.891805 4.676002 7.063258 3.836997 5.915729 38 H 5.159600 4.537282 6.319983 0.973348 2.547325 39 H 6.418940 4.489454 4.494670 2.348243 3.909384 40 H 6.954111 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423578 42 H 5.677802 2.970146 5.834088 4.872685 2.128586 43 H 2.451422 6.819072 11.090081 6.079149 6.630854 44 H 7.964987 5.998319 6.591666 4.683081 3.127525 45 H 4.424148 8.706194 12.639473 6.988189 8.073499 46 H 4.904782 7.434282 10.098649 3.923757 6.121186 47 H 6.774657 10.869789 14.500046 8.468468 9.801794 48 H 7.116450 9.900769 12.364545 6.202442 8.289128 6 7 8 9 10 6 N 0.000000 7 N 5.225426 0.000000 8 N 7.050255 2.253771 0.000000 9 N 7.614865 10.960874 13.052459 0.000000 10 C 3.212905 2.969899 4.411976 10.375044 0.000000 11 C 2.488290 4.469060 5.834437 10.046982 1.555569 12 C 3.591452 2.427744 3.601604 10.460622 1.547727 13 C 4.647700 3.294058 4.151076 11.797952 1.531821 14 C 2.992498 5.403140 6.896002 10.063042 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514791 4.082700 4.243469 12.911771 2.561604 17 C 5.450042 3.618982 4.525417 12.160084 2.551318 18 C 1.380655 6.098939 7.853604 6.862624 4.405109 19 C 6.840176 4.972821 4.702795 14.201571 3.854647 20 C 6.787302 4.587847 4.959873 13.510346 3.842455 21 C 6.101921 2.198886 1.322852 12.518994 3.526186 22 C 2.315797 6.493494 7.948835 7.761804 4.760202 23 C 7.360925 5.157951 5.022143 14.445951 4.320771 24 C 2.460633 6.875639 8.792422 5.387739 5.527063 25 C 6.532788 1.321996 1.355529 12.113450 4.072705 26 C 3.739848 8.073617 9.903237 4.831537 6.815552 27 C 2.842076 6.699827 8.797531 4.832293 5.589350 28 C 4.878058 8.966207 10.884482 3.509092 7.921498 29 C 4.226369 7.747316 9.885598 3.508811 6.890417 30 C 5.071045 8.819339 10.875510 2.595988 7.952711 31 C 6.474993 9.978967 12.060897 1.158047 9.282900 32 H 3.328711 4.933698 5.913552 10.941320 2.140811 33 H 3.035551 2.721111 4.204848 9.490032 2.159684 34 H 3.997281 3.302533 3.914455 11.068184 2.200610 35 H 2.751942 5.337228 7.093680 9.272366 2.809935 36 H 4.032511 5.492107 6.787160 11.025443 2.769146 37 H 3.215177 6.409170 7.848751 10.085272 3.494352 38 H 3.798426 2.055015 4.152599 9.742269 1.936750 39 H 5.212525 3.575989 4.907058 11.446036 2.725052 40 H 7.583227 5.776674 5.184922 15.052245 4.715167 41 H 7.523282 5.202277 5.604336 13.909079 4.717950 42 H 6.401566 3.226319 2.155171 13.074814 3.916619 43 H 3.358696 7.324096 8.676473 7.724948 5.770663 44 H 7.265910 2.101911 2.150991 12.362595 4.910844 45 H 4.092482 8.464482 10.136219 5.635982 7.100407 46 H 2.469781 5.934622 8.094230 5.651521 4.806256 47 H 5.842812 9.923107 11.779246 3.488884 8.902569 48 H 4.861662 7.895842 10.097009 3.487789 7.224933 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840835 4.494066 17 C 3.548587 3.660853 1.395490 3.583349 4.888748 18 C 3.670975 4.425052 5.880442 4.269869 2.216359 19 C 4.441304 4.372698 2.449608 4.854238 5.829409 20 C 4.723095 4.816309 2.436797 4.643022 6.144929 21 C 4.797916 2.527942 3.431175 6.002957 5.393952 22 C 3.914108 4.506139 6.162236 4.777042 2.434727 23 C 5.056845 5.074202 2.788950 5.161956 6.512712 24 C 4.940059 5.572650 7.019696 5.312340 3.585327 25 C 5.598241 3.473855 4.010418 6.515957 6.180185 26 C 6.159283 6.718086 8.317134 6.569282 4.720257 27 C 5.225255 5.824649 7.024803 5.364709 4.127752 28 C 7.354404 7.857646 9.422497 7.643526 5.971436 29 C 6.588636 7.106376 8.299040 6.631739 5.513396 30 C 7.537524 8.025842 9.413642 7.669414 6.301427 31 C 8.921442 9.363813 10.722225 8.981419 7.721564 32 H 1.095001 2.806555 2.643467 2.158924 2.117173 33 H 2.859294 1.092727 3.455213 4.189733 2.642436 34 H 2.721662 1.089878 2.897595 4.203660 3.033417 35 H 2.160560 4.172267 3.510029 1.090488 2.737888 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766343 3.750260 39 H 3.735100 3.917191 2.133568 3.577495 4.908419 40 H 5.159418 5.044436 3.426072 5.645912 6.479874 41 H 5.604073 5.735671 3.423559 5.339431 6.999092 42 H 4.942021 2.860816 3.752155 6.229899 5.528746 43 H 4.948869 5.363850 7.158921 5.825760 3.494292 44 H 6.457709 4.456950 4.797638 7.243134 7.037787 45 H 6.334153 6.888213 8.583661 6.863337 4.839137 46 H 4.580917 5.215567 6.173624 4.623154 3.728005 47 H 8.291586 8.765689 10.410321 8.612287 6.866422 48 H 7.060390 7.543501 8.550313 6.972368 6.151234 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767529 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402162 4.185304 6.869986 4.129262 4.805091 22 C 6.652195 7.247106 1.368375 8.007810 8.521453 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910921 7.745817 1.475049 9.258177 9.116981 25 C 4.534317 4.153493 7.384579 5.130857 4.785861 26 C 9.125835 9.106626 2.508050 10.487313 10.473699 27 C 8.099311 7.516239 2.484395 9.395445 8.888561 28 C 10.321828 10.101036 3.778909 11.674715 11.479469 29 C 9.422806 8.687777 3.763815 10.700583 10.047396 30 C 10.454169 9.913480 4.266661 11.770939 11.286174 31 C 11.808168 11.139187 5.704586 13.109487 12.500506 32 H 2.765962 3.846645 4.315004 3.985914 4.811549 33 H 4.123121 4.471002 3.659848 5.449165 5.722603 34 H 2.942017 4.210123 4.680883 4.229875 5.209931 35 H 4.551451 3.774434 4.071500 5.567604 4.933474 36 H 3.381190 2.958791 5.335361 4.156258 3.803234 37 H 4.574385 4.589652 4.290036 5.532068 5.540542 38 H 3.962679 2.851452 4.917955 5.012591 4.165490 39 H 3.355063 1.083638 6.547198 3.873177 2.148345 40 H 2.153589 3.872209 8.656485 1.082680 3.413394 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335591 4.693710 7.095105 3.997598 5.204955 43 H 7.567750 8.282186 2.213693 8.914858 9.544959 44 H 5.408563 4.672787 8.125195 5.877515 5.188417 45 H 9.249267 9.498281 2.735437 10.614104 10.840239 46 H 7.330632 6.551150 2.673434 8.581839 7.912473 47 H 11.257851 11.134441 4.655182 12.619679 12.511563 48 H 9.761993 8.771661 4.633878 10.984083 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837810 0.000000 23 C 4.756570 8.826138 0.000000 24 C 7.934553 2.536668 9.768390 0.000000 25 C 2.091530 7.702338 5.217806 8.162959 0.000000 26 C 9.018422 3.022560 11.072189 1.401369 9.328427 27 C 8.100246 3.766760 9.714148 1.400860 7.980558 28 C 10.094741 4.404359 12.174970 2.421965 10.202585 29 C 9.281055 4.948088 10.948983 2.422033 8.981996 30 C 10.212487 5.203008 12.118536 2.791751 10.044348 31 C 11.474833 6.616756 13.395560 4.229692 11.163305 32 H 4.769754 4.230482 4.838644 5.697222 5.924842 33 H 3.245720 3.817289 6.102044 4.692540 3.888683 34 H 2.642745 4.444867 5.188090 5.972076 4.134696 35 H 6.321342 4.870026 5.694113 4.863491 6.510871 36 H 5.984526 5.798456 4.302511 6.375357 6.461749 37 H 6.875142 4.677799 5.930647 5.330817 7.535793 38 H 3.770867 5.622301 5.056985 5.623111 3.251000 39 H 4.680512 7.217186 3.372257 7.354254 4.238040 40 H 4.581425 8.524501 2.163060 9.986848 5.829520 41 H 5.641866 9.388828 2.141541 9.781194 5.300086 42 H 1.081185 6.861981 4.882271 8.273756 3.152447 43 H 7.557575 1.079923 9.796758 2.941682 8.488383 44 H 3.135873 8.551689 5.751258 8.775018 1.080506 45 H 9.163030 2.726939 11.317275 2.161998 9.694946 46 H 7.454856 4.031102 8.803339 2.146696 7.218786 47 H 10.969208 5.068159 13.169614 3.406309 11.139371 48 H 9.610209 5.890336 11.100750 3.406711 9.086144 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805502 6.152559 8.075683 7.531576 8.391765 33 H 5.792739 4.971626 6.892171 6.215947 7.073027 34 H 7.002959 6.439656 8.235336 7.760933 8.568215 35 H 6.183854 4.662506 7.124300 5.845857 6.978327 36 H 7.651071 6.349461 8.708732 7.585001 8.678832 37 H 6.461425 5.534676 7.555063 6.775413 7.690726 38 H 6.962039 5.267221 7.824829 6.357179 7.560727 39 H 8.745061 6.945559 9.631542 8.025168 9.310945 40 H 11.157771 10.230827 12.393539 11.562800 12.578039 41 H 11.162452 9.422365 12.094520 10.502158 11.793647 42 H 9.287861 8.600808 10.443797 9.836307 10.691855 43 H 2.916097 4.304240 4.246769 5.302412 5.276885 44 H 9.947203 8.448621 10.720547 9.341107 10.442376 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398655 3.329166 0.000000 34 H 9.946906 2.562139 1.782539 0.000000 35 H 8.226910 3.061649 4.269606 4.699686 0.000000 36 H 9.963404 2.502391 4.747983 4.521845 1.777480 37 H 9.003328 2.488095 4.909165 4.831488 1.774752 38 H 8.741203 4.038719 2.568016 3.507107 3.450681 39 H 10.467935 4.301057 4.513787 4.670730 3.444615 40 H 13.943079 4.520719 6.127512 4.696260 6.453736 41 H 12.943861 5.785750 6.577200 6.217359 5.484677 42 H 12.000898 4.678430 3.636452 2.534655 6.707187 43 H 6.618949 5.166568 4.632188 5.206708 5.932624 44 H 11.473223 6.864983 4.778307 5.186492 7.124822 45 H 4.587350 6.825789 5.997232 7.006987 6.639262 46 H 4.600700 5.592636 4.468035 5.939766 3.822150 47 H 2.674357 8.951045 7.786877 9.075413 8.139012 48 H 2.673183 8.068009 6.701597 8.300805 6.074256 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963811 4.801231 0.000000 39 H 3.095564 4.632684 2.389881 0.000000 40 H 4.975495 6.200923 5.988353 4.955792 0.000000 41 H 4.460485 6.230145 4.724755 2.501792 4.297665 42 H 6.205232 6.991487 4.582166 5.346240 4.212535 43 H 6.842707 5.654933 6.600630 8.272145 9.365414 44 H 7.148529 8.296895 3.768047 4.598903 6.604831 45 H 7.950791 6.661121 7.482115 9.248874 11.196748 46 H 5.533402 4.945394 4.345915 5.923668 9.468848 47 H 9.689000 8.460569 8.859100 10.691147 13.301385 48 H 7.840504 7.199165 6.449672 8.003789 11.902850 41 42 43 44 45 41 H 0.000000 42 H 6.127889 0.000000 43 H 10.431209 7.513230 0.000000 44 H 5.502923 4.168881 9.341044 0.000000 45 H 11.600608 9.310717 2.267075 10.393028 0.000000 46 H 8.400487 8.022759 4.774062 7.655232 4.295411 47 H 13.147654 11.271477 4.702739 11.667833 2.461254 48 H 10.446538 10.255962 6.322285 9.330753 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611405104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2048. 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 3.55D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3358 2814. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000746 -0.000003143 -0.000001970 2 9 0.000000529 -0.000002419 -0.000000114 3 9 -0.000000248 0.000001287 0.000000641 4 8 -0.000000328 0.000001393 0.000000696 5 7 0.000000206 -0.000001223 0.000003097 6 7 0.000000042 -0.000000187 -0.000001509 7 7 -0.000000303 0.000000348 0.000003849 8 7 0.000000019 -0.000001249 0.000005292 9 7 -0.000000518 0.000002752 -0.000001091 10 6 0.000000037 0.000000006 0.000000228 11 6 0.000000227 -0.000000455 -0.000001562 12 6 0.000000238 -0.000001519 0.000001485 13 6 0.000000031 0.000000374 0.000000417 14 6 -0.000000035 0.000001046 -0.000002727 15 6 0.000000386 -0.000001089 -0.000001717 16 6 0.000000044 -0.000000908 0.000000196 17 6 -0.000000504 0.000001928 0.000000548 18 6 0.000000355 -0.000001107 -0.000001783 19 6 0.000000093 -0.000000593 0.000000184 20 6 -0.000000549 0.000002246 0.000000795 21 6 -0.000000088 -0.000001828 0.000003914 22 6 0.000000676 -0.000002784 -0.000001908 23 6 -0.000000234 0.000000982 0.000000539 24 6 0.000000203 -0.000000302 -0.000001574 25 6 -0.000000380 0.000000023 0.000005334 26 6 0.000000296 -0.000001139 -0.000002011 27 6 -0.000000219 0.000001309 -0.000001020 28 6 0.000000171 -0.000000390 -0.000001790 29 6 -0.000000466 0.000002130 -0.000000986 30 6 -0.000000190 0.000001275 -0.000001319 31 6 -0.000000225 0.000002117 -0.000001268 32 1 0.000000388 -0.000001420 -0.000001918 33 1 0.000000187 -0.000001419 0.000001577 34 1 0.000000453 -0.000002584 0.000001061 35 1 -0.000000267 0.000002001 -0.000002398 36 1 -0.000000148 0.000001476 -0.000002702 37 1 0.000000109 0.000000663 -0.000004028 38 1 -0.000000451 0.000001552 0.000001883 39 1 -0.000000627 0.000002909 0.000000819 40 1 0.000000332 -0.000001593 0.000000061 41 1 -0.000000754 0.000003482 0.000001003 42 1 0.000000443 -0.000003182 0.000003483 43 1 0.000000896 -0.000003751 -0.000002041 44 1 -0.000000582 0.000001022 0.000006233 45 1 0.000000645 -0.000002387 -0.000002433 46 1 -0.000000340 0.000001960 -0.000000748 47 1 0.000000352 -0.000000995 -0.000002185 48 1 -0.000000646 0.000003385 -0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001711 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 0.000000028 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= -2.05D-11 DEPred=-4.90D-12 R= 4.18D+00 Trust test= 4.18D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-7.12327352D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 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 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11381 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 -0.00000 0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 -0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 -0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10964 -0.00000 0.00000 0.00000 0.00000 2.10964 A59 2.25226 0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A65 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.05748 D12 3.12683 -0.00000 0.00000 0.00000 0.00000 3.12683 D13 1.96648 0.00000 0.00000 0.00001 0.00001 1.96649 D14 -2.23935 -0.00000 0.00000 0.00001 0.00001 -2.23934 D15 -0.17000 -0.00000 0.00000 0.00001 0.00001 -0.16999 D16 -0.01983 -0.00000 0.00000 0.00000 0.00000 -0.01983 D17 3.12895 0.00000 0.00000 -0.00000 -0.00000 3.12895 D18 -3.01907 -0.00000 0.00000 -0.00000 -0.00000 -3.01907 D19 0.12971 0.00000 0.00000 -0.00001 -0.00001 0.12970 D20 -0.00439 0.00000 0.00000 -0.00000 -0.00000 -0.00439 D21 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D22 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00406 0.00000 0.00000 -0.00000 -0.00000 -0.00406 D25 3.13231 -0.00000 0.00000 0.00000 0.00000 3.13231 D26 0.01601 0.00000 0.00000 -0.00000 -0.00000 0.01600 D27 -3.13318 0.00000 0.00000 0.00000 0.00000 -3.13318 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 -0.92888 -0.00000 0.00000 0.00000 0.00000 -0.92888 D31 1.22447 0.00000 0.00000 0.00000 0.00000 1.22447 D32 -3.00921 0.00000 0.00000 0.00000 0.00000 -3.00920 D33 -2.99496 0.00000 0.00000 0.00000 0.00000 -2.99496 D34 -0.84161 0.00000 0.00000 0.00000 0.00000 -0.84161 D35 1.20790 0.00000 0.00000 0.00000 0.00000 1.20790 D36 1.16507 -0.00000 0.00000 0.00000 0.00000 1.16507 D37 -2.96477 0.00000 0.00000 0.00000 0.00000 -2.96477 D38 -0.91526 0.00000 0.00000 0.00000 0.00000 -0.91526 D39 1.29053 -0.00000 0.00000 -0.00000 -0.00000 1.29053 D40 -0.78989 0.00000 0.00000 -0.00000 -0.00000 -0.78990 D41 -2.90117 -0.00000 0.00000 -0.00000 -0.00000 -2.90117 D42 -2.94490 -0.00000 0.00000 -0.00000 -0.00000 -2.94490 D43 1.25786 0.00000 0.00000 -0.00000 -0.00000 1.25786 D44 -0.85342 -0.00000 0.00000 -0.00000 -0.00000 -0.85342 D45 -0.83210 -0.00000 0.00000 -0.00000 -0.00000 -0.83210 D46 -2.91253 0.00000 0.00000 -0.00000 -0.00000 -2.91253 D47 1.25938 -0.00000 0.00000 -0.00000 -0.00000 1.25938 D48 -3.04268 0.00000 0.00000 0.00000 0.00000 -3.04268 D49 0.10015 0.00000 0.00000 0.00000 0.00000 0.10015 D50 1.18218 0.00000 0.00000 0.00000 0.00000 1.18218 D51 -1.95817 0.00000 0.00000 0.00000 0.00000 -1.95817 D52 -0.93663 0.00000 0.00000 0.00000 0.00000 -0.93663 D53 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 D54 1.10610 0.00000 0.00000 0.00000 0.00000 1.10610 D55 -0.99505 -0.00000 0.00000 0.00000 0.00000 -0.99505 D56 -3.08737 0.00000 0.00000 0.00000 0.00000 -3.08737 D57 -1.06305 0.00000 0.00000 0.00000 0.00000 -1.06305 D58 3.11899 0.00000 0.00000 0.00000 0.00000 3.11899 D59 1.02667 0.00000 0.00000 0.00000 0.00000 1.02667 D60 -3.12888 -0.00000 0.00000 0.00000 0.00000 -3.12888 D61 1.05316 -0.00000 0.00000 0.00000 0.00000 1.05316 D62 -1.03916 -0.00000 0.00000 0.00000 0.00000 -1.03916 D63 1.86192 0.00000 0.00000 0.00000 0.00000 1.86193 D64 -1.28301 0.00000 0.00000 0.00000 0.00000 -1.28301 D65 -2.25662 0.00000 0.00000 0.00000 0.00000 -2.25661 D66 0.88163 0.00000 0.00000 0.00000 0.00000 0.88164 D67 -0.17297 0.00000 0.00000 0.00000 0.00000 -0.17296 D68 2.96528 0.00000 0.00000 0.00000 0.00000 2.96529 D69 0.00760 0.00000 0.00000 -0.00000 -0.00000 0.00760 D70 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D71 -3.13517 -0.00000 0.00000 -0.00000 -0.00000 -3.13517 D72 -0.00234 -0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D74 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00766 D75 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D79 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 0.00000 0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.779015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550570 2.613071 2 9 0 -3.555505 -0.924476 1.740382 3 9 0 -6.938741 -0.986779 -1.491317 4 8 0 -0.783486 0.306919 -1.221756 5 7 0 -2.203934 2.004670 0.784533 6 7 0 1.569241 -1.036891 0.238655 7 7 0 -1.994787 2.742629 -0.325255 8 7 0 -3.829897 3.466282 0.764783 9 7 0 8.696927 0.780203 -1.731227 10 6 0 -1.506684 -0.179448 -0.116635 11 6 0 -0.867548 -1.537793 0.291044 12 6 0 -1.387865 0.834099 1.047006 13 6 0 -2.976270 -0.397505 -0.489792 14 6 0 -0.783498 -2.491121 -0.903661 15 6 0 0.498763 -1.349440 0.899633 16 6 0 -3.934638 -0.764439 0.453139 17 6 0 -3.420285 -0.237491 -1.803047 18 6 0 2.669159 -0.932608 1.066612 19 6 0 -5.270056 -0.968565 0.152868 20 6 0 -4.752039 -0.433293 -2.158128 21 6 0 -3.306779 2.438578 1.412942 22 6 0 2.416283 -1.173659 2.389638 23 6 0 -5.651813 -0.795561 -1.168953 24 6 0 3.973950 -0.574156 0.479414 25 6 0 -2.993631 3.608029 -0.292584 26 6 0 5.158133 -0.666450 1.223073 27 6 0 4.034342 -0.131975 -0.848456 28 6 0 6.375401 -0.316970 0.660522 29 6 0 5.247161 0.218515 -1.422388 30 6 0 6.421050 0.127688 -0.666442 31 6 0 7.681718 0.489115 -1.256158 32 1 0 -1.519438 -1.969350 1.057742 33 1 0 -0.343555 1.144352 1.131933 34 1 0 -1.718975 0.407379 1.993637 35 1 0 -0.125217 -2.073280 -1.666050 36 1 0 -1.773573 -2.651029 -1.336563 37 1 0 -0.383527 -3.455343 -0.583035 38 1 0 -1.026600 1.241758 -1.341663 39 1 0 -2.695074 0.039454 -2.559117 40 1 0 -5.980301 -1.249125 0.920354 41 1 0 -5.093605 -0.310091 -3.178659 42 1 0 -3.674850 1.985524 2.323012 43 1 0 3.095590 -1.143320 3.228600 44 1 0 -3.115174 4.364801 -1.054172 45 1 0 5.135396 -1.025011 2.246335 46 1 0 3.117488 -0.064734 -1.421971 47 1 0 7.289604 -0.391592 1.238394 48 1 0 5.290828 0.562888 -2.449518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740841 4.679107 0.000000 4 O 4.531232 4.239656 6.295513 0.000000 5 N 4.975521 3.364563 6.045383 2.987512 0.000000 6 N 2.561245 5.341427 8.682227 3.077978 4.877081 7 N 5.885802 4.488915 6.301656 2.864201 1.349057 8 N 7.045065 4.506199 5.880871 4.817523 2.186425 9 N 9.345235 12.848350 15.737023 9.505881 11.254205 10 C 3.802586 2.863782 5.661164 1.407430 2.463460 11 C 2.834447 3.114779 6.351362 2.387172 3.818180 12 C 3.569812 2.876112 6.369529 2.406341 1.450895 13 C 4.990132 2.363660 4.129343 2.416669 2.826809 14 C 3.953224 4.138764 6.363599 2.816064 5.007971 15 C 1.744557 4.162277 7.820782 2.981271 4.309046 16 C 5.225258 1.351425 3.585384 3.725969 3.282244 17 C 6.219614 3.611942 3.610836 2.754450 3.633506 18 C 2.535012 6.261028 9.942720 4.323634 5.696859 19 C 6.536644 2.337056 2.342687 4.862691 4.317433 20 C 7.373750 4.107473 2.352158 4.144167 4.593012 21 C 5.820251 3.388099 5.775720 4.225236 1.341433 22 C 1.715280 6.012145 10.129818 5.047059 5.833056 23 C 7.480528 3.588225 1.340398 4.991880 4.852347 24 C 3.981053 7.642347 11.096885 5.128691 6.701469 25 C 7.009140 4.999225 6.173582 4.079881 2.086759 26 C 4.698481 8.732793 12.401810 6.498267 7.843929 27 C 4.972885 8.058282 11.025085 4.852158 6.793231 28 C 6.073749 10.007900 13.503534 7.428450 8.888779 29 C 6.290307 9.423188 12.245558 6.034631 7.973686 30 C 6.755954 10.316565 13.431548 7.228128 8.945320 31 C 8.189649 11.715489 14.696645 8.467234 10.207225 32 H 2.789398 2.388165 6.068937 3.304412 4.041783 33 H 3.266436 3.868706 7.410778 2.536668 2.078904 34 H 3.217488 2.282721 6.429194 3.350222 2.061178 35 H 4.400457 4.968945 6.901821 2.509196 5.191926 36 H 4.818612 3.952703 5.428871 3.121364 5.134179 37 H 3.891803 4.676002 7.063258 3.836997 5.915730 38 H 5.159603 4.537282 6.319983 0.973348 2.547324 39 H 6.418941 4.489454 4.494671 2.348242 3.909384 40 H 6.954110 2.580209 2.608369 5.832392 4.986640 41 H 8.326053 5.190394 2.590282 4.773604 5.423579 42 H 5.677804 2.970151 5.834096 4.872687 2.128586 43 H 2.451423 6.819072 11.090082 6.079152 6.630856 44 H 7.964990 5.998322 6.591674 4.683082 3.127525 45 H 4.424148 8.706197 12.639473 6.988194 8.073512 46 H 4.904781 7.434277 10.098649 3.923749 6.121162 47 H 6.774657 10.869790 14.500047 8.468472 9.801802 48 H 7.116450 9.900764 12.364545 6.202436 8.289106 6 7 8 9 10 6 N 0.000000 7 N 5.225424 0.000000 8 N 7.050252 2.253771 0.000000 9 N 7.614865 10.960867 13.052448 0.000000 10 C 3.212904 2.969899 4.411979 10.375043 0.000000 11 C 2.488290 4.469060 5.834440 10.046983 1.555569 12 C 3.591450 2.427744 3.601604 10.460617 1.547726 13 C 4.647700 3.294059 4.151082 11.797952 1.531822 14 C 2.992499 5.403139 6.896006 10.063046 2.546810 15 C 1.296341 4.946026 6.476624 8.869424 2.534463 16 C 5.514791 4.082701 4.243476 12.911770 2.561605 17 C 5.450042 3.618982 4.525424 12.160086 2.551318 18 C 1.380655 6.098938 7.853601 6.862624 4.405109 19 C 6.840176 4.972821 4.702803 14.201571 3.854648 20 C 6.787302 4.587847 4.959883 13.510348 3.842455 21 C 6.101919 2.198886 1.322852 12.518984 3.526189 22 C 2.315797 6.493496 7.948834 7.761803 4.760203 23 C 7.360925 5.157951 5.022153 14.445952 4.320771 24 C 2.460633 6.875636 8.792417 5.387739 5.527062 25 C 6.532786 1.321996 1.355529 12.113440 4.072708 26 C 3.739847 8.073624 9.903241 4.831538 6.815554 27 C 2.842078 6.699812 8.797513 4.832293 5.589345 28 C 4.878057 8.966212 10.884483 3.509093 7.921500 29 C 4.226371 7.747300 9.885580 3.508811 6.890413 30 C 5.071045 8.819333 10.875501 2.595989 7.952710 31 C 6.474993 9.978960 12.060887 1.158047 9.282899 32 H 3.328711 4.933699 5.913555 10.941320 2.140811 33 H 3.035549 2.721112 4.204846 9.490026 2.159684 34 H 3.997280 3.302533 3.914455 11.068181 2.200610 35 H 2.751943 5.337228 7.093684 9.272369 2.809936 36 H 4.032512 5.492106 6.787165 11.025447 2.769145 37 H 3.215180 6.409170 7.848755 10.085278 3.494352 38 H 3.798426 2.055014 4.152600 9.742267 1.936750 39 H 5.212525 3.575989 4.907064 11.446038 2.725051 40 H 7.583227 5.776674 5.184930 15.052244 4.715167 41 H 7.523282 5.202277 5.604345 13.909082 4.717951 42 H 6.401564 3.226320 2.155171 13.074804 3.916622 43 H 3.358696 7.324098 8.676473 7.724947 5.770664 44 H 7.265908 2.101911 2.150991 12.362584 4.910847 45 H 4.092479 8.464496 10.136231 5.635982 7.100411 46 H 2.469785 5.934595 8.094202 5.651522 4.806249 47 H 5.842811 9.923117 11.779252 3.488884 8.902572 48 H 4.861664 7.895819 10.096982 3.487789 7.224927 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889451 3.861676 2.489880 0.000000 16 C 3.167237 3.064972 1.393639 3.840836 4.494066 17 C 3.548587 3.660853 1.395490 3.583349 4.888748 18 C 3.670974 4.425051 5.880442 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854239 5.829409 20 C 4.723095 4.816309 2.436798 4.643023 6.144929 21 C 4.797919 2.527943 3.431181 6.002961 5.393953 22 C 3.914108 4.506140 6.162237 4.777042 2.434727 23 C 5.056846 5.074202 2.788950 5.161956 6.512712 24 C 4.940059 5.572648 7.019695 5.312341 3.585327 25 C 5.598243 3.473856 4.010423 6.515960 6.180186 26 C 6.159282 6.718090 8.317136 6.569277 4.720255 27 C 5.225257 5.824638 7.024800 5.364718 4.127753 28 C 7.354403 7.857648 9.422498 7.643524 5.971436 29 C 6.588637 7.106365 8.299038 6.631747 5.513397 30 C 7.537525 8.025838 9.413642 7.669417 6.301427 31 C 8.921443 9.363809 10.722225 8.981423 7.721564 32 H 1.095001 2.806555 2.643467 2.158924 2.117173 33 H 2.859294 1.092727 3.455214 4.189733 2.642435 34 H 2.721662 1.089878 2.897593 4.203660 3.033418 35 H 2.160560 4.172267 3.510030 1.090488 2.737887 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766342 3.750260 39 H 3.735100 3.917190 2.133567 3.577494 4.908419 40 H 5.159418 5.044435 3.426072 5.645914 6.479874 41 H 5.604073 5.735671 3.423559 5.339431 6.999092 42 H 4.942024 2.860816 3.752161 6.229903 5.528747 43 H 4.948869 5.363851 7.158921 5.825760 3.494292 44 H 6.457711 4.456950 4.797643 7.243137 7.037787 45 H 6.334150 6.888223 8.583663 6.863328 4.839134 46 H 4.580921 5.215549 6.173619 4.623170 3.728007 47 H 8.291585 8.765695 10.410323 8.612282 6.866421 48 H 7.060392 7.543486 8.550310 6.972380 6.151235 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634362 6.767530 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402168 4.185310 6.869984 4.129269 4.805097 22 C 6.652195 7.247107 1.368375 8.007810 8.521453 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910921 7.745817 1.475049 9.258177 9.116982 25 C 4.534322 4.153499 7.384577 5.130862 4.785868 26 C 9.125836 9.106628 2.508049 10.487313 10.473700 27 C 8.099308 7.516238 2.484395 9.395443 8.888561 28 C 10.321829 10.101038 3.778909 11.674715 11.479471 29 C 9.422804 8.687777 3.763814 10.700582 10.047397 30 C 10.454168 9.913481 4.266660 11.770939 11.286175 31 C 11.808168 11.139188 5.704586 13.109487 12.500508 32 H 2.765962 3.846644 4.315003 3.985914 4.811549 33 H 4.123120 4.471003 3.659846 5.449165 5.722604 34 H 2.942015 4.210122 4.680883 4.229873 5.209929 35 H 4.551452 3.774436 4.071500 5.567606 4.933476 36 H 3.381192 2.958790 5.335362 4.156259 3.803234 37 H 4.574386 4.589651 4.290037 5.532069 5.540542 38 H 3.962679 2.851452 4.917956 5.012591 4.165490 39 H 3.355063 1.083638 6.547198 3.873177 2.148346 40 H 2.153589 3.872209 8.656485 1.082680 3.413395 41 H 3.839218 2.167389 8.869631 3.400558 1.083203 42 H 3.335598 4.693716 7.095103 3.997605 5.204962 43 H 7.567750 8.282187 2.213693 8.914858 9.544960 44 H 5.408568 4.672793 8.125193 5.877520 5.188424 45 H 9.249269 9.498282 2.735436 10.614105 10.840240 46 H 7.330628 6.551148 2.673434 8.581837 7.912472 47 H 11.257852 11.134443 4.655182 12.619680 12.511565 48 H 9.761990 8.771660 4.633878 10.984081 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837809 0.000000 23 C 4.756577 8.826138 0.000000 24 C 7.934549 2.536668 9.768390 0.000000 25 C 2.091530 7.702339 5.217812 8.162955 0.000000 26 C 9.018425 3.022561 11.072190 1.401369 9.328432 27 C 8.100230 3.766759 9.714147 1.400860 7.980540 28 C 10.094741 4.404359 12.174971 2.421965 10.202587 29 C 9.281039 4.948087 10.948983 2.422033 8.981977 30 C 10.212479 5.203008 12.118537 2.791751 10.044340 31 C 11.474823 6.616755 13.395561 4.229692 11.163295 32 H 4.769758 4.230481 4.838644 5.697222 5.924844 33 H 3.245718 3.817291 6.102044 4.692537 3.888682 34 H 2.642744 4.444869 5.188088 5.972075 4.134696 35 H 6.321345 4.870026 5.694114 4.863492 6.510874 36 H 5.984530 5.798456 4.302511 6.375358 6.461752 37 H 6.875146 4.677799 5.930647 5.330820 7.535796 38 H 3.770868 5.622303 5.056985 5.623110 3.251002 39 H 4.680516 7.217187 3.372257 7.354255 4.238046 40 H 4.581432 8.524501 2.163060 9.986847 5.829525 41 H 5.641873 9.388828 2.141541 9.781195 5.300093 42 H 1.081185 6.861981 4.882278 8.273751 3.152447 43 H 7.557575 1.079923 9.796758 2.941681 8.488383 44 H 3.135873 8.551689 5.751265 8.775014 1.080506 45 H 9.163041 2.726941 11.317275 2.161998 9.694960 46 H 7.454831 4.031100 8.803338 2.146696 7.218758 47 H 10.969214 5.068160 13.169616 3.406309 11.139379 48 H 9.610186 5.890334 11.100749 3.406711 9.086116 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805500 6.152561 8.075681 7.531578 8.391765 33 H 5.792744 4.971612 6.892174 6.215934 7.073022 34 H 7.002963 6.439647 8.235339 7.760925 8.568213 35 H 6.183849 4.662516 7.124297 5.845866 6.978330 36 H 7.651067 6.349469 8.708729 7.585009 8.678835 37 H 6.461419 5.534689 7.555060 6.775426 7.690731 38 H 6.962044 5.267213 7.824833 6.357171 7.560726 39 H 8.745062 6.945558 9.631543 8.025167 9.310946 40 H 11.157771 10.230825 12.393539 11.562799 12.578038 41 H 11.162453 9.422366 12.094522 10.502160 11.793649 42 H 9.287864 8.600793 10.443797 9.836291 10.691847 43 H 2.916098 4.304237 4.246768 5.302409 5.276884 44 H 9.947208 8.448603 10.720549 9.341088 10.442368 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398650 3.329166 0.000000 34 H 9.946903 2.562139 1.782539 0.000000 35 H 8.226914 3.061649 4.269606 4.699686 0.000000 36 H 9.963408 2.502392 4.747983 4.521844 1.777480 37 H 9.003334 2.488094 4.909165 4.831488 1.774752 38 H 8.741201 4.038719 2.568017 3.507107 3.450681 39 H 10.467937 4.301056 4.513788 4.670728 3.444616 40 H 13.943078 4.520719 6.127512 4.696258 6.453737 41 H 12.943864 5.785750 6.577201 6.217357 5.484678 42 H 12.000889 4.678434 3.636449 2.534655 6.707190 43 H 6.618948 5.166568 4.632189 5.206711 5.932623 44 H 11.473213 6.864985 4.778307 5.186492 7.124825 45 H 4.587351 6.825785 5.997244 7.006997 6.639252 46 H 4.600700 5.592640 4.468012 5.939751 3.822168 47 H 2.674357 8.951043 7.786885 9.075420 8.139007 48 H 2.673183 8.068012 6.701579 8.300793 6.074269 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963810 4.801231 0.000000 39 H 3.095562 4.632683 2.389881 0.000000 40 H 4.975497 6.200923 5.988353 4.955792 0.000000 41 H 4.460485 6.230145 4.724756 2.501792 4.297665 42 H 6.205237 6.991491 4.582167 5.346245 4.212542 43 H 6.842707 5.654933 6.600632 8.272146 9.365414 44 H 7.148532 8.296897 3.768048 4.598909 6.604837 45 H 7.950782 6.661108 7.482123 9.248876 11.196748 46 H 5.533416 4.945417 4.345899 5.923667 9.468845 47 H 9.688995 8.460562 8.859107 10.691149 13.301386 48 H 7.840516 7.199184 6.449660 8.003788 11.902847 41 42 43 44 45 41 H 0.000000 42 H 6.127895 0.000000 43 H 10.431210 7.513228 0.000000 44 H 5.502931 4.168880 9.341044 0.000000 45 H 11.600609 9.310727 2.267080 10.393042 0.000000 46 H 8.400488 8.022737 4.774059 7.655203 4.295411 47 H 13.147655 11.271482 4.702740 11.667842 2.461255 48 H 10.446539 10.255941 6.322281 9.330724 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617387 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609269548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1344 232. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000857 -0.000003079 -0.000001901 2 9 0.000000519 -0.000002427 -0.000000169 3 9 -0.000000306 0.000001280 0.000000624 4 8 -0.000000296 0.000001476 0.000000740 5 7 0.000000115 -0.000001055 0.000003193 6 7 0.000000183 -0.000000078 -0.000001646 7 7 -0.000000236 0.000000374 0.000004363 8 7 -0.000000022 -0.000001062 0.000005542 9 7 -0.000000483 0.000002769 -0.000001104 10 6 -0.000000225 0.000000040 0.000000192 11 6 0.000000184 -0.000000487 -0.000001621 12 6 0.000000106 -0.000001391 0.000001533 13 6 -0.000000094 0.000000303 0.000000422 14 6 -0.000000047 0.000001069 -0.000002712 15 6 0.000000243 -0.000001221 -0.000001636 16 6 0.000000218 -0.000000843 -0.000000021 17 6 -0.000000357 0.000001901 0.000000788 18 6 0.000000424 -0.000001137 -0.000001587 19 6 0.000000216 -0.000000624 0.000000374 20 6 -0.000000443 0.000002297 0.000000731 21 6 0.000000123 -0.000002290 0.000003731 22 6 0.000000618 -0.000002812 -0.000002061 23 6 -0.000000337 0.000000972 0.000000499 24 6 0.000000091 -0.000000292 -0.000001582 25 6 -0.000000432 -0.000000093 0.000004792 26 6 0.000000309 -0.000001102 -0.000001969 27 6 -0.000000154 0.000001254 -0.000001025 28 6 0.000000249 -0.000000285 -0.000001863 29 6 -0.000000403 0.000002083 -0.000001034 30 6 -0.000000284 0.000001249 -0.000001260 31 6 -0.000000281 0.000002076 -0.000001238 32 1 0.000000397 -0.000001405 -0.000001928 33 1 0.000000200 -0.000001461 0.000001549 34 1 0.000000521 -0.000002559 0.000001031 35 1 -0.000000256 0.000002001 -0.000002419 36 1 -0.000000128 0.000001480 -0.000002691 37 1 0.000000122 0.000000648 -0.000004017 38 1 -0.000000410 0.000001494 0.000001848 39 1 -0.000000693 0.000002904 0.000000807 40 1 0.000000282 -0.000001603 0.000000046 41 1 -0.000000779 0.000003488 0.000000979 42 1 0.000000467 -0.000003134 0.000003426 43 1 0.000000846 -0.000003763 -0.000002058 44 1 -0.000000601 0.000001076 0.000006219 45 1 0.000000641 -0.000002323 -0.000002416 46 1 -0.000000354 0.000001909 -0.000000772 47 1 0.000000324 -0.000000937 -0.000002182 48 1 -0.000000632 0.000003319 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000075 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= 3.32D-11 DEPred=-1.78D-12 R=-1.87D+01 Trust test=-1.87D+01 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.68451566D-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: 0.08331 0.91669 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64408 0.00000 -0.00000 0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91335 0.00000 -0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 -0.00000 0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 -0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 0.00000 -0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 0.00000 0.00000 -0.00000 -0.00000 1.89920 A23 1.87773 -0.00000 0.00000 -0.00000 0.00000 1.87773 A24 1.89413 0.00000 -0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 -0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 -0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 -0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 -0.00000 0.00000 -0.00000 1.89916 A35 1.89555 0.00000 -0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 -0.00000 0.00000 -0.00000 1.98878 A37 2.11381 0.00000 0.00000 -0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 -0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 -0.00000 0.00000 2.06345 A44 2.09232 -0.00000 -0.00000 0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 -0.00000 0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 -0.00000 0.00000 2.20331 A48 2.04214 -0.00000 -0.00000 0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 -0.00000 0.00000 2.11465 A50 2.12639 -0.00000 -0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 -0.00000 0.00000 -0.00000 2.09167 A54 1.92503 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2.10572 A73 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 0.00000 -0.00000 0.00000 -0.00000 2.10250 A77 2.09384 -0.00000 0.00000 -0.00000 0.00000 2.09384 A78 2.08717 -0.00000 -0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 0.00000 0.00000 -0.00000 0.00000 2.10049 A82 2.09100 -0.00000 -0.00000 0.00000 -0.00000 2.09100 A83 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 0.00000 -0.00000 0.00000 -0.00000 3.14173 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 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D3 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12660 -0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90018 0.00000 -0.00000 0.00000 -0.00000 -2.90018 D6 -0.82132 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0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.330313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550571 2.613070 2 9 0 -3.555505 -0.924477 1.740381 3 9 0 -6.938740 -0.986775 -1.491319 4 8 0 -0.783484 0.306922 -1.221753 5 7 0 -2.203934 2.004669 0.784539 6 7 0 1.569241 -1.036892 0.238654 7 7 0 -1.994785 2.742631 -0.325247 8 7 0 -3.829902 3.466275 0.764785 9 7 0 8.696927 0.780200 -1.731229 10 6 0 -1.506683 -0.179447 -0.116634 11 6 0 -0.867548 -1.537792 0.291043 12 6 0 -1.387864 0.834098 1.047010 13 6 0 -2.976269 -0.397503 -0.489792 14 6 0 -0.783498 -2.491119 -0.903664 15 6 0 0.498764 -1.349441 0.899632 16 6 0 -3.934638 -0.764439 0.453138 17 6 0 -3.420284 -0.237486 -1.803047 18 6 0 2.669159 -0.932608 1.066611 19 6 0 -5.270056 -0.968563 0.152866 20 6 0 -4.752038 -0.433287 -2.158129 21 6 0 -3.306784 2.438571 1.412944 22 6 0 2.416283 -1.173660 2.389638 23 6 0 -5.651812 -0.795558 -1.168954 24 6 0 3.973950 -0.574157 0.479414 25 6 0 -2.993633 3.608027 -0.292579 26 6 0 5.158131 -0.666436 1.223077 27 6 0 4.034344 -0.131991 -0.848461 28 6 0 6.375400 -0.316956 0.660526 29 6 0 5.247163 0.218498 -1.422394 30 6 0 6.421050 0.127686 -0.666444 31 6 0 7.681718 0.489112 -1.256160 32 1 0 -1.519438 -1.969351 1.057740 33 1 0 -0.343555 1.144351 1.131935 34 1 0 -1.718974 0.407377 1.993640 35 1 0 -0.125217 -2.073276 -1.666053 36 1 0 -1.773573 -2.651027 -1.336565 37 1 0 -0.383526 -3.455341 -0.583039 38 1 0 -1.026599 1.241762 -1.341659 39 1 0 -2.695072 0.039460 -2.559116 40 1 0 -5.980301 -1.249126 0.920351 41 1 0 -5.093603 -0.310084 -3.178660 42 1 0 -3.674855 1.985514 2.323012 43 1 0 3.095589 -1.143322 3.228600 44 1 0 -3.115177 4.364800 -1.054166 45 1 0 5.135393 -1.024983 2.246344 46 1 0 3.117491 -0.064761 -1.421980 47 1 0 7.289601 -0.391567 1.238401 48 1 0 5.290832 0.562858 -2.449528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740841 4.679107 0.000000 4 O 4.531231 4.239656 6.295513 0.000000 5 N 4.975518 3.364562 6.045383 2.987512 0.000000 6 N 2.561245 5.341427 8.682226 3.077977 4.877082 7 N 5.885799 4.488914 6.301657 2.864202 1.349057 8 N 7.045063 4.506194 5.880861 4.817521 2.186425 9 N 9.345235 12.848350 15.737021 9.505880 11.254207 10 C 3.802585 2.863782 5.661164 1.407430 2.463459 11 C 2.834447 3.114779 6.351362 2.387172 3.818180 12 C 3.569810 2.876111 6.369530 2.406340 1.450895 13 C 4.990132 2.363660 4.129343 2.416668 2.826809 14 C 3.953225 4.138763 6.363599 2.816064 5.007971 15 C 1.744557 4.162277 7.820782 2.981271 4.309045 16 C 5.225258 1.351425 3.585384 3.725968 3.282243 17 C 6.219613 3.611942 3.610836 2.754450 3.633506 18 C 2.535012 6.261028 9.942719 4.323632 5.696858 19 C 6.536644 2.337056 2.342687 4.862691 4.317433 20 C 7.373750 4.107473 2.352158 4.144167 4.593011 21 C 5.820249 3.388093 5.775712 4.225233 1.341433 22 C 1.715280 6.012144 10.129818 5.047057 5.833054 23 C 7.480528 3.588225 1.340398 4.991880 4.852347 24 C 3.981054 7.642346 11.096885 5.128689 6.701470 25 C 7.009137 4.999222 6.173576 4.079879 2.086759 26 C 4.698481 8.732792 12.401809 6.498263 7.843923 27 C 4.972885 8.058284 11.025084 4.852160 6.793240 28 C 6.073749 10.007899 13.503533 7.428447 8.888773 29 C 6.290308 9.423190 12.245557 6.034632 7.973695 30 C 6.755954 10.316565 13.431546 7.228127 8.945321 31 C 8.189650 11.715489 14.696644 8.467233 10.207227 32 H 2.789399 2.388164 6.068937 3.304411 4.041783 33 H 3.266434 3.868706 7.410778 2.536666 2.078904 34 H 3.217484 2.282723 6.429196 3.350222 2.061178 35 H 4.400458 4.968944 6.901819 2.509196 5.191926 36 H 4.818613 3.952702 5.428871 3.121365 5.134179 37 H 3.891804 4.676002 7.063258 3.836997 5.915729 38 H 5.159601 4.537282 6.319983 0.973348 2.547324 39 H 6.418941 4.489454 4.494670 2.348243 3.909385 40 H 6.954111 2.580209 2.608369 5.832392 4.986639 41 H 8.326052 5.190393 2.590282 4.773604 5.423579 42 H 5.677803 2.970144 5.834087 4.872685 2.128586 43 H 2.451422 6.819072 11.090081 6.079150 6.630854 44 H 7.964988 5.998319 6.591668 4.683081 3.127525 45 H 4.424148 8.706194 12.639473 6.988189 8.073499 46 H 4.904782 7.434280 10.098649 3.923755 6.121179 47 H 6.774657 10.869788 14.500046 8.468468 9.801792 48 H 7.116450 9.900767 12.364544 6.202439 8.289120 6 7 8 9 10 6 N 0.000000 7 N 5.225424 0.000000 8 N 7.050253 2.253771 0.000000 9 N 7.614865 10.960868 13.052453 0.000000 10 C 3.212904 2.969900 4.411976 10.375042 0.000000 11 C 2.488290 4.469061 5.834437 10.046983 1.555569 12 C 3.591450 2.427744 3.601604 10.460618 1.547727 13 C 4.647700 3.294059 4.151076 11.797951 1.531821 14 C 2.992499 5.403140 6.896002 10.063044 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514790 4.082701 4.243469 12.911770 2.561604 17 C 5.450041 3.618983 4.525417 12.160084 2.551318 18 C 1.380655 6.098937 7.853602 6.862624 4.405109 19 C 6.840176 4.972822 4.702795 14.201570 3.854647 20 C 6.787302 4.587848 4.959873 13.510346 3.842455 21 C 6.101919 2.198886 1.322852 12.518989 3.526186 22 C 2.315797 6.493494 7.948834 7.761804 4.760202 23 C 7.360925 5.157952 5.022143 14.445950 4.320771 24 C 2.460633 6.875636 8.792419 5.387739 5.527062 25 C 6.532786 1.321996 1.355529 12.113444 4.072706 26 C 3.739848 8.073615 9.903235 4.831538 6.815551 27 C 2.842076 6.699821 8.797525 4.832293 5.589348 28 C 4.878058 8.966204 10.884479 3.509093 7.921498 29 C 4.226369 7.747309 9.885592 3.508811 6.890415 30 C 5.071045 8.819334 10.875505 2.595989 7.952709 31 C 6.474993 9.978961 12.060892 1.158047 9.282899 32 H 3.328711 4.933699 5.913552 10.941320 2.140811 33 H 3.035549 2.721110 4.204848 9.490028 2.159684 34 H 3.997279 3.302533 3.914455 11.068181 2.200610 35 H 2.751943 5.337229 7.093680 9.272368 2.809935 36 H 4.032512 5.492108 6.787160 11.025445 2.769146 37 H 3.215179 6.409170 7.848751 10.085275 3.494352 38 H 3.798425 2.055015 4.152598 9.742267 1.936750 39 H 5.212525 3.575990 4.907058 11.446036 2.725052 40 H 7.583227 5.776675 5.184922 15.052244 4.715167 41 H 7.523282 5.202278 5.604336 13.909079 4.717950 42 H 6.401564 3.226319 2.155171 13.074810 3.916618 43 H 3.358696 7.324095 8.676473 7.724948 5.770663 44 H 7.265908 2.101911 2.150991 12.362588 4.910845 45 H 4.092481 8.464482 10.136219 5.635982 7.100407 46 H 2.469782 5.934614 8.094222 5.651522 4.806253 47 H 5.842812 9.923105 11.779244 3.488884 8.902569 48 H 4.861663 7.895834 10.097001 3.487790 7.224931 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889451 3.861675 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840835 4.494066 17 C 3.548587 3.660853 1.395491 3.583349 4.888747 18 C 3.670974 4.425051 5.880441 4.269869 2.216359 19 C 4.441305 4.372698 2.449608 4.854238 5.829409 20 C 4.723095 4.816310 2.436798 4.643023 6.144929 21 C 4.797916 2.527943 3.431175 6.002957 5.393952 22 C 3.914108 4.506138 6.162236 4.777042 2.434727 23 C 5.056845 5.074202 2.788950 5.161956 6.512712 24 C 4.940059 5.572648 7.019695 5.312341 3.585327 25 C 5.598241 3.473855 4.010419 6.515957 6.180185 26 C 6.159283 6.718085 8.317134 6.569282 4.720256 27 C 5.225255 5.824644 7.024801 5.364712 4.127753 28 C 7.354404 7.857644 9.422496 7.643527 5.971436 29 C 6.588636 7.106371 8.299039 6.631741 5.513396 30 C 7.537524 8.025839 9.413641 7.669416 6.301427 31 C 8.921442 9.363810 10.722224 8.981421 7.721564 32 H 1.095001 2.806555 2.643467 2.158924 2.117173 33 H 2.859294 1.092727 3.455213 4.189733 2.642435 34 H 2.721662 1.089878 2.897595 4.203660 3.033417 35 H 2.160560 4.172267 3.510029 1.090488 2.737888 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697343 4.010160 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766343 3.750260 39 H 3.735100 3.917191 2.133568 3.577495 4.908419 40 H 5.159418 5.044436 3.426072 5.645913 6.479874 41 H 5.604073 5.735671 3.423559 5.339431 6.999092 42 H 4.942020 2.860816 3.752154 6.229898 5.528746 43 H 4.948869 5.363850 7.158921 5.825760 3.494292 44 H 6.457710 4.456950 4.797639 7.243135 7.037786 45 H 6.334152 6.888213 8.583661 6.863336 4.839136 46 H 4.580918 5.215562 6.173622 4.623157 3.728005 47 H 8.291586 8.765688 10.410320 8.612287 6.866422 48 H 7.060390 7.543496 8.550311 6.972371 6.151234 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634362 6.767529 0.000000 19 C 1.383897 2.789575 7.991705 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402161 4.185304 6.869985 4.129262 4.805090 22 C 6.652194 7.247106 1.368375 8.007810 8.521453 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910920 7.745816 1.475049 9.258177 9.116981 25 C 4.534318 4.153494 7.384577 5.130857 4.785862 26 C 9.125835 9.106626 2.508050 10.487312 10.473699 27 C 8.099310 7.516238 2.484395 9.395444 8.888560 28 C 10.321828 10.101036 3.778909 11.674714 11.479469 29 C 9.422805 8.687777 3.763815 10.700582 10.047395 30 C 10.454168 9.913480 4.266661 11.770939 11.286173 31 C 11.808167 11.139187 5.704586 13.109486 12.500506 32 H 2.765962 3.846644 4.315004 3.985914 4.811549 33 H 4.123121 4.471002 3.659846 5.449165 5.722603 34 H 2.942017 4.210123 4.680881 4.229875 5.209931 35 H 4.551451 3.774435 4.071500 5.567605 4.933475 36 H 3.381191 2.958790 5.335362 4.156258 3.803234 37 H 4.574386 4.589651 4.290037 5.532069 5.540542 38 H 3.962679 2.851452 4.917955 5.012591 4.165490 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656485 1.082680 3.413394 41 H 3.839217 2.167389 8.869630 3.400558 1.083203 42 H 3.335590 4.693709 7.095104 3.997596 5.204954 43 H 7.567749 8.282186 2.213693 8.914858 9.544959 44 H 5.408564 4.672788 8.125193 5.877516 5.188419 45 H 9.249267 9.498280 2.735437 10.614104 10.840239 46 H 7.330630 6.551149 2.673433 8.581838 7.912472 47 H 11.257850 11.134441 4.655182 12.619678 12.511563 48 H 9.761991 8.771660 4.633878 10.984082 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837810 0.000000 23 C 4.756569 8.826138 0.000000 24 C 7.934551 2.536668 9.768390 0.000000 25 C 2.091530 7.702338 5.217807 8.162956 0.000000 26 C 9.018420 3.022560 11.072189 1.401369 9.328425 27 C 8.100241 3.766760 9.714147 1.400860 7.980551 28 C 10.094738 4.404359 12.174970 2.421965 10.202582 29 C 9.281049 4.948088 10.948982 2.422033 8.981988 30 C 10.212483 5.203008 12.118536 2.791751 10.044342 31 C 11.474828 6.616756 13.395560 4.229692 11.163299 32 H 4.769754 4.230482 4.838644 5.697222 5.924842 33 H 3.245720 3.817289 6.102044 4.692537 3.888683 34 H 2.642745 4.444867 5.188090 5.972074 4.134696 35 H 6.321341 4.870026 5.694113 4.863492 6.510871 36 H 5.984526 5.798456 4.302511 6.375358 6.461749 37 H 6.875142 4.677799 5.930647 5.330819 7.535793 38 H 3.770866 5.622302 5.056985 5.623109 3.251000 39 H 4.680511 7.217186 3.372257 7.354254 4.238042 40 H 4.581424 8.524501 2.163060 9.986847 5.829521 41 H 5.641866 9.388828 2.141541 9.781194 5.300087 42 H 1.081185 6.861981 4.882269 8.273753 3.152447 43 H 7.557575 1.079923 9.796757 2.941682 8.488383 44 H 3.135873 8.551688 5.751259 8.775014 1.080506 45 H 9.163030 2.726939 11.317275 2.161998 9.694946 46 H 7.454849 4.031101 8.803339 2.146696 7.218778 47 H 10.969207 5.068159 13.169614 3.406309 11.139369 48 H 9.610202 5.890336 11.100749 3.406711 9.086134 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805502 6.152559 8.075683 7.531576 8.391765 33 H 5.792737 4.971621 6.892169 6.215941 7.073023 34 H 7.002957 6.439652 8.235334 7.760930 8.568212 35 H 6.183854 4.662509 7.124300 5.845860 6.978329 36 H 7.651071 6.349463 8.708732 7.585003 8.678834 37 H 6.461425 5.534679 7.555064 6.775417 7.690728 38 H 6.962039 5.267218 7.824828 6.357176 7.560725 39 H 8.745060 6.945558 9.631541 8.025167 9.310944 40 H 11.157770 10.230826 12.393538 11.562799 12.578038 41 H 11.162452 9.422364 12.094520 10.502158 11.793647 42 H 9.287860 8.600804 10.443795 9.836301 10.691851 43 H 2.916097 4.304239 4.246769 5.302412 5.276885 44 H 9.947200 8.448615 10.720543 9.341100 10.442370 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398651 3.329166 0.000000 34 H 9.946903 2.562139 1.782539 0.000000 35 H 8.226912 3.061649 4.269606 4.699686 0.000000 36 H 9.963406 2.502391 4.747983 4.521845 1.777480 37 H 9.003331 2.488095 4.909165 4.831488 1.774752 38 H 8.741200 4.038719 2.568016 3.507107 3.450681 39 H 10.467935 4.301056 4.513788 4.670730 3.444615 40 H 13.943078 4.520719 6.127512 4.696260 6.453736 41 H 12.943861 5.785750 6.577200 6.217359 5.484677 42 H 12.000894 4.678429 3.636452 2.534655 6.707186 43 H 6.618949 5.166568 4.632188 5.206708 5.932624 44 H 11.473216 6.864983 4.778307 5.186492 7.124822 45 H 4.587350 6.825788 5.997232 7.006987 6.639261 46 H 4.600700 5.592636 4.468028 5.939761 3.822154 47 H 2.674357 8.951045 7.786876 9.075412 8.139012 48 H 2.673183 8.068010 6.701591 8.300801 6.074259 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963811 4.801231 0.000000 39 H 3.095563 4.632683 2.389882 0.000000 40 H 4.975496 6.200923 5.988353 4.955792 0.000000 41 H 4.460485 6.230145 4.724755 2.501792 4.297665 42 H 6.205231 6.991486 4.582166 5.346239 4.212533 43 H 6.842707 5.654933 6.600631 8.272145 9.365414 44 H 7.148530 8.296895 3.768047 4.598905 6.604832 45 H 7.950790 6.661120 7.482115 9.248874 11.196747 46 H 5.533405 4.945399 4.345910 5.923667 9.468846 47 H 9.689000 8.460569 8.859100 10.691147 13.301385 48 H 7.840507 7.199170 6.449668 8.003788 11.902848 41 42 43 44 45 41 H 0.000000 42 H 6.127887 0.000000 43 H 10.431209 7.513230 0.000000 44 H 5.502925 4.168881 9.341044 0.000000 45 H 11.600608 9.310717 2.267076 10.393028 0.000000 46 H 8.400486 8.022753 4.774062 7.655224 4.295411 47 H 13.147653 11.271477 4.702739 11.667831 2.461254 48 H 10.446537 10.255956 6.322284 9.330744 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612094987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1374 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3074 375. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 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 0.000000773 -0.000003180 -0.000001991 2 9 0.000000507 -0.000002417 -0.000000151 3 9 -0.000000312 0.000001278 0.000000627 4 8 -0.000000318 0.000001431 0.000000674 5 7 0.000000028 -0.000001150 0.000003164 6 7 0.000000191 -0.000000168 -0.000001546 7 7 -0.000000300 0.000000216 0.000003995 8 7 -0.000000032 -0.000001236 0.000005325 9 7 -0.000000491 0.000002758 -0.000001104 10 6 -0.000000052 0.000000016 0.000000253 11 6 0.000000194 -0.000000444 -0.000001576 12 6 0.000000180 -0.000001398 0.000001491 13 6 -0.000000112 0.000000336 0.000000350 14 6 -0.000000043 0.000001024 -0.000002735 15 6 0.000000279 -0.000001103 -0.000001630 16 6 0.000000183 -0.000000874 0.000000132 17 6 -0.000000419 0.000001913 0.000000692 18 6 0.000000347 -0.000001140 -0.000001669 19 6 0.000000129 -0.000000604 0.000000258 20 6 -0.000000492 0.000002263 0.000000757 21 6 0.000000186 -0.000002021 0.000003876 22 6 0.000000686 -0.000002746 -0.000001989 23 6 -0.000000242 0.000000992 0.000000521 24 6 0.000000123 -0.000000322 -0.000001577 25 6 -0.000000382 0.000000119 0.000005219 26 6 0.000000361 -0.000001131 -0.000002007 27 6 -0.000000175 0.000001328 -0.000001062 28 6 0.000000197 -0.000000346 -0.000001910 29 6 -0.000000353 0.000002122 -0.000000920 30 6 -0.000000205 0.000001272 -0.000001323 31 6 -0.000000374 0.000002081 -0.000001198 32 1 0.000000402 -0.000001426 -0.000001917 33 1 0.000000198 -0.000001437 0.000001584 34 1 0.000000472 -0.000002579 0.000001029 35 1 -0.000000257 0.000002009 -0.000002406 36 1 -0.000000140 0.000001482 -0.000002698 37 1 0.000000113 0.000000657 -0.000004025 38 1 -0.000000429 0.000001531 0.000001875 39 1 -0.000000651 0.000002904 0.000000829 40 1 0.000000313 -0.000001599 0.000000070 41 1 -0.000000770 0.000003484 0.000000990 42 1 0.000000443 -0.000003137 0.000003439 43 1 0.000000878 -0.000003745 -0.000002063 44 1 -0.000000594 0.000001035 0.000006220 45 1 0.000000640 -0.000002398 -0.000002416 46 1 -0.000000352 0.000001964 -0.000000752 47 1 0.000000330 -0.000001000 -0.000002190 48 1 -0.000000656 0.000003384 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001710 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 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= 5.00D-12 DEPred=-2.33D-11 R=-2.15D-01 Trust test=-2.15D-01 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-6.66714661D-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: 0.88062 0.11938 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -0.00000 0.00000 0.00000 0.00000 2.63072 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 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.797589D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550574 2.613070 2 9 0 -3.555504 -0.924476 1.740382 3 9 0 -6.938741 -0.986773 -1.491316 4 8 0 -0.783485 0.306920 -1.221755 5 7 0 -2.203932 2.004669 0.784536 6 7 0 1.569241 -1.036892 0.238654 7 7 0 -1.994784 2.742630 -0.325250 8 7 0 -3.829900 3.466275 0.764782 9 7 0 8.696926 0.780205 -1.731227 10 6 0 -1.506683 -0.179448 -0.116635 11 6 0 -0.867549 -1.537793 0.291042 12 6 0 -1.387863 0.834098 1.047008 13 6 0 -2.976269 -0.397503 -0.489792 14 6 0 -0.783499 -2.491121 -0.903664 15 6 0 0.498763 -1.349442 0.899632 16 6 0 -3.934637 -0.764438 0.453139 17 6 0 -3.420285 -0.237487 -1.803047 18 6 0 2.669159 -0.932609 1.066611 19 6 0 -5.270056 -0.968562 0.152868 20 6 0 -4.752039 -0.433288 -2.158127 21 6 0 -3.306782 2.438573 1.412942 22 6 0 2.416283 -1.173663 2.389637 23 6 0 -5.651813 -0.795557 -1.168952 24 6 0 3.973950 -0.574157 0.479414 25 6 0 -2.993632 3.608026 -0.292582 26 6 0 5.158131 -0.666439 1.223077 27 6 0 4.034343 -0.131987 -0.848460 28 6 0 6.375400 -0.316958 0.660526 29 6 0 5.247162 0.218504 -1.422392 30 6 0 6.421050 0.127688 -0.666442 31 6 0 7.681717 0.489116 -1.256158 32 1 0 -1.519438 -1.969351 1.057740 33 1 0 -0.343553 1.144351 1.131932 34 1 0 -1.718972 0.407378 1.993639 35 1 0 -0.125217 -2.073279 -1.666052 36 1 0 -1.773573 -2.651028 -1.336565 37 1 0 -0.383528 -3.455342 -0.583038 38 1 0 -1.026599 1.241760 -1.341661 39 1 0 -2.695074 0.039458 -2.559116 40 1 0 -5.980300 -1.249123 0.920354 41 1 0 -5.093605 -0.310085 -3.178658 42 1 0 -3.674853 1.985516 2.323010 43 1 0 3.095589 -1.143325 3.228599 44 1 0 -3.115175 4.364798 -1.054170 45 1 0 5.135394 -1.024990 2.246342 46 1 0 3.117490 -0.064755 -1.421977 47 1 0 7.289601 -0.391571 1.238401 48 1 0 5.290830 0.562867 -2.449525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740841 4.679107 0.000000 4 O 4.531232 4.239656 6.295513 0.000000 5 N 4.975520 3.364562 6.045382 2.987512 0.000000 6 N 2.561245 5.341426 8.682227 3.077977 4.877080 7 N 5.885801 4.488914 6.301656 2.864201 1.349057 8 N 7.045066 4.506194 5.880860 4.817520 2.186425 9 N 9.345235 12.848348 15.737022 9.505879 11.254203 10 C 3.802586 2.863781 5.661164 1.407430 2.463459 11 C 2.834447 3.114779 6.351362 2.387172 3.818180 12 C 3.569812 2.876111 6.369529 2.406340 1.450895 13 C 4.990132 2.363660 4.129343 2.416668 2.826809 14 C 3.953225 4.138763 6.363600 2.816063 5.007971 15 C 1.744557 4.162276 7.820782 2.981271 4.309045 16 C 5.225258 1.351425 3.585384 3.725968 3.282243 17 C 6.219614 3.611942 3.610837 2.754450 3.633506 18 C 2.535012 6.261027 9.942719 4.323633 5.696858 19 C 6.536643 2.337056 2.342687 4.862691 4.317433 20 C 7.373750 4.107473 2.352159 4.144167 4.593011 21 C 5.820251 3.388093 5.775711 4.225233 1.341433 22 C 1.715280 6.012143 10.129818 5.047058 5.833055 23 C 7.480528 3.588225 1.340398 4.991880 4.852347 24 C 3.981054 7.642345 11.096885 5.128690 6.701468 25 C 7.009140 4.999222 6.173575 4.079879 2.086759 26 C 4.698481 8.732790 12.401809 6.498264 7.843922 27 C 4.972885 8.058282 11.025085 4.852159 6.793236 28 C 6.073749 10.007898 13.503534 7.428447 8.888772 29 C 6.290308 9.423188 12.245558 6.034631 7.973690 30 C 6.755954 10.316563 13.431547 7.228126 8.945318 31 C 8.189650 11.715487 14.696644 8.467232 10.207223 32 H 2.789398 2.388164 6.068936 3.304411 4.041783 33 H 3.266437 3.868706 7.410778 2.536666 2.078904 34 H 3.217486 2.282723 6.429196 3.350222 2.061178 35 H 4.400457 4.968944 6.901821 2.509195 5.191926 36 H 4.818612 3.952703 5.428872 3.121364 5.134179 37 H 3.891803 4.676002 7.063259 3.836996 5.915729 38 H 5.159603 4.537282 6.319983 0.973348 2.547324 39 H 6.418942 4.489454 4.494670 2.348243 3.909385 40 H 6.954110 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423578 42 H 5.677804 2.970144 5.834086 4.872684 2.128585 43 H 2.451422 6.819071 11.090081 6.079151 6.630855 44 H 7.964990 5.998319 6.591667 4.683080 3.127525 45 H 4.424148 8.706193 12.639473 6.988190 8.073501 46 H 4.904781 7.434278 10.098649 3.923753 6.121172 47 H 6.774657 10.869787 14.500046 8.468469 9.801792 48 H 7.116450 9.900764 12.364545 6.202437 8.289114 6 7 8 9 10 6 N 0.000000 7 N 5.225423 0.000000 8 N 7.050251 2.253771 0.000000 9 N 7.614865 10.960864 13.052448 0.000000 10 C 3.212903 2.969899 4.411976 10.375041 0.000000 11 C 2.488290 4.469060 5.834437 10.046983 1.555569 12 C 3.591448 2.427744 3.601604 10.460615 1.547727 13 C 4.647699 3.294059 4.151075 11.797951 1.531821 14 C 2.992500 5.403140 6.896001 10.063045 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514790 4.082701 4.243469 12.911768 2.561604 17 C 5.450042 3.618983 4.525416 12.160084 2.551318 18 C 1.380655 6.098937 7.853601 6.862624 4.405109 19 C 6.840176 4.972821 4.702794 14.201570 3.854647 20 C 6.787302 4.587848 4.959872 13.510346 3.842455 21 C 6.101917 2.198886 1.322852 12.518985 3.526186 22 C 2.315797 6.493495 7.948835 7.761804 4.760203 23 C 7.360925 5.157952 5.022142 14.445951 4.320771 24 C 2.460633 6.875634 8.792417 5.387739 5.527062 25 C 6.532785 1.321996 1.355529 12.113439 4.072705 26 C 3.739848 8.073616 9.903235 4.831538 6.815552 27 C 2.842076 6.699817 8.797520 4.832293 5.589346 28 C 4.878058 8.966204 10.884478 3.509093 7.921497 29 C 4.226370 7.747304 9.885586 3.508811 6.890413 30 C 5.071045 8.819330 10.875502 2.595989 7.952708 31 C 6.474993 9.978957 12.060887 1.158047 9.282898 32 H 3.328711 4.933699 5.913552 10.941320 2.140811 33 H 3.035547 2.721110 4.204848 9.490023 2.159684 34 H 3.997277 3.302533 3.914455 11.068177 2.200610 35 H 2.751943 5.337228 7.093679 9.272369 2.809936 36 H 4.032512 5.492107 6.787160 11.025446 2.769146 37 H 3.215180 6.409170 7.848751 10.085278 3.494352 38 H 3.798425 2.055015 4.152598 9.742265 1.936750 39 H 5.212526 3.575990 4.907057 11.446037 2.725052 40 H 7.583227 5.776675 5.184921 15.052243 4.715167 41 H 7.523282 5.202278 5.604335 13.909080 4.717950 42 H 6.401563 3.226319 2.155171 13.074805 3.916618 43 H 3.358696 7.324097 8.676475 7.724948 5.770664 44 H 7.265907 2.101911 2.150991 12.362583 4.910844 45 H 4.092481 8.464484 10.136221 5.635982 7.100408 46 H 2.469782 5.934608 8.094215 5.651522 4.806251 47 H 5.842812 9.923105 11.779244 3.488884 8.902569 48 H 4.861663 7.895827 10.096993 3.487789 7.224929 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059864 0.000000 15 C 1.507536 2.889451 3.861675 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840836 4.494066 17 C 3.548587 3.660853 1.395490 3.583349 4.888748 18 C 3.670974 4.425050 5.880441 4.269870 2.216359 19 C 4.441305 4.372698 2.449608 4.854239 5.829408 20 C 4.723095 4.816309 2.436798 4.643023 6.144929 21 C 4.797916 2.527943 3.431174 6.002957 5.393952 22 C 3.914108 4.506139 6.162236 4.777042 2.434727 23 C 5.056846 5.074202 2.788950 5.161957 6.512712 24 C 4.940059 5.572646 7.019695 5.312341 3.585327 25 C 5.598241 3.473855 4.010419 6.515957 6.180185 26 C 6.159283 6.718084 8.317134 6.569281 4.720256 27 C 5.225255 5.824640 7.024801 5.364714 4.127753 28 C 7.354404 7.857643 9.422496 7.643527 5.971436 29 C 6.588636 7.106367 8.299038 6.631743 5.513396 30 C 7.537524 8.025836 9.413641 7.669417 6.301427 31 C 8.921442 9.363807 10.722224 8.981422 7.721564 32 H 1.095001 2.806556 2.643467 2.158924 2.117173 33 H 2.859294 1.092727 3.455213 4.189732 2.642435 34 H 2.721662 1.089878 2.897595 4.203661 3.033416 35 H 2.160560 4.172267 3.510030 1.090488 2.737888 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766342 3.750260 39 H 3.735100 3.917191 2.133568 3.577495 4.908419 40 H 5.159418 5.044436 3.426072 5.645914 6.479874 41 H 5.604073 5.735671 3.423559 5.339431 6.999092 42 H 4.942020 2.860816 3.752153 6.229898 5.528745 43 H 4.948869 5.363850 7.158921 5.825759 3.494292 44 H 6.457709 4.456950 4.797638 7.243134 7.037786 45 H 6.334152 6.888214 8.583662 6.863335 4.839136 46 H 4.580918 5.215557 6.173621 4.623161 3.728005 47 H 8.291586 8.765687 10.410320 8.612287 6.866422 48 H 7.060390 7.543491 8.550310 6.972374 6.151234 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634362 6.767529 0.000000 19 C 1.383897 2.789575 7.991705 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402161 4.185303 6.869984 4.129261 4.805089 22 C 6.652194 7.247106 1.368375 8.007809 8.521453 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910920 7.745817 1.475049 9.258176 9.116981 25 C 4.534317 4.153493 7.384577 5.130857 4.785861 26 C 9.125834 9.106627 2.508050 10.487312 10.473699 27 C 8.099309 7.516238 2.484395 9.395443 8.888561 28 C 10.321827 10.101036 3.778909 11.674714 11.479470 29 C 9.422804 8.687777 3.763815 10.700582 10.047396 30 C 10.454167 9.913480 4.266660 11.770938 11.286174 31 C 11.808166 11.139187 5.704586 13.109485 12.500507 32 H 2.765962 3.846644 4.315004 3.985913 4.811549 33 H 4.123121 4.471002 3.659845 5.449165 5.722603 34 H 2.942017 4.210123 4.680880 4.229875 5.209930 35 H 4.551452 3.774436 4.071500 5.567606 4.933476 36 H 3.381192 2.958791 5.335362 4.156260 3.803235 37 H 4.574386 4.589652 4.290037 5.532069 5.540542 38 H 3.962679 2.851452 4.917955 5.012591 4.165490 39 H 3.355063 1.083638 6.547198 3.873177 2.148345 40 H 2.153589 3.872209 8.656484 1.082680 3.413394 41 H 3.839217 2.167389 8.869631 3.400558 1.083203 42 H 3.335589 4.693708 7.095102 3.997595 5.204953 43 H 7.567749 8.282187 2.213693 8.914857 9.544959 44 H 5.408564 4.672787 8.125193 5.877515 5.188417 45 H 9.249267 9.498281 2.735437 10.614104 10.840239 46 H 7.330629 6.551149 2.673433 8.581837 7.912472 47 H 11.257850 11.134442 4.655182 12.619678 12.511564 48 H 9.761990 8.771660 4.633878 10.984081 10.096359 21 22 23 24 25 21 C 0.000000 22 C 6.837810 0.000000 23 C 4.756568 8.826137 0.000000 24 C 7.934549 2.536668 9.768390 0.000000 25 C 2.091530 7.702339 5.217805 8.162954 0.000000 26 C 9.018420 3.022560 11.072189 1.401369 9.328425 27 C 8.100236 3.766759 9.714147 1.400860 7.980547 28 C 10.094737 4.404359 12.174970 2.421965 10.202581 29 C 9.281044 4.948087 10.948982 2.422033 8.981983 30 C 10.212479 5.203008 12.118536 2.791751 10.044339 31 C 11.474824 6.616755 13.395560 4.229692 11.163295 32 H 4.769754 4.230482 4.838644 5.697222 5.924842 33 H 3.245720 3.817290 6.102044 4.692535 3.888683 34 H 2.642745 4.444866 5.188090 5.972072 4.134696 35 H 6.321341 4.870026 5.694115 4.863493 6.510871 36 H 5.984526 5.798456 4.302512 6.375359 6.461749 37 H 6.875142 4.677799 5.930648 5.330820 7.535793 38 H 3.770866 5.622303 5.056985 5.623109 3.251000 39 H 4.680511 7.217187 3.372257 7.354255 4.238041 40 H 4.581424 8.524500 2.163060 9.986847 5.829520 41 H 5.641865 9.388828 2.141541 9.781195 5.300086 42 H 1.081185 6.861981 4.882268 8.273751 3.152447 43 H 7.557576 1.079923 9.796757 2.941682 8.488384 44 H 3.135873 8.551689 5.751258 8.775013 1.080506 45 H 9.163032 2.726940 11.317275 2.161998 9.694949 46 H 7.454843 4.031101 8.803339 2.146696 7.218771 47 H 10.969207 5.068159 13.169614 3.406309 11.139369 48 H 9.610195 5.890335 11.100749 3.406711 9.086127 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805502 6.152559 8.075683 7.531576 8.391765 33 H 5.792737 4.971616 6.892168 6.215936 7.073020 34 H 7.002956 6.439648 8.235333 7.760925 8.568209 35 H 6.183853 4.662511 7.124300 5.845862 6.978330 36 H 7.651071 6.349465 8.708732 7.585005 8.678835 37 H 6.461425 5.534683 7.555065 6.775421 7.690730 38 H 6.962039 5.267216 7.824828 6.357173 7.560724 39 H 8.745062 6.945559 9.631542 8.025167 9.310945 40 H 11.157770 10.230825 12.393537 11.562798 12.578037 41 H 11.162453 9.422365 12.094521 10.502159 11.793648 42 H 9.287859 8.600799 10.443793 9.836296 10.691847 43 H 2.916097 4.304239 4.246769 5.302411 5.276885 44 H 9.947201 8.448610 10.720543 9.341094 10.442367 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398647 3.329167 0.000000 34 H 9.946900 2.562140 1.782539 0.000000 35 H 8.226914 3.061649 4.269605 4.699686 0.000000 36 H 9.963407 2.502392 4.747983 4.521845 1.777480 37 H 9.003334 2.488094 4.909165 4.831488 1.774752 38 H 8.741198 4.038719 2.568016 3.507107 3.450681 39 H 10.467936 4.301056 4.513787 4.670730 3.444616 40 H 13.943077 4.520718 6.127512 4.696260 6.453737 41 H 12.943863 5.785750 6.577200 6.217359 5.484679 42 H 12.000889 4.678429 3.636452 2.534655 6.707186 43 H 6.618949 5.166568 4.632189 5.206708 5.932624 44 H 11.473212 6.864983 4.778307 5.186492 7.124822 45 H 4.587350 6.825788 5.997233 7.006987 6.639260 46 H 4.600700 5.592637 4.468021 5.939757 3.822158 47 H 2.674357 8.951044 7.786875 9.075411 8.139012 48 H 2.673183 8.068010 6.701585 8.300796 6.074262 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963810 4.801231 0.000000 39 H 3.095563 4.632683 2.389882 0.000000 40 H 4.975497 6.200924 5.988353 4.955792 0.000000 41 H 4.460485 6.230145 4.724756 2.501792 4.297665 42 H 6.205231 6.991486 4.582165 5.346239 4.212532 43 H 6.842707 5.654932 6.600632 8.272146 9.365413 44 H 7.148529 8.296895 3.768046 4.598904 6.604832 45 H 7.950789 6.661118 7.482117 9.248875 11.196747 46 H 5.533408 4.945404 4.345906 5.923668 9.468846 47 H 9.689000 8.460569 8.859100 10.691148 13.301384 48 H 7.840510 7.199175 6.449664 8.003788 11.902848 41 42 43 44 45 41 H 0.000000 42 H 6.127886 0.000000 43 H 10.431210 7.513230 0.000000 44 H 5.502923 4.168881 9.341046 0.000000 45 H 11.600609 9.310718 2.267077 10.393031 0.000000 46 H 8.400487 8.022747 4.774061 7.655217 4.295411 47 H 13.147655 11.271476 4.702740 11.667831 2.461254 48 H 10.446538 10.255949 6.322284 9.330736 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612715036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3684. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1293 791. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3684. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3360 2949. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 1 cycles NFock= 1 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 0.000000776 -0.000003044 -0.000001955 2 9 0.000000467 -0.000002453 -0.000000145 3 9 -0.000000304 0.000001238 0.000000574 4 8 -0.000000300 0.000001484 0.000000702 5 7 -0.000000008 -0.000001075 0.000003049 6 7 0.000000137 -0.000000272 -0.000001593 7 7 -0.000000297 0.000000252 0.000004168 8 7 -0.000000216 -0.000001229 0.000005357 9 7 -0.000000513 0.000002621 -0.000001118 10 6 -0.000000109 0.000000002 0.000000253 11 6 0.000000179 -0.000000451 -0.000001583 12 6 0.000000148 -0.000001369 0.000001494 13 6 -0.000000138 0.000000337 0.000000357 14 6 -0.000000038 0.000001033 -0.000002748 15 6 0.000000315 -0.000001129 -0.000001661 16 6 0.000000256 -0.000000825 0.000000070 17 6 -0.000000370 0.000001962 0.000000778 18 6 0.000000368 -0.000001108 -0.000001649 19 6 0.000000135 -0.000000659 0.000000264 20 6 -0.000000475 0.000002286 0.000000720 21 6 0.000000285 -0.000002222 0.000003851 22 6 0.000000657 -0.000002747 -0.000001949 23 6 -0.000000267 0.000000977 0.000000572 24 6 0.000000167 -0.000000285 -0.000001574 25 6 -0.000000200 0.000000148 0.000005165 26 6 0.000000309 -0.000000974 -0.000001958 27 6 -0.000000187 0.000001209 -0.000001083 28 6 0.000000151 -0.000000282 -0.000001751 29 6 -0.000000437 0.000001969 -0.000001033 30 6 -0.000000244 0.000001242 -0.000001309 31 6 -0.000000190 0.000002216 -0.000001269 32 1 0.000000418 -0.000001432 -0.000001920 33 1 0.000000183 -0.000001445 0.000001598 34 1 0.000000485 -0.000002594 0.000001008 35 1 -0.000000269 0.000002013 -0.000002400 36 1 -0.000000129 0.000001474 -0.000002693 37 1 0.000000125 0.000000656 -0.000004033 38 1 -0.000000428 0.000001513 0.000001881 39 1 -0.000000661 0.000002929 0.000000825 40 1 0.000000308 -0.000001621 0.000000055 41 1 -0.000000775 0.000003491 0.000000980 42 1 0.000000405 -0.000003142 0.000003433 43 1 0.000000877 -0.000003736 -0.000002065 44 1 -0.000000606 0.000001079 0.000006231 45 1 0.000000630 -0.000002293 -0.000002398 46 1 -0.000000335 0.000001889 -0.000000773 47 1 0.000000343 -0.000000921 -0.000002164 48 1 -0.000000631 0.000003290 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000849 RMS 0.000000179 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 Trust test= 0.00D+00 RLast= 6.74D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-8.19234023D-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: 0.07816 0.92184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 0.00000 3.29674 R2 3.24141 0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 0.00000 -0.00000 0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 0.00000 2.63709 R26 2.06072 0.00000 -0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 -0.00000 0.00000 -0.00000 2.06424 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 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 -0.00000 0.00000 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2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56114 -0.00000 -0.00000 0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 -0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 -0.00000 0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 -0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 -0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 -0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 -0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 -0.00000 0.00000 -0.00000 1.94881 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 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 -0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 -0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 -0.00000 0.00000 0.00000 2.12738 A43 2.06345 -0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 -0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 -0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 0.00000 -0.00000 0.00000 2.06687 A52 2.12465 0.00000 -0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 -0.00000 0.00000 0.00000 2.09167 A54 1.92503 0.00000 -0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 -0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10964 -0.00000 -0.00000 -0.00000 -0.00000 2.10964 A59 2.25226 0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 -0.00000 0.00000 -0.00000 2.08191 A62 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 0.00000 -0.00000 0.00000 0.00000 2.11791 A64 2.08539 -0.00000 -0.00000 0.00000 0.00000 2.08539 A65 2.07988 0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 -0.00000 0.00000 0.00000 2.12475 A68 2.15754 -0.00000 -0.00000 0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A70 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 -0.00000 -0.00000 -0.00000 -0.00000 2.07696 A72 2.10572 0.00000 -0.00000 0.00000 0.00000 2.10572 A73 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0.00000 -0.00406 D25 3.13231 -0.00000 -0.00000 -0.00000 -0.00000 3.13231 D26 0.01601 -0.00000 -0.00000 0.00000 0.00000 0.01601 D27 -3.13318 -0.00000 -0.00000 -0.00000 -0.00000 -3.13318 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 -0.92888 -0.00000 -0.00000 -0.00000 -0.00000 -0.92888 D31 1.22447 -0.00000 -0.00000 -0.00000 -0.00000 1.22447 D32 -3.00920 -0.00000 -0.00000 -0.00000 -0.00000 -3.00921 D33 -2.99496 -0.00000 -0.00000 -0.00000 -0.00000 -2.99496 D34 -0.84161 -0.00000 -0.00000 -0.00000 -0.00000 -0.84161 D35 1.20790 -0.00000 -0.00000 -0.00000 -0.00000 1.20790 D36 1.16507 -0.00000 -0.00000 -0.00000 -0.00000 1.16506 D37 -2.96477 -0.00000 -0.00000 -0.00000 -0.00000 -2.96477 D38 -0.91526 -0.00000 -0.00000 -0.00000 -0.00000 -0.91526 D39 1.29053 0.00000 0.00000 0.00000 0.00000 1.29053 D40 -0.78989 -0.00000 0.00000 0.00000 0.00000 -0.78989 D41 -2.90117 0.00000 0.00000 0.00000 0.00000 -2.90117 D42 -2.94490 0.00000 -0.00000 0.00000 0.00000 -2.94490 D43 1.25786 -0.00000 0.00000 0.00000 0.00000 1.25786 D44 -0.85342 0.00000 0.00000 0.00000 0.00000 -0.85342 D45 -0.83210 0.00000 0.00000 0.00000 0.00000 -0.83210 D46 -2.91253 -0.00000 0.00000 0.00000 0.00000 -2.91253 D47 1.25938 0.00000 0.00000 0.00000 0.00000 1.25938 D48 -3.04268 -0.00000 0.00000 0.00000 0.00000 -3.04268 D49 0.10015 -0.00000 0.00000 0.00000 0.00000 0.10015 D50 1.18218 -0.00000 0.00000 0.00000 0.00000 1.18218 D51 -1.95817 -0.00000 0.00000 0.00000 0.00000 -1.95817 D52 -0.93663 0.00000 0.00000 0.00000 0.00000 -0.93663 D53 2.20620 0.00000 0.00000 0.00000 0.00000 2.20620 D54 1.10610 -0.00000 -0.00000 -0.00000 -0.00000 1.10610 D55 -0.99505 -0.00000 -0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08737 -0.00000 -0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 0.00000 -0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 0.00000 -0.00000 -0.00000 -0.00000 3.11899 D59 1.02667 0.00000 -0.00000 -0.00000 -0.00000 1.02667 D60 -3.12888 -0.00000 -0.00000 -0.00000 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0.00000 -0.00401 D79 0.00300 -0.00000 -0.00000 0.00000 0.00000 0.00300 D80 -3.13697 -0.00000 -0.00000 0.00000 -0.00000 -3.13697 D81 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D82 -3.13967 -0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D84 -0.00701 0.00000 -0.00000 0.00000 -0.00000 -0.00701 D85 0.00516 0.00000 -0.00000 0.00000 -0.00000 0.00516 D86 -3.12663 -0.00000 -0.00000 -0.00000 -0.00000 -3.12664 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00710 0.00000 0.00000 0.00000 0.00000 0.00710 D89 -2.95707 -0.00000 -0.00000 0.00000 -0.00000 -2.95707 D90 0.18459 -0.00000 -0.00000 0.00000 -0.00000 0.18459 D91 0.19268 -0.00000 -0.00000 0.00000 -0.00000 0.19268 D92 -2.94885 -0.00000 -0.00000 0.00000 -0.00000 -2.94885 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 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 -0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 -0.00000 -0.00000 0.02108 D103 0.00805 -0.00000 -0.00000 -0.00000 -0.00000 0.00805 D104 -3.12058 -0.00000 -0.00000 0.00000 -0.00000 -3.12058 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 -0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 -0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.205955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550570 2.613071 2 9 0 -3.555506 -0.924477 1.740380 3 9 0 -6.938739 -0.986777 -1.491322 4 8 0 -0.783484 0.306924 -1.221752 5 7 0 -2.203935 2.004670 0.784540 6 7 0 1.569241 -1.036891 0.238655 7 7 0 -1.994787 2.742632 -0.325246 8 7 0 -3.829904 3.466275 0.764787 9 7 0 8.696927 0.780196 -1.731231 10 6 0 -1.506684 -0.179446 -0.116633 11 6 0 -0.867548 -1.537791 0.291043 12 6 0 -1.387865 0.834099 1.047010 13 6 0 -2.976269 -0.397503 -0.489792 14 6 0 -0.783498 -2.491118 -0.903663 15 6 0 0.498764 -1.349440 0.899633 16 6 0 -3.934638 -0.764439 0.453137 17 6 0 -3.420283 -0.237487 -1.803048 18 6 0 2.669159 -0.932607 1.066612 19 6 0 -5.270056 -0.968564 0.152865 20 6 0 -4.752036 -0.433288 -2.158130 21 6 0 -3.306785 2.438572 1.412945 22 6 0 2.416284 -1.173659 2.389638 23 6 0 -5.651811 -0.795559 -1.168956 24 6 0 3.973951 -0.574156 0.479414 25 6 0 -2.993635 3.608027 -0.292578 26 6 0 5.158132 -0.666437 1.223077 27 6 0 4.034344 -0.131991 -0.848461 28 6 0 6.375400 -0.316957 0.660525 29 6 0 5.247164 0.218498 -1.422394 30 6 0 6.421051 0.127684 -0.666445 31 6 0 7.681719 0.489110 -1.256161 32 1 0 -1.519438 -1.969350 1.057741 33 1 0 -0.343556 1.144353 1.131936 34 1 0 -1.718974 0.407377 1.993641 35 1 0 -0.125217 -2.073276 -1.666052 36 1 0 -1.773573 -2.651026 -1.336564 37 1 0 -0.383526 -3.455340 -0.583038 38 1 0 -1.026600 1.241763 -1.341658 39 1 0 -2.695071 0.039460 -2.559116 40 1 0 -5.980301 -1.249127 0.920349 41 1 0 -5.093601 -0.310085 -3.178661 42 1 0 -3.674856 1.985514 2.323013 43 1 0 3.095590 -1.143321 3.228600 44 1 0 -3.115179 4.364800 -1.054164 45 1 0 5.135394 -1.024984 2.246343 46 1 0 3.117491 -0.064760 -1.421980 47 1 0 7.289601 -0.391569 1.238400 48 1 0 5.290832 0.562858 -2.449529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531230 4.239656 6.295513 0.000000 5 N 4.975518 3.364562 6.045384 2.987512 0.000000 6 N 2.561245 5.341428 8.682226 3.077977 4.877083 7 N 5.885799 4.488913 6.301657 2.864202 1.349057 8 N 7.045064 4.506193 5.880863 4.817521 2.186425 9 N 9.345235 12.848351 15.737020 9.505880 11.254210 10 C 3.802585 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114779 6.351362 2.387172 3.818180 12 C 3.569810 2.876111 6.369530 2.406340 1.450895 13 C 4.990132 2.363660 4.129343 2.416668 2.826809 14 C 3.953225 4.138763 6.363597 2.816064 5.007971 15 C 1.744557 4.162277 7.820782 2.981270 4.309046 16 C 5.225259 1.351425 3.585384 3.725968 3.282243 17 C 6.219614 3.611942 3.610837 2.754450 3.633507 18 C 2.535012 6.261029 9.942719 4.323632 5.696860 19 C 6.536645 2.337056 2.342687 4.862691 4.317433 20 C 7.373750 4.107473 2.352159 4.144167 4.593012 21 C 5.820249 3.388093 5.775713 4.225234 1.341433 22 C 1.715280 6.012146 10.129818 5.047056 5.833055 23 C 7.480529 3.588225 1.340398 4.991880 4.852348 24 C 3.981054 7.642348 11.096884 5.128689 6.701471 25 C 7.009138 4.999221 6.173577 4.079879 2.086759 26 C 4.698481 8.732793 12.401809 6.498263 7.843925 27 C 4.972885 8.058285 11.025084 4.852160 6.793242 28 C 6.073749 10.007900 13.503533 7.428447 8.888775 29 C 6.290308 9.423191 12.245556 6.034632 7.973697 30 C 6.755954 10.316566 13.431546 7.228127 8.945323 31 C 8.189650 11.715490 14.696643 8.467233 10.207229 32 H 2.789399 2.388165 6.068937 3.304411 4.041782 33 H 3.266435 3.868706 7.410778 2.536666 2.078904 34 H 3.217485 2.282723 6.429197 3.350222 2.061178 35 H 4.400458 4.968943 6.901817 2.509196 5.191927 36 H 4.818613 3.952701 5.428869 3.121366 5.134179 37 H 3.891804 4.676002 7.063257 3.836997 5.915730 38 H 5.159601 4.537282 6.319982 0.973348 2.547325 39 H 6.418941 4.489454 4.494670 2.348243 3.909386 40 H 6.954112 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423580 42 H 5.677803 2.970144 5.834089 4.872685 2.128585 43 H 2.451422 6.819073 11.090082 6.079149 6.630855 44 H 7.964988 5.998318 6.591668 4.683081 3.127525 45 H 4.424148 8.706196 12.639473 6.988189 8.073501 46 H 4.904782 7.434280 10.098648 3.923754 6.121180 47 H 6.774657 10.869790 14.500045 8.468468 9.801795 48 H 7.116450 9.900767 12.364543 6.202439 8.289122 6 7 8 9 10 6 N 0.000000 7 N 5.225425 0.000000 8 N 7.050254 2.253771 0.000000 9 N 7.614865 10.960872 13.052457 0.000000 10 C 3.212904 2.969899 4.411976 10.375043 0.000000 11 C 2.488290 4.469061 5.834437 10.046982 1.555569 12 C 3.591451 2.427744 3.601604 10.460620 1.547727 13 C 4.647700 3.294059 4.151076 11.797951 1.531821 14 C 2.992499 5.403140 6.896002 10.063043 2.546810 15 C 1.296341 4.946026 6.476623 8.869424 2.534463 16 C 5.514791 4.082701 4.243469 12.911770 2.561604 17 C 5.450041 3.618983 4.525418 12.160083 2.551318 18 C 1.380655 6.098938 7.853603 6.862624 4.405109 19 C 6.840176 4.972821 4.702795 14.201570 3.854647 20 C 6.787301 4.587849 4.959875 13.510345 3.842455 21 C 6.101920 2.198886 1.322852 12.518992 3.526186 22 C 2.315797 6.493495 7.948835 7.761804 4.760202 23 C 7.360924 5.157952 5.022145 14.445950 4.320771 24 C 2.460633 6.875637 8.792421 5.387739 5.527062 25 C 6.532787 1.321996 1.355529 12.113447 4.072706 26 C 3.739848 8.073618 9.903238 4.831538 6.815552 27 C 2.842076 6.699823 8.797527 4.832293 5.589348 28 C 4.878058 8.966207 10.884482 3.509093 7.921498 29 C 4.226369 7.747311 9.885594 3.508811 6.890415 30 C 5.071045 8.819336 10.875508 2.595989 7.952710 31 C 6.474993 9.978964 12.060895 1.158047 9.282900 32 H 3.328711 4.933698 5.913551 10.941320 2.140811 33 H 3.035550 2.721110 4.204848 9.490030 2.159684 34 H 3.997280 3.302533 3.914455 11.068183 2.200610 35 H 2.751943 5.337229 7.093680 9.272367 2.809935 36 H 4.032512 5.492108 6.787160 11.025444 2.769146 37 H 3.215178 6.409171 7.848751 10.085274 3.494352 38 H 3.798426 2.055015 4.152599 9.742268 1.936750 39 H 5.212524 3.575991 4.907060 11.446035 2.725052 40 H 7.583227 5.776674 5.184922 15.052244 4.715167 41 H 7.523281 5.202279 5.604338 13.909077 4.717950 42 H 6.401565 3.226319 2.155171 13.074812 3.916618 43 H 3.358696 7.324096 8.676474 7.724948 5.770664 44 H 7.265909 2.101911 2.150991 12.362592 4.910844 45 H 4.092481 8.464484 10.136221 5.635982 7.100408 46 H 2.469782 5.934616 8.094223 5.651522 4.806254 47 H 5.842812 9.923108 11.779247 3.488884 8.902569 48 H 4.861663 7.895836 10.097003 3.487789 7.224931 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889451 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840834 4.494067 17 C 3.548586 3.660853 1.395490 3.583348 4.888747 18 C 3.670974 4.425052 5.880441 4.269869 2.216359 19 C 4.441304 4.372699 2.449608 4.854237 5.829409 20 C 4.723095 4.816310 2.436798 4.643021 6.144929 21 C 4.797916 2.527943 3.431176 6.002957 5.393952 22 C 3.914108 4.506139 6.162236 4.777042 2.434727 23 C 5.056845 5.074202 2.788950 5.161955 6.512712 24 C 4.940059 5.572649 7.019695 5.312340 3.585327 25 C 5.598241 3.473855 4.010419 6.515957 6.180185 26 C 6.159283 6.718086 8.317134 6.569281 4.720256 27 C 5.225255 5.824646 7.024801 5.364712 4.127753 28 C 7.354404 7.857646 9.422496 7.643526 5.971436 29 C 6.588636 7.106373 8.299039 6.631741 5.513396 30 C 7.537524 8.025841 9.413641 7.669415 6.301427 31 C 8.921442 9.363812 10.722225 8.981420 7.721564 32 H 1.095001 2.806555 2.643467 2.158924 2.117173 33 H 2.859294 1.092727 3.455213 4.189733 2.642436 34 H 2.721662 1.089878 2.897596 4.203660 3.033417 35 H 2.160560 4.172267 3.510028 1.090488 2.737888 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697343 4.010159 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766343 3.750260 39 H 3.735100 3.917191 2.133568 3.577494 4.908418 40 H 5.159418 5.044436 3.426072 5.645912 6.479874 41 H 5.604073 5.735672 3.423559 5.339429 6.999091 42 H 4.942020 2.860816 3.752155 6.229898 5.528746 43 H 4.948869 5.363850 7.158921 5.825760 3.494292 44 H 6.457710 4.456950 4.797639 7.243135 7.037787 45 H 6.334152 6.888215 8.583662 6.863335 4.839136 46 H 4.580918 5.215563 6.173622 4.623158 3.728005 47 H 8.291586 8.765690 10.410321 8.612286 6.866422 48 H 7.060390 7.543497 8.550311 6.972371 6.151234 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634363 6.767529 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402162 4.185305 6.869986 4.129262 4.805092 22 C 6.652195 7.247106 1.368375 8.007811 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910921 7.745816 1.475049 9.258177 9.116980 25 C 4.534317 4.153495 7.384578 5.130857 4.785863 26 C 9.125836 9.106625 2.508050 10.487313 10.473698 27 C 8.099310 7.516237 2.484395 9.395444 8.888559 28 C 10.321828 10.101035 3.778909 11.674715 11.479468 29 C 9.422805 8.687776 3.763815 10.700582 10.047394 30 C 10.454168 9.913479 4.266661 11.770939 11.286173 31 C 11.808168 11.139186 5.704586 13.109486 12.500505 32 H 2.765963 3.846644 4.315004 3.985914 4.811549 33 H 4.123121 4.471002 3.659847 5.449165 5.722603 34 H 2.942018 4.210124 4.680882 4.229876 5.209931 35 H 4.551450 3.774433 4.071500 5.567603 4.933473 36 H 3.381190 2.958790 5.335362 4.156257 3.803233 37 H 4.574385 4.589651 4.290036 5.532068 5.540541 38 H 3.962679 2.851452 4.917955 5.012591 4.165489 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656485 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335591 4.693710 7.095105 3.997598 5.204956 43 H 7.567750 8.282186 2.213693 8.914859 9.544959 44 H 5.408563 4.672789 8.125195 5.877515 5.188419 45 H 9.249268 9.498280 2.735437 10.614105 10.840238 46 H 7.330630 6.551148 2.673433 8.581838 7.912471 47 H 11.257851 11.134440 4.655182 12.619679 12.511562 48 H 9.761991 8.771659 4.633878 10.984082 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837811 0.000000 23 C 4.756571 8.826138 0.000000 24 C 7.934552 2.536668 9.768390 0.000000 25 C 2.091530 7.702339 5.217807 8.162958 0.000000 26 C 9.018423 3.022560 11.072189 1.401369 9.328427 27 C 8.100242 3.766760 9.714147 1.400860 7.980553 28 C 10.094741 4.404359 12.174970 2.421965 10.202585 29 C 9.281051 4.948088 10.948982 2.422033 8.981991 30 C 10.212485 5.203008 12.118535 2.791751 10.044345 31 C 11.474831 6.616756 13.395559 4.229692 11.163302 32 H 4.769754 4.230482 4.838644 5.697222 5.924842 33 H 3.245720 3.817290 6.102044 4.692538 3.888683 34 H 2.642745 4.444867 5.188091 5.972075 4.134696 35 H 6.321342 4.870026 5.694111 4.863492 6.510872 36 H 5.984526 5.798456 4.302509 6.375358 6.461750 37 H 6.875142 4.677799 5.930646 5.330818 7.535793 38 H 3.770867 5.622302 5.056984 5.623110 3.251001 39 H 4.680513 7.217186 3.372257 7.354253 4.238043 40 H 4.581425 8.524502 2.163060 9.986848 5.829520 41 H 5.641868 9.388827 2.141541 9.781193 5.300088 42 H 1.081185 6.861982 4.882271 8.273755 3.152447 43 H 7.557576 1.079923 9.796758 2.941682 8.488384 44 H 3.135873 8.551689 5.751259 8.775016 1.080506 45 H 9.163032 2.726940 11.317275 2.161998 9.694949 46 H 7.454850 4.031101 8.803338 2.146696 7.218780 47 H 10.969210 5.068159 13.169614 3.406309 11.139372 48 H 9.610204 5.890335 11.100748 3.406711 9.086137 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805502 6.152559 8.075682 7.531576 8.391765 33 H 5.792739 4.971622 6.892171 6.215943 7.073025 34 H 7.002959 6.439653 8.235336 7.760931 8.568214 35 H 6.183853 4.662509 7.124300 5.845859 6.978328 36 H 7.651071 6.349463 8.708731 7.585003 8.678833 37 H 6.461424 5.534679 7.555063 6.775416 7.690727 38 H 6.962040 5.267219 7.824829 6.357177 7.560726 39 H 8.745060 6.945557 9.631540 8.025165 9.310943 40 H 11.157771 10.230826 12.393539 11.562799 12.578038 41 H 11.162451 9.422363 12.094519 10.502156 11.793646 42 H 9.287862 8.600805 10.443797 9.836303 10.691853 43 H 2.916097 4.304239 4.246769 5.302412 5.276885 44 H 9.947203 8.448617 10.720546 9.341102 10.442373 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398653 3.329166 0.000000 34 H 9.946905 2.562139 1.782539 0.000000 35 H 8.226912 3.061649 4.269606 4.699686 0.000000 36 H 9.963406 2.502391 4.747983 4.521844 1.777480 37 H 9.003330 2.488095 4.909165 4.831488 1.774752 38 H 8.741201 4.038719 2.568016 3.507108 3.450681 39 H 10.467934 4.301056 4.513788 4.670731 3.444613 40 H 13.943079 4.520719 6.127513 4.696261 6.453735 41 H 12.943860 5.785750 6.577201 6.217360 5.484675 42 H 12.000896 4.678428 3.636452 2.534655 6.707186 43 H 6.618949 5.166568 4.632189 5.206709 5.932624 44 H 11.473220 6.864983 4.778307 5.186492 7.124822 45 H 4.587350 6.825788 5.997234 7.006988 6.639261 46 H 4.600700 5.592637 4.468029 5.939762 3.822155 47 H 2.674357 8.951044 7.786878 9.075414 8.139012 48 H 2.673183 8.068010 6.701593 8.300802 6.074259 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801231 0.000000 39 H 3.095563 4.632683 2.389881 0.000000 40 H 4.975494 6.200922 5.988353 4.955792 0.000000 41 H 4.460484 6.230143 4.724755 2.501792 4.297665 42 H 6.205231 6.991486 4.582166 5.346241 4.212534 43 H 6.842707 5.654932 6.600631 8.272145 9.365415 44 H 7.148530 8.296895 3.768047 4.598906 6.604832 45 H 7.950790 6.661119 7.482116 9.248874 11.196748 46 H 5.533406 4.945399 4.345911 5.923666 9.468846 47 H 9.688999 8.460568 8.859101 10.691146 13.301386 48 H 7.840507 7.199169 6.449669 8.003786 11.902848 41 42 43 44 45 41 H 0.000000 42 H 6.127890 0.000000 43 H 10.431209 7.513231 0.000000 44 H 5.502926 4.168881 9.341045 0.000000 45 H 11.600607 9.310719 2.267076 10.393031 0.000000 46 H 8.400485 8.022754 4.774062 7.655225 4.295411 47 H 13.147652 11.271479 4.702740 11.667834 2.461254 48 H 10.446535 10.255958 6.322284 9.330746 4.959498 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6611345644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1362 251. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1473 493. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000755 -0.000003218 -0.000001998 2 9 0.000000561 -0.000002423 -0.000000157 3 9 -0.000000313 0.000001367 0.000000706 4 8 -0.000000368 0.000001336 0.000000629 5 7 0.000000081 -0.000001193 0.000003148 6 7 0.000000135 -0.000000089 -0.000001525 7 7 -0.000000273 0.000000200 0.000003849 8 7 0.000000005 -0.000001265 0.000005227 9 7 -0.000000497 0.000002955 -0.000001041 10 6 0.000000037 0.000000021 0.000000260 11 6 0.000000205 -0.000000431 -0.000001549 12 6 0.000000227 -0.000001423 0.000001469 13 6 -0.000000056 0.000000318 0.000000363 14 6 -0.000000038 0.000001018 -0.000002733 15 6 0.000000334 -0.000001133 -0.000001680 16 6 0.000000101 -0.000000897 0.000000219 17 6 -0.000000475 0.000001880 0.000000575 18 6 0.000000321 -0.000001124 -0.000001714 19 6 0.000000100 -0.000000550 0.000000229 20 6 -0.000000547 0.000002265 0.000000783 21 6 0.000000079 -0.000001845 0.000003956 22 6 0.000000698 -0.000002822 -0.000001945 23 6 -0.000000207 0.000000972 0.000000497 24 6 0.000000136 -0.000000351 -0.000001599 25 6 -0.000000407 0.000000093 0.000005323 26 6 0.000000385 -0.000001228 -0.000002027 27 6 -0.000000193 0.000001354 -0.000001071 28 6 0.000000198 -0.000000343 -0.000001953 29 6 -0.000000314 0.000002190 -0.000000866 30 6 -0.000000131 0.000001308 -0.000001351 31 6 -0.000000464 0.000001928 -0.000001194 32 1 0.000000390 -0.000001425 -0.000001916 33 1 0.000000208 -0.000001442 0.000001577 34 1 0.000000452 -0.000002587 0.000001060 35 1 -0.000000248 0.000002002 -0.000002401 36 1 -0.000000143 0.000001488 -0.000002705 37 1 0.000000098 0.000000666 -0.000004023 38 1 -0.000000424 0.000001564 0.000001890 39 1 -0.000000635 0.000002891 0.000000815 40 1 0.000000330 -0.000001575 0.000000079 41 1 -0.000000773 0.000003492 0.000001012 42 1 0.000000428 -0.000003148 0.000003469 43 1 0.000000890 -0.000003747 -0.000002054 44 1 -0.000000581 0.000001005 0.000006223 45 1 0.000000635 -0.000002421 -0.000002427 46 1 -0.000000355 0.000001957 -0.000000749 47 1 0.000000321 -0.000000993 -0.000002181 48 1 -0.000000669 0.000003404 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 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 0.000000543 RMS 0.000000145 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= -5.09D-11 DEPred=-1.21D-11 R= 4.22D+00 Trust test= 4.22D+00 RLast= 7.70D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-5.00858399D-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: 0.71457 0.28543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 -0.00000 0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 -0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 -0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 -0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 -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 2.04076 0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 -0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 -0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 -0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 -0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 -0.00000 -0.00000 -0.00000 1.92745 A22 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 -0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 A30 1.91788 0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 -0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 -0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 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3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000208 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.997658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757902 -1.550626 2.613056 2 9 0 -3.555483 -0.924485 1.740393 3 9 0 -6.938771 -0.986716 -1.491253 4 8 0 -0.783489 0.306881 -1.221782 5 7 0 -2.203893 2.004660 0.784508 6 7 0 1.569234 -1.036916 0.238647 7 7 0 -1.994732 2.742616 -0.325279 8 7 0 -3.829844 3.466284 0.764745 9 7 0 8.696902 0.780306 -1.731186 10 6 0 -1.506680 -0.179472 -0.116650 11 6 0 -0.867555 -1.537822 0.291028 12 6 0 -1.387838 0.834079 1.046984 13 6 0 -2.976274 -0.397513 -0.489788 14 6 0 -0.783509 -2.491149 -0.903678 15 6 0 0.498757 -1.349478 0.899620 16 6 0 -3.934633 -0.764437 0.453156 17 6 0 -3.420307 -0.237484 -1.803035 18 6 0 2.669150 -0.932635 1.066608 19 6 0 -5.270059 -0.968540 0.152905 20 6 0 -4.752070 -0.433263 -2.158096 21 6 0 -3.306739 2.438577 1.412909 22 6 0 2.416273 -1.173704 2.389631 23 6 0 -5.651834 -0.795523 -1.168909 24 6 0 3.973939 -0.574162 0.479418 25 6 0 -2.993570 3.608023 -0.292617 26 6 0 5.158117 -0.666423 1.223089 27 6 0 4.034332 -0.131991 -0.848455 28 6 0 6.375383 -0.316916 0.660547 29 6 0 5.247149 0.218524 -1.422378 30 6 0 6.421033 0.127732 -0.666421 31 6 0 7.681697 0.489190 -1.256125 32 1 0 -1.519448 -1.969376 1.057725 33 1 0 -0.343524 1.144319 1.131902 34 1 0 -1.718949 0.407369 1.993619 35 1 0 -0.125219 -2.073313 -1.666063 36 1 0 -1.773583 -2.651046 -1.336585 37 1 0 -0.383549 -3.455375 -0.583051 38 1 0 -1.026586 1.241725 -1.341685 39 1 0 -2.695103 0.039455 -2.559114 40 1 0 -5.980296 -1.249093 0.920401 41 1 0 -5.093650 -0.310049 -3.178621 42 1 0 -3.674819 1.985528 2.322977 43 1 0 3.095577 -1.143371 3.228595 44 1 0 -3.115102 4.364794 -1.054207 45 1 0 5.135380 -1.024973 2.246354 46 1 0 3.117482 -0.064776 -1.421979 47 1 0 7.289581 -0.391510 1.238428 48 1 0 5.290817 0.562890 -2.449511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445096 0.000000 3 F 8.740830 4.679107 0.000000 4 O 4.531247 4.239656 6.295514 0.000000 5 N 4.975527 3.364580 6.045369 2.987507 0.000000 6 N 2.561245 5.341404 8.682236 3.077978 4.877051 7 N 5.885808 4.488939 6.301660 2.864198 1.349058 8 N 7.045073 4.506220 5.880830 4.817509 2.186425 9 N 9.345234 12.848311 15.737032 9.505863 11.254114 10 C 3.802590 2.863781 5.661164 1.407430 2.463458 11 C 2.834447 3.114771 6.351370 2.387172 3.818180 12 C 3.569818 2.876116 6.369520 2.406341 1.450895 13 C 4.990128 2.363660 4.129343 2.416669 2.826807 14 C 3.953220 4.138766 6.363632 2.816054 5.007970 15 C 1.744557 4.162256 7.820786 2.981279 4.309038 16 C 5.225241 1.351425 3.585384 3.725969 3.282248 17 C 6.219617 3.611942 3.610837 2.754451 3.633491 18 C 2.535012 6.260998 9.942722 4.323638 5.696826 19 C 6.536626 2.337056 2.342687 4.862692 4.317432 20 C 7.373749 4.107473 2.352159 4.144168 4.592994 21 C 5.820258 3.388113 5.775676 4.225224 1.341433 22 C 1.715280 6.012112 10.129811 5.047070 5.833039 23 C 7.480518 3.588225 1.340398 4.991881 4.852336 24 C 3.981054 7.642314 11.096890 5.128688 6.701418 25 C 7.009147 4.999250 6.173569 4.079870 2.086759 26 C 4.698481 8.732756 12.401812 6.498261 7.843865 27 C 4.972885 8.058255 11.025096 4.852153 6.793180 28 C 6.073749 10.007861 13.503538 7.428440 8.888703 29 C 6.290307 9.423158 12.245570 6.034620 7.973622 30 C 6.755954 10.316529 13.431556 7.228116 8.945244 31 C 8.189649 11.715451 14.696654 8.467218 10.207140 32 H 2.789396 2.388152 6.068935 3.304411 4.041791 33 H 3.266448 3.868706 7.410771 2.536671 2.078904 34 H 3.217489 2.282721 6.429179 3.350222 2.061179 35 H 4.400451 4.968949 6.901865 2.509189 5.191922 36 H 4.818610 3.952717 5.428912 3.121345 5.134179 37 H 3.891797 4.675998 7.063288 3.836991 5.915729 38 H 5.159613 4.537289 6.319988 0.973348 2.547316 39 H 6.418952 4.489454 4.494671 2.348243 3.909365 40 H 6.954086 2.580208 2.608369 5.832392 4.986642 41 H 8.326056 5.190393 2.590282 4.773605 5.423556 42 H 5.677811 2.970155 5.834034 4.872675 2.128586 43 H 2.451422 6.819036 11.090069 6.079164 6.630840 44 H 7.964997 5.998350 6.591670 4.683072 3.127525 45 H 4.424149 8.706158 12.639473 6.988190 8.073449 46 H 4.904781 7.434255 10.098663 3.923746 6.121125 47 H 6.774658 10.869748 14.500049 8.468461 9.801720 48 H 7.116450 9.900737 12.364560 6.202423 8.289044 6 7 8 9 10 6 N 0.000000 7 N 5.225392 0.000000 8 N 7.050222 2.253771 0.000000 9 N 7.614866 10.960760 13.052337 0.000000 10 C 3.212895 2.969902 4.411971 10.375017 0.000000 11 C 2.488291 4.469061 5.834436 10.046984 1.555569 12 C 3.591422 2.427744 3.601604 10.460550 1.547726 13 C 4.647698 3.294069 4.151067 11.797938 1.531822 14 C 2.992508 5.403138 6.895999 10.063070 2.546810 15 C 1.296341 4.946018 6.476615 8.869425 2.534462 16 C 5.514781 4.082719 4.243474 12.911748 2.561604 17 C 5.450053 3.618981 4.525386 12.160091 2.551319 18 C 1.380655 6.098902 7.853568 6.862624 4.405101 19 C 6.840172 4.972837 4.702790 14.201558 3.854648 20 C 6.787316 4.587846 4.959835 13.510361 3.842455 21 C 6.101890 2.198886 1.322852 12.518889 3.526180 22 C 2.315797 6.493479 7.948819 7.761803 4.760200 23 C 7.360931 5.157958 5.022117 14.445955 4.320772 24 C 2.460633 6.875579 8.792363 5.387739 5.527048 25 C 6.532754 1.321996 1.355529 12.113323 4.072705 26 C 3.739849 8.073552 9.903170 4.831538 6.815537 27 C 2.842075 6.699753 8.797458 4.832293 5.589330 28 C 4.878059 8.966125 10.884397 3.509093 7.921480 29 C 4.226369 7.747226 9.885507 3.508811 6.890395 30 C 5.071046 8.819246 10.875414 2.595988 7.952689 31 C 6.474994 9.978861 12.060786 1.158047 9.282876 32 H 3.328712 4.933707 5.913558 10.941324 2.140812 33 H 3.035511 2.721107 4.204849 9.489946 2.159685 34 H 3.997253 3.302533 3.914457 11.068117 2.200609 35 H 2.751947 5.337223 7.093674 9.272389 2.809937 36 H 4.032517 5.492106 6.787159 11.025468 2.769143 37 H 3.215198 6.409169 7.848749 10.085326 3.494351 38 H 3.798412 2.055008 4.152585 9.742219 1.936751 39 H 5.212544 3.575978 4.907019 11.446052 2.725052 40 H 7.583219 5.776693 5.184926 15.052226 4.715167 41 H 7.523302 5.202270 5.604287 13.909107 4.717951 42 H 6.401538 3.226320 2.155171 13.074719 3.916610 43 H 3.358696 7.324081 8.676458 7.724946 5.770662 44 H 7.265876 2.101911 2.150991 12.362455 4.910845 45 H 4.092484 8.464426 10.136162 5.635982 7.100396 46 H 2.469779 5.934554 8.094163 5.651522 4.806237 47 H 5.842814 9.923023 11.779157 3.488884 8.902550 48 H 4.861661 7.895745 10.096910 3.487789 7.224909 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521245 2.530141 0.000000 14 C 1.530758 3.902236 3.059875 0.000000 15 C 1.507536 2.889443 3.861675 2.489880 0.000000 16 C 3.167235 3.064971 1.393639 3.840848 4.494057 17 C 3.548595 3.660846 1.395490 3.583372 4.888757 18 C 3.670975 4.425022 5.880436 4.269877 2.216359 19 C 4.441307 4.372694 2.449608 4.854260 5.829403 20 C 4.723105 4.816300 2.436798 4.643053 6.144938 21 C 4.797915 2.527943 3.431161 6.002955 5.393944 22 C 3.914108 4.506125 6.162231 4.777044 2.434727 23 C 5.056852 5.074194 2.788950 5.161985 6.512715 24 C 4.940060 5.572605 7.019688 5.312354 3.585327 25 C 5.598241 3.473855 4.010422 6.515955 6.180177 26 C 6.159285 6.718039 8.317125 6.569299 4.720258 27 C 5.225254 5.824596 7.024795 5.364724 4.127751 28 C 7.354406 7.857590 9.422486 7.643547 5.971437 29 C 6.588635 7.106316 8.299031 6.631758 5.513396 30 C 7.537525 8.025781 9.413631 7.669436 6.301427 31 C 8.921444 9.363745 10.722213 8.981444 7.721564 32 H 1.095001 2.806564 2.643462 2.158924 2.117173 33 H 2.859293 1.092727 3.455213 4.189726 2.642425 34 H 2.721664 1.089878 2.897587 4.203664 3.033408 35 H 2.160560 4.172262 3.510049 1.090488 2.737885 36 H 2.170087 4.239847 2.691086 1.092347 3.443577 37 H 2.162241 4.697343 4.010167 1.092017 2.722422 38 H 3.227526 2.449984 2.685910 3.766336 3.750261 39 H 3.735110 3.917182 2.133567 3.577516 4.908434 40 H 5.159418 5.044432 3.426072 5.645933 6.479864 41 H 5.604085 5.735661 3.423559 5.339464 6.999105 42 H 4.942018 2.860817 3.752132 6.229897 5.528738 43 H 4.948869 5.363837 7.158914 5.825761 3.494292 44 H 6.457709 4.456949 4.797646 7.243131 7.037779 45 H 6.334156 6.888174 8.583653 6.863353 4.839139 46 H 4.580914 5.215519 6.173618 4.623165 3.728002 47 H 8.291590 8.765633 10.410309 8.612310 6.866424 48 H 7.060388 7.543438 8.550303 6.972387 6.151233 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634347 6.767538 0.000000 19 C 1.383897 2.789575 7.991694 0.000000 20 C 2.756178 1.392117 8.106947 2.428078 0.000000 21 C 3.402158 4.185272 6.869952 4.129247 4.805052 22 C 6.652176 7.247112 1.368375 8.007792 8.521456 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910904 7.745826 1.475049 9.258166 9.116993 25 C 4.534334 4.153479 7.384542 5.130869 4.785846 26 C 9.125815 9.106634 2.508050 10.487298 10.473709 27 C 8.099295 7.516249 2.484395 9.395437 8.888576 28 C 10.321807 10.101044 3.778909 11.674700 11.479481 29 C 9.422789 8.687787 3.763814 10.700575 10.047412 30 C 10.454149 9.913488 4.266661 11.770928 11.286188 31 C 11.808147 11.139194 5.704586 13.109474 12.500521 32 H 2.765954 3.846643 4.315004 3.985907 4.811548 33 H 4.123119 4.470999 3.659809 5.449161 5.722598 34 H 2.942008 4.210112 4.680852 4.229863 5.209916 35 H 4.551470 3.774471 4.071503 5.567634 4.933519 36 H 3.381213 2.958810 5.335367 4.156291 3.803266 37 H 4.574393 4.589671 4.290054 5.532085 5.540569 38 H 3.962686 2.851457 4.917945 5.012598 4.165494 39 H 3.355063 1.083638 6.547216 3.873177 2.148346 40 H 2.153589 3.872209 8.656468 1.082680 3.413395 41 H 3.839217 2.167389 8.869647 3.400558 1.083203 42 H 3.335572 4.693670 7.095074 3.997564 5.204904 43 H 7.567728 8.282190 2.213693 8.914836 9.544959 44 H 5.408585 4.672779 8.125158 5.877535 5.188409 45 H 9.249247 9.498288 2.735437 10.614088 10.840247 46 H 7.330620 6.551162 2.673433 8.581835 7.912490 47 H 11.257828 11.134448 4.655182 12.619662 12.511573 48 H 9.761977 8.771671 4.633878 10.984077 10.096377 21 22 23 24 25 21 C 0.000000 22 C 6.837795 0.000000 23 C 4.756538 8.826131 0.000000 24 C 7.934499 2.536668 9.768392 0.000000 25 C 2.091530 7.702323 5.217803 8.162897 0.000000 26 C 9.018362 3.022559 11.072189 1.401369 9.328357 27 C 8.100180 3.766760 9.714154 1.400860 7.980481 28 C 10.094666 4.404358 12.174971 2.421965 10.202497 29 C 9.280975 4.948088 10.948990 2.422033 8.981899 30 C 10.212403 5.203008 12.118540 2.791751 10.044247 31 C 11.474736 6.616755 13.395564 4.229693 11.163189 32 H 4.769761 4.230480 4.838641 5.697223 5.924849 33 H 3.245723 3.817275 6.102039 4.692483 3.888681 34 H 2.642747 4.444849 5.188075 5.972033 4.134697 35 H 6.321337 4.870024 5.694154 4.863501 6.510865 36 H 5.984526 5.798458 4.302548 6.375368 6.461747 37 H 6.875142 4.677806 5.930672 5.330847 7.535791 38 H 3.770855 5.622304 5.056991 5.623087 3.250990 39 H 4.680476 7.217202 3.372257 7.354273 4.238015 40 H 4.581417 8.524476 2.163060 9.986830 5.829538 41 H 5.641820 9.388837 2.141541 9.781215 5.300060 42 H 1.081185 6.861967 4.882222 8.273707 3.152447 43 H 7.557561 1.079923 9.796746 2.941682 8.488368 44 H 3.135873 8.551673 5.751264 8.774953 1.080506 45 H 9.162979 2.726938 11.317272 2.161998 9.694888 46 H 7.454796 4.031102 8.803349 2.146696 7.218716 47 H 10.969131 5.068158 13.169613 3.406309 11.139280 48 H 9.610123 5.890336 11.100759 3.406711 9.086039 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805506 6.152558 8.075687 7.531577 8.391768 33 H 5.792681 4.971560 6.892103 6.215872 7.072951 34 H 7.002913 6.439607 8.235282 7.760878 8.568157 35 H 6.183865 4.662519 7.124315 5.845874 6.978345 36 H 7.651086 6.349471 8.708750 7.585016 8.678851 37 H 6.461460 5.534708 7.555105 6.775453 7.690770 38 H 6.962014 5.267188 7.824796 6.357138 7.560687 39 H 8.745078 6.945578 9.631559 8.025186 9.310962 40 H 11.157749 10.230813 12.393517 11.562787 12.578021 41 H 11.162472 9.422390 12.094542 10.502186 11.793673 42 H 9.287807 8.600749 10.443729 9.836234 10.691779 43 H 2.916095 4.304240 4.246766 5.302412 5.276884 44 H 9.947129 8.448540 10.720452 9.341004 10.442268 45 H 1.084503 3.404051 2.133949 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800995 0.000000 33 H 8.398573 3.329173 0.000000 34 H 9.946842 2.562151 1.782539 0.000000 35 H 8.226932 3.061649 4.269593 4.699685 0.000000 36 H 9.963426 2.502394 4.747977 4.521852 1.777480 37 H 9.003378 2.488092 4.909160 4.831492 1.774752 38 H 8.741156 4.038719 2.568014 3.507104 3.450676 39 H 10.467952 4.301057 4.513785 4.670720 3.444653 40 H 13.943060 4.520711 6.127508 4.696248 6.453763 41 H 12.943888 5.785751 6.577195 6.217344 5.484728 42 H 12.000810 4.678435 3.636457 2.534658 6.707182 43 H 6.618948 5.166567 4.632176 5.206690 5.932621 44 H 11.473097 6.864990 4.778304 5.186493 7.124816 45 H 4.587350 6.825794 5.997183 7.006947 6.639271 46 H 4.600700 5.592633 4.467973 5.939722 3.822161 47 H 2.674357 8.951050 7.786809 9.075358 8.139029 48 H 2.673182 8.068009 6.701520 8.300748 6.074274 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963799 4.801226 0.000000 39 H 3.095573 4.632704 2.389883 0.000000 40 H 4.975529 6.200937 5.988360 4.955792 0.000000 41 H 4.460517 6.230177 4.724759 2.501793 4.297665 42 H 6.205232 6.991486 4.582154 5.346200 4.212507 43 H 6.842709 5.654938 6.600634 8.272160 9.365383 44 H 7.148526 8.296892 3.768037 4.598881 6.604858 45 H 7.950806 6.661153 7.482096 9.248891 11.196724 46 H 5.533408 4.945421 4.345882 5.923689 9.468839 47 H 9.689021 8.460614 8.859067 10.691163 13.301361 48 H 7.840519 7.199205 6.449626 8.003807 11.902839 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.431216 7.513216 0.000000 44 H 5.502903 4.168881 9.341029 0.000000 45 H 11.600625 9.310671 2.267071 10.392966 0.000000 46 H 8.400514 8.022705 4.774063 7.655159 4.295411 47 H 13.147675 11.271407 4.702736 11.667735 2.461254 48 H 10.446568 10.255885 6.322285 9.330640 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617391 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6630519885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= 0.000000 0.000001 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3499 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2315 1690. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000855 -0.000003205 -0.000002019 2 9 0.000000528 -0.000002398 -0.000000044 3 9 -0.000000241 0.000001200 0.000000590 4 8 -0.000000297 0.000001456 0.000000708 5 7 0.000000171 -0.000000914 0.000003312 6 7 0.000000032 -0.000000204 -0.000001594 7 7 -0.000000457 0.000000223 0.000004140 8 7 -0.000000161 -0.000001280 0.000005427 9 7 -0.000000559 0.000002588 -0.000001103 10 6 -0.000000103 -0.000000088 0.000000147 11 6 0.000000286 -0.000000565 -0.000001649 12 6 0.000000069 -0.000001408 0.000001619 13 6 0.000000043 0.000000267 0.000000258 14 6 -0.000000061 0.000001097 -0.000002730 15 6 0.000000239 -0.000000978 -0.000001568 16 6 0.000000133 -0.000000926 -0.000000046 17 6 -0.000000336 0.000001948 0.000000849 18 6 0.000000437 -0.000001162 -0.000001624 19 6 0.000000155 -0.000000613 0.000000330 20 6 -0.000000481 0.000002233 0.000000706 21 6 0.000000255 -0.000002107 0.000003762 22 6 0.000000574 -0.000002640 -0.000001969 23 6 -0.000000359 0.000001071 0.000000541 24 6 0.000000232 -0.000000311 -0.000001506 25 6 -0.000000250 0.000000177 0.000005063 26 6 0.000000370 -0.000001016 -0.000002007 27 6 -0.000000110 0.000001341 -0.000001155 28 6 0.000000118 -0.000000396 -0.000001814 29 6 -0.000000457 0.000002123 -0.000000991 30 6 -0.000000287 0.000001228 -0.000001327 31 6 -0.000000199 0.000002281 -0.000001247 32 1 0.000000454 -0.000001419 -0.000001908 33 1 0.000000148 -0.000001428 0.000001544 34 1 0.000000512 -0.000002551 0.000001072 35 1 -0.000000295 0.000001981 -0.000002383 36 1 -0.000000181 0.000001502 -0.000002725 37 1 0.000000091 0.000000627 -0.000004025 38 1 -0.000000459 0.000001496 0.000001838 39 1 -0.000000678 0.000002903 0.000000787 40 1 0.000000298 -0.000001611 0.000000036 41 1 -0.000000771 0.000003464 0.000000958 42 1 0.000000486 -0.000003124 0.000003437 43 1 0.000000897 -0.000003810 -0.000002039 44 1 -0.000000630 0.000001078 0.000006206 45 1 0.000000647 -0.000002413 -0.000002386 46 1 -0.000000345 0.000001958 -0.000000761 47 1 0.000000334 -0.000001024 -0.000002171 48 1 -0.000000645 0.000003349 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000091 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= 5.14D-11 DEPred=-6.00D-11 R=-8.57D-01 Trust test=-8.57D-01 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.49919142D-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: 0.71286 0.28714 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 -0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 0.00000 2.06925 R22 2.06496 -0.00000 -0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 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 2.63072 0.00000 -0.00000 0.00000 0.00000 2.63072 R31 2.04778 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 -0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000101 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.734747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757907 -1.550603 2.613062 2 9 0 -3.555493 -0.924472 1.740389 3 9 0 -6.938756 -0.986750 -1.491282 4 8 0 -0.783489 0.306901 -1.221771 5 7 0 -2.203913 2.004667 0.784521 6 7 0 1.569238 -1.036900 0.238650 7 7 0 -1.994764 2.742624 -0.325268 8 7 0 -3.829875 3.466280 0.764766 9 7 0 8.696917 0.780253 -1.731203 10 6 0 -1.506682 -0.179458 -0.116644 11 6 0 -0.867551 -1.537805 0.291034 12 6 0 -1.387850 0.834092 1.046994 13 6 0 -2.976272 -0.397508 -0.489790 14 6 0 -0.783504 -2.491133 -0.903672 15 6 0 0.498760 -1.349457 0.899625 16 6 0 -3.934635 -0.764434 0.453149 17 6 0 -3.420296 -0.237491 -1.803042 18 6 0 2.669155 -0.932622 1.066609 19 6 0 -5.270057 -0.968549 0.152889 20 6 0 -4.752055 -0.433282 -2.158112 21 6 0 -3.306759 2.438577 1.412927 22 6 0 2.416279 -1.173686 2.389633 23 6 0 -5.651824 -0.795543 -1.168929 24 6 0 3.973945 -0.574159 0.479417 25 6 0 -2.993607 3.608024 -0.292601 26 6 0 5.158126 -0.666438 1.223082 27 6 0 4.034339 -0.131982 -0.848455 28 6 0 6.375393 -0.316944 0.660536 29 6 0 5.247157 0.218521 -1.422381 30 6 0 6.421043 0.127710 -0.666430 31 6 0 7.681709 0.489152 -1.256139 32 1 0 -1.519442 -1.969361 1.057731 33 1 0 -0.343538 1.144339 1.131912 34 1 0 -1.718956 0.407377 1.993628 35 1 0 -0.125217 -2.073296 -1.666058 36 1 0 -1.773578 -2.651033 -1.336577 37 1 0 -0.383541 -3.455358 -0.583045 38 1 0 -1.026596 1.241743 -1.341678 39 1 0 -2.695089 0.039448 -2.559117 40 1 0 -5.980298 -1.249103 0.920381 41 1 0 -5.093628 -0.310079 -3.178640 42 1 0 -3.674831 1.985525 2.322997 43 1 0 3.095584 -1.143355 3.228596 44 1 0 -3.115149 4.364795 -1.054190 45 1 0 5.135388 -1.024995 2.246345 46 1 0 3.117487 -0.064753 -1.421974 47 1 0 7.289593 -0.391554 1.238413 48 1 0 5.290825 0.562890 -2.449513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445111 0.000000 3 F 8.740834 4.679107 0.000000 4 O 4.531243 4.239656 6.295513 0.000000 5 N 4.975529 3.364566 6.045378 2.987511 0.000000 6 N 2.561245 5.341416 8.682231 3.077979 4.877066 7 N 5.885811 4.488920 6.301657 2.864201 1.349057 8 N 7.045073 4.506199 5.880848 4.817517 2.186425 9 N 9.345234 12.848330 15.737030 9.505876 11.254162 10 C 3.802590 2.863781 5.661164 1.407430 2.463460 11 C 2.834447 3.114777 6.351365 2.387172 3.818180 12 C 3.569820 2.876112 6.369526 2.406341 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826809 14 C 3.953221 4.138769 6.363614 2.816058 5.007971 15 C 1.744557 4.162267 7.820783 2.981277 4.309042 16 C 5.225250 1.351425 3.585384 3.725968 3.282244 17 C 6.219615 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261013 9.942720 4.323639 5.696844 19 C 6.536634 2.337056 2.342687 4.862691 4.317431 20 C 7.373749 4.107473 2.352159 4.144167 4.593007 21 C 5.820257 3.388096 5.775699 4.225230 1.341433 22 C 1.715280 6.012128 10.129814 5.047068 5.833051 23 C 7.480522 3.588225 1.340398 4.991880 4.852343 24 C 3.981053 7.642330 11.096888 5.128692 6.701445 25 C 7.009149 4.999228 6.173571 4.079877 2.086759 26 C 4.698480 8.732774 12.401811 6.498267 7.843899 27 C 4.972885 8.058269 11.025092 4.852159 6.793207 28 C 6.073748 10.007880 13.503537 7.428449 8.888742 29 C 6.290307 9.423174 12.245567 6.034629 7.973656 30 C 6.755954 10.316547 13.431554 7.228125 8.945283 31 C 8.189649 11.715470 14.696652 8.467229 10.207184 32 H 2.789396 2.388162 6.068933 3.304411 4.041787 33 H 3.266451 3.868706 7.410775 2.536668 2.078904 34 H 3.217489 2.282722 6.429191 3.350222 2.061178 35 H 4.400452 4.968951 6.901843 2.509193 5.191926 36 H 4.818610 3.952714 5.428889 3.121351 5.134178 37 H 3.891797 4.676003 7.063268 3.836994 5.915730 38 H 5.159613 4.537284 6.319984 0.973348 2.547323 39 H 6.418947 4.489454 4.494671 2.348242 3.909381 40 H 6.954098 2.580209 2.608369 5.832392 4.986638 41 H 8.326053 5.190393 2.590282 4.773604 5.423573 42 H 5.677808 2.970144 5.834068 4.872681 2.128585 43 H 2.451422 6.819054 11.090075 6.079163 6.630853 44 H 7.965001 5.998326 6.591665 4.683078 3.127525 45 H 4.424148 8.706176 12.639472 6.988195 8.073482 46 H 4.904782 7.434267 10.098658 3.923751 6.121145 47 H 6.774657 10.869769 14.500048 8.468470 9.801762 48 H 7.116450 9.900751 12.364556 6.202432 8.289077 6 7 8 9 10 6 N 0.000000 7 N 5.225410 0.000000 8 N 7.050237 2.253771 0.000000 9 N 7.614866 10.960821 13.052399 0.000000 10 C 3.212899 2.969901 4.411974 10.375031 0.000000 11 C 2.488290 4.469061 5.834437 10.046984 1.555569 12 C 3.591434 2.427744 3.601604 10.460583 1.547727 13 C 4.647699 3.294063 4.151073 11.797947 1.531822 14 C 2.992505 5.403139 6.896001 10.063059 2.546810 15 C 1.296341 4.946024 6.476619 8.869425 2.534463 16 C 5.514786 4.082706 4.243468 12.911760 2.561604 17 C 5.450047 3.618984 4.525407 12.160091 2.551318 18 C 1.380655 6.098925 7.853587 6.862624 4.405106 19 C 6.840174 4.972825 4.702789 14.201566 3.854647 20 C 6.787309 4.587848 4.959860 13.510357 3.842455 21 C 6.101903 2.198886 1.322852 12.518939 3.526184 22 C 2.315797 6.493495 7.948831 7.761803 4.760203 23 C 7.360928 5.157953 5.022132 14.445956 4.320771 24 C 2.460633 6.875613 8.792393 5.387739 5.527056 25 C 6.532772 1.321996 1.355529 12.113390 4.072706 26 C 3.739848 8.073594 9.903210 4.831538 6.815546 27 C 2.842076 6.699788 8.797490 4.832293 5.589339 28 C 4.878058 8.966175 10.884445 3.509093 7.921491 29 C 4.226370 7.747269 9.885548 3.508811 6.890405 30 C 5.071046 8.819295 10.875463 2.595989 7.952700 31 C 6.474994 9.978917 12.060842 1.158047 9.282889 32 H 3.328712 4.933703 5.913554 10.941322 2.140811 33 H 3.035528 2.721109 4.204849 9.489984 2.159685 34 H 3.997262 3.302533 3.914456 11.068144 2.200610 35 H 2.751946 5.337228 7.093680 9.272380 2.809938 36 H 4.032516 5.492104 6.787158 11.025458 2.769143 37 H 3.215193 6.409170 7.848750 10.085305 3.494351 38 H 3.798421 2.055014 4.152595 9.742248 1.936751 39 H 5.212534 3.575989 4.907047 11.446049 2.725052 40 H 7.583223 5.776678 5.184918 15.052236 4.715167 41 H 7.523291 5.202276 5.604320 13.909098 4.717951 42 H 6.401548 3.226319 2.155171 13.074761 3.916615 43 H 3.358696 7.324099 8.676472 7.724947 5.770666 44 H 7.265895 2.101911 2.150991 12.362532 4.910845 45 H 4.092482 8.464467 10.136200 5.635982 7.100404 46 H 2.469782 5.934580 8.094187 5.651522 4.806244 47 H 5.842813 9.923076 11.779210 3.488884 8.902562 48 H 4.861663 7.895788 10.096951 3.487789 7.224919 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902237 3.059868 0.000000 15 C 1.507536 2.889447 3.861675 2.489881 0.000000 16 C 3.167236 3.064972 1.393639 3.840843 4.494062 17 C 3.548588 3.660851 1.395490 3.583356 4.888751 18 C 3.670975 4.425037 5.880439 4.269873 2.216359 19 C 4.441306 4.372696 2.449608 4.854250 5.829405 20 C 4.723098 4.816307 2.436798 4.643034 6.144932 21 C 4.797916 2.527943 3.431171 6.002957 5.393947 22 C 3.914108 4.506135 6.162234 4.777042 2.434727 23 C 5.056848 5.074199 2.788950 5.161969 6.512713 24 C 4.940060 5.572626 7.019692 5.312348 3.585327 25 C 5.598241 3.473855 4.010420 6.515956 6.180183 26 C 6.159284 6.718065 8.317131 6.569289 4.720257 27 C 5.225256 5.824616 7.024799 5.364723 4.127753 28 C 7.354405 7.857619 9.422493 7.643536 5.971437 29 C 6.588637 7.106339 8.299036 6.631754 5.513397 30 C 7.537525 8.025809 9.413638 7.669428 6.301427 31 C 8.921444 9.363776 10.722220 8.981435 7.721564 32 H 1.095001 2.806561 2.643463 2.158924 2.117173 33 H 2.859295 1.092727 3.455213 4.189729 2.642432 34 H 2.721663 1.089878 2.897593 4.203663 3.033410 35 H 2.160560 4.172265 3.510041 1.090488 2.737886 36 H 2.170087 4.239846 2.691077 1.092347 3.443577 37 H 2.162241 4.697344 4.010161 1.092017 2.722422 38 H 3.227527 2.449987 2.685906 3.766338 3.750263 39 H 3.735102 3.917189 2.133567 3.577499 4.908425 40 H 5.159419 5.044434 3.426072 5.645925 6.479869 41 H 5.604076 5.735669 3.423559 5.339442 6.999097 42 H 4.942019 2.860816 3.752147 6.229898 5.528740 43 H 4.948869 5.363848 7.158919 5.825759 3.494292 44 H 6.457709 4.456950 4.797641 7.243133 7.037785 45 H 6.334153 6.888198 8.583659 6.863341 4.839137 46 H 4.580918 5.215533 6.173620 4.623169 3.728005 47 H 8.291587 8.765664 10.410317 8.612297 6.866423 48 H 7.060391 7.543461 8.550308 6.972385 6.151234 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634355 6.767534 0.000000 19 C 1.383897 2.789575 7.991700 0.000000 20 C 2.756178 1.392117 8.106943 2.428078 0.000000 21 C 3.402159 4.185294 6.869969 4.129254 4.805078 22 C 6.652185 7.247109 1.368375 8.007801 8.521455 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910913 7.745823 1.475049 9.258172 9.116988 25 C 4.534321 4.153490 7.384565 5.130858 4.785857 26 C 9.125826 9.106632 2.508050 10.487306 10.473705 27 C 8.099303 7.516246 2.484395 9.395441 8.888571 28 C 10.321818 10.101042 3.778909 11.674708 11.479477 29 C 9.422798 8.687784 3.763815 10.700580 10.047407 30 C 10.454159 9.913487 4.266661 11.770934 11.286184 31 C 11.808158 11.139194 5.704586 13.109482 12.500517 32 H 2.765958 3.846641 4.315003 3.985910 4.811545 33 H 4.123120 4.471001 3.659829 5.449163 5.722602 34 H 2.942015 4.210121 4.680863 4.229871 5.209927 35 H 4.551464 3.774453 4.071501 5.567622 4.933497 36 H 3.381204 2.958793 5.335365 4.156276 3.803243 37 H 4.574389 4.589656 4.290048 5.532075 5.540549 38 H 3.962681 2.851454 4.917955 5.012593 4.165491 39 H 3.355063 1.083638 6.547207 3.873177 2.148345 40 H 2.153589 3.872209 8.656476 1.082680 3.413394 41 H 3.839217 2.167389 8.869639 3.400558 1.083203 42 H 3.335582 4.693697 7.095086 3.997583 5.204938 43 H 7.567739 8.282190 2.213693 8.914847 9.544960 44 H 5.408569 4.672786 8.125182 5.877518 5.188414 45 H 9.249257 9.498285 2.735437 10.614096 10.840244 46 H 7.330625 6.551157 2.673434 8.581838 7.912484 47 H 11.257840 11.134447 4.655182 12.619671 12.511570 48 H 9.761985 8.771669 4.633878 10.984081 10.096371 21 22 23 24 25 21 C 0.000000 22 C 6.837804 0.000000 23 C 4.756558 8.826134 0.000000 24 C 7.934525 2.536668 9.768392 0.000000 25 C 2.091530 7.702338 5.217803 8.162932 0.000000 26 C 9.018394 3.022560 11.072190 1.401369 9.328401 27 C 8.100206 3.766760 9.714153 1.400860 7.980517 28 C 10.094705 4.404358 12.174972 2.421965 10.202549 29 C 9.281008 4.948087 10.948989 2.422033 8.981945 30 C 10.212442 5.203008 12.118540 2.791751 10.044301 31 C 11.474782 6.616755 13.395565 4.229692 11.163250 32 H 4.769757 4.230480 4.838641 5.697222 5.924845 33 H 3.245721 3.817289 6.102042 4.692510 3.888682 34 H 2.642746 4.444857 5.188085 5.972050 4.134697 35 H 6.321342 4.870023 5.694135 4.863497 6.510871 36 H 5.984526 5.798456 4.302527 6.375364 6.461745 37 H 6.875142 4.677802 5.930656 5.330836 7.535792 38 H 3.770863 5.622310 5.056986 5.623104 3.250998 39 H 4.680502 7.217195 3.372257 7.354265 4.238036 40 H 4.581419 8.524488 2.163060 9.986839 5.829522 41 H 5.641852 9.388833 2.141541 9.781206 5.300079 42 H 1.081185 6.861974 4.882252 8.273727 3.152447 43 H 7.557572 1.079923 9.796752 2.941681 8.488385 44 H 3.135873 8.551689 5.751258 8.774992 1.080506 45 H 9.163011 2.726939 11.317274 2.161998 9.694930 46 H 7.454815 4.031101 8.803346 2.146696 7.218743 47 H 10.969174 5.068158 13.169615 3.406309 11.139337 48 H 9.610156 5.890335 11.100757 3.406711 9.086085 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805502 6.152560 8.075684 7.531577 8.391767 33 H 5.792713 4.971584 6.892138 6.215901 7.072985 34 H 7.002934 6.439623 8.235306 7.760897 8.568180 35 H 6.183857 4.662518 7.124306 5.845871 6.978338 36 H 7.651077 6.349471 8.708740 7.585013 8.678844 37 H 6.461442 5.534702 7.555086 6.775443 7.690754 38 H 6.962034 5.267205 7.824820 6.357159 7.560711 39 H 8.745072 6.945571 9.631553 8.025180 9.310957 40 H 11.157760 10.230820 12.393528 11.562794 12.578030 41 H 11.162463 9.422380 12.094534 10.502176 11.793664 42 H 9.287833 8.600770 10.443761 9.836262 10.691811 43 H 2.916096 4.304239 4.246767 5.302411 5.276884 44 H 9.947178 8.448580 10.720511 9.341056 10.442328 45 H 1.084503 3.404051 2.133949 3.875355 3.386132 46 H 3.394489 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800993 0.000000 33 H 8.398610 3.329172 0.000000 34 H 9.946868 2.562147 1.782539 0.000000 35 H 8.226923 3.061649 4.269599 4.699686 0.000000 36 H 9.963418 2.502393 4.747979 4.521849 1.777480 37 H 9.003359 2.488092 4.909164 4.831490 1.774752 38 H 8.741183 4.038719 2.568015 3.507106 3.450679 39 H 10.467948 4.301053 4.513787 4.670728 3.444631 40 H 13.943070 4.520716 6.127510 4.696256 6.453753 41 H 12.943879 5.785746 6.577199 6.217355 5.484701 42 H 12.000848 4.678432 3.636454 2.534656 6.707187 43 H 6.618948 5.166567 4.632190 5.206699 5.932620 44 H 11.473166 6.864985 4.778306 5.186492 7.124822 45 H 4.587350 6.825789 5.997216 7.006967 6.639261 46 H 4.600700 5.592637 4.467989 5.939733 3.822165 47 H 2.674357 8.951046 7.786847 9.075384 8.139018 48 H 2.673183 8.068011 6.701547 8.300766 6.074273 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963800 4.801229 0.000000 39 H 3.095557 4.632686 2.389883 0.000000 40 H 4.975516 6.200930 5.988355 4.955792 0.000000 41 H 4.460492 6.230153 4.724757 2.501792 4.297665 42 H 6.205233 6.991486 4.582162 5.346228 4.212521 43 H 6.842707 5.654934 6.600641 8.272155 9.365398 44 H 7.148524 8.296894 3.768044 4.598900 6.604836 45 H 7.950795 6.661133 7.482115 9.248885 11.196735 46 H 5.533412 4.945422 4.345895 5.923680 9.468844 47 H 9.689008 8.460590 8.859092 10.691158 13.301373 48 H 7.840518 7.199198 6.449647 8.003801 11.902845 41 42 43 44 45 41 H 0.000000 42 H 6.127870 0.000000 43 H 10.431213 7.513223 0.000000 44 H 5.502918 4.168881 9.341048 0.000000 45 H 11.600617 9.310697 2.267074 10.393013 0.000000 46 H 8.400503 8.022720 4.774062 7.655189 4.295411 47 H 13.147667 11.271443 4.702738 11.667799 2.461254 48 H 10.446557 10.255913 6.322284 9.330692 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617389 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6619023575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2310 1082. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2310 1082. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000735 -0.000003093 -0.000001943 2 9 0.000000548 -0.000002466 -0.000000196 3 9 -0.000000287 0.000001325 0.000000636 4 8 -0.000000260 0.000001468 0.000000688 5 7 0.000000209 -0.000001195 0.000002941 6 7 0.000000061 -0.000000107 -0.000001459 7 7 -0.000000363 0.000000338 0.000004080 8 7 -0.000000080 -0.000001089 0.000005366 9 7 -0.000000583 0.000002793 -0.000001055 10 6 -0.000000119 0.000000083 0.000000234 11 6 0.000000231 -0.000000374 -0.000001531 12 6 0.000000180 -0.000001477 0.000001474 13 6 -0.000000060 0.000000348 0.000000477 14 6 -0.000000006 0.000001038 -0.000002708 15 6 0.000000435 -0.000001277 -0.000001783 16 6 0.000000134 -0.000000825 0.000000209 17 6 -0.000000467 0.000001895 0.000000584 18 6 0.000000409 -0.000001101 -0.000001738 19 6 0.000000120 -0.000000617 0.000000221 20 6 -0.000000514 0.000002289 0.000000744 21 6 0.000000020 -0.000002072 0.000003904 22 6 0.000000670 -0.000002828 -0.000002023 23 6 -0.000000251 0.000000935 0.000000520 24 6 0.000000150 -0.000000320 -0.000001571 25 6 -0.000000229 -0.000000086 0.000005132 26 6 0.000000263 -0.000001097 -0.000002033 27 6 -0.000000190 0.000001256 -0.000001007 28 6 0.000000149 -0.000000358 -0.000001733 29 6 -0.000000518 0.000002073 -0.000001042 30 6 -0.000000302 0.000001265 -0.000001264 31 6 -0.000000029 0.000002109 -0.000001357 32 1 0.000000357 -0.000001429 -0.000001871 33 1 0.000000208 -0.000001474 0.000001570 34 1 0.000000470 -0.000002582 0.000001039 35 1 -0.000000260 0.000002001 -0.000002408 36 1 -0.000000142 0.000001474 -0.000002700 37 1 0.000000110 0.000000659 -0.000004027 38 1 -0.000000453 0.000001515 0.000001896 39 1 -0.000000647 0.000002932 0.000000814 40 1 0.000000310 -0.000001596 0.000000063 41 1 -0.000000759 0.000003506 0.000001003 42 1 0.000000415 -0.000003168 0.000003517 43 1 0.000000882 -0.000003736 -0.000002032 44 1 -0.000000603 0.000001055 0.000006258 45 1 0.000000653 -0.000002342 -0.000002405 46 1 -0.000000324 0.000001924 -0.000000767 47 1 0.000000363 -0.000000939 -0.000002163 48 1 -0.000000630 0.000003368 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006258 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000077 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= -4.50D-11 DEPred=-1.73D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00267 0.00450 0.00483 0.00619 Eigenvalues --- 0.00931 0.00993 0.01360 0.01493 0.01522 Eigenvalues --- 0.01602 0.01851 0.01976 0.02091 0.02111 Eigenvalues --- 0.02148 0.02154 0.02186 0.02193 0.02199 Eigenvalues --- 0.02204 0.02213 0.02216 0.02239 0.02264 Eigenvalues --- 0.02273 0.02282 0.02304 0.02317 0.02482 Eigenvalues --- 0.02506 0.02741 0.02815 0.02990 0.04104 Eigenvalues --- 0.04903 0.05198 0.05374 0.05637 0.05711 Eigenvalues --- 0.05771 0.05805 0.06470 0.06964 0.07497 Eigenvalues --- 0.07906 0.08431 0.08737 0.09278 0.12322 Eigenvalues --- 0.14389 0.14918 0.15192 0.15971 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16039 0.16051 0.16108 0.16324 0.17292 Eigenvalues --- 0.17734 0.20147 0.20512 0.21174 0.22060 Eigenvalues --- 0.22493 0.22772 0.23111 0.23736 0.24106 Eigenvalues --- 0.24276 0.24693 0.24928 0.25006 0.25195 Eigenvalues --- 0.25553 0.25962 0.26740 0.27024 0.27952 Eigenvalues --- 0.28711 0.29371 0.30493 0.31252 0.32007 Eigenvalues --- 0.32556 0.33742 0.34118 0.34396 0.34567 Eigenvalues --- 0.34576 0.34713 0.35007 0.35087 0.35273 Eigenvalues --- 0.35469 0.35484 0.35562 0.35627 0.35665 Eigenvalues --- 0.35707 0.35887 0.35945 0.36474 0.36711 Eigenvalues --- 0.37460 0.40287 0.41305 0.42281 0.42823 Eigenvalues --- 0.43156 0.43396 0.44450 0.46074 0.46318 Eigenvalues --- 0.46700 0.46951 0.47314 0.47540 0.47709 Eigenvalues --- 0.48156 0.49520 0.50590 0.51489 0.52427 Eigenvalues --- 0.52966 0.53390 0.55591 0.56569 0.60827 Eigenvalues --- 0.63772 0.66096 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.36065304D-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= 1.59817047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63359 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88194 A21 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92745 A22 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95337 A26 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 0.00000 0.00000 2.11552 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11381 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11466 A50 2.12639 -0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 -0.00000 0.00000 0.00000 0.00000 1.92504 A55 2.13964 0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21849 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10964 -0.00000 0.00000 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-1.01989 D11 1.05748 -0.00000 0.00000 -0.00002 -0.00002 1.05745 D12 3.12683 -0.00000 0.00000 -0.00002 -0.00002 3.12680 D13 1.96648 -0.00000 0.00000 -0.00005 -0.00005 1.96642 D14 -2.23935 -0.00000 0.00000 -0.00006 -0.00006 -2.23941 D15 -0.17000 -0.00000 0.00000 -0.00006 -0.00006 -0.17006 D16 -0.01983 -0.00000 0.00000 -0.00001 -0.00001 -0.01984 D17 3.12895 0.00000 0.00000 0.00001 0.00001 3.12895 D18 -3.01907 -0.00000 0.00000 0.00002 0.00002 -3.01904 D19 0.12971 -0.00000 0.00000 0.00004 0.00004 0.12975 D20 -0.00439 -0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14033 -0.00000 0.00000 -0.00001 -0.00001 3.14032 D22 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00053 D23 -3.13488 0.00000 0.00000 -0.00000 -0.00000 -3.13488 D24 -0.00406 0.00000 0.00000 0.00001 0.00001 -0.00405 D25 3.13231 -0.00000 0.00000 -0.00001 -0.00001 3.13230 D26 0.01600 0.00000 0.00000 0.00002 0.00002 0.01602 D27 -3.13318 -0.00000 0.00000 -0.00000 -0.00000 -3.13318 D28 -0.00732 -0.00000 0.00000 -0.00002 -0.00002 -0.00734 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92887 -0.00000 0.00000 -0.00000 -0.00000 -0.92887 D31 1.22448 -0.00000 0.00000 -0.00000 -0.00000 1.22448 D32 -3.00920 -0.00000 0.00000 -0.00000 -0.00000 -3.00920 D33 -2.99495 -0.00000 0.00000 0.00000 0.00000 -2.99495 D34 -0.84160 0.00000 0.00000 0.00000 0.00000 -0.84160 D35 1.20791 -0.00000 0.00000 0.00000 0.00000 1.20791 D36 1.16507 0.00000 0.00000 0.00000 0.00000 1.16507 D37 -2.96476 0.00000 0.00000 -0.00000 -0.00000 -2.96476 D38 -0.91525 -0.00000 0.00000 -0.00000 -0.00000 -0.91526 D39 1.29053 -0.00000 0.00000 0.00000 0.00000 1.29053 D40 -0.78990 -0.00000 0.00000 0.00001 0.00001 -0.78989 D41 -2.90117 0.00000 0.00000 0.00001 0.00001 -2.90116 D42 -2.94490 -0.00000 0.00000 -0.00000 -0.00000 -2.94490 D43 1.25786 -0.00000 0.00000 0.00000 0.00000 1.25786 D44 -0.85342 -0.00000 0.00000 0.00000 0.00000 -0.85341 D45 -0.83210 0.00000 0.00000 0.00000 0.00000 -0.83210 D46 -2.91253 0.00000 0.00000 0.00001 0.00001 -2.91252 D47 1.25938 0.00000 0.00000 0.00001 0.00001 1.25939 D48 -3.04268 0.00000 0.00000 -0.00000 -0.00000 -3.04268 D49 0.10015 -0.00000 0.00000 -0.00001 -0.00001 0.10014 D50 1.18218 -0.00000 0.00000 -0.00001 -0.00001 1.18218 D51 -1.95817 -0.00000 0.00000 -0.00001 -0.00001 -1.95818 D52 -0.93663 0.00000 0.00000 -0.00001 -0.00001 -0.93663 D53 2.20620 0.00000 0.00000 -0.00001 -0.00001 2.20619 D54 1.10610 -0.00000 0.00000 -0.00001 -0.00001 1.10610 D55 -0.99504 -0.00000 0.00000 -0.00001 -0.00001 -0.99505 D56 -3.08736 -0.00000 0.00000 -0.00001 -0.00001 -3.08737 D57 -1.06304 0.00000 0.00000 -0.00000 -0.00000 -1.06305 D58 3.11900 0.00000 0.00000 -0.00000 -0.00000 3.11899 D59 1.02668 0.00000 0.00000 -0.00000 -0.00000 1.02668 D60 -3.12887 -0.00000 0.00000 -0.00001 -0.00001 -3.12888 D61 1.05317 -0.00000 0.00000 -0.00001 -0.00001 1.05316 D62 -1.03915 -0.00000 0.00000 -0.00001 -0.00001 -1.03916 D63 1.86194 -0.00000 0.00000 -0.00001 -0.00001 1.86192 D64 -1.28300 -0.00000 0.00000 0.00001 0.00001 -1.28299 D65 -2.25660 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-0.00000 -0.00000 3.13406 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 0.00000 0.00000 -0.00001 -0.00001 0.00516 D86 -3.12664 0.00000 0.00000 -0.00001 -0.00001 -3.12664 D87 3.13889 -0.00000 0.00000 -0.00001 -0.00001 3.13889 D88 0.00709 -0.00000 0.00000 -0.00001 -0.00001 0.00709 D89 -2.95708 -0.00000 0.00000 -0.00011 -0.00011 -2.95719 D90 0.18459 -0.00000 0.00000 -0.00011 -0.00011 0.18448 D91 0.19267 -0.00000 0.00000 -0.00011 -0.00011 0.19256 D92 -2.94885 -0.00000 0.00000 -0.00011 -0.00011 -2.94896 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 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00069 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13347 0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 0.00000 -0.00001 -0.00001 0.02107 D103 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00805 D104 -3.12058 -0.00000 0.00000 -0.00001 -0.00001 -3.12059 D105 3.13518 -0.00000 0.00000 0.00000 0.00000 3.13518 D106 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 0.00001 0.00001 3.12438 D112 -0.01067 0.00000 0.00000 0.00001 0.00001 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13411 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000439 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-6.840748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757902 -1.550627 2.613055 2 9 0 -3.555489 -0.924497 1.740380 3 9 0 -6.938757 -0.986687 -1.491288 4 8 0 -0.783477 0.306904 -1.221757 5 7 0 -2.203893 2.004654 0.784552 6 7 0 1.569234 -1.036918 0.238645 7 7 0 -1.994725 2.742631 -0.325221 8 7 0 -3.829877 3.466243 0.764773 9 7 0 8.696899 0.780282 -1.731212 10 6 0 -1.506677 -0.179464 -0.116639 11 6 0 -0.867554 -1.537820 0.291025 12 6 0 -1.387837 0.834071 1.047012 13 6 0 -2.976266 -0.397498 -0.489789 14 6 0 -0.783510 -2.491135 -0.903690 15 6 0 0.498758 -1.349483 0.899618 16 6 0 -3.934632 -0.764434 0.453143 17 6 0 -3.420291 -0.237453 -1.803038 18 6 0 2.669151 -0.932637 1.066606 19 6 0 -5.270056 -0.968533 0.152881 20 6 0 -4.752052 -0.433226 -2.158109 21 6 0 -3.306768 2.438535 1.412930 22 6 0 2.416273 -1.173710 2.389628 23 6 0 -5.651823 -0.795499 -1.168933 24 6 0 3.973939 -0.574165 0.479414 25 6 0 -2.993587 3.608010 -0.292574 26 6 0 5.158106 -0.666315 1.223116 27 6 0 4.034344 -0.132109 -0.848497 28 6 0 6.375370 -0.316815 0.660568 29 6 0 5.247159 0.218400 -1.422428 30 6 0 6.421031 0.127717 -0.666438 31 6 0 7.681695 0.489169 -1.256149 32 1 0 -1.519449 -1.969380 1.057717 33 1 0 -0.343522 1.144311 1.131927 34 1 0 -1.718941 0.407350 1.993644 35 1 0 -0.125225 -2.073292 -1.666075 36 1 0 -1.773586 -2.651031 -1.336594 37 1 0 -0.383547 -3.455363 -0.583073 38 1 0 -1.026576 1.241749 -1.341654 39 1 0 -2.695084 0.039494 -2.559111 40 1 0 -5.980300 -1.249095 0.920368 41 1 0 -5.093624 -0.310000 -3.178635 42 1 0 -3.674854 1.985464 2.322985 43 1 0 3.095575 -1.143386 3.228594 44 1 0 -3.115118 4.364792 -1.054154 45 1 0 5.135362 -1.024768 2.246415 46 1 0 3.117503 -0.064977 -1.422045 47 1 0 7.289559 -0.391322 1.238475 48 1 0 5.290836 0.562675 -2.449590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445103 0.000000 3 F 8.740836 4.679108 0.000000 4 O 4.531231 4.239653 6.295514 0.000000 5 N 4.975508 3.364572 6.045371 2.987509 0.000000 6 N 2.561246 5.341407 8.682229 3.077967 4.877054 7 N 5.885787 4.488934 6.301665 2.864204 1.349058 8 N 7.045059 4.506185 5.880777 4.817497 2.186426 9 N 9.345238 12.848316 15.737010 9.505848 11.254129 10 C 3.802583 2.863778 5.661163 1.407430 2.463459 11 C 2.834448 3.114769 6.351369 2.387171 3.818179 12 C 3.569801 2.876115 6.369524 2.406339 1.450895 13 C 4.990127 2.363658 4.129343 2.416668 2.826807 14 C 3.953227 4.138759 6.363623 2.816060 5.007971 15 C 1.744558 4.162260 7.820785 2.981271 4.309036 16 C 5.225247 1.351425 3.585383 3.725968 3.282246 17 C 6.219614 3.611941 3.610837 2.754452 3.633496 18 C 2.535013 6.261005 9.942718 4.323622 5.696823 19 C 6.536633 2.337056 2.342687 4.862692 4.317431 20 C 7.373750 4.107472 2.352158 4.144169 4.592998 21 C 5.820245 3.388077 5.775636 4.225213 1.341434 22 C 1.715279 6.012119 10.129811 5.047050 5.833027 23 C 7.480523 3.588225 1.340397 4.991881 4.852338 24 C 3.981055 7.642320 11.096881 5.128671 6.701420 25 C 7.009129 4.999226 6.173534 4.079861 2.086760 26 C 4.698482 8.732752 12.401803 6.498228 7.843815 27 C 4.972888 8.058271 11.025082 4.852160 6.793247 28 C 6.073751 10.007859 13.503525 7.428409 8.888664 29 C 6.290311 9.423173 12.245552 6.034623 7.973684 30 C 6.755956 10.316534 13.431538 7.228099 8.945255 31 C 8.189652 11.715457 14.696634 8.467203 10.207154 32 H 2.789401 2.388151 6.068938 3.304410 4.041785 33 H 3.266431 3.868709 7.410771 2.536659 2.078903 34 H 3.217468 2.282732 6.429196 3.350222 2.061180 35 H 4.400460 4.968941 6.901846 2.509193 5.191924 36 H 4.818615 3.952704 5.428901 3.121360 5.134182 37 H 3.891807 4.675995 7.063284 3.836994 5.915729 38 H 5.159598 4.537285 6.319984 0.973348 2.547322 39 H 6.418949 4.489454 4.494669 2.348247 3.909373 40 H 6.954098 2.580212 2.608368 5.832393 4.986640 41 H 8.326055 5.190393 2.590282 4.773606 5.423562 42 H 5.677800 2.970110 5.833989 4.872661 2.128585 43 H 2.451418 6.819043 11.090070 6.079145 6.630827 44 H 7.964979 5.998327 6.591634 4.683064 3.127526 45 H 4.424150 8.706148 12.639471 6.988148 8.073358 46 H 4.904784 7.434280 10.098649 3.923780 6.121249 47 H 6.774659 10.869740 14.500036 8.468422 9.801652 48 H 7.116454 9.900757 12.364539 6.202441 8.289146 6 7 8 9 10 6 N 0.000000 7 N 5.225393 0.000000 8 N 7.050224 2.253771 0.000000 9 N 7.614864 10.960768 13.052373 0.000000 10 C 3.212893 2.969906 4.411953 10.375014 0.000000 11 C 2.488289 4.469064 5.834419 10.046980 1.555570 12 C 3.591424 2.427743 3.601603 10.460560 1.547727 13 C 4.647693 3.294073 4.151032 11.797927 1.531820 14 C 2.992505 5.403146 6.895975 10.063058 2.546810 15 C 1.296341 4.946017 6.476610 8.869424 2.534460 16 C 5.514780 4.082720 4.243432 12.911744 2.561603 17 C 5.450044 3.618990 4.525348 12.160068 2.551318 18 C 1.380656 6.098894 7.853573 6.862625 4.405096 19 C 6.840170 4.972838 4.702740 14.201550 3.854646 20 C 6.787307 4.587854 4.959789 13.510334 3.842454 21 C 6.101894 2.198886 1.322851 12.518924 3.526163 22 C 2.315796 6.493461 7.948818 7.761808 4.760192 23 C 7.360926 5.157963 5.022066 14.445936 4.320771 24 C 2.460633 6.875574 8.792376 5.387740 5.527044 25 C 6.532755 1.321995 1.355530 12.113348 4.072691 26 C 3.739857 8.073490 9.903128 4.831538 6.815519 27 C 2.842064 6.699822 8.797542 4.832293 5.589345 28 C 4.878064 8.966074 10.884367 3.509092 7.921463 29 C 4.226360 7.747289 9.885592 3.508812 6.890405 30 C 5.071044 8.819249 10.875442 2.595989 7.952685 31 C 6.474992 9.978868 12.060820 1.158047 9.282872 32 H 3.328712 4.933706 5.913534 10.941322 2.140811 33 H 3.035514 2.721098 4.204859 9.489958 2.159682 34 H 3.997252 3.302534 3.914460 11.068124 2.200614 35 H 2.751949 5.337231 7.093653 9.272378 2.809937 36 H 4.032516 5.492119 6.787129 11.025456 2.769147 37 H 3.215192 6.409175 7.848727 10.085307 3.494352 38 H 3.798407 2.055017 4.152578 9.742211 1.936751 39 H 5.212534 3.575992 4.906991 11.446024 2.725055 40 H 7.583220 5.776693 5.184876 15.052223 4.715167 41 H 7.523290 5.202279 5.604242 13.909072 4.717950 42 H 6.401541 3.226319 2.155171 13.074757 3.916590 43 H 3.358697 7.324062 8.676461 7.724959 5.770654 44 H 7.265876 2.101911 2.150992 12.362478 4.910833 45 H 4.092500 8.464322 10.136072 5.635980 7.100369 46 H 2.469756 5.934691 8.094305 5.651523 4.806270 47 H 5.842822 9.922940 11.779094 3.488883 8.902527 48 H 4.861649 7.895857 10.097041 3.487791 7.224930 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530757 3.902236 3.059871 0.000000 15 C 1.507536 2.889442 3.861673 2.489880 0.000000 16 C 3.167235 3.064974 1.393638 3.840841 4.494060 17 C 3.548594 3.660849 1.395491 3.583368 4.888753 18 C 3.670975 4.425019 5.880432 4.269878 2.216360 19 C 4.441306 4.372697 2.449608 4.854252 5.829405 20 C 4.723103 4.816304 2.436798 4.643046 6.144935 21 C 4.797898 2.527943 3.431129 6.002933 5.393940 22 C 3.914107 4.506113 6.162226 4.777046 2.434726 23 C 5.056851 5.074198 2.788951 5.161977 6.512714 24 C 4.940059 5.572606 7.019681 5.312351 3.585327 25 C 5.598229 3.473854 4.010397 6.515940 6.180172 26 C 6.159293 6.718001 8.317110 6.569329 4.720264 27 C 5.225241 5.824647 7.024796 5.364679 4.127744 28 C 7.354412 7.857561 9.422470 7.643569 5.971442 29 C 6.588623 7.106361 8.299029 6.631715 5.513390 30 C 7.537521 8.025788 9.413621 7.669426 6.301426 31 C 8.921440 9.363755 10.722202 8.981433 7.721564 32 H 1.095001 2.806559 2.643465 2.158924 2.117174 33 H 2.859292 1.092727 3.455210 4.189725 2.642425 34 H 2.721664 1.089878 2.897600 4.203664 3.033405 35 H 2.160561 4.172264 3.510039 1.090488 2.737888 36 H 2.170086 4.239849 2.691084 1.092347 3.443576 37 H 2.162240 4.697342 4.010167 1.092017 2.722420 38 H 3.227527 2.449986 2.685906 3.766340 3.750256 39 H 3.735112 3.917188 2.133569 3.577516 4.908430 40 H 5.159419 5.044436 3.426073 5.645925 6.479869 41 H 5.604083 5.735665 3.423559 5.339458 6.999101 42 H 4.941997 2.860815 3.752097 6.229868 5.528733 43 H 4.948867 5.363826 7.158909 5.825762 3.494290 44 H 6.457699 4.456948 4.797623 7.243119 7.037773 45 H 6.334175 6.888104 8.583635 6.863414 4.839153 46 H 4.580890 5.215613 6.173629 4.623077 3.727988 47 H 8.291599 8.765583 10.410288 8.612348 6.866431 48 H 7.060370 7.543511 8.550306 6.972320 6.151224 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634349 6.767528 0.000000 19 C 1.383897 2.789575 7.991695 0.000000 20 C 2.756177 1.392117 8.106938 2.428078 0.000000 21 C 3.402119 4.185241 6.869960 4.129204 4.805015 22 C 6.652179 7.247103 1.368375 8.007796 8.521450 23 C 2.362380 2.386051 8.617137 1.386679 1.385388 24 C 7.910904 7.745812 1.475049 9.258164 9.116979 25 C 4.534305 4.153452 7.384541 5.130837 4.785813 26 C 9.125808 9.106614 2.508051 10.487293 10.473693 27 C 8.099302 7.516238 2.484395 9.395437 8.888561 28 C 10.321799 10.101021 3.778910 11.674692 11.479460 29 C 9.422793 8.687771 3.763815 10.700572 10.047391 30 C 10.454146 9.913467 4.266661 11.770921 11.286165 31 C 11.808143 11.139172 5.704587 13.109467 12.500496 32 H 2.765957 3.846647 4.315006 3.985910 4.811552 33 H 4.123121 4.470995 3.659806 5.449163 5.722595 34 H 2.942025 4.210125 4.680846 4.229879 5.209931 35 H 4.551459 3.774457 4.071508 5.567620 4.933502 36 H 3.381202 2.958812 5.335369 4.156278 3.803263 37 H 4.574391 4.589670 4.290053 5.532082 5.540567 38 H 3.962683 2.851453 4.917933 5.012594 4.165490 39 H 3.355063 1.083638 6.547204 3.873177 2.148344 40 H 2.153590 3.872209 8.656473 1.082680 3.413394 41 H 3.839216 2.167389 8.869635 3.400558 1.083203 42 H 3.335527 4.693637 7.095083 3.997514 5.204866 43 H 7.567731 8.282182 2.213694 8.914840 9.544954 44 H 5.408558 4.672753 8.125155 5.877503 5.188376 45 H 9.249238 9.498270 2.735440 10.614084 10.840236 46 H 7.330633 6.551157 2.673431 8.581839 7.912477 47 H 11.257816 11.134423 4.655183 12.619652 12.511552 48 H 9.761985 8.771658 4.633878 10.984075 10.096355 21 22 23 24 25 21 C 0.000000 22 C 6.837795 0.000000 23 C 4.756497 8.826130 0.000000 24 C 7.934514 2.536670 9.768384 0.000000 25 C 2.091530 7.702314 5.217769 8.162902 0.000000 26 C 9.018326 3.022556 11.072179 1.401369 9.328305 27 C 8.100259 3.766768 9.714145 1.400860 7.980561 28 C 10.094642 4.404358 12.174957 2.421966 10.202455 29 C 9.281052 4.948096 10.948976 2.422034 8.981978 30 C 10.212430 5.203013 12.118525 2.791751 10.044265 31 C 11.474769 6.616760 13.395547 4.229693 11.163211 32 H 4.769737 4.230482 4.838645 5.697224 5.924833 33 H 3.245736 3.817264 6.102039 4.692484 3.888683 34 H 2.642751 4.444834 5.188092 5.972031 4.134699 35 H 6.321318 4.870029 5.694137 4.863501 6.510852 36 H 5.984497 5.798459 4.302538 6.375366 6.461732 37 H 6.875120 4.677808 5.930670 5.330841 7.535777 38 H 3.770849 5.622287 5.056987 5.623076 3.250983 39 H 4.680455 7.217191 3.372256 7.354256 4.237994 40 H 4.581375 8.524485 2.163059 9.986833 5.829507 41 H 5.641787 9.388829 2.141541 9.781197 5.300029 42 H 1.081185 6.861971 4.882177 8.273723 3.152448 43 H 7.557565 1.079923 9.796747 2.941688 8.488362 44 H 3.135873 8.551662 5.751230 8.774956 1.080506 45 H 9.162899 2.726928 11.317267 2.161999 9.694788 46 H 7.454925 4.031112 8.803341 2.146695 7.218861 47 H 10.969078 5.068155 13.169599 3.406309 11.139204 48 H 9.610240 5.890346 11.100744 3.406712 9.086168 26 27 28 29 30 26 C 0.000000 27 C 2.416567 0.000000 28 C 1.385765 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407681 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455584 2.455183 1.437942 32 H 6.805517 6.152547 8.075696 7.531566 8.391766 33 H 5.792633 4.971624 6.892067 6.215928 7.072960 34 H 7.002874 6.439649 8.235252 7.760915 8.568161 35 H 6.183898 4.662472 7.124339 5.845830 6.978337 36 H 7.651115 6.349430 8.708772 7.584976 8.678842 37 H 6.461504 5.534640 7.555137 6.775390 7.690754 38 H 6.961972 5.267220 7.824757 6.357164 7.560677 39 H 8.745056 6.945564 9.631533 8.025166 9.310937 40 H 11.157749 10.230818 12.393515 11.562788 12.578020 41 H 11.162453 9.422367 12.094518 10.502156 11.793643 42 H 9.287778 8.600823 10.443712 9.836308 10.691809 43 H 2.916088 4.304258 4.246767 5.302431 5.276896 44 H 9.947071 8.448622 10.720404 9.341085 10.442283 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394487 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084098 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800993 0.000000 33 H 8.398584 3.329171 0.000000 34 H 9.946849 2.562147 1.782539 0.000000 35 H 8.226921 3.061650 4.269594 4.699687 0.000000 36 H 9.963416 2.502391 4.747978 4.521854 1.777479 37 H 9.003360 2.488094 4.909158 4.831491 1.774752 38 H 8.741148 4.038719 2.568007 3.507107 3.450678 39 H 10.467925 4.301062 4.513781 4.670733 3.444642 40 H 13.943058 4.520716 6.127513 4.696265 6.453750 41 H 12.943856 5.785754 6.577190 6.217358 5.484709 42 H 12.000846 4.678404 3.636472 2.534661 6.707158 43 H 6.618960 5.166567 4.632166 5.206674 5.932626 44 H 11.473117 6.864976 4.778304 5.186495 7.124804 45 H 4.587349 6.825818 5.997096 7.006877 6.639334 46 H 4.600700 5.592610 4.468092 5.939799 3.822063 47 H 2.674356 8.951064 7.786748 9.075309 8.139070 48 H 2.673183 8.067991 6.701609 8.300809 6.074203 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963809 4.801228 0.000000 39 H 3.095583 4.632705 2.389882 0.000000 40 H 4.975515 6.200935 5.988357 4.955792 0.000000 41 H 4.460516 6.230175 4.724754 2.501790 4.297664 42 H 6.205194 6.991458 4.582147 5.346177 4.212457 43 H 6.842708 5.654939 6.600619 8.272150 9.365393 44 H 7.148514 8.296880 3.768031 4.598861 6.604826 45 H 7.950864 6.661243 7.482033 9.248871 11.196725 46 H 5.533329 4.945295 4.345962 5.923681 9.468846 47 H 9.689059 8.460671 8.859012 10.691134 13.301358 48 H 7.840454 7.199107 6.449680 8.003789 11.902842 41 42 43 44 45 41 H 0.000000 42 H 6.127797 0.000000 43 H 10.431208 7.513225 0.000000 44 H 5.502871 4.168882 9.341020 0.000000 45 H 11.600613 9.310600 2.267041 10.392859 0.000000 46 H 8.400492 8.022822 4.774085 7.655309 4.295410 47 H 13.147650 11.271363 4.702730 11.667650 2.461252 48 H 10.446535 10.255994 6.322308 9.330777 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617391 0.0598213 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6647378280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= 0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3308. 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 3.33D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2631 2174. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000442 -0.000003860 -0.000002622 2 9 0.000000294 -0.000002342 -0.000000209 3 9 -0.000000599 0.000001167 0.000000531 4 8 -0.000000513 0.000001311 0.000000246 5 7 -0.000000846 -0.000001109 0.000002830 6 7 0.000000320 -0.000000812 -0.000001128 7 7 -0.000000681 -0.000001050 0.000002921 8 7 -0.000001175 -0.000002463 0.000003826 9 7 -0.000000712 0.000002475 -0.000001053 10 6 0.000000606 -0.000000210 0.000000758 11 6 0.000000130 -0.000000178 -0.000001453 12 6 0.000000399 -0.000000867 0.000001364 13 6 -0.000000613 0.000000300 -0.000000420 14 6 -0.000000073 0.000000699 -0.000002894 15 6 0.000000376 -0.000000237 -0.000001347 16 6 0.000000545 -0.000001005 0.000000729 17 6 -0.000000306 0.000002027 0.000000875 18 6 -0.000000108 -0.000001160 -0.000001878 19 6 -0.000000238 -0.000000552 -0.000000183 20 6 -0.000000735 0.000002101 0.000000677 21 6 0.000001886 -0.000001308 0.000004725 22 6 0.000001037 -0.000002244 -0.000001483 23 6 0.000000309 0.000001167 0.000000745 24 6 0.000000423 -0.000000501 -0.000001519 25 6 0.000000575 0.000001723 0.000007341 26 6 0.000000696 -0.000000901 -0.000002172 27 6 -0.000000305 0.000001514 -0.000001457 28 6 -0.000000343 -0.000000520 -0.000001745 29 6 -0.000000191 0.000001960 -0.000000479 30 6 0.000000068 0.000001280 -0.000001679 31 6 -0.000000348 0.000002466 -0.000001214 32 1 0.000000542 -0.000001564 -0.000001894 33 1 0.000000115 -0.000001316 0.000001833 34 1 0.000000260 -0.000002683 0.000000910 35 1 -0.000000266 0.000002068 -0.000002330 36 1 -0.000000192 0.000001516 -0.000002737 37 1 0.000000061 0.000000684 -0.000004097 38 1 -0.000000432 0.000001656 0.000001978 39 1 -0.000000504 0.000002923 0.000000957 40 1 0.000000445 -0.000001630 0.000000213 41 1 -0.000000781 0.000003482 0.000000992 42 1 0.000000115 -0.000003103 0.000003384 43 1 0.000001048 -0.000003675 -0.000002191 44 1 -0.000000695 0.000000929 0.000006150 45 1 0.000000585 -0.000002496 -0.000002282 46 1 -0.000000276 0.000001968 -0.000000752 47 1 0.000000371 -0.000001032 -0.000002129 48 1 -0.000000716 0.000003402 -0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007341 RMS 0.000001768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001247 RMS 0.000000202 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 154 169 185 228 250 DE= 9.78D-11 DEPred=-6.84D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 2.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21188 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-6.60896773D-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= 2.32855271D-03 Quartic linear search produced a step of -0.80405. Iteration 1 RMS(Cart)= 0.00005018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 -0.00000 0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63359 0.00000 0.00000 -0.00000 0.00000 2.63360 R25 2.63710 -0.00000 -0.00000 0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 0.00000 -0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 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 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 -0.00000 0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 -0.00000 0.00000 1.56114 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 -0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 -0.00000 0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 -0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 -0.00000 0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 0.00000 1.92117 A13 1.91104 -0.00000 -0.00000 0.00000 -0.00000 1.91104 A14 1.92839 -0.00000 -0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 -0.00000 0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 -0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 -0.00000 0.00000 -0.00000 1.91103 A20 1.88194 -0.00000 -0.00000 0.00000 -0.00000 1.88193 A21 1.92745 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 -0.00000 -0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 -0.00000 0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11552 -0.00000 -0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 -0.00000 0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 -0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 0.00000 1.98878 A37 2.11382 -0.00000 -0.00000 0.00000 -0.00000 2.11381 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 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2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25226 -0.00000 -0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 -0.00000 0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 -0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 -0.00000 0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 -0.00000 0.00000 2.08539 A65 2.07988 0.00000 0.00000 -0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 -0.00000 0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 0.00000 2.15754 A69 2.10626 0.00000 -0.00000 0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 -0.00000 0.00000 -0.00000 2.09990 A71 2.07695 0.00000 0.00000 -0.00000 0.00000 2.07696 A72 2.10572 -0.00000 -0.00000 0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 -0.00000 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0.00000 -3.13943 D119 3.13411 -0.00000 -0.00000 0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 -0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 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 0.000311 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-6.279909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757905 -1.550607 2.613063 2 9 0 -3.555496 -0.924490 1.740383 3 9 0 -6.938756 -0.986726 -1.491292 4 8 0 -0.783483 0.306895 -1.221765 5 7 0 -2.203906 2.004659 0.784527 6 7 0 1.569235 -1.036913 0.238650 7 7 0 -1.994749 2.742618 -0.325259 8 7 0 -3.829855 3.466286 0.764775 9 7 0 8.696904 0.780275 -1.731209 10 6 0 -1.506681 -0.179466 -0.116642 11 6 0 -0.867554 -1.537816 0.291035 12 6 0 -1.387849 0.834079 1.047000 13 6 0 -2.976270 -0.397510 -0.489791 14 6 0 -0.783509 -2.491143 -0.903671 15 6 0 0.498759 -1.349470 0.899625 16 6 0 -3.934636 -0.764440 0.453143 17 6 0 -3.420293 -0.237481 -1.803043 18 6 0 2.669152 -0.932627 1.066609 19 6 0 -5.270059 -0.968546 0.152880 20 6 0 -4.752052 -0.433263 -2.158115 21 6 0 -3.306749 2.438576 1.412934 22 6 0 2.416276 -1.173686 2.389634 23 6 0 -5.651823 -0.795528 -1.168936 24 6 0 3.973941 -0.574161 0.479415 25 6 0 -2.993586 3.608025 -0.292591 26 6 0 5.158118 -0.666403 1.223089 27 6 0 4.034335 -0.132016 -0.848467 28 6 0 6.375383 -0.316904 0.660542 29 6 0 5.247152 0.218491 -1.422396 30 6 0 6.421035 0.127718 -0.666434 31 6 0 7.681699 0.489167 -1.256145 32 1 0 -1.519445 -1.969371 1.057732 33 1 0 -0.343536 1.144321 1.131924 34 1 0 -1.718962 0.407363 1.993631 35 1 0 -0.125220 -2.073307 -1.666057 36 1 0 -1.773583 -2.651041 -1.336576 37 1 0 -0.383548 -3.455369 -0.583045 38 1 0 -1.026588 1.241737 -1.341669 39 1 0 -2.695084 0.039462 -2.559115 40 1 0 -5.980302 -1.249104 0.920369 41 1 0 -5.093623 -0.310049 -3.178643 42 1 0 -3.674826 1.985524 2.323002 43 1 0 3.095580 -1.143349 3.228597 44 1 0 -3.115121 4.364800 -1.054178 45 1 0 5.135380 -1.024932 2.246361 46 1 0 3.117486 -0.064815 -1.421994 47 1 0 7.289581 -0.391483 1.238427 48 1 0 5.290821 0.562835 -2.449535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445112 0.000000 3 F 8.740840 4.679107 0.000000 4 O 4.531235 4.239656 6.295513 0.000000 5 N 4.975518 3.364575 6.045374 2.987509 0.000000 6 N 2.561245 5.341415 8.682231 3.077972 4.877062 7 N 5.885798 4.488929 6.301654 2.864199 1.349057 8 N 7.045064 4.506217 5.880852 4.817517 2.186425 9 N 9.345235 12.848326 15.737017 9.505859 11.254141 10 C 3.802586 2.863781 5.661164 1.407430 2.463459 11 C 2.834447 3.114773 6.351369 2.387172 3.818180 12 C 3.569810 2.876115 6.369523 2.406341 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826809 14 C 3.953224 4.138760 6.363618 2.816061 5.007971 15 C 1.744557 4.162267 7.820786 2.981272 4.309040 16 C 5.225251 1.351425 3.585384 3.725969 3.282247 17 C 6.219616 3.611942 3.610837 2.754450 3.633497 18 C 2.535012 6.261013 9.942720 4.323628 5.696833 19 C 6.536638 2.337056 2.342687 4.862691 4.317432 20 C 7.373752 4.107473 2.352159 4.144168 4.593001 21 C 5.820249 3.388113 5.775698 4.225231 1.341433 22 C 1.715280 6.012128 10.129815 5.047056 5.833037 23 C 7.480526 3.588225 1.340398 4.991880 4.852340 24 C 3.981054 7.642329 11.096884 5.128679 6.701432 25 C 7.009137 4.999242 6.173572 4.079875 2.086759 26 C 4.698481 8.732770 12.401808 6.498249 7.843870 27 C 4.972885 8.058269 11.025084 4.852151 6.793210 28 C 6.073749 10.007876 13.503531 7.428430 8.888714 29 C 6.290308 9.423173 12.245556 6.034619 7.973654 30 C 6.755954 10.316544 13.431544 7.228110 8.945267 31 C 8.189650 11.715466 14.696641 8.467213 10.207166 32 H 2.789397 2.388156 6.068941 3.304411 4.041786 33 H 3.266433 3.868706 7.410773 2.536669 2.078904 34 H 3.217485 2.282723 6.429185 3.350222 2.061178 35 H 4.400454 4.968944 6.901845 2.509196 5.191927 36 H 4.818613 3.952704 5.428894 3.121356 5.134179 37 H 3.891804 4.675994 7.063276 3.836996 5.915730 38 H 5.159603 4.537286 6.319982 0.973348 2.547320 39 H 6.418946 4.489454 4.494670 2.348243 3.909373 40 H 6.954102 2.580209 2.608369 5.832392 4.986641 41 H 8.326056 5.190393 2.590282 4.773604 5.423565 42 H 5.677804 2.970163 5.834068 4.872682 2.128586 43 H 2.451421 6.819053 11.090076 6.079149 6.630836 44 H 7.964987 5.998340 6.591667 4.683077 3.127525 45 H 4.424149 8.706172 12.639473 6.988176 8.073444 46 H 4.904782 7.434269 10.098650 3.923750 6.121166 47 H 6.774658 10.869763 14.500043 8.468449 9.801725 48 H 7.116451 9.900751 12.364543 6.202426 8.289086 6 7 8 9 10 6 N 0.000000 7 N 5.225403 0.000000 8 N 7.050233 2.253771 0.000000 9 N 7.614866 10.960790 13.052367 0.000000 10 C 3.212897 2.969900 4.411977 10.375022 0.000000 11 C 2.488290 4.469060 5.834440 10.046983 1.555570 12 C 3.591433 2.427744 3.601604 10.460573 1.547726 13 C 4.647697 3.294064 4.151079 11.797936 1.531821 14 C 2.992505 5.403140 6.896006 10.063062 2.546810 15 C 1.296341 4.946019 6.476618 8.869424 2.534461 16 C 5.514785 4.082710 4.243481 12.911752 2.561604 17 C 5.450045 3.618979 4.525407 12.160076 2.551318 18 C 1.380655 6.098909 7.853574 6.862624 4.405100 19 C 6.840174 4.972828 4.702801 14.201557 3.854647 20 C 6.787308 4.587843 4.959860 13.510342 3.842455 21 C 6.101901 2.198886 1.322852 12.518917 3.526187 22 C 2.315797 6.493475 7.948815 7.761804 4.760197 23 C 7.360928 5.157951 5.022137 14.445944 4.320771 24 C 2.460633 6.875593 8.792376 5.387740 5.527050 25 C 6.532765 1.321996 1.355529 12.113354 4.072707 26 C 3.739850 8.073556 9.903173 4.831538 6.815536 27 C 2.842073 6.699785 8.797489 4.832293 5.589336 28 C 4.878059 8.966136 10.884405 3.509093 7.921479 29 C 4.226367 7.747261 9.885542 3.508811 6.890400 30 C 5.071045 8.819270 10.875437 2.595989 7.952692 31 C 6.474993 9.978889 12.060814 1.158047 9.282880 32 H 3.328712 4.933702 5.913559 10.941323 2.140812 33 H 3.035526 2.721110 4.204847 9.489974 2.159684 34 H 3.997266 3.302533 3.914456 11.068142 2.200610 35 H 2.751945 5.337229 7.093684 9.272381 2.809938 36 H 4.032515 5.492106 6.787165 11.025460 2.769144 37 H 3.215194 6.409170 7.848755 10.085315 3.494352 38 H 3.798415 2.055011 4.152593 9.742227 1.936751 39 H 5.212532 3.575980 4.907043 11.446031 2.725052 40 H 7.583223 5.776683 5.184933 15.052229 4.715167 41 H 7.523291 5.202268 5.604316 13.909080 4.717951 42 H 6.401549 3.226319 2.155171 13.074745 3.916618 43 H 3.358696 7.324075 8.676451 7.724949 5.770658 44 H 7.265886 2.101911 2.150991 12.362488 4.910846 45 H 4.092486 8.464420 10.136152 5.635982 7.100392 46 H 2.469776 5.934598 8.094207 5.651522 4.806247 47 H 5.842815 9.923028 11.779159 3.488884 8.902549 48 H 4.861660 7.895792 10.096957 3.487790 7.224917 11 12 13 14 15 11 C 0.000000 12 C 2.543241 0.000000 13 C 2.521244 2.530142 0.000000 14 C 1.530758 3.902236 3.059869 0.000000 15 C 1.507536 2.889446 3.861675 2.489881 0.000000 16 C 3.167236 3.064972 1.393639 3.840840 4.494063 17 C 3.548593 3.660848 1.395491 3.583363 4.888752 18 C 3.670975 4.425030 5.880436 4.269876 2.216359 19 C 4.441307 4.372695 2.449608 4.854249 5.829407 20 C 4.723103 4.816303 2.436798 4.643041 6.144935 21 C 4.797919 2.527943 3.431175 6.002960 5.393948 22 C 3.914108 4.506124 6.162231 4.777046 2.434727 23 C 5.056851 5.074197 2.788950 5.161973 6.512715 24 C 4.940059 5.572619 7.019686 5.312351 3.585327 25 C 5.598242 3.473855 4.010424 6.515959 6.180179 26 C 6.159286 6.718046 8.317123 6.569301 4.720258 27 C 5.225252 5.824622 7.024794 5.364713 4.127750 28 C 7.354407 7.857601 9.422483 7.643547 5.971438 29 C 6.588633 7.106342 8.299029 6.631746 5.513395 30 C 7.537524 8.025800 9.413629 7.669430 6.301427 31 C 8.921443 9.363767 10.722210 8.981438 7.721564 32 H 1.095001 2.806557 2.643466 2.158924 2.117173 33 H 2.859292 1.092727 3.455213 4.189729 2.642427 34 H 2.721663 1.089878 2.897590 4.203662 3.033414 35 H 2.160560 4.172266 3.510040 1.090488 2.737886 36 H 2.170087 4.239845 2.691078 1.092347 3.443577 37 H 2.162241 4.697343 4.010163 1.092017 2.722423 38 H 3.227527 2.449987 2.685906 3.766341 3.750259 39 H 3.735108 3.917186 2.133568 3.577510 4.908426 40 H 5.159419 5.044433 3.426072 5.645923 6.479871 41 H 5.604082 5.735664 3.423559 5.339452 6.999100 42 H 4.942023 2.860816 3.752151 6.229902 5.528743 43 H 4.948869 5.363835 7.158914 5.825763 3.494292 44 H 6.457711 4.456950 4.797645 7.243136 7.037780 45 H 6.334159 6.888172 8.583651 6.863361 4.839141 46 H 4.580910 5.215552 6.173617 4.623147 3.728000 47 H 8.291590 8.765640 10.410306 8.612312 6.866425 48 H 7.060385 7.543472 8.550301 6.972371 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634353 6.767530 0.000000 19 C 1.383897 2.789575 7.991700 0.000000 20 C 2.756178 1.392117 8.106940 2.428078 0.000000 21 C 3.402168 4.185292 6.869960 4.129262 4.805075 22 C 6.652184 7.247106 1.368375 8.007802 8.521453 23 C 2.362380 2.386050 8.617139 1.386679 1.385388 24 C 7.910909 7.745815 1.475049 9.258169 9.116982 25 C 4.534329 4.153488 7.384548 5.130866 4.785854 26 C 9.125821 9.106623 2.508050 10.487303 10.473698 27 C 8.099300 7.516237 2.484395 9.395437 8.888561 28 C 10.321812 10.101031 3.778909 11.674703 11.479468 29 C 9.422793 8.687773 3.763814 10.700574 10.047395 30 C 10.454153 9.913474 4.266661 11.770928 11.286172 31 C 11.808151 11.139180 5.704586 13.109474 12.500503 32 H 2.765960 3.846647 4.315005 3.985914 4.811553 33 H 4.123120 4.471000 3.659818 5.449162 5.722600 34 H 2.942012 4.210116 4.680864 4.229867 5.209921 35 H 4.551461 3.774457 4.071502 5.567620 4.933501 36 H 3.381199 2.958803 5.335367 4.156274 3.803253 37 H 4.574387 4.589664 4.290054 5.532076 5.540559 38 H 3.962681 2.851451 4.917942 5.012592 4.165488 39 H 3.355063 1.083638 6.547202 3.873177 2.148345 40 H 2.153589 3.872209 8.656477 1.082680 3.413394 41 H 3.839217 2.167389 8.869636 3.400558 1.083203 42 H 3.335592 4.693696 7.095082 3.997591 5.204936 43 H 7.567738 8.282185 2.213693 8.914847 9.544957 44 H 5.408578 4.672784 8.125163 5.877527 5.188413 45 H 9.249253 9.498278 2.735437 10.614095 10.840240 46 H 7.330623 6.551150 2.673433 8.581834 7.912474 47 H 11.257833 11.134435 4.655182 12.619666 12.511561 48 H 9.761980 8.771656 4.633878 10.984074 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837792 0.000000 23 C 4.756559 8.826134 0.000000 24 C 7.934513 2.536669 9.768388 0.000000 25 C 2.091530 7.702318 5.217805 8.162911 0.000000 26 C 9.018365 3.022559 11.072186 1.401369 9.328360 27 C 8.100210 3.766761 9.714145 1.400860 7.980513 28 C 10.094675 4.404358 12.174965 2.421965 10.202506 29 C 9.281007 4.948089 10.948979 2.422034 8.981936 30 C 10.212425 5.203009 12.118531 2.791751 10.044271 31 C 11.474762 6.616756 13.395554 4.229693 11.163218 32 H 4.769760 4.230481 4.838647 5.697223 5.924847 33 H 3.245720 3.817270 6.102040 4.692500 3.888682 34 H 2.642745 4.444854 5.188080 5.972050 4.134697 35 H 6.321345 4.870025 5.694136 4.863498 6.510873 36 H 5.984530 5.798459 4.302531 6.375365 6.461750 37 H 6.875145 4.677810 5.930661 5.330843 7.535795 38 H 3.770862 5.622295 5.056985 5.623088 3.250995 39 H 4.680497 7.217190 3.372257 7.354256 4.238028 40 H 4.581428 8.524490 2.163060 9.986838 5.829532 41 H 5.641846 9.388831 2.141541 9.781199 5.300071 42 H 1.081185 6.861965 4.882254 8.273719 3.152447 43 H 7.557555 1.079923 9.796752 2.941683 8.488361 44 H 3.135873 8.551667 5.751262 8.774966 1.080506 45 H 9.162971 2.726937 11.317272 2.161998 9.694879 46 H 7.454836 4.031104 8.803338 2.146696 7.218761 47 H 10.969134 5.068158 13.169609 3.406309 11.139282 48 H 9.610166 5.890337 11.100745 3.406711 9.086088 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428618 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152556 8.075687 7.531574 8.391767 33 H 5.792687 4.971593 6.892115 6.215907 7.072976 34 H 7.002924 6.439634 8.235297 7.760906 8.568180 35 H 6.183867 4.662507 7.124315 5.845861 6.978339 36 H 7.651088 6.349461 8.708750 7.585005 8.678845 37 H 6.461464 5.534692 7.555106 6.775436 7.690761 38 H 6.962009 5.267199 7.824793 6.357150 7.560692 39 H 8.745061 6.945560 9.631540 8.025166 9.310942 40 H 11.157758 10.230817 12.393525 11.562789 12.578026 41 H 11.162456 9.422369 12.094523 10.502161 11.793650 42 H 9.287810 8.600777 10.443737 9.836264 10.691799 43 H 2.916094 4.304243 4.246767 5.302415 5.276887 44 H 9.947132 8.448574 10.720461 9.341042 10.442293 45 H 1.084503 3.404051 2.133948 3.875355 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409223 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800994 0.000000 33 H 8.398600 3.329166 0.000000 34 H 9.946867 2.562143 1.782539 0.000000 35 H 8.226924 3.061649 4.269601 4.699687 0.000000 36 H 9.963419 2.502394 4.747979 4.521847 1.777480 37 H 9.003368 2.488092 4.909162 4.831489 1.774752 38 H 8.741163 4.038719 2.568018 3.507106 3.450682 39 H 10.467931 4.301060 4.513786 4.670724 3.444640 40 H 13.943065 4.520718 6.127509 4.696252 6.453750 41 H 12.943863 5.785756 6.577196 6.217349 5.484708 42 H 12.000834 4.678436 3.636452 2.534656 6.707190 43 H 6.618950 5.166568 4.632169 5.206694 5.932623 44 H 11.473127 6.864988 4.778306 5.186492 7.124824 45 H 4.587350 6.825797 5.997179 7.006950 6.639279 46 H 4.600700 5.592630 4.468017 5.939754 3.822140 47 H 2.674357 8.951051 7.786816 9.075370 8.139031 48 H 2.673183 8.068006 6.701563 8.300781 6.074256 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963805 4.801231 0.000000 39 H 3.095572 4.632698 2.389878 0.000000 40 H 4.975511 6.200928 5.988355 4.955792 0.000000 41 H 4.460506 6.230166 4.724753 2.501792 4.297665 42 H 6.205237 6.991490 4.582161 5.346225 4.212531 43 H 6.842711 5.654943 6.600624 8.272148 9.365400 44 H 7.148530 8.296896 3.768042 4.598893 6.604848 45 H 7.950814 6.661166 7.482086 9.248876 11.196736 46 H 5.533391 4.945395 4.345904 5.923672 9.468841 47 H 9.689024 8.460618 8.859061 10.691144 13.301370 48 H 7.840502 7.199181 6.449645 8.003786 11.902839 41 42 43 44 45 41 H 0.000000 42 H 6.127866 0.000000 43 H 10.431210 7.513211 0.000000 44 H 5.502911 4.168881 9.341021 0.000000 45 H 11.600614 9.310663 2.267068 10.392956 0.000000 46 H 8.400492 8.022742 4.774067 7.655205 4.295411 47 H 13.147656 11.271410 4.702736 11.667737 2.461254 48 H 10.446540 10.255924 6.322289 9.330692 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484587 4.301957 0.000000 Symmetry turned off 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 0.0617390 0.0598212 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6624876853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-100102.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000000 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 494. 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 3.33D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1344 232. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000000827 -0.000003130 -0.000002014 2 9 0.000000463 -0.000002382 -0.000000118 3 9 -0.000000346 0.000001223 0.000000598 4 8 -0.000000342 0.000001353 0.000000673 5 7 0.000000001 -0.000000978 0.000003415 6 7 0.000000078 -0.000000180 -0.000001630 7 7 -0.000000282 0.000000159 0.000003880 8 7 -0.000000136 -0.000001522 0.000005252 9 7 -0.000000496 0.000002635 -0.000001124 10 6 -0.000000046 -0.000000062 0.000000240 11 6 0.000000189 -0.000000519 -0.000001634 12 6 0.000000123 -0.000001397 0.000001470 13 6 -0.000000142 0.000000335 0.000000241 14 6 -0.000000070 0.000001083 -0.000002740 15 6 0.000000320 -0.000001018 -0.000001586 16 6 0.000000217 -0.000000908 0.000000062 17 6 -0.000000310 0.000001957 0.000000844 18 6 0.000000216 -0.000001119 -0.000001640 19 6 0.000000144 -0.000000604 0.000000275 20 6 -0.000000524 0.000002240 0.000000723 21 6 0.000000230 -0.000002007 0.000003847 22 6 0.000000695 -0.000002822 -0.000001807 23 6 -0.000000211 0.000001023 0.000000584 24 6 0.000000228 -0.000000311 -0.000001572 25 6 -0.000000309 0.000000350 0.000005341 26 6 0.000000469 -0.000001021 -0.000001918 27 6 -0.000000175 0.000001294 -0.000001220 28 6 0.000000181 -0.000000317 -0.000002024 29 6 -0.000000199 0.000002108 -0.000000853 30 6 -0.000000145 0.000001245 -0.000001377 31 6 -0.000000531 0.000002182 -0.000001098 32 1 0.000000431 -0.000001453 -0.000001949 33 1 0.000000195 -0.000001384 0.000001570 34 1 0.000000488 -0.000002561 0.000001039 35 1 -0.000000277 0.000002009 -0.000002398 36 1 -0.000000138 0.000001485 -0.000002699 37 1 0.000000115 0.000000660 -0.000004035 38 1 -0.000000412 0.000001547 0.000001875 39 1 -0.000000670 0.000002891 0.000000823 40 1 0.000000316 -0.000001610 0.000000060 41 1 -0.000000775 0.000003473 0.000000970 42 1 0.000000459 -0.000003104 0.000003387 43 1 0.000000896 -0.000003781 -0.000002090 44 1 -0.000000607 0.000001028 0.000006203 45 1 0.000000609 -0.000002379 -0.000002401 46 1 -0.000000381 0.000001950 -0.000000752 47 1 0.000000307 -0.000000994 -0.000002181 48 1 -0.000000673 0.000003333 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001710 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 0.000000064 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= -4.91D-11 DEPred=-6.28D-11 R= 7.82D-01 Trust test= 7.82D-01 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21189 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-9.30795648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32855299D-03 Quartic linear search produced a step of -0.30153. Iteration 1 RMS(Cart)= 0.00004321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 -0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 -0.00000 0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 -0.00000 0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 0.00000 2.06072 R27 2.06424 0.00000 -0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 -0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 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 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 -0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 0.00000 -0.00000 0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 -0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 0.00000 -0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 -0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 -0.00000 0.00000 0.00000 1.94881 A17 1.85776 -0.00000 -0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 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0.00001 0.00001 -0.83210 D46 -2.91253 -0.00000 0.00000 0.00001 0.00001 -2.91252 D47 1.25938 -0.00000 0.00000 0.00001 0.00001 1.25939 D48 -3.04268 -0.00000 -0.00000 0.00001 0.00000 -3.04268 D49 0.10014 -0.00000 -0.00000 0.00001 0.00001 0.10015 D50 1.18218 0.00000 -0.00000 0.00001 0.00001 1.18219 D51 -1.95818 0.00000 -0.00000 0.00001 0.00001 -1.95817 D52 -0.93663 0.00000 -0.00000 0.00001 0.00001 -0.93663 D53 2.20619 0.00000 -0.00000 0.00001 0.00001 2.20620 D54 1.10610 0.00000 -0.00000 -0.00000 -0.00000 1.10610 D55 -0.99504 0.00000 -0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08736 0.00000 -0.00000 -0.00000 -0.00000 -3.08736 D57 -1.06304 -0.00000 -0.00000 -0.00000 -0.00001 -1.06305 D58 3.11900 -0.00000 -0.00000 -0.00000 -0.00001 3.11899 D59 1.02668 -0.00000 -0.00000 -0.00000 -0.00001 1.02667 D60 -3.12887 -0.00000 -0.00000 -0.00000 -0.00001 -3.12888 D61 1.05317 -0.00000 -0.00000 -0.00000 -0.00001 1.05316 D62 -1.03915 -0.00000 -0.00000 -0.00000 -0.00001 -1.03916 D63 1.86193 -0.00000 -0.00000 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0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 -0.00000 -0.00001 -0.00001 -3.13348 D102 0.02108 -0.00000 -0.00000 -0.00000 -0.00001 0.02108 D103 0.00805 -0.00000 -0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D105 3.13518 0.00000 0.00000 0.00000 0.00001 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 -0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 -0.00000 0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 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 0.000225 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.842775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550575 2.613064 2 9 0 -3.555506 -0.924483 1.740376 3 9 0 -6.938736 -0.986766 -1.491330 4 8 0 -0.783483 0.306940 -1.221745 5 7 0 -2.203940 2.004668 0.784562 6 7 0 1.569243 -1.036888 0.238650 7 7 0 -1.994790 2.742643 -0.325216 8 7 0 -3.829926 3.466253 0.764806 9 7 0 8.696934 0.780177 -1.731237 10 6 0 -1.506683 -0.179439 -0.116630 11 6 0 -0.867546 -1.537787 0.291035 12 6 0 -1.387866 0.834097 1.047022 13 6 0 -2.976267 -0.397495 -0.489793 14 6 0 -0.783496 -2.491104 -0.903679 15 6 0 0.498765 -1.349439 0.899627 16 6 0 -3.934637 -0.764438 0.453133 17 6 0 -3.420280 -0.237471 -1.803047 18 6 0 2.669161 -0.932608 1.066608 19 6 0 -5.270055 -0.968562 0.152858 20 6 0 -4.752033 -0.433272 -2.158133 21 6 0 -3.306802 2.438550 1.412959 22 6 0 2.416284 -1.173666 2.389633 23 6 0 -5.651809 -0.795549 -1.168962 24 6 0 3.973954 -0.574159 0.479411 25 6 0 -2.993650 3.608025 -0.292549 26 6 0 5.158126 -0.666368 1.223097 27 6 0 4.034358 -0.132068 -0.848489 28 6 0 6.375395 -0.316894 0.660544 29 6 0 5.247179 0.218415 -1.422423 30 6 0 6.421056 0.127672 -0.666450 31 6 0 7.681724 0.489094 -1.256167 32 1 0 -1.519436 -1.969352 1.057729 33 1 0 -0.343557 1.144354 1.131947 34 1 0 -1.718971 0.407368 1.993650 35 1 0 -0.125215 -2.073255 -1.666064 36 1 0 -1.773571 -2.651007 -1.336582 37 1 0 -0.383525 -3.455328 -0.583062 38 1 0 -1.026600 1.241780 -1.341644 39 1 0 -2.695068 0.039480 -2.559114 40 1 0 -5.980301 -1.249130 0.920340 41 1 0 -5.093596 -0.310063 -3.178664 42 1 0 -3.674876 1.985479 2.323019 43 1 0 3.095590 -1.143340 3.228596 44 1 0 -3.115195 4.364805 -1.054130 45 1 0 5.135381 -1.024853 2.246385 46 1 0 3.117513 -0.064892 -1.422025 47 1 0 7.289588 -0.391449 1.238439 48 1 0 5.290855 0.562716 -2.449577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531227 4.239655 6.295513 0.000000 5 N 4.975514 3.364557 6.045383 2.987514 0.000000 6 N 2.561245 5.341430 8.682226 3.077978 4.877088 7 N 5.885795 4.488911 6.301660 2.864207 1.349058 8 N 7.045061 4.506174 5.880836 4.817516 2.186425 9 N 9.345236 12.848357 15.737021 9.505885 11.254229 10 C 3.802583 2.863781 5.661163 1.407430 2.463460 11 C 2.834448 3.114781 6.351361 2.387171 3.818180 12 C 3.569806 2.876110 6.369531 2.406341 1.450895 13 C 4.990131 2.363659 4.129343 2.416668 2.826810 14 C 3.953228 4.138764 6.363595 2.816063 5.007971 15 C 1.744557 4.162279 7.820782 2.981269 4.309047 16 C 5.225259 1.351425 3.585384 3.725968 3.282241 17 C 6.219612 3.611941 3.610837 2.754450 3.633510 18 C 2.535012 6.261032 9.942719 4.323632 5.696864 19 C 6.536645 2.337056 2.342687 4.862691 4.317431 20 C 7.373749 4.107473 2.352159 4.144167 4.593014 21 C 5.820246 3.388074 5.775693 4.225229 1.341433 22 C 1.715279 6.012147 10.129818 5.047054 5.833055 23 C 7.480528 3.588225 1.340397 4.991880 4.852347 24 C 3.981054 7.642351 11.096885 5.128691 6.701480 25 C 7.009134 4.999210 6.173564 4.079878 2.086759 26 C 4.698480 8.732788 12.401808 6.498254 7.843899 27 C 4.972888 8.058299 11.025087 4.852179 6.793295 28 C 6.073749 10.007897 13.503532 7.428440 8.888757 29 C 6.290310 9.423204 12.245559 6.034649 7.973747 30 C 6.755955 10.316571 13.431546 7.228131 8.945339 31 C 8.189651 11.715495 14.696643 8.467237 10.207247 32 H 2.789400 2.388167 6.068937 3.304411 4.041782 33 H 3.266433 3.868706 7.410778 2.536663 2.078903 34 H 3.217478 2.282726 6.429202 3.350222 2.061178 35 H 4.400460 4.968945 6.901815 2.509196 5.191928 36 H 4.818615 3.952701 5.428865 3.121364 5.134178 37 H 3.891810 4.676003 7.063253 3.836996 5.915730 38 H 5.159597 4.537280 6.319982 0.973348 2.547328 39 H 6.418939 4.489454 4.494670 2.348244 3.909391 40 H 6.954113 2.580210 2.608369 5.832392 4.986636 41 H 8.326051 5.190393 2.590282 4.773604 5.423583 42 H 5.677800 2.970118 5.834063 4.872679 2.128585 43 H 2.451420 6.819075 11.090082 6.079149 6.630857 44 H 7.964985 5.998308 6.591655 4.683080 3.127526 45 H 4.424147 8.706184 12.639473 6.988173 8.073448 46 H 4.904786 7.434303 10.098653 3.923792 6.121271 47 H 6.774656 10.869781 14.500043 8.468455 9.801757 48 H 7.116454 9.900787 12.364547 6.202466 8.289199 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050259 2.253771 0.000000 9 N 7.614865 10.960892 13.052489 0.000000 10 C 3.212906 2.969902 4.411968 10.375048 0.000000 11 C 2.488290 4.469063 5.834430 10.046981 1.555569 12 C 3.591454 2.427744 3.601603 10.460633 1.547727 13 C 4.647700 3.294063 4.151060 11.797955 1.531821 14 C 2.992497 5.403143 6.895990 10.063036 2.546809 15 C 1.296341 4.946028 6.476622 8.869424 2.534463 16 C 5.514792 4.082702 4.243448 12.911774 2.561604 17 C 5.450040 3.618990 4.525401 12.160084 2.551318 18 C 1.380655 6.098942 7.853611 6.862625 4.405110 19 C 6.840177 4.972822 4.702769 14.201573 3.854647 20 C 6.787301 4.587854 4.959853 13.510345 3.842455 21 C 6.101924 2.198886 1.322851 12.519020 3.526179 22 C 2.315797 6.493494 7.948841 7.761806 4.760202 23 C 7.360924 5.157955 5.022119 14.445951 4.320771 24 C 2.460633 6.875646 8.792436 5.387739 5.527065 25 C 6.532792 1.321996 1.355529 12.113476 4.072702 26 C 3.739853 8.073589 9.903215 4.831537 6.815545 27 C 2.842070 6.699881 8.797591 4.832293 5.589365 28 C 4.878061 8.966186 10.884468 3.509092 7.921493 29 C 4.226365 7.747367 9.885659 3.508811 6.890431 30 C 5.071045 8.819352 10.875535 2.595988 7.952714 31 C 6.474993 9.978982 12.060925 1.158047 9.282905 32 H 3.328711 4.933700 5.913542 10.941319 2.140811 33 H 3.035556 2.721107 4.204852 9.490044 2.159684 34 H 3.997281 3.302533 3.914456 11.068191 2.200612 35 H 2.751941 5.337234 7.093671 9.272359 2.809936 36 H 4.032510 5.492109 6.787143 11.025437 2.769144 37 H 3.215178 6.409174 7.848740 10.085264 3.494351 38 H 3.798428 2.055021 4.152596 9.742278 1.936750 39 H 5.212523 3.576001 4.907048 11.446036 2.725052 40 H 7.583229 5.776674 5.184895 15.052248 4.715167 41 H 7.523279 5.202286 5.604318 13.909076 4.717950 42 H 6.401569 3.226319 2.155171 13.074840 3.916608 43 H 3.358697 7.324098 8.676484 7.724954 5.770664 44 H 7.265915 2.101911 2.150991 12.362622 4.910842 45 H 4.092492 8.464426 10.136165 5.635981 7.100394 46 H 2.469769 5.934719 8.094327 5.651522 4.806284 47 H 5.842818 9.923066 11.779210 3.488883 8.902559 48 H 4.861656 7.895924 10.097100 3.487790 7.224954 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521242 2.530145 0.000000 14 C 1.530758 3.902238 3.059860 0.000000 15 C 1.507536 2.889452 3.861675 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840833 4.494067 17 C 3.548585 3.660855 1.395490 3.583344 4.888746 18 C 3.670975 4.425054 5.880442 4.269869 2.216360 19 C 4.441305 4.372699 2.449608 4.854236 5.829409 20 C 4.723094 4.816312 2.436798 4.643017 6.144928 21 C 4.797909 2.527942 3.431161 6.002946 5.393951 22 C 3.914108 4.506138 6.162236 4.777043 2.434727 23 C 5.056845 5.074203 2.788950 5.161952 6.512712 24 C 4.940059 5.572655 7.019696 5.312339 3.585328 25 C 5.598238 3.473855 4.010411 6.515952 6.180186 26 C 6.159289 6.718066 8.317129 6.569300 4.720261 27 C 5.225249 5.824685 7.024812 5.364682 4.127749 28 C 7.354408 7.857631 9.422492 7.643540 5.971439 29 C 6.588630 7.106409 8.299049 6.631714 5.513394 30 C 7.537523 8.025851 9.413644 7.669409 6.301427 31 C 8.921441 9.363823 10.722227 8.981413 7.721564 32 H 1.095001 2.806555 2.643467 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189734 2.642438 34 H 2.721663 1.089878 2.897600 4.203661 3.033416 35 H 2.160560 4.172268 3.510027 1.090488 2.737888 36 H 2.170087 4.239845 2.691068 1.092347 3.443577 37 H 2.162241 4.697344 4.010157 1.092017 2.722420 38 H 3.227527 2.449989 2.685903 3.766342 3.750260 39 H 3.735098 3.917194 2.133568 3.577489 4.908417 40 H 5.159419 5.044436 3.426073 5.645912 6.479876 41 H 5.604071 5.735674 3.423559 5.339425 6.999090 42 H 4.942010 2.860815 3.752137 6.229884 5.528744 43 H 4.948869 5.363852 7.158921 5.825759 3.494291 44 H 6.457707 4.456949 4.797632 7.243130 7.037787 45 H 6.334164 6.888173 8.583652 6.863374 4.839145 46 H 4.580905 5.215632 6.173641 4.623101 3.727998 47 H 8.291593 8.765661 10.410313 8.612311 6.866426 48 H 7.060381 7.543552 8.550326 6.972328 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402143 4.185291 6.869993 4.129240 4.805075 22 C 6.652196 7.247104 1.368375 8.007811 8.521451 23 C 2.362380 2.386051 8.617140 1.386679 1.385388 24 C 7.910923 7.745816 1.475049 9.258179 9.116980 25 C 4.534307 4.153488 7.384585 5.130844 4.785854 26 C 9.125832 9.106621 2.508050 10.487310 10.473696 27 C 8.099321 7.516244 2.484396 9.395452 8.888563 28 C 10.321825 10.101032 3.778910 11.674712 11.479466 29 C 9.422816 8.687781 3.763815 10.700590 10.047398 30 C 10.454172 9.913479 4.266661 11.770941 11.286173 31 C 11.808171 11.139187 5.704587 13.109489 12.500505 32 H 2.765963 3.846643 4.315004 3.985914 4.811548 33 H 4.123121 4.471001 3.659852 5.449165 5.722603 34 H 2.942023 4.210129 4.680882 4.229881 5.209937 35 H 4.551450 3.774430 4.071500 5.567603 4.933470 36 H 3.381188 2.958783 5.335362 4.156255 3.803227 37 H 4.574384 4.589646 4.290037 5.532066 5.540536 38 H 3.962678 2.851452 4.917956 5.012590 4.165490 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153590 3.872209 8.656488 1.082680 3.413394 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335565 4.693693 7.095112 3.997569 5.204935 43 H 7.567751 8.282185 2.213694 8.914859 9.544958 44 H 5.408554 4.672783 8.125201 5.877503 5.188410 45 H 9.249260 9.498274 2.735438 10.614100 10.840236 46 H 7.330648 6.551160 2.673434 8.581851 7.912478 47 H 11.257844 11.134434 4.655182 12.619674 12.511558 48 H 9.762006 8.771669 4.633879 10.984093 10.096362 21 22 23 24 25 21 C 0.000000 22 C 6.837815 0.000000 23 C 4.756550 8.826138 0.000000 24 C 7.934566 2.536669 9.768391 0.000000 25 C 2.091530 7.702341 5.217795 8.162970 0.000000 26 C 9.018402 3.022557 11.072187 1.401369 9.328401 27 C 8.100300 3.766765 9.714152 1.400860 7.980618 28 C 10.094728 4.404357 12.174968 2.421965 10.202567 29 C 9.281109 4.948093 10.948986 2.422034 8.982055 30 C 10.212508 5.203011 12.118536 2.791751 10.044368 31 C 11.474856 6.616758 13.395560 4.229693 11.163328 32 H 4.769745 4.230482 4.838644 5.697222 5.924837 33 H 3.245725 3.817292 6.102044 4.692546 3.888683 34 H 2.642746 4.444864 5.188096 5.972078 4.134697 35 H 6.321334 4.870027 5.694110 4.863490 6.510868 36 H 5.984510 5.798457 4.302506 6.375356 6.461740 37 H 6.875132 4.677802 5.930643 5.330816 7.535788 38 H 3.770865 5.622300 5.056984 5.623114 3.251000 39 H 4.680504 7.217184 3.372257 7.354253 4.238040 40 H 4.581403 8.524504 2.163060 9.986851 5.829507 41 H 5.641853 9.388826 2.141541 9.781192 5.300080 42 H 1.081185 6.861988 4.882245 8.273768 3.152448 43 H 7.557585 1.079923 9.796758 2.941685 8.488390 44 H 3.135873 8.551692 5.751248 8.775029 1.080506 45 H 9.162981 2.726931 11.317272 2.161999 9.694890 46 H 7.454943 4.031109 8.803346 2.146696 7.218888 47 H 10.969177 5.068155 13.169610 3.406309 11.139331 48 H 9.610288 5.890343 11.100755 3.406712 9.086236 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407681 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455584 2.455183 1.437942 32 H 6.805508 6.152552 8.075687 7.531570 8.391764 33 H 5.792714 4.971672 6.892154 6.215987 7.073038 34 H 7.002937 6.439685 8.235320 7.760960 8.568221 35 H 6.183872 4.662476 7.124313 5.845830 6.978321 36 H 7.651089 6.349435 8.708745 7.584977 8.678827 37 H 6.461455 5.534636 7.555086 6.775377 7.690719 38 H 6.962023 5.267253 7.824816 6.357208 7.560734 39 H 8.745056 6.945563 9.631537 8.025171 9.310944 40 H 11.157770 10.230835 12.393538 11.562808 12.578042 41 H 11.162449 9.422364 12.094516 10.502157 11.793644 42 H 9.287844 8.600858 10.443787 9.836357 10.691876 43 H 2.916090 4.304251 4.246766 5.302423 5.276891 44 H 9.947176 8.448684 10.720527 9.341171 10.442398 45 H 1.084503 3.404051 2.133948 3.875355 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398666 3.329168 0.000000 34 H 9.946913 2.562140 1.782539 0.000000 35 H 8.226904 3.061649 4.269607 4.699687 0.000000 36 H 9.963398 2.502391 4.747982 4.521846 1.777479 37 H 9.003321 2.488094 4.909167 4.831489 1.774752 38 H 8.741210 4.038719 2.568013 3.507109 3.450681 39 H 10.467934 4.301055 4.513788 4.670736 3.444609 40 H 13.943082 4.520721 6.127513 4.696266 6.453735 41 H 12.943858 5.785749 6.577200 6.217365 5.484671 42 H 12.000922 4.678416 3.636459 2.534656 6.707176 43 H 6.618955 5.166568 4.632193 5.206706 5.932624 44 H 11.473248 6.864979 4.778306 5.186493 7.124820 45 H 4.587349 6.825802 5.997183 7.006945 6.639298 46 H 4.600700 5.592624 4.468115 5.939819 3.822089 47 H 2.674357 8.951052 7.786844 9.075384 8.139036 48 H 2.673183 8.068000 6.701658 8.300847 6.074212 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963809 4.801230 0.000000 39 H 3.095556 4.632677 2.389883 0.000000 40 H 4.975493 6.200921 5.988352 4.955792 0.000000 41 H 4.460477 6.230137 4.724756 2.501791 4.297665 42 H 6.205212 6.991472 4.582163 5.346229 4.212504 43 H 6.842707 5.654933 6.600632 8.272144 9.365417 44 H 7.148521 8.296891 3.768047 4.598904 6.604818 45 H 7.950827 6.661179 7.482085 9.248868 11.196744 46 H 5.533353 4.945319 4.345977 5.923678 9.468860 47 H 9.689024 8.460608 8.859077 10.691140 13.301382 48 H 7.840465 7.199107 6.449719 8.003795 11.902860 41 42 43 44 45 41 H 0.000000 42 H 6.127870 0.000000 43 H 10.431208 7.513241 0.000000 44 H 5.502918 4.168881 9.341051 0.000000 45 H 11.600606 9.310672 2.267052 10.392970 0.000000 46 H 8.400488 8.022838 4.774077 7.655338 4.295411 47 H 13.147649 11.271450 4.702732 11.667790 2.461253 48 H 10.446537 10.256036 6.322299 9.330853 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6613199869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= -0.000000 -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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 364. 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 4.00D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000000619 -0.000003328 -0.000002048 2 9 0.000000493 -0.000002457 -0.000000170 3 9 -0.000000335 0.000001324 0.000000621 4 8 -0.000000327 0.000001526 0.000000618 5 7 -0.000000170 -0.000001370 0.000002715 6 7 0.000000232 -0.000000307 -0.000001382 7 7 -0.000000227 0.000000037 0.000003819 8 7 -0.000000203 -0.000001192 0.000005090 9 7 -0.000000475 0.000002828 -0.000001112 10 6 0.000000091 0.000000109 0.000000445 11 6 0.000000130 -0.000000234 -0.000001387 12 6 0.000000317 -0.000001347 0.000001309 13 6 -0.000000237 0.000000448 0.000000403 14 6 0.000000017 0.000000872 -0.000002780 15 6 0.000000378 -0.000001073 -0.000001755 16 6 0.000000254 -0.000000788 0.000000363 17 6 -0.000000574 0.000001923 0.000000478 18 6 0.000000349 -0.000001147 -0.000001778 19 6 -0.000000053 -0.000000619 0.000000052 20 6 -0.000000525 0.000002258 0.000000791 21 6 0.000000412 -0.000001874 0.000004097 22 6 0.000000754 -0.000002658 -0.000001969 23 6 -0.000000089 0.000000905 0.000000565 24 6 0.000000089 -0.000000341 -0.000001629 25 6 -0.000000296 0.000000113 0.000005620 26 6 0.000000340 -0.000001151 -0.000002049 27 6 -0.000000260 0.000001327 -0.000001005 28 6 0.000000133 -0.000000382 -0.000001814 29 6 -0.000000415 0.000002064 -0.000000857 30 6 -0.000000068 0.000001335 -0.000001374 31 6 -0.000000365 0.000001993 -0.000001225 32 1 0.000000399 -0.000001453 -0.000001888 33 1 0.000000202 -0.000001472 0.000001644 34 1 0.000000412 -0.000002652 0.000000988 35 1 -0.000000241 0.000002025 -0.000002397 36 1 -0.000000112 0.000001459 -0.000002678 37 1 0.000000121 0.000000682 -0.000004038 38 1 -0.000000438 0.000001560 0.000001920 39 1 -0.000000581 0.000002938 0.000000878 40 1 0.000000367 -0.000001595 0.000000116 41 1 -0.000000762 0.000003492 0.000001033 42 1 0.000000323 -0.000003152 0.000003491 43 1 0.000000910 -0.000003648 -0.000002072 44 1 -0.000000589 0.000001006 0.000006245 45 1 0.000000634 -0.000002377 -0.000002422 46 1 -0.000000321 0.000001961 -0.000000738 47 1 0.000000350 -0.000000980 -0.000002186 48 1 -0.000000664 0.000003411 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 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 0.000000424 RMS 0.000000062 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -1.73D-11 DEPred=-2.84D-11 R= 6.08D-01 Trust test= 6.08D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21189 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-5.33818598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32855282D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 -0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 -0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 -0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07455 A40 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 -0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 0.00000 0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 -0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08539 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A84 3.14173 0.00000 0.00000 0.00000 0.00000 3.14173 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 -3.13837 0.00000 0.00000 0.00001 0.00001 -3.13837 D3 -0.00612 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 -0.00000 0.00000 -0.00001 -0.00001 3.12661 D5 -2.90019 0.00000 0.00000 0.00000 0.00000 -2.90018 D6 -0.82132 0.00000 0.00000 0.00000 0.00000 -0.82132 D7 1.30076 -0.00000 0.00000 0.00000 0.00000 1.30076 D8 3.02895 0.00000 0.00000 0.00001 0.00001 3.02896 D9 0.01402 0.00000 0.00000 -0.00000 -0.00000 0.01402 D10 -1.01988 0.00000 0.00000 0.00000 0.00000 -1.01988 D11 1.05747 -0.00000 0.00000 0.00001 0.00001 1.05748 D12 3.12682 0.00000 0.00000 0.00001 0.00001 3.12683 D13 1.96646 0.00000 0.00000 0.00002 0.00002 1.96648 D14 -2.23937 0.00000 0.00000 0.00002 0.00002 -2.23935 D15 -0.17002 0.00000 0.00000 0.00003 0.00003 -0.17000 D16 -0.01983 0.00000 0.00000 0.00000 0.00000 -0.01983 D17 3.12895 -0.00000 0.00000 -0.00000 -0.00000 3.12895 D18 -3.01906 -0.00000 0.00000 -0.00001 -0.00001 -3.01907 D19 0.12973 -0.00000 0.00000 -0.00002 -0.00002 0.12971 D20 -0.00439 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D21 3.14033 -0.00000 0.00000 -0.00001 -0.00001 3.14032 D22 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13489 0.00000 0.00000 0.00000 0.00000 -3.13488 D24 -0.00406 -0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D26 0.01601 -0.00000 0.00000 -0.00000 -0.00000 0.01600 D27 -3.13318 -0.00000 0.00000 0.00000 0.00000 -3.13318 D28 -0.00732 0.00000 0.00000 0.00000 0.00000 -0.00732 D29 3.13960 0.00000 0.00000 0.00000 0.00000 3.13961 D30 -0.92888 0.00000 0.00000 0.00000 0.00000 -0.92888 D31 1.22447 -0.00000 0.00000 0.00000 0.00000 1.22447 D32 -3.00921 -0.00000 0.00000 0.00000 0.00000 -3.00921 D33 -2.99496 0.00000 0.00000 0.00000 0.00000 -2.99496 D34 -0.84161 -0.00000 0.00000 0.00000 0.00000 -0.84161 D35 1.20790 -0.00000 0.00000 0.00000 0.00000 1.20790 D36 1.16506 0.00000 0.00000 0.00000 0.00000 1.16507 D37 -2.96477 0.00000 0.00000 0.00000 0.00000 -2.96477 D38 -0.91527 0.00000 0.00000 0.00000 0.00000 -0.91526 D39 1.29053 -0.00000 0.00000 -0.00000 -0.00000 1.29053 D40 -0.78989 -0.00000 0.00000 -0.00001 -0.00001 -0.78990 D41 -2.90116 -0.00000 0.00000 -0.00001 -0.00001 -2.90117 D42 -2.94490 -0.00000 0.00000 -0.00000 -0.00000 -2.94490 D43 1.25786 -0.00000 0.00000 -0.00001 -0.00001 1.25786 D44 -0.85341 -0.00000 0.00000 -0.00001 -0.00001 -0.85342 D45 -0.83210 0.00000 0.00000 -0.00000 -0.00000 -0.83210 D46 -2.91252 0.00000 0.00000 -0.00001 -0.00001 -2.91253 D47 1.25939 0.00000 0.00000 -0.00001 -0.00001 1.25938 D48 -3.04268 0.00000 0.00000 -0.00000 -0.00000 -3.04268 D49 0.10015 0.00000 0.00000 -0.00001 -0.00001 0.10015 D50 1.18219 -0.00000 0.00000 -0.00001 -0.00001 1.18218 D51 -1.95817 -0.00000 0.00000 -0.00001 -0.00001 -1.95818 D52 -0.93663 -0.00000 0.00000 -0.00000 -0.00000 -0.93663 D53 2.20620 -0.00000 0.00000 -0.00001 -0.00001 2.20620 D54 1.10610 -0.00000 0.00000 -0.00000 -0.00000 1.10610 D55 -0.99505 -0.00000 0.00000 -0.00000 -0.00000 -0.99505 D56 -3.08736 -0.00000 0.00000 -0.00000 -0.00000 -3.08737 D57 -1.06305 -0.00000 0.00000 -0.00000 -0.00000 -1.06305 D58 3.11899 -0.00000 0.00000 -0.00000 -0.00000 3.11899 D59 1.02667 -0.00000 0.00000 -0.00000 -0.00000 1.02667 D60 -3.12888 0.00000 0.00000 0.00000 0.00000 -3.12888 D61 1.05316 0.00000 0.00000 0.00000 0.00000 1.05316 D62 -1.03916 0.00000 0.00000 -0.00000 -0.00000 -1.03916 D63 1.86192 -0.00000 0.00000 0.00000 0.00000 1.86192 D64 -1.28301 -0.00000 0.00000 0.00001 0.00001 -1.28301 D65 -2.25662 0.00000 0.00000 0.00000 0.00000 -2.25662 D66 0.88163 0.00000 0.00000 0.00001 0.00001 0.88164 D67 -0.17297 -0.00000 0.00000 0.00000 0.00000 -0.17297 D68 2.96528 0.00000 0.00000 0.00001 0.00001 2.96529 D69 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00760 D70 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D71 -3.13517 -0.00000 0.00000 -0.00000 -0.00000 -3.13517 D72 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00234 D73 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D74 0.00766 -0.00000 0.00000 0.00000 0.00000 0.00766 D75 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D76 -3.13276 -0.00000 0.00000 -0.00000 -0.00000 -3.13276 D77 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D78 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D79 0.00300 -0.00000 0.00000 -0.00000 -0.00000 0.00300 D80 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 D81 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D82 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13968 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 0.00000 0.00000 0.00000 0.00000 0.00517 D86 -3.12664 0.00000 0.00000 0.00001 0.00001 -3.12664 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95714 0.00000 0.00000 0.00002 0.00002 -2.95712 D90 0.18452 0.00000 0.00000 0.00002 0.00002 0.18454 D91 0.19260 0.00000 0.00000 0.00003 0.00003 0.19263 D92 -2.94892 0.00000 0.00000 0.00003 0.00003 -2.94889 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D94 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D95 -0.00219 0.00000 0.00000 0.00000 0.00000 -0.00219 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 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 0.00000 0.00000 0.00000 3.14039 D101 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D102 0.02108 0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00804 0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12058 -0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.375483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757908 -1.550585 2.613065 2 9 0 -3.555503 -0.924493 1.740377 3 9 0 -6.938743 -0.986752 -1.491318 4 8 0 -0.783482 0.306921 -1.221752 5 7 0 -2.203928 2.004662 0.784545 6 7 0 1.569240 -1.036901 0.238651 7 7 0 -1.994775 2.742628 -0.325238 8 7 0 -3.829890 3.466274 0.764796 9 7 0 8.696920 0.780218 -1.731228 10 6 0 -1.506683 -0.179451 -0.116635 11 6 0 -0.867550 -1.537800 0.291037 12 6 0 -1.387862 0.834088 1.047013 13 6 0 -2.976269 -0.397502 -0.489793 14 6 0 -0.783501 -2.491122 -0.903673 15 6 0 0.498763 -1.349452 0.899627 16 6 0 -3.934637 -0.764442 0.453136 17 6 0 -3.420285 -0.237473 -1.803046 18 6 0 2.669157 -0.932615 1.066609 19 6 0 -5.270056 -0.968561 0.152864 20 6 0 -4.752040 -0.433267 -2.158127 21 6 0 -3.306776 2.438567 1.412951 22 6 0 2.416280 -1.173669 2.389634 23 6 0 -5.651814 -0.795543 -1.168954 24 6 0 3.973948 -0.574160 0.479412 25 6 0 -2.993620 3.608027 -0.292567 26 6 0 5.158123 -0.666386 1.223092 27 6 0 4.034347 -0.132043 -0.848479 28 6 0 6.375390 -0.316902 0.660541 29 6 0 5.247166 0.218450 -1.422411 30 6 0 6.421047 0.127690 -0.666445 31 6 0 7.681713 0.489124 -1.256159 32 1 0 -1.519440 -1.969360 1.057733 33 1 0 -0.343551 1.144338 1.131941 34 1 0 -1.718974 0.407364 1.993641 35 1 0 -0.125219 -2.073278 -1.666060 36 1 0 -1.773576 -2.651026 -1.336575 37 1 0 -0.383531 -3.455346 -0.583052 38 1 0 -1.026594 1.241762 -1.341653 39 1 0 -2.695074 0.039478 -2.559114 40 1 0 -5.980301 -1.249127 0.920348 41 1 0 -5.093607 -0.310054 -3.178656 42 1 0 -3.674851 1.985507 2.323017 43 1 0 3.095585 -1.143332 3.228598 44 1 0 -3.115160 4.364804 -1.054151 45 1 0 5.135381 -1.024893 2.246373 46 1 0 3.117500 -0.064853 -1.422010 47 1 0 7.289586 -0.391471 1.238431 48 1 0 5.290839 0.562773 -2.449558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445120 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531229 4.239656 6.295514 0.000000 5 N 4.975514 3.364568 6.045378 2.987510 0.000000 6 N 2.561245 5.341424 8.682228 3.077976 4.877079 7 N 5.885794 4.488921 6.301654 2.864199 1.349057 8 N 7.045060 4.506205 5.880856 4.817519 2.186425 9 N 9.345236 12.848344 15.737018 9.505873 11.254193 10 C 3.802583 2.863781 5.661164 1.407430 2.463459 11 C 2.834447 3.114775 6.351365 2.387172 3.818179 12 C 3.569806 2.876113 6.369527 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826807 14 C 3.953226 4.138758 6.363605 2.816065 5.007971 15 C 1.744557 4.162273 7.820784 2.981270 4.309044 16 C 5.225256 1.351425 3.585384 3.725969 3.282244 17 C 6.219614 3.611942 3.610836 2.754451 3.633500 18 C 2.535012 6.261024 9.942720 4.323629 5.696852 19 C 6.536643 2.337056 2.342687 4.862692 4.317432 20 C 7.373751 4.107473 2.352158 4.144168 4.593005 21 C 5.820246 3.388103 5.775706 4.225232 1.341433 22 C 1.715280 6.012139 10.129817 5.047052 5.833046 23 C 7.480528 3.588225 1.340398 4.991880 4.852343 24 C 3.981054 7.642342 11.096884 5.128684 6.701461 25 C 7.009133 4.999231 6.173573 4.079877 2.086759 26 C 4.698481 8.732782 12.401807 6.498251 7.843890 27 C 4.972887 8.058286 11.025085 4.852165 6.793258 28 C 6.073749 10.007889 13.503531 7.428435 8.888742 29 C 6.290309 9.423191 12.245556 6.034635 7.973707 30 C 6.755955 10.316560 13.431544 7.228121 8.945310 31 C 8.189651 11.715484 14.696641 8.467226 10.207214 32 H 2.789399 2.388159 6.068940 3.304412 4.041783 33 H 3.266428 3.868707 7.410776 2.536666 2.078904 34 H 3.217483 2.282723 6.429191 3.350221 2.061178 35 H 4.400458 4.968940 6.901825 2.509197 5.191926 36 H 4.818614 3.952697 5.428878 3.121365 5.134179 37 H 3.891807 4.675996 7.063265 3.836997 5.915729 38 H 5.159597 4.537284 6.319983 0.973348 2.547322 39 H 6.418942 4.489454 4.494670 2.348243 3.909377 40 H 6.954109 2.580209 2.608369 5.832392 4.986640 41 H 8.326054 5.190393 2.590282 4.773605 5.423570 42 H 5.677801 2.970154 5.834079 4.872684 2.128586 43 H 2.451421 6.819066 11.090080 6.079145 6.630844 44 H 7.964983 5.998329 6.591666 4.683078 3.127525 45 H 4.424148 8.706180 12.639473 6.988173 8.073450 46 H 4.904784 7.434288 10.098650 3.923772 6.121223 47 H 6.774657 10.869775 14.500043 8.468452 9.801748 48 H 7.116452 9.900771 12.364543 6.202447 8.289149 6 7 8 9 10 6 N 0.000000 7 N 5.225420 0.000000 8 N 7.050250 2.253771 0.000000 9 N 7.614865 10.960849 13.052433 0.000000 10 C 3.212903 2.969899 4.411976 10.375037 0.000000 11 C 2.488290 4.469060 5.834438 10.046982 1.555570 12 C 3.591448 2.427744 3.601604 10.460610 1.547726 13 C 4.647700 3.294059 4.151076 11.797946 1.531822 14 C 2.992499 5.403140 6.896003 10.063046 2.546810 15 C 1.296341 4.946023 6.476622 8.869424 2.534462 16 C 5.514789 4.082704 4.243474 12.911765 2.561604 17 C 5.450043 3.618978 4.525410 12.160079 2.551318 18 C 1.380655 6.098928 7.853594 6.862624 4.405106 19 C 6.840176 4.972823 4.702797 14.201566 3.854647 20 C 6.787304 4.587843 4.959865 13.510342 3.842455 21 C 6.101917 2.198886 1.322852 12.518974 3.526186 22 C 2.315797 6.493483 7.948825 7.761805 4.760198 23 C 7.360926 5.157950 5.022139 14.445946 4.320771 24 C 2.460633 6.875624 8.792408 5.387739 5.527058 25 C 6.532782 1.321996 1.355529 12.113422 4.072705 26 C 3.739851 8.073578 9.903196 4.831538 6.815541 27 C 2.842072 6.699838 8.797544 4.832293 5.589352 28 C 4.878060 8.966167 10.884441 3.509093 7.921488 29 C 4.226366 7.747321 9.885605 3.508811 6.890417 30 C 5.071045 8.819318 10.875491 2.595989 7.952705 31 C 6.474993 9.978944 12.060875 1.158047 9.282894 32 H 3.328711 4.933699 5.913554 10.941320 2.140812 33 H 3.035546 2.721110 4.204848 9.490018 2.159684 34 H 3.997279 3.302533 3.914455 11.068176 2.200610 35 H 2.751943 5.337228 7.093680 9.272369 2.809936 36 H 4.032512 5.492107 6.787161 11.025447 2.769146 37 H 3.215181 6.409170 7.848752 10.085282 3.494352 38 H 3.798423 2.055012 4.152596 9.742255 1.936750 39 H 5.212528 3.575982 4.907048 11.446031 2.725052 40 H 7.583226 5.776678 5.184927 15.052240 4.715167 41 H 7.523285 5.202271 5.604324 13.909075 4.717951 42 H 6.401564 3.226319 2.155171 13.074798 3.916618 43 H 3.358696 7.324083 8.676462 7.724951 5.770659 44 H 7.265903 2.101911 2.150991 12.362562 4.910844 45 H 4.092488 8.464427 10.136160 5.635982 7.100393 46 H 2.469773 5.934662 8.094270 5.651521 4.806267 47 H 5.842816 9.923053 11.779188 3.488885 8.902555 48 H 4.861658 7.895864 10.097034 3.487789 7.224937 11 12 13 14 15 11 C 0.000000 12 C 2.543241 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902237 3.059865 0.000000 15 C 1.507536 2.889450 3.861676 2.489880 0.000000 16 C 3.167236 3.064972 1.393639 3.840835 4.494066 17 C 3.548590 3.660850 1.395491 3.583356 4.888750 18 C 3.670975 4.425046 5.880439 4.269871 2.216359 19 C 4.441305 4.372697 2.449608 4.854240 5.829409 20 C 4.723099 4.816306 2.436798 4.643030 6.144932 21 C 4.797917 2.527943 3.431174 6.002957 5.393952 22 C 3.914108 4.506131 6.162233 4.777045 2.434727 23 C 5.056848 5.074199 2.788950 5.161961 6.512714 24 C 4.940059 5.572642 7.019692 5.312343 3.585327 25 C 5.598241 3.473855 4.010419 6.515957 6.180183 26 C 6.159287 6.718061 8.317127 6.569298 4.720259 27 C 5.225250 5.824659 7.024804 5.364696 4.127750 28 C 7.354407 7.857622 9.422489 7.643541 5.971438 29 C 6.588632 7.106382 8.299040 6.631728 5.513394 30 C 7.537524 8.025832 9.413638 7.669417 6.301427 31 C 8.921442 9.363802 10.722220 8.981423 7.721564 32 H 1.095001 2.806555 2.643468 2.158924 2.117173 33 H 2.859293 1.092727 3.455213 4.189732 2.642433 34 H 2.721662 1.089878 2.897593 4.203660 3.033418 35 H 2.160560 4.172267 3.510031 1.090488 2.737887 36 H 2.170087 4.239846 2.691075 1.092347 3.443576 37 H 2.162241 4.697343 4.010161 1.092017 2.722419 38 H 3.227527 2.449987 2.685905 3.766344 3.750259 39 H 3.735105 3.917187 2.133568 3.577504 4.908422 40 H 5.159418 5.044435 3.426072 5.645913 6.479873 41 H 5.604078 5.735668 3.423559 5.339440 6.999096 42 H 4.942021 2.860816 3.752152 6.229899 5.528747 43 H 4.948869 5.363842 7.158917 5.825762 3.494292 44 H 6.457709 4.456949 4.797640 7.243135 7.037784 45 H 6.334161 6.888177 8.583652 6.863365 4.839142 46 H 4.580909 5.215597 6.173630 4.623123 3.728000 47 H 8.291591 8.765656 10.410310 8.612309 6.866425 48 H 7.060383 7.543518 8.550314 6.972348 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634360 6.767529 0.000000 19 C 1.383897 2.789575 7.991704 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402164 4.185297 6.869978 4.129262 4.805082 22 C 6.652191 7.247105 1.368375 8.007807 8.521452 23 C 2.362380 2.386050 8.617140 1.386679 1.385388 24 C 7.910917 7.745815 1.475049 9.258175 9.116980 25 C 4.534322 4.153488 7.384568 5.130860 4.785856 26 C 9.125828 9.106622 2.508050 10.487307 10.473696 27 C 8.099311 7.516240 2.484395 9.395445 8.888561 28 C 10.321820 10.101031 3.778909 11.674709 11.479466 29 C 9.422806 8.687777 3.763815 10.700582 10.047395 30 C 10.454164 9.913477 4.266661 11.770936 11.286171 31 C 11.808163 11.139183 5.704586 13.109482 12.500503 32 H 2.765962 3.846648 4.315004 3.985914 4.811553 33 H 4.123120 4.471000 3.659838 5.449164 5.722601 34 H 2.942015 4.210120 4.680879 4.229872 5.209926 35 H 4.551451 3.774441 4.071502 5.567607 4.933482 36 H 3.381191 2.958798 5.335364 4.156260 3.803243 37 H 4.574385 4.589658 4.290041 5.532070 5.540550 38 H 3.962680 2.851452 4.917949 5.012592 4.165489 39 H 3.355063 1.083638 6.547198 3.873177 2.148345 40 H 2.153589 3.872209 8.656483 1.082680 3.413395 41 H 3.839217 2.167389 8.869631 3.400558 1.083203 42 H 3.335591 4.693702 7.095100 3.997594 5.204946 43 H 7.567745 8.282184 2.213693 8.914855 9.544957 44 H 5.408569 4.672783 8.125183 5.877520 5.188413 45 H 9.249258 9.498276 2.735438 10.614098 10.840237 46 H 7.330637 6.551154 2.673434 8.581843 7.912475 47 H 11.257841 11.134434 4.655182 12.619671 12.511559 48 H 9.761994 8.771662 4.633878 10.984083 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837802 0.000000 23 C 4.756564 8.826136 0.000000 24 C 7.934542 2.536669 9.768389 0.000000 25 C 2.091530 7.702327 5.217804 8.162943 0.000000 26 C 9.018387 3.022558 11.072186 1.401369 9.328384 27 C 8.100259 3.766763 9.714148 1.400860 7.980569 28 C 10.094706 4.404357 12.174966 2.421965 10.202541 29 C 9.281063 4.948091 10.948982 2.422034 8.982001 30 C 10.212472 5.203010 12.118533 2.791751 10.044326 31 C 11.474815 6.616757 13.395556 4.229693 11.163279 32 H 4.769756 4.230482 4.838647 5.697222 5.924843 33 H 3.245720 3.817279 6.102042 4.692529 3.888682 34 H 2.642745 4.444862 5.188086 5.972071 4.134696 35 H 6.321342 4.870028 5.694118 4.863494 6.510871 36 H 5.984526 5.798458 4.302517 6.375359 6.461750 37 H 6.875143 4.677805 5.930653 5.330824 7.535793 38 H 3.770864 5.622294 5.056985 5.623101 3.250997 39 H 4.680503 7.217186 3.372257 7.354253 4.238031 40 H 4.581427 8.524498 2.163060 9.986845 5.829526 41 H 5.641856 9.388828 2.141541 9.781194 5.300076 42 H 1.081185 6.861975 4.882263 8.273747 3.152447 43 H 7.557566 1.079923 9.796755 2.941683 8.488370 44 H 3.135873 8.551676 5.751258 8.775000 1.080506 45 H 9.162978 2.726934 11.317272 2.161999 9.694886 46 H 7.454894 4.031106 8.803341 2.146696 7.218828 47 H 10.969159 5.068156 13.169609 3.406309 11.139311 48 H 9.610232 5.890339 11.100749 3.406711 9.086167 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805507 6.152554 8.075687 7.531572 8.391766 33 H 5.792707 4.971640 6.892142 6.215956 7.073015 34 H 7.002938 6.439667 8.235317 7.760941 8.568209 35 H 6.183869 4.662491 7.124314 5.845845 6.978329 36 H 7.651087 6.349447 8.708746 7.584990 8.678835 37 H 6.461453 5.534658 7.555089 6.775401 7.690734 38 H 6.962016 5.267228 7.824806 6.357182 7.560715 39 H 8.745057 6.945560 9.631537 8.025167 9.310942 40 H 11.157765 10.230826 12.393532 11.562799 12.578035 41 H 11.162451 9.422365 12.094518 10.502157 11.793645 42 H 9.287830 8.600822 10.443766 9.836316 10.691843 43 H 2.916092 4.304246 4.246766 5.302418 5.276888 44 H 9.947156 8.448632 10.720498 9.341112 10.442350 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398642 3.329165 0.000000 34 H 9.946899 2.562139 1.782539 0.000000 35 H 8.226913 3.061649 4.269606 4.699686 0.000000 36 H 9.963408 2.502392 4.747982 4.521844 1.777480 37 H 9.003337 2.488095 4.909164 4.831488 1.774752 38 H 8.741189 4.038719 2.568016 3.507106 3.450682 39 H 10.467931 4.301061 4.513786 4.670727 3.444625 40 H 13.943074 4.520718 6.127511 4.696257 6.453737 41 H 12.943858 5.785755 6.577198 6.217354 5.484687 42 H 12.000883 4.678431 3.636452 2.534656 6.707187 43 H 6.618952 5.166568 4.632177 5.206702 5.932626 44 H 11.473194 6.864984 4.778306 5.186492 7.124821 45 H 4.587350 6.825798 5.997185 7.006955 6.639289 46 H 4.600700 5.592628 4.468074 5.939793 3.822114 47 H 2.674358 8.951051 7.786837 9.075385 8.139033 48 H 2.673183 8.068003 6.701619 8.300821 6.074233 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963812 4.801232 0.000000 39 H 3.095573 4.632693 2.389879 0.000000 40 H 4.975496 6.200923 5.988354 4.955792 0.000000 41 H 4.460496 6.230155 4.724754 2.501792 4.297665 42 H 6.205232 6.991488 4.582164 5.346232 4.212533 43 H 6.842709 5.654938 6.600623 8.272144 9.365410 44 H 7.148530 8.296895 3.768044 4.598895 6.604839 45 H 7.950818 6.661167 7.482085 9.248871 11.196741 46 H 5.533373 4.945353 4.345942 5.923673 9.468850 47 H 9.689021 8.460606 8.859070 10.691141 13.301377 48 H 7.840484 7.199139 6.449685 8.003789 11.902850 41 42 43 44 45 41 H 0.000000 42 H 6.127877 0.000000 43 H 10.431209 7.513222 0.000000 44 H 5.502914 4.168880 9.341030 0.000000 45 H 11.600609 9.310670 2.267061 10.392965 0.000000 46 H 8.400488 8.022794 4.774071 7.655274 4.295411 47 H 13.147651 11.271434 4.702734 11.667768 2.461253 48 H 10.446536 10.255985 6.322293 9.330778 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617388 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6616360487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 38. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2278 86. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000864 -0.000003025 -0.000001912 2 9 0.000000442 -0.000002358 -0.000000137 3 9 -0.000000303 0.000001212 0.000000608 4 8 -0.000000353 0.000001264 0.000000685 5 7 0.000000057 -0.000001006 0.000003513 6 7 0.000000138 -0.000000134 -0.000001703 7 7 -0.000000227 0.000000351 0.000004021 8 7 -0.000000032 -0.000001495 0.000005273 9 7 -0.000000511 0.000002628 -0.000001100 10 6 -0.000000040 -0.000000081 0.000000168 11 6 0.000000156 -0.000000600 -0.000001676 12 6 0.000000164 -0.000001385 0.000001581 13 6 -0.000000078 0.000000280 0.000000288 14 6 -0.000000100 0.000001086 -0.000002756 15 6 0.000000279 -0.000001010 -0.000001608 16 6 0.000000180 -0.000000959 0.000000012 17 6 -0.000000311 0.000001940 0.000000834 18 6 0.000000233 -0.000001059 -0.000001623 19 6 0.000000225 -0.000000607 0.000000354 20 6 -0.000000471 0.000002256 0.000000737 21 6 0.000000094 -0.000002054 0.000003792 22 6 0.000000682 -0.000002903 -0.000001862 23 6 -0.000000315 0.000001060 0.000000561 24 6 0.000000211 -0.000000267 -0.000001566 25 6 -0.000000466 0.000000323 0.000005183 26 6 0.000000355 -0.000001095 -0.000001930 27 6 -0.000000205 0.000001282 -0.000001084 28 6 0.000000197 -0.000000336 -0.000001738 29 6 -0.000000445 0.000002094 -0.000001047 30 6 -0.000000323 0.000001201 -0.000001284 31 6 -0.000000125 0.000002284 -0.000001308 32 1 0.000000439 -0.000001404 -0.000001984 33 1 0.000000208 -0.000001391 0.000001592 34 1 0.000000484 -0.000002561 0.000001045 35 1 -0.000000265 0.000002013 -0.000002400 36 1 -0.000000138 0.000001489 -0.000002700 37 1 0.000000116 0.000000659 -0.000004017 38 1 -0.000000422 0.000001551 0.000001854 39 1 -0.000000661 0.000002883 0.000000809 40 1 0.000000298 -0.000001605 0.000000044 41 1 -0.000000786 0.000003468 0.000000962 42 1 0.000000481 -0.000003136 0.000003359 43 1 0.000000866 -0.000003808 -0.000002092 44 1 -0.000000583 0.000001028 0.000006188 45 1 0.000000630 -0.000002337 -0.000002449 46 1 -0.000000361 0.000001914 -0.000000761 47 1 0.000000349 -0.000000959 -0.000002195 48 1 -0.000000625 0.000003311 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000088 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -1.96D-11 DEPred=-1.38D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21189 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.03113812D-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= 2.32855297D-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 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94882 A17 1.85776 -0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 -0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 -0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 0.00000 0.00000 0.00000 0.00000 1.92504 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21849 A57 1.92125 -0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 -0.00000 0.00000 -0.00000 -0.00000 2.10963 A59 2.25226 0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08539 -0.00000 0.00000 0.00000 0.00000 2.08540 A65 2.07988 0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A70 2.09990 -0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 -0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 -0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 -0.00000 0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 -0.00000 0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 -0.00000 0.00000 -0.00001 -0.00001 -3.13838 D3 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00612 D4 3.12661 0.00000 0.00000 0.00001 0.00001 3.12662 D5 -2.90018 -0.00000 0.00000 -0.00001 -0.00001 -2.90019 D6 -0.82132 -0.00000 0.00000 -0.00001 -0.00001 -0.82132 D7 1.30076 0.00000 0.00000 -0.00000 -0.00000 1.30076 D8 3.02896 -0.00000 0.00000 -0.00002 -0.00002 3.02894 D9 0.01402 -0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01988 -0.00000 0.00000 -0.00001 -0.00001 -1.01989 D11 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3.13406 D84 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D85 0.00517 0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 0.00000 -0.00001 -0.00001 -3.12665 D87 3.13890 0.00000 0.00000 0.00001 0.00001 3.13890 D88 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95712 -0.00000 0.00000 -0.00006 -0.00006 -2.95718 D90 0.18454 -0.00000 0.00000 -0.00007 -0.00007 0.18448 D91 0.19263 -0.00000 0.00000 -0.00007 -0.00007 0.19256 D92 -2.94889 -0.00000 0.00000 -0.00008 -0.00008 -2.94897 D93 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D95 -0.00219 -0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 -0.00000 0.00000 -0.00001 -0.00001 -3.13348 D102 0.02108 -0.00000 0.00000 -0.00001 -0.00001 0.02107 D103 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 0.00000 0.00000 -0.00001 -0.00001 -3.12059 D105 3.13518 0.00000 0.00000 0.00001 0.00001 3.13519 D106 -0.00353 0.00000 0.00000 0.00001 0.00001 -0.00352 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000353 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-7.789795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757919 -1.550546 2.613069 2 9 0 -3.555521 -0.924486 1.740366 3 9 0 -6.938715 -0.986790 -1.491377 4 8 0 -0.783479 0.306979 -1.221719 5 7 0 -2.203970 2.004672 0.784598 6 7 0 1.569249 -1.036870 0.238652 7 7 0 -1.994818 2.742666 -0.325167 8 7 0 -3.829987 3.466223 0.764834 9 7 0 8.696955 0.780096 -1.731272 10 6 0 -1.506685 -0.179417 -0.116616 11 6 0 -0.867541 -1.537765 0.291040 12 6 0 -1.387885 0.834107 1.047049 13 6 0 -2.976263 -0.397483 -0.489794 14 6 0 -0.783487 -2.491073 -0.903681 15 6 0 0.498771 -1.349415 0.899631 16 6 0 -3.934640 -0.764440 0.453120 17 6 0 -3.420263 -0.237457 -1.803053 18 6 0 2.669169 -0.932593 1.066608 19 6 0 -5.270052 -0.968576 0.152830 20 6 0 -4.752011 -0.433269 -2.158153 21 6 0 -3.306853 2.438522 1.412982 22 6 0 2.416293 -1.173647 2.389634 23 6 0 -5.651794 -0.795560 -1.168994 24 6 0 3.973964 -0.574158 0.479405 25 6 0 -2.993696 3.608027 -0.292506 26 6 0 5.158131 -0.666323 1.223106 27 6 0 4.034375 -0.132129 -0.848515 28 6 0 6.375402 -0.316869 0.660545 29 6 0 5.247198 0.218334 -1.422457 30 6 0 6.421070 0.127634 -0.666471 31 6 0 7.681742 0.489034 -1.256195 32 1 0 -1.519427 -1.969338 1.057731 33 1 0 -0.343579 1.144375 1.131981 34 1 0 -1.718988 0.407365 1.993671 35 1 0 -0.125212 -2.073215 -1.666066 36 1 0 -1.773562 -2.650983 -1.336581 37 1 0 -0.383507 -3.455296 -0.583071 38 1 0 -1.026605 1.241817 -1.341613 39 1 0 -2.695046 0.039504 -2.559111 40 1 0 -5.980304 -1.249154 0.920302 41 1 0 -5.093564 -0.310060 -3.178687 42 1 0 -3.674932 1.985432 2.323030 43 1 0 3.095600 -1.143326 3.228596 44 1 0 -3.115244 4.364814 -1.054078 45 1 0 5.135381 -1.024757 2.246411 46 1 0 3.117534 -0.064985 -1.422061 47 1 0 7.289591 -0.391391 1.238450 48 1 0 5.290880 0.562586 -2.449627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445146 0.000000 3 F 8.740850 4.679107 0.000000 4 O 4.531214 4.239654 6.295512 0.000000 5 N 4.975507 3.364544 6.045388 2.987517 0.000000 6 N 2.561245 5.341446 8.682221 3.077977 4.877111 7 N 5.885784 4.488900 6.301667 2.864213 1.349058 8 N 7.045057 4.506143 5.880817 4.817512 2.186425 9 N 9.345239 12.848386 15.737013 9.505899 11.254303 10 C 3.802578 2.863780 5.661163 1.407430 2.463461 11 C 2.834449 3.114786 6.351357 2.387171 3.818180 12 C 3.569799 2.876106 6.369536 2.406341 1.450895 13 C 4.990133 2.363659 4.129343 2.416667 2.826810 14 C 3.953233 4.138762 6.363575 2.816069 5.007972 15 C 1.744557 4.162293 7.820781 2.981263 4.309053 16 C 5.225270 1.351425 3.585383 3.725967 3.282237 17 C 6.219609 3.611941 3.610837 2.754449 3.633517 18 C 2.535012 6.261053 9.942719 4.323628 5.696888 19 C 6.536658 2.337056 2.342687 4.862690 4.317429 20 C 7.373750 4.107473 2.352159 4.144166 4.593022 21 C 5.820244 3.388044 5.775680 4.225226 1.341433 22 C 1.715279 6.012170 10.129824 5.047045 5.833068 23 C 7.480536 3.588225 1.340397 4.991879 4.852351 24 C 3.981055 7.642374 11.096882 5.128693 6.701520 25 C 7.009126 4.999189 6.173557 4.079878 2.086760 26 C 4.698480 8.732808 12.401806 6.498247 7.843916 27 C 4.972890 8.058328 11.025082 4.852198 6.793373 28 C 6.073749 10.007919 13.503528 7.428438 8.888788 29 C 6.290313 9.423235 12.245552 6.034669 7.973832 30 C 6.755957 10.316598 13.431540 7.228140 8.945400 31 C 8.189653 11.715524 14.696636 8.467249 10.207315 32 H 2.789402 2.388175 6.068940 3.304411 4.041776 33 H 3.266423 3.868706 7.410781 2.536660 2.078903 34 H 3.217474 2.282727 6.429212 3.350222 2.061178 35 H 4.400465 4.968941 6.901787 2.509199 5.191931 36 H 4.818619 3.952691 5.428840 3.121377 5.134176 37 H 3.891817 4.676006 7.063236 3.836999 5.915730 38 H 5.159585 4.537277 6.319981 0.973348 2.547333 39 H 6.418930 4.489454 4.494670 2.348243 3.909402 40 H 6.954131 2.580210 2.608368 5.832391 4.986632 41 H 8.326049 5.190393 2.590282 4.773603 5.423593 42 H 5.677801 2.970081 5.834045 4.872673 2.128585 43 H 2.451419 6.819100 11.090091 6.079140 6.630871 44 H 7.964976 5.998288 6.591648 4.683082 3.127526 45 H 4.424146 8.706200 12.639474 6.988158 8.073438 46 H 4.904788 7.434336 10.098647 3.923825 6.121375 47 H 6.774656 10.869800 14.500039 8.468448 9.801775 48 H 7.116457 9.900820 12.364538 6.202495 8.289306 6 7 8 9 10 6 N 0.000000 7 N 5.225452 0.000000 8 N 7.050281 2.253771 0.000000 9 N 7.614864 10.960967 13.052589 0.000000 10 C 3.212913 2.969905 4.411959 10.375068 0.000000 11 C 2.488289 4.469066 5.834421 10.046980 1.555569 12 C 3.591476 2.427744 3.601603 10.460687 1.547728 13 C 4.647702 3.294066 4.151043 11.797965 1.531821 14 C 2.992490 5.403149 6.895976 10.063013 2.546809 15 C 1.296341 4.946032 6.476626 8.869424 2.534463 16 C 5.514799 4.082699 4.243422 12.911791 2.561604 17 C 5.450032 3.619002 4.525391 12.160080 2.551317 18 C 1.380655 6.098962 7.853641 6.862626 4.405116 19 C 6.840180 4.972821 4.702741 14.201583 3.854647 20 C 6.787292 4.587866 4.959841 13.510335 3.842454 21 C 6.101947 2.198886 1.322851 12.519109 3.526170 22 C 2.315797 6.493500 7.948860 7.761809 4.760203 23 C 7.360921 5.157961 5.022098 14.445949 4.320771 24 C 2.460633 6.875682 8.792485 5.387740 5.527076 25 C 6.532814 1.321996 1.355529 12.113568 4.072698 26 C 3.739856 8.073601 9.903242 4.831537 6.815548 27 C 2.842065 6.699963 8.797683 4.832294 5.589388 28 C 4.878063 8.966212 10.884513 3.509092 7.921500 29 C 4.226361 7.747457 9.885763 3.508812 6.890454 30 C 5.071044 8.819413 10.875614 2.595989 7.952731 31 C 6.474992 9.979052 12.061017 1.158047 9.282923 32 H 3.328710 4.933699 5.913527 10.941316 2.140810 33 H 3.035585 2.721103 4.204856 9.490109 2.159684 34 H 3.997301 3.302533 3.914457 11.068243 2.200613 35 H 2.751937 5.337241 7.093659 9.272338 2.809934 36 H 4.032506 5.492117 6.787123 11.025416 2.769146 37 H 3.215163 6.409179 7.848727 10.085222 3.494352 38 H 3.798435 2.055029 4.152596 9.742311 1.936750 39 H 5.212511 3.576018 4.907046 11.446024 2.725052 40 H 7.583236 5.776670 5.184864 15.052263 4.715167 41 H 7.523266 5.202301 5.604311 13.909056 4.717950 42 H 6.401591 3.226319 2.155171 13.074929 3.916598 43 H 3.358697 7.324105 8.676510 7.724961 5.770666 44 H 7.265935 2.101911 2.150991 12.362719 4.910839 45 H 4.092498 8.464409 10.136163 5.635980 7.100390 46 H 2.469760 5.934832 8.094442 5.651522 4.806317 47 H 5.842821 9.923077 11.779241 3.488883 8.902562 48 H 4.861650 7.896042 10.097232 3.487791 7.224985 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521241 2.530147 0.000000 14 C 1.530758 3.902239 3.059852 0.000000 15 C 1.507536 2.889459 3.861676 2.489880 0.000000 16 C 3.167238 3.064974 1.393639 3.840824 4.494074 17 C 3.548580 3.660859 1.395490 3.583329 4.888740 18 C 3.670975 4.425076 5.880446 4.269864 2.216360 19 C 4.441304 4.372701 2.449608 4.854223 5.829414 20 C 4.723088 4.816317 2.436798 4.642999 6.144922 21 C 4.797901 2.527942 3.431146 6.002933 5.393956 22 C 3.914108 4.506149 6.162240 4.777041 2.434727 23 C 5.056841 5.074208 2.788950 5.161934 6.512711 24 C 4.940059 5.572688 7.019702 5.312328 3.585328 25 C 5.598235 3.473854 4.010403 6.515948 6.180189 26 C 6.159291 6.718080 8.317131 6.569304 4.720263 27 C 5.225244 5.824747 7.024824 5.364649 4.127747 28 C 7.354409 7.857656 9.422495 7.643537 5.971441 29 C 6.588626 7.106473 8.299061 6.631680 5.513392 30 C 7.537522 8.025898 9.413652 7.669390 6.301427 31 C 8.921440 9.363874 10.722237 8.981392 7.721564 32 H 1.095001 2.806550 2.643470 2.158924 2.117174 33 H 2.859299 1.092727 3.455214 4.189739 2.642447 34 H 2.721662 1.089878 2.897606 4.203660 3.033423 35 H 2.160560 4.172272 3.510013 1.090488 2.737890 36 H 2.170087 4.239845 2.691060 1.092347 3.443576 37 H 2.162241 4.697345 4.010151 1.092017 2.722418 38 H 3.227527 2.449991 2.685902 3.766346 3.750257 39 H 3.735092 3.917199 2.133568 3.577475 4.908407 40 H 5.159420 5.044438 3.426073 5.645900 6.479884 41 H 5.604064 5.735680 3.423559 5.339404 6.999082 42 H 4.941998 2.860815 3.752119 6.229864 5.528749 43 H 4.948868 5.363863 7.158926 5.825757 3.494291 44 H 6.457705 4.456949 4.797624 7.243128 7.037790 45 H 6.334171 6.888167 8.583651 6.863393 4.839150 46 H 4.580897 5.215714 6.173657 4.623050 3.727993 47 H 8.291596 8.765675 10.410314 8.612316 6.866429 48 H 7.060374 7.543631 8.550342 6.972283 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634376 6.767522 0.000000 19 C 1.383897 2.789575 7.991716 0.000000 20 C 2.756177 1.392117 8.106930 2.428078 0.000000 21 C 3.402119 4.185284 6.870024 4.129219 4.805067 22 C 6.652209 7.247100 1.368375 8.007824 8.521449 23 C 2.362380 2.386051 8.617141 1.386679 1.385388 24 C 7.910936 7.745810 1.475049 9.258187 9.116972 25 C 4.534291 4.153487 7.384609 5.130829 4.785853 26 C 9.125841 9.106613 2.508051 10.487318 10.473687 27 C 8.099338 7.516241 2.484396 9.395462 8.888555 28 C 10.321836 10.101023 3.778910 11.674720 11.479456 29 C 9.422833 8.687778 3.763816 10.700599 10.047388 30 C 10.454186 9.913474 4.266662 11.770950 11.286163 31 C 11.808187 11.139182 5.704588 13.109498 12.500495 32 H 2.765969 3.846644 4.315004 3.985920 4.811550 33 H 4.123122 4.471003 3.659880 5.449167 5.722605 34 H 2.942029 4.210136 4.680904 4.229889 5.209946 35 H 4.551437 3.774405 4.071497 5.567584 4.933441 36 H 3.381173 2.958771 5.335357 4.156234 3.803208 37 H 4.574379 4.589633 4.290024 5.532057 5.540519 38 H 3.962676 2.851452 4.917960 5.012588 4.165490 39 H 3.355063 1.083638 6.547184 3.873177 2.148345 40 H 2.153590 3.872209 8.656501 1.082680 3.413394 41 H 3.839217 2.167389 8.869617 3.400558 1.083203 42 H 3.335537 4.693682 7.095145 3.997541 5.204922 43 H 7.567766 8.282183 2.213694 8.914875 9.544958 44 H 5.408539 4.672783 8.125224 5.877488 5.188409 45 H 9.249267 9.498266 2.735440 10.614107 10.840229 46 H 7.330668 6.551160 2.673434 8.581862 7.912471 47 H 11.257853 11.134425 4.655183 12.619681 12.511548 48 H 9.762026 8.771668 4.633879 10.984103 10.096353 21 22 23 24 25 21 C 0.000000 22 C 6.837836 0.000000 23 C 4.756536 8.826143 0.000000 24 C 7.934613 2.536670 9.768390 0.000000 25 C 2.091530 7.702354 5.217786 8.163014 0.000000 26 C 9.018429 3.022555 11.072186 1.401370 9.328420 27 C 8.100385 3.766770 9.714151 1.400861 7.980708 28 C 10.094770 4.404357 12.174966 2.421965 10.202603 29 C 9.281203 4.948098 10.948984 2.422034 8.982156 30 C 10.212581 5.203013 12.118534 2.791751 10.044441 31 C 11.474939 6.616761 13.395558 4.229694 11.163413 32 H 4.769729 4.230483 4.838648 5.697221 5.924829 33 H 3.245730 3.817304 6.102047 4.692589 3.888684 34 H 2.642747 4.444878 5.188106 5.972109 4.134697 35 H 6.321324 4.870028 5.694084 4.863482 6.510865 36 H 5.984491 5.798455 4.302483 6.375347 6.461735 37 H 6.875120 4.677797 5.930628 5.330793 7.535784 38 H 3.770865 5.622296 5.056983 5.623127 3.251003 39 H 4.680503 7.217174 3.372256 7.354240 4.238046 40 H 4.581378 8.524522 2.163059 9.986864 5.829488 41 H 5.641849 9.388819 2.141541 9.781178 5.300084 42 H 1.081185 6.862014 4.882226 8.273817 3.152448 43 H 7.557611 1.079923 9.796766 2.941687 8.488406 44 H 3.135873 8.551701 5.751239 8.775072 1.080506 45 H 9.162980 2.726925 11.317273 2.161999 9.694879 46 H 7.455050 4.031115 8.803346 2.146696 7.219006 47 H 10.969206 5.068153 13.169608 3.406309 11.139351 48 H 9.610405 5.890348 11.100752 3.406712 9.086368 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407681 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805511 6.152547 8.075688 7.531565 8.391762 33 H 5.792732 4.971751 6.892183 6.216068 7.073095 34 H 7.002953 6.439741 8.235344 7.761019 8.568265 35 H 6.183879 4.662442 7.124314 5.845796 6.978305 36 H 7.651093 6.349407 8.708743 7.584947 8.678811 37 H 6.461454 5.534581 7.555075 6.775321 7.690684 38 H 6.962020 5.267295 7.824822 6.357252 7.560759 39 H 8.745041 6.945553 9.631522 8.025161 9.310931 40 H 11.157782 10.230848 12.393551 11.562822 12.578055 41 H 11.162434 9.422348 12.094500 10.502138 11.793626 42 H 9.287875 8.600940 10.443833 9.836448 10.691950 43 H 2.916086 4.304259 4.246766 5.302432 5.276897 44 H 9.947192 8.448776 10.720562 9.341276 10.442472 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149173 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800988 0.000000 33 H 8.398729 3.329165 0.000000 34 H 9.946961 2.562133 1.782539 0.000000 35 H 8.226885 3.061650 4.269617 4.699689 0.000000 36 H 9.963380 2.502390 4.747987 4.521841 1.777479 37 H 9.003281 2.488096 4.909172 4.831487 1.774752 38 H 8.741240 4.038718 2.568012 3.507111 3.450683 39 H 10.467922 4.301055 4.513789 4.670742 3.444584 40 H 13.943096 4.520727 6.127516 4.696273 6.453718 41 H 12.943839 5.785749 6.577202 6.217375 5.484638 42 H 12.001004 4.678395 3.636466 2.534657 6.707161 43 H 6.618962 5.166568 4.632205 5.206721 5.932624 44 H 11.473336 6.864973 4.778306 5.186493 7.124818 45 H 4.587349 6.825809 5.997174 7.006942 6.639321 46 H 4.600700 5.592615 4.468220 5.939890 3.822032 47 H 2.674357 8.951055 7.786861 9.075399 8.139044 48 H 2.673183 8.067992 6.701756 8.300919 6.074164 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963819 4.801233 0.000000 39 H 3.095551 4.632664 2.389886 0.000000 40 H 4.975472 6.200914 5.988350 4.955792 0.000000 41 H 4.460458 6.230118 4.724756 2.501791 4.297665 42 H 6.205183 6.991454 4.582162 5.346224 4.212473 43 H 6.842704 5.654927 6.600627 8.272135 9.365439 44 H 7.148519 8.296889 3.768050 4.598912 6.604800 45 H 7.950845 6.661202 7.482068 9.248853 11.196757 46 H 5.533309 4.945240 4.346043 5.923672 9.468874 47 H 9.689029 8.460608 8.859074 10.691123 13.301394 48 H 7.840423 7.199033 6.449780 8.003788 11.902874 41 42 43 44 45 41 H 0.000000 42 H 6.127862 0.000000 43 H 10.431204 7.513273 0.000000 44 H 5.502923 4.168881 9.341064 0.000000 45 H 11.600595 9.310678 2.267036 10.392955 0.000000 46 H 8.400472 8.022937 4.774087 7.655459 4.295411 47 H 13.147632 11.271484 4.702728 11.667809 2.461251 48 H 10.446517 10.256146 6.322310 9.330992 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484587 4.301956 0.000000 Symmetry turned off 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 0.0617382 0.0598210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6605304189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= -0.000000 -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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 4.61D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 5 cycles NFock= 5 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 0.000000580 -0.000003455 -0.000002044 2 9 0.000000493 -0.000002510 -0.000000151 3 9 -0.000000380 0.000001367 0.000000611 4 8 -0.000000350 0.000001619 0.000000656 5 7 -0.000000499 -0.000001416 0.000002507 6 7 0.000000209 -0.000000426 -0.000001348 7 7 -0.000000010 -0.000000097 0.000003609 8 7 -0.000000278 -0.000001250 0.000005164 9 7 -0.000000466 0.000002885 -0.000001125 10 6 0.000000170 0.000000087 0.000000482 11 6 0.000000019 -0.000000122 -0.000001374 12 6 0.000000400 -0.000001320 0.000001194 13 6 -0.000000383 0.000000528 0.000000473 14 6 0.000000040 0.000000821 -0.000002809 15 6 0.000000488 -0.000001020 -0.000001832 16 6 0.000000347 -0.000000703 0.000000371 17 6 -0.000000631 0.000001942 0.000000430 18 6 0.000000282 -0.000001222 -0.000001838 19 6 -0.000000157 -0.000000628 -0.000000056 20 6 -0.000000505 0.000002284 0.000000790 21 6 0.000000566 -0.000001793 0.000004237 22 6 0.000000767 -0.000002553 -0.000001841 23 6 -0.000000003 0.000000823 0.000000639 24 6 0.000000136 -0.000000357 -0.000001657 25 6 -0.000000254 0.000000067 0.000005778 26 6 0.000000385 -0.000001149 -0.000002025 27 6 -0.000000295 0.000001332 -0.000001053 28 6 0.000000133 -0.000000355 -0.000001936 29 6 -0.000000242 0.000002062 -0.000000728 30 6 0.000000039 0.000001406 -0.000001458 31 6 -0.000000591 0.000001852 -0.000001120 32 1 0.000000387 -0.000001482 -0.000001864 33 1 0.000000173 -0.000001450 0.000001657 34 1 0.000000388 -0.000002698 0.000000964 35 1 -0.000000244 0.000002024 -0.000002372 36 1 -0.000000064 0.000001448 -0.000002643 37 1 0.000000137 0.000000696 -0.000004036 38 1 -0.000000411 0.000001578 0.000001945 39 1 -0.000000570 0.000002937 0.000000906 40 1 0.000000402 -0.000001599 0.000000140 41 1 -0.000000774 0.000003499 0.000001043 42 1 0.000000274 -0.000003124 0.000003443 43 1 0.000000932 -0.000003572 -0.000002087 44 1 -0.000000580 0.000001011 0.000006225 45 1 0.000000617 -0.000002376 -0.000002426 46 1 -0.000000336 0.000001960 -0.000000728 47 1 0.000000344 -0.000000966 -0.000002185 48 1 -0.000000684 0.000003412 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 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 0.000000706 RMS 0.000000110 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= 2.96D-11 DEPred=-7.79D-11 R=-3.79D-01 Trust test=-3.79D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21189 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.85543467D-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: 0.59304 0.40696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 -0.00000 0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 -0.00000 0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 -0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 0.00000 2.49983 R14 2.56158 -0.00000 -0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 -0.00000 0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -0.00000 -0.00000 -0.00000 -0.00000 2.63072 R31 2.04778 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.744145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757914 -1.550561 2.613068 2 9 0 -3.555513 -0.924502 1.740367 3 9 0 -6.938727 -0.986768 -1.491356 4 8 0 -0.783479 0.306955 -1.221729 5 7 0 -2.203953 2.004665 0.784577 6 7 0 1.569245 -1.036887 0.238651 7 7 0 -1.994797 2.742648 -0.325193 8 7 0 -3.829943 3.466246 0.764821 9 7 0 8.696938 0.780149 -1.731257 10 6 0 -1.506684 -0.179433 -0.116622 11 6 0 -0.867545 -1.537782 0.291039 12 6 0 -1.387877 0.834095 1.047037 13 6 0 -2.976265 -0.397491 -0.489794 14 6 0 -0.783493 -2.491096 -0.903677 15 6 0 0.498768 -1.349433 0.899629 16 6 0 -3.934638 -0.764446 0.453124 17 6 0 -3.420272 -0.237457 -1.803049 18 6 0 2.669164 -0.932603 1.066608 19 6 0 -5.270054 -0.968573 0.152841 20 6 0 -4.752023 -0.433259 -2.158143 21 6 0 -3.306820 2.438540 1.412971 22 6 0 2.416287 -1.173652 2.389635 23 6 0 -5.651802 -0.795549 -1.168980 24 6 0 3.973956 -0.574160 0.479407 25 6 0 -2.993659 3.608027 -0.292528 26 6 0 5.158125 -0.666337 1.223103 27 6 0 4.034364 -0.132106 -0.848505 28 6 0 6.375395 -0.316870 0.660545 29 6 0 5.247185 0.218369 -1.422443 30 6 0 6.421059 0.127657 -0.666462 31 6 0 7.681728 0.489071 -1.256183 32 1 0 -1.519433 -1.969350 1.057732 33 1 0 -0.343570 1.144355 1.131971 34 1 0 -1.718988 0.407359 1.993660 35 1 0 -0.125216 -2.073242 -1.666064 36 1 0 -1.773567 -2.651004 -1.336578 37 1 0 -0.383515 -3.455318 -0.583064 38 1 0 -1.026597 1.241795 -1.341624 39 1 0 -2.695057 0.039505 -2.559110 40 1 0 -5.980302 -1.249150 0.920317 41 1 0 -5.093582 -0.310042 -3.178674 42 1 0 -3.674900 1.985462 2.323025 43 1 0 3.095592 -1.143320 3.228598 44 1 0 -3.115201 4.364812 -1.054104 45 1 0 5.135379 -1.024790 2.246402 46 1 0 3.117521 -0.064953 -1.422048 47 1 0 7.289585 -0.391401 1.238447 48 1 0 5.290864 0.562641 -2.449607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445133 0.000000 3 F 8.740849 4.679108 0.000000 4 O 4.531217 4.239655 6.295514 0.000000 5 N 4.975506 3.364560 6.045380 2.987512 0.000000 6 N 2.561245 5.341435 8.682225 3.077976 4.877099 7 N 5.885783 4.488915 6.301660 2.864204 1.349057 8 N 7.045055 4.506181 5.880833 4.817514 2.186425 9 N 9.345238 12.848368 15.737012 9.505884 11.254256 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351362 2.387172 3.818179 12 C 3.569798 2.876112 6.369530 2.406340 1.450895 13 C 4.990132 2.363659 4.129343 2.416669 2.826807 14 C 3.953231 4.138754 6.363590 2.816069 5.007971 15 C 1.744557 4.162283 7.820784 2.981265 4.309049 16 C 5.225264 1.351425 3.585384 3.725968 3.282241 17 C 6.219612 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261040 9.942720 4.323625 5.696872 19 C 6.536652 2.337056 2.342687 4.862691 4.317431 20 C 7.373752 4.107473 2.352159 4.144168 4.593009 21 C 5.820243 3.388080 5.775690 4.225228 1.341433 22 C 1.715279 6.012156 10.129822 5.047043 5.833054 23 C 7.480534 3.588225 1.340398 4.991880 4.852345 24 C 3.981055 7.642360 11.096883 5.128686 6.701494 25 C 7.009124 4.999216 6.173564 4.079876 2.086759 26 C 4.698480 8.732795 12.401806 6.498243 7.843899 27 C 4.972889 8.058312 11.025082 4.852183 6.793331 28 C 6.073749 10.007905 13.503528 7.428431 8.888763 29 C 6.290312 9.423217 12.245552 6.034653 7.973785 30 C 6.755957 10.316582 13.431540 7.228128 8.945362 31 C 8.189653 11.715507 14.696636 8.467236 10.207273 32 H 2.789401 2.388163 6.068943 3.304412 4.041778 33 H 3.266418 3.868707 7.410778 2.536664 2.078904 34 H 3.217477 2.282726 6.429199 3.350221 2.061178 35 H 4.400464 4.968935 6.901802 2.509199 5.191927 36 H 4.818617 3.952687 5.428859 3.121376 5.134178 37 H 3.891814 4.675996 7.063252 3.837000 5.915729 38 H 5.159585 4.537282 6.319983 0.973348 2.547325 39 H 6.418936 4.489454 4.494670 2.348244 3.909383 40 H 6.954122 2.580210 2.608369 5.832392 4.986637 41 H 8.326053 5.190393 2.590282 4.773605 5.423576 42 H 5.677801 2.970123 5.834057 4.872677 2.128586 43 H 2.451420 6.819084 11.090087 6.079136 6.630853 44 H 7.964973 5.998315 6.591657 4.683078 3.127525 45 H 4.424147 8.706189 12.639474 6.988158 8.073432 46 H 4.904787 7.434318 10.098647 3.923805 6.121323 47 H 6.774656 10.869788 14.500040 8.468444 9.801755 48 H 7.116455 9.900801 12.364538 6.202475 8.289249 6 7 8 9 10 6 N 0.000000 7 N 5.225438 0.000000 8 N 7.050269 2.253771 0.000000 9 N 7.614864 10.960913 13.052520 0.000000 10 C 3.212909 2.969902 4.411967 10.375054 0.000000 11 C 2.488290 4.469062 5.834429 10.046980 1.555570 12 C 3.591467 2.427743 3.601603 10.460656 1.547727 13 C 4.647701 3.294062 4.151058 11.797955 1.531821 14 C 2.992493 5.403145 6.895989 10.063026 2.546810 15 C 1.296341 4.946027 6.476625 8.869424 2.534463 16 C 5.514795 4.082704 4.243450 12.911778 2.561604 17 C 5.450038 3.618986 4.525395 12.160076 2.551318 18 C 1.380655 6.098943 7.853619 6.862625 4.405111 19 C 6.840178 4.972824 4.702771 14.201574 3.854647 20 C 6.787298 4.587852 4.959847 13.510334 3.842455 21 C 6.101937 2.198886 1.322851 12.519051 3.526178 22 C 2.315796 6.493485 7.948840 7.761808 4.760199 23 C 7.360924 5.157955 5.022117 14.445945 4.320771 24 C 2.460633 6.875653 8.792450 5.387740 5.527067 25 C 6.532800 1.321996 1.355529 12.113500 4.072701 26 C 3.739855 8.073580 9.903214 4.831538 6.815543 27 C 2.842067 6.699914 8.797629 4.832293 5.589374 28 C 4.878062 8.966183 10.884473 3.509093 7.921492 29 C 4.226363 7.747402 9.885701 3.508811 6.890439 30 C 5.071044 8.819369 10.875559 2.595989 7.952719 31 C 6.474992 9.979002 12.060953 1.158047 9.282910 32 H 3.328710 4.933698 5.913540 10.941318 2.140811 33 H 3.035572 2.721106 4.204852 9.490074 2.159684 34 H 3.997296 3.302533 3.914456 11.068220 2.200611 35 H 2.751939 5.337233 7.093668 9.272351 2.809935 36 H 4.032508 5.492115 6.787142 11.025428 2.769148 37 H 3.215167 6.409174 7.848739 10.085244 3.494352 38 H 3.798429 2.055018 4.152594 9.742282 1.936750 39 H 5.212520 3.575993 4.907039 11.446023 2.725052 40 H 7.583231 5.776677 5.184900 15.052252 4.715167 41 H 7.523276 5.202282 5.604309 13.909060 4.717950 42 H 6.401584 3.226319 2.155170 13.074875 3.916608 43 H 3.358696 7.324086 8.676481 7.724958 5.770660 44 H 7.265920 2.101911 2.150991 12.362644 4.910841 45 H 4.092495 8.464401 10.136147 5.635981 7.100388 46 H 2.469764 5.934771 8.094382 5.651522 4.806299 47 H 5.842819 9.923053 11.779205 3.488884 8.902556 48 H 4.861652 7.895975 10.097157 3.487790 7.224967 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059858 0.000000 15 C 1.507536 2.889456 3.861676 2.489879 0.000000 16 C 3.167236 3.064973 1.393639 3.840826 4.494070 17 C 3.548587 3.660853 1.395490 3.583345 4.888746 18 C 3.670975 4.425064 5.880443 4.269867 2.216360 19 C 4.441304 4.372699 2.449608 4.854228 5.829412 20 C 4.723096 4.816310 2.436798 4.643017 6.144928 21 C 4.797909 2.527942 3.431158 6.002945 5.393956 22 C 3.914108 4.506138 6.162236 4.777044 2.434727 23 C 5.056845 5.074202 2.788950 5.161947 6.512714 24 C 4.940059 5.572669 7.019697 5.312334 3.585327 25 C 5.598237 3.473855 4.010410 6.515952 6.180186 26 C 6.159290 6.718069 8.317127 6.569305 4.720262 27 C 5.225246 5.824717 7.024815 5.364664 4.127748 28 C 7.354409 7.857639 9.422491 7.643541 5.971440 29 C 6.588627 7.106441 8.299051 6.631696 5.513392 30 C 7.537522 8.025872 9.413645 7.669401 6.301427 31 C 8.921440 9.363846 10.722228 8.981404 7.721564 32 H 1.095001 2.806551 2.643471 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189737 2.642441 34 H 2.721662 1.089878 2.897597 4.203659 3.033424 35 H 2.160560 4.172270 3.510019 1.090488 2.737889 36 H 2.170087 4.239846 2.691068 1.092347 3.443576 37 H 2.162241 4.697344 4.010157 1.092017 2.722417 38 H 3.227527 2.449988 2.685904 3.766347 3.750256 39 H 3.735102 3.917191 2.133568 3.577496 4.908416 40 H 5.159418 5.044436 3.426072 5.645902 6.479879 41 H 5.604074 5.735671 3.423559 5.339426 6.999090 42 H 4.942010 2.860816 3.752133 6.229881 5.528751 43 H 4.948869 5.363849 7.158921 5.825761 3.494291 44 H 6.457707 4.456949 4.797632 7.243131 7.037786 45 H 6.334169 6.888164 8.583650 6.863388 4.839148 46 H 4.580900 5.215677 6.173647 4.623071 3.727995 47 H 8.291595 8.765662 10.410310 8.612317 6.866428 48 H 7.060376 7.543592 8.550330 6.972303 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634369 6.767525 0.000000 19 C 1.383897 2.789575 7.991711 0.000000 20 C 2.756178 1.392117 8.106934 2.428078 0.000000 21 C 3.402143 4.185285 6.870004 4.129241 4.805069 22 C 6.652201 7.247102 1.368375 8.007817 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910927 7.745811 1.475049 9.258182 9.116975 25 C 4.534309 4.153483 7.384588 5.130847 4.785850 26 C 9.125834 9.106615 2.508050 10.487313 10.473690 27 C 8.099327 7.516240 2.484396 9.395454 8.888557 28 C 10.321828 10.101025 3.778910 11.674714 11.479459 29 C 9.422821 8.687776 3.763815 10.700591 10.047389 30 C 10.454176 9.913473 4.266662 11.770943 11.286164 31 C 11.808176 11.139180 5.704587 13.109490 12.500495 32 H 2.765965 3.846650 4.315005 3.985918 4.811556 33 H 4.123121 4.471000 3.659862 5.449165 5.722602 34 H 2.942021 4.210125 4.680897 4.229879 5.209933 35 H 4.551440 3.774423 4.071500 5.567590 4.933460 36 H 3.381178 2.958791 5.335360 4.156243 3.803230 37 H 4.574380 4.589651 4.290031 5.532063 5.540539 38 H 3.962679 2.851452 4.917950 5.012591 4.165490 39 H 3.355063 1.083638 6.547190 3.873177 2.148345 40 H 2.153589 3.872209 8.656493 1.082680 3.413394 41 H 3.839217 2.167389 8.869624 3.400558 1.083203 42 H 3.335564 4.693687 7.095128 3.997567 5.204928 43 H 7.567757 8.282182 2.213694 8.914866 9.544957 44 H 5.408558 4.672779 8.125201 5.877508 5.188407 45 H 9.249261 9.498269 2.735439 10.614103 10.840232 46 H 7.330656 6.551158 2.673434 8.581854 7.912472 47 H 11.257846 11.134426 4.655182 12.619675 12.511551 48 H 9.762013 8.771664 4.633879 10.984094 10.096353 21 22 23 24 25 21 C 0.000000 22 C 6.837818 0.000000 23 C 4.756547 8.826141 0.000000 24 C 7.934583 2.536670 9.768389 0.000000 25 C 2.091530 7.702335 5.217795 8.162979 0.000000 26 C 9.018404 3.022556 11.072185 1.401369 9.328393 27 C 8.100338 3.766768 9.714148 1.400860 7.980653 28 C 10.094737 4.404357 12.174965 2.421965 10.202565 29 C 9.281150 4.948095 10.948981 2.422034 8.982093 30 C 10.212535 5.203012 12.118532 2.791751 10.044388 31 C 11.474886 6.616760 13.395555 4.229693 11.163351 32 H 4.769742 4.230483 4.838650 5.697222 5.924836 33 H 3.245725 3.817287 6.102044 4.692565 3.888682 34 H 2.642746 4.444872 5.188093 5.972098 4.134697 35 H 6.321332 4.870029 5.694097 4.863487 6.510867 36 H 5.984508 5.798457 4.302500 6.375352 6.461744 37 H 6.875131 4.677802 5.930642 5.330805 7.535789 38 H 3.770863 5.622288 5.056985 5.623111 3.250998 39 H 4.680496 7.217178 3.372257 7.354245 4.238031 40 H 4.581405 8.524512 2.163060 9.986855 5.829512 41 H 5.641845 9.388823 2.141541 9.781184 5.300074 42 H 1.081185 6.861997 4.882240 8.273790 3.152447 43 H 7.557586 1.079923 9.796761 2.941686 8.488380 44 H 3.135873 8.551682 5.751249 8.775035 1.080506 45 H 9.162968 2.726928 11.317272 2.161999 9.694865 46 H 7.454996 4.031112 8.803343 2.146696 7.218942 47 H 10.969177 5.068154 13.169607 3.406309 11.139319 48 H 9.610342 5.890345 11.100749 3.406712 9.086291 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805510 6.152549 8.075689 7.531567 8.391764 33 H 5.792716 4.971714 6.892163 6.216029 7.073064 34 H 7.002947 6.439719 8.235334 7.760995 8.568246 35 H 6.183879 4.662458 7.124317 5.845812 6.978315 36 H 7.651094 6.349420 8.708747 7.584961 8.678820 37 H 6.461458 5.534605 7.555083 6.775347 7.690702 38 H 6.962010 5.267267 7.824807 6.357222 7.560736 39 H 8.745046 6.945555 9.631526 8.025161 9.310933 40 H 11.157774 10.230839 12.393542 11.562811 12.578046 41 H 11.162441 9.422353 12.094506 10.502143 11.793631 42 H 9.287853 8.600898 10.443802 9.836399 10.691907 43 H 2.916088 4.304255 4.246766 5.302427 5.276894 44 H 9.947163 8.448717 10.720521 9.341207 10.442414 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398695 3.329162 0.000000 34 H 9.946940 2.562133 1.782539 0.000000 35 H 8.226897 3.061650 4.269614 4.699688 0.000000 36 H 9.963391 2.502390 4.747986 4.521841 1.777479 37 H 9.003302 2.488096 4.909168 4.831487 1.774751 38 H 8.741214 4.038719 2.568013 3.507107 3.450684 39 H 10.467923 4.301062 4.513786 4.670732 3.444607 40 H 13.943086 4.520722 6.127513 4.696263 6.453722 41 H 12.943844 5.785757 6.577199 6.217362 5.484662 42 H 12.000955 4.678413 3.636459 2.534657 6.707173 43 H 6.618958 5.166569 4.632184 5.206712 5.932627 44 H 11.473268 6.864979 4.778306 5.186492 7.124818 45 H 4.587349 6.825807 5.997168 7.006944 6.639314 46 H 4.600700 5.592618 4.468175 5.939862 3.822056 47 H 2.674358 8.951055 7.786844 9.075393 8.139045 48 H 2.673183 8.067995 6.701711 8.300888 6.074186 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963821 4.801233 0.000000 39 H 3.095572 4.632686 2.389881 0.000000 40 H 4.975478 6.200916 5.988353 4.955792 0.000000 41 H 4.460484 6.230143 4.724755 2.501792 4.297665 42 H 6.205206 6.991471 4.582161 5.346221 4.212504 43 H 6.842708 5.654934 6.600617 8.272137 9.365427 44 H 7.148527 8.296892 3.768045 4.598895 6.604825 45 H 7.950840 6.661196 7.482064 9.248859 11.196750 46 H 5.533328 4.945273 4.346007 5.923672 9.468864 47 H 9.689030 8.460612 8.859063 10.691128 13.301386 48 H 7.840442 7.199066 6.449743 8.003786 11.902863 41 42 43 44 45 41 H 0.000000 42 H 6.127862 0.000000 43 H 10.431205 7.513249 0.000000 44 H 5.502912 4.168881 9.341038 0.000000 45 H 11.600601 9.310666 2.267044 10.392940 0.000000 46 H 8.400477 8.022890 4.774082 7.655392 4.295411 47 H 13.147639 11.271457 4.702729 11.667773 2.461252 48 H 10.446522 10.256089 6.322304 9.330908 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610962504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2466 886. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000749 -0.000003127 -0.000001946 2 9 0.000000438 -0.000002393 -0.000000127 3 9 -0.000000306 0.000001259 0.000000617 4 8 -0.000000381 0.000001296 0.000000667 5 7 -0.000000094 -0.000001148 0.000003240 6 7 0.000000215 -0.000000247 -0.000001598 7 7 -0.000000221 0.000000202 0.000003822 8 7 -0.000000101 -0.000001428 0.000005165 9 7 -0.000000447 0.000002718 -0.000001134 10 6 0.000000121 -0.000000091 0.000000251 11 6 0.000000118 -0.000000516 -0.000001590 12 6 0.000000240 -0.000001334 0.000001495 13 6 -0.000000127 0.000000358 0.000000300 14 6 -0.000000072 0.000001025 -0.000002783 15 6 0.000000280 -0.000000968 -0.000001651 16 6 0.000000198 -0.000000921 0.000000180 17 6 -0.000000443 0.000001954 0.000000684 18 6 0.000000267 -0.000001070 -0.000001704 19 6 0.000000091 -0.000000606 0.000000214 20 6 -0.000000488 0.000002261 0.000000784 21 6 0.000000241 -0.000001933 0.000003941 22 6 0.000000735 -0.000002800 -0.000001879 23 6 -0.000000210 0.000001007 0.000000563 24 6 0.000000175 -0.000000290 -0.000001600 25 6 -0.000000404 0.000000326 0.000005444 26 6 0.000000319 -0.000001140 -0.000001962 27 6 -0.000000267 0.000001287 -0.000001012 28 6 0.000000198 -0.000000357 -0.000001747 29 6 -0.000000419 0.000002101 -0.000000968 30 6 -0.000000166 0.000001269 -0.000001352 31 6 -0.000000308 0.000002152 -0.000001231 32 1 0.000000442 -0.000001423 -0.000001975 33 1 0.000000204 -0.000001404 0.000001623 34 1 0.000000440 -0.000002610 0.000001028 35 1 -0.000000258 0.000002018 -0.000002393 36 1 -0.000000122 0.000001479 -0.000002685 37 1 0.000000123 0.000000672 -0.000004018 38 1 -0.000000420 0.000001586 0.000001879 39 1 -0.000000617 0.000002889 0.000000836 40 1 0.000000336 -0.000001602 0.000000075 41 1 -0.000000780 0.000003473 0.000000998 42 1 0.000000416 -0.000003144 0.000003401 43 1 0.000000890 -0.000003742 -0.000002100 44 1 -0.000000575 0.000001006 0.000006196 45 1 0.000000627 -0.000002360 -0.000002467 46 1 -0.000000349 0.000001936 -0.000000744 47 1 0.000000352 -0.000000968 -0.000002205 48 1 -0.000000640 0.000003352 -0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006196 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000042 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -1.96D-11 DEPred=-3.74D-11 R= 5.22D-01 Trust test= 5.22D-01 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21189 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-3.45201883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32855287D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 -0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13348 D102 0.02107 -0.00000 0.00000 -0.00000 -0.00000 0.02107 D103 0.00804 0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12059 0.00000 0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00352 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00442 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 0.00000 0.00000 3.12438 D112 -0.01067 -0.00000 0.00000 0.00000 0.00000 -0.01067 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 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000109 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.253395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757917 -1.550542 2.613070 2 9 0 -3.555520 -0.924502 1.740363 3 9 0 -6.938717 -0.986783 -1.491378 4 8 0 -0.783478 0.306975 -1.221718 5 7 0 -2.203970 2.004668 0.784595 6 7 0 1.569249 -1.036876 0.238652 7 7 0 -1.994813 2.742661 -0.325170 8 7 0 -3.829977 3.466230 0.764834 9 7 0 8.696951 0.780102 -1.731274 10 6 0 -1.506685 -0.179422 -0.116616 11 6 0 -0.867541 -1.537769 0.291041 12 6 0 -1.387887 0.834102 1.047049 13 6 0 -2.976264 -0.397485 -0.489794 14 6 0 -0.783486 -2.491078 -0.903679 15 6 0 0.498771 -1.349418 0.899631 16 6 0 -3.934640 -0.764447 0.453118 17 6 0 -3.420265 -0.237452 -1.803052 18 6 0 2.669169 -0.932593 1.066608 19 6 0 -5.270052 -0.968581 0.152828 20 6 0 -4.752012 -0.433261 -2.158152 21 6 0 -3.306848 2.438525 1.412981 22 6 0 2.416291 -1.173639 2.389635 23 6 0 -5.651795 -0.795557 -1.168995 24 6 0 3.973962 -0.574158 0.479405 25 6 0 -2.993685 3.608029 -0.292507 26 6 0 5.158129 -0.666320 1.223106 27 6 0 4.034374 -0.132131 -0.848516 28 6 0 6.375400 -0.316865 0.660545 29 6 0 5.247196 0.218333 -1.422458 30 6 0 6.421069 0.127636 -0.666472 31 6 0 7.681740 0.489037 -1.256197 32 1 0 -1.519427 -1.969342 1.057733 33 1 0 -0.343582 1.144368 1.131987 34 1 0 -1.718996 0.407359 1.993669 35 1 0 -0.125213 -2.073219 -1.666065 36 1 0 -1.773561 -2.650990 -1.336579 37 1 0 -0.383503 -3.455300 -0.583070 38 1 0 -1.026601 1.241814 -1.341609 39 1 0 -2.695048 0.039515 -2.559108 40 1 0 -5.980303 -1.249163 0.920300 41 1 0 -5.093567 -0.310044 -3.178685 42 1 0 -3.674930 1.985437 2.323029 43 1 0 3.095597 -1.143310 3.228598 44 1 0 -3.115230 4.364817 -1.054078 45 1 0 5.135380 -1.024751 2.246412 46 1 0 3.117533 -0.064990 -1.422063 47 1 0 7.289589 -0.391384 1.238451 48 1 0 5.290878 0.562583 -2.449629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445142 0.000000 3 F 8.740852 4.679107 0.000000 4 O 4.531211 4.239655 6.295513 0.000000 5 N 4.975501 3.364553 6.045383 2.987515 0.000000 6 N 2.561245 5.341444 8.682223 3.077977 4.877112 7 N 5.885777 4.488910 6.301664 2.864209 1.349058 8 N 7.045051 4.506164 5.880822 4.817513 2.186425 9 N 9.345239 12.848385 15.737012 9.505895 11.254299 10 C 3.802575 2.863781 5.661163 1.407430 2.463460 11 C 2.834449 3.114782 6.351360 2.387171 3.818180 12 C 3.569793 2.876110 6.369532 2.406341 1.450895 13 C 4.990132 2.363660 4.129343 2.416668 2.826808 14 C 3.953234 4.138755 6.363580 2.816070 5.007971 15 C 1.744557 4.162290 7.820783 2.981262 4.309052 16 C 5.225268 1.351425 3.585384 3.725968 3.282239 17 C 6.219610 3.611942 3.610837 2.754449 3.633509 18 C 2.535012 6.261051 9.942720 4.323625 5.696886 19 C 6.536657 2.337056 2.342687 4.862691 4.317429 20 C 7.373751 4.107473 2.352159 4.144167 4.593013 21 C 5.820239 3.388063 5.775682 4.225226 1.341433 22 C 1.715279 6.012167 10.129825 5.047040 5.833061 23 C 7.480537 3.588225 1.340398 4.991880 4.852346 24 C 3.981055 7.642373 11.096883 5.128690 6.701517 25 C 7.009119 4.999205 6.173561 4.079878 2.086759 26 C 4.698480 8.732806 12.401806 6.498244 7.843913 27 C 4.972890 8.058327 11.025081 4.852195 6.793371 28 C 6.073749 10.007917 13.503528 7.428434 8.888785 29 C 6.290313 9.423233 12.245551 6.034666 7.973829 30 C 6.755957 10.316597 13.431540 7.228137 8.945397 31 C 8.189653 11.715523 14.696635 8.467246 10.207312 32 H 2.789403 2.388169 6.068944 3.304412 4.041776 33 H 3.266412 3.868707 7.410779 2.536663 2.078904 34 H 3.217473 2.282726 6.429204 3.350222 2.061178 35 H 4.400467 4.968935 6.901789 2.509199 5.191928 36 H 4.818620 3.952684 5.428847 3.121380 5.134177 37 H 3.891819 4.675999 7.063245 3.837000 5.915729 38 H 5.159578 4.537280 6.319983 0.973348 2.547329 39 H 6.418931 4.489454 4.494670 2.348243 3.909390 40 H 6.954130 2.580210 2.608369 5.832392 4.986635 41 H 8.326051 5.190393 2.590282 4.773604 5.423582 42 H 5.677800 2.970102 5.834046 4.872675 2.128585 43 H 2.451419 6.819097 11.090091 6.079133 6.630861 44 H 7.964968 5.998304 6.591654 4.683081 3.127526 45 H 4.424146 8.706198 12.639475 6.988155 8.073434 46 H 4.904788 7.434335 10.098647 3.923823 6.121373 47 H 6.774656 10.869799 14.500040 8.468445 9.801771 48 H 7.116456 9.900819 12.364537 6.202492 8.289303 6 7 8 9 10 6 N 0.000000 7 N 5.225451 0.000000 8 N 7.050282 2.253771 0.000000 9 N 7.614864 10.960958 13.052577 0.000000 10 C 3.212914 2.969904 4.411963 10.375066 0.000000 11 C 2.488290 4.469065 5.834425 10.046979 1.555569 12 C 3.591479 2.427744 3.601603 10.460686 1.547727 13 C 4.647703 3.294065 4.151050 11.797963 1.531821 14 C 2.992489 5.403148 6.895982 10.063013 2.546810 15 C 1.296341 4.946030 6.476627 8.869424 2.534463 16 C 5.514799 4.082703 4.243436 12.911789 2.561604 17 C 5.450035 3.618994 4.525390 12.160078 2.551318 18 C 1.380655 6.098956 7.853636 6.862626 4.405115 19 C 6.840181 4.972824 4.702756 14.201581 3.854647 20 C 6.787295 4.587859 4.959841 13.510333 3.842454 21 C 6.101950 2.198886 1.322851 12.519102 3.526174 22 C 2.315796 6.493490 7.948851 7.761810 4.760200 23 C 7.360923 5.157959 5.022105 14.445947 4.320771 24 C 2.460633 6.875675 8.792478 5.387740 5.527074 25 C 6.532813 1.321996 1.355529 12.113555 4.072701 26 C 3.739856 8.073593 9.903234 4.831538 6.815546 27 C 2.842065 6.699957 8.797677 4.832293 5.589387 28 C 4.878063 8.966204 10.884503 3.509093 7.921498 29 C 4.226361 7.747450 9.885755 3.508812 6.890453 30 C 5.071044 8.819406 10.875605 2.595989 7.952729 31 C 6.474992 9.979044 12.061006 1.158047 9.282921 32 H 3.328710 4.933699 5.913533 10.941316 2.140811 33 H 3.035588 2.721105 4.204854 9.490110 2.159684 34 H 3.997307 3.302533 3.914456 11.068248 2.200612 35 H 2.751937 5.337237 7.093662 9.272339 2.809933 36 H 4.032505 5.492119 6.787132 11.025416 2.769148 37 H 3.215159 6.409177 7.848733 10.085220 3.494352 38 H 3.798433 2.055024 4.152595 9.742304 1.936750 39 H 5.212515 3.576004 4.907039 11.446022 2.725052 40 H 7.583235 5.776675 5.184882 15.052261 4.715167 41 H 7.523270 5.202291 5.604306 13.909055 4.717950 42 H 6.401595 3.226319 2.155170 13.074925 3.916602 43 H 3.358696 7.324091 8.676495 7.724960 5.770661 44 H 7.265933 2.101911 2.150991 12.362702 4.910841 45 H 4.092498 8.464401 10.136154 5.635980 7.100388 46 H 2.469761 5.934826 8.094438 5.651522 4.806316 47 H 5.842820 9.923068 11.779230 3.488884 8.902560 48 H 4.861650 7.896035 10.097224 3.487790 7.224983 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521242 2.530145 0.000000 14 C 1.530758 3.902239 3.059854 0.000000 15 C 1.507536 2.889459 3.861676 2.489880 0.000000 16 C 3.167237 3.064974 1.393639 3.840823 4.494073 17 C 3.548584 3.660855 1.395490 3.583337 4.888743 18 C 3.670975 4.425076 5.880445 4.269864 2.216360 19 C 4.441304 4.372700 2.449608 4.854223 5.829414 20 C 4.723093 4.816312 2.436798 4.643007 6.144926 21 C 4.797905 2.527942 3.431151 6.002938 5.393958 22 C 3.914108 4.506144 6.162238 4.777043 2.434727 23 C 5.056844 5.074204 2.788950 5.161939 6.512713 24 C 4.940059 5.572688 7.019701 5.312327 3.585328 25 C 5.598237 3.473854 4.010408 6.515951 6.180188 26 C 6.159291 6.718080 8.317130 6.569304 4.720263 27 C 5.225244 5.824748 7.024823 5.364648 4.127747 28 C 7.354409 7.857655 9.422494 7.643537 5.971441 29 C 6.588625 7.106474 8.299060 6.631680 5.513392 30 C 7.537522 8.025898 9.413651 7.669390 6.301427 31 C 8.921440 9.363874 10.722235 8.981392 7.721564 32 H 1.095001 2.806549 2.643472 2.158924 2.117174 33 H 2.859298 1.092727 3.455213 4.189740 2.642445 34 H 2.721662 1.089878 2.897600 4.203659 3.033427 35 H 2.160560 4.172272 3.510013 1.090488 2.737890 36 H 2.170087 4.239846 2.691063 1.092347 3.443576 37 H 2.162241 4.697345 4.010154 1.092017 2.722416 38 H 3.227527 2.449989 2.685903 3.766348 3.750254 39 H 3.735098 3.917194 2.133568 3.577487 4.908410 40 H 5.159419 5.044437 3.426072 5.645898 6.479883 41 H 5.604070 5.735674 3.423559 5.339415 6.999086 42 H 4.942003 2.860815 3.752123 6.229870 5.528752 43 H 4.948869 5.363855 7.158923 5.825760 3.494291 44 H 6.457706 4.456949 4.797630 7.243131 7.037788 45 H 6.334171 6.888165 8.583650 6.863393 4.839150 46 H 4.580897 5.215715 6.173657 4.623049 3.727993 47 H 8.291596 8.765674 10.410312 8.612316 6.866429 48 H 7.060374 7.543632 8.550340 6.972282 6.151226 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634375 6.767523 0.000000 19 C 1.383897 2.789575 7.991715 0.000000 20 C 2.756178 1.392117 8.106932 2.428078 0.000000 21 C 3.402131 4.185282 6.870021 4.129228 4.805065 22 C 6.652207 7.247100 1.368375 8.007823 8.521450 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910935 7.745810 1.475049 9.258187 9.116973 25 C 4.534302 4.153485 7.384602 5.130840 4.785851 26 C 9.125840 9.106613 2.508051 10.487317 10.473688 27 C 8.099336 7.516240 2.484396 9.395461 8.888555 28 C 10.321835 10.101023 3.778910 11.674719 11.479456 29 C 9.422832 8.687777 3.763815 10.700598 10.047388 30 C 10.454185 9.913473 4.266662 11.770949 11.286162 31 C 11.808186 11.139180 5.704588 13.109497 12.500494 32 H 2.765968 3.846650 4.315005 3.985921 4.811556 33 H 4.123122 4.471001 3.659878 5.449166 5.722603 34 H 2.942024 4.210129 4.680909 4.229882 5.209938 35 H 4.551434 3.774411 4.071498 5.567582 4.933446 36 H 3.381171 2.958783 5.335358 4.156234 3.803220 37 H 4.574379 4.589643 4.290023 5.532059 5.540531 38 H 3.962678 2.851452 4.917954 5.012590 4.165490 39 H 3.355063 1.083638 6.547185 3.873177 2.148345 40 H 2.153590 3.872209 8.656500 1.082680 3.413394 41 H 3.839217 2.167389 8.869619 3.400558 1.083203 42 H 3.335548 4.693680 7.095145 3.997550 5.204920 43 H 7.567764 8.282182 2.213694 8.914874 9.544958 44 H 5.408551 4.672781 8.125215 5.877500 5.188409 45 H 9.249266 9.498266 2.735439 10.614107 10.840230 46 H 7.330667 6.551160 2.673434 8.581861 7.912471 47 H 11.257852 11.134424 4.655182 12.619680 12.511548 48 H 9.762025 8.771666 4.633879 10.984102 10.096352 21 22 23 24 25 21 C 0.000000 22 C 6.837829 0.000000 23 C 4.756539 8.826143 0.000000 24 C 7.934610 2.536670 9.768390 0.000000 25 C 2.091530 7.702342 5.217791 8.163005 0.000000 26 C 9.018423 3.022555 11.072186 1.401369 9.328409 27 C 8.100382 3.766769 9.714150 1.400860 7.980699 28 C 10.094764 4.404357 12.174966 2.421965 10.202591 29 C 9.281198 4.948097 10.948983 2.422034 8.982147 30 C 10.212576 5.203013 12.118533 2.791752 10.044430 31 C 11.474933 6.616761 13.395556 4.229694 11.163400 32 H 4.769735 4.230483 4.838651 5.697221 5.924833 33 H 3.245728 3.817294 6.102045 4.692588 3.888683 34 H 2.642747 4.444879 5.188098 5.972114 4.134697 35 H 6.321326 4.870030 5.694086 4.863482 6.510866 36 H 5.984498 5.798457 4.302490 6.375347 6.461742 37 H 6.875125 4.677799 5.930636 5.330792 7.535787 38 H 3.770863 5.622287 5.056985 5.623121 3.251001 39 H 4.680496 7.217173 3.372257 7.354240 4.238037 40 H 4.581391 8.524521 2.163060 9.986863 5.829502 41 H 5.641843 9.388821 2.141541 9.781179 5.300077 42 H 1.081185 6.862010 4.882228 8.273816 3.152447 43 H 7.557600 1.079923 9.796766 2.941687 8.488389 44 H 3.135873 8.551688 5.751246 8.775061 1.080506 45 H 9.162975 2.726926 11.317273 2.161999 9.694868 46 H 7.455047 4.031114 8.803345 2.146696 7.218999 47 H 10.969199 5.068154 13.169608 3.406309 11.139339 48 H 9.610401 5.890347 11.100751 3.406712 9.086358 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805511 6.152547 8.075688 7.531565 8.391762 33 H 5.792730 4.971754 6.892182 6.216070 7.073096 34 H 7.002957 6.439746 8.235349 7.761024 8.568270 35 H 6.183880 4.662442 7.124315 5.845796 6.978305 36 H 7.651093 6.349406 8.708743 7.584947 8.678811 37 H 6.461453 5.534578 7.555073 6.775318 7.690682 38 H 6.962014 5.267290 7.824815 6.357247 7.560754 39 H 8.745041 6.945553 9.631521 8.025160 9.310930 40 H 11.157781 10.230847 12.393549 11.562820 12.578054 41 H 11.162436 9.422348 12.094500 10.502138 11.793626 42 H 9.287873 8.600940 10.443830 9.836446 10.691947 43 H 2.916086 4.304258 4.246766 5.302431 5.276896 44 H 9.947179 8.448765 10.720547 9.341263 10.442458 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800988 0.000000 33 H 8.398730 3.329162 0.000000 34 H 9.946966 2.562131 1.782539 0.000000 35 H 8.226886 3.061650 4.269619 4.699688 0.000000 36 H 9.963380 2.502390 4.747989 4.521839 1.777479 37 H 9.003279 2.488097 4.909171 4.831487 1.774751 38 H 8.741234 4.038718 2.568013 3.507109 3.450684 39 H 10.467921 4.301061 4.513787 4.670735 3.444593 40 H 13.943095 4.520726 6.127514 4.696267 6.453715 41 H 12.943838 5.785756 6.577200 6.217366 5.484647 42 H 12.001001 4.678402 3.636463 2.534657 6.707165 43 H 6.618961 5.166569 4.632192 5.206720 5.932627 44 H 11.473320 6.864976 4.778305 5.186493 7.124818 45 H 4.587349 6.825809 5.997170 7.006946 6.639322 46 H 4.600700 5.592615 4.468224 5.939895 3.822031 47 H 2.674358 8.951055 7.786859 9.075404 8.139046 48 H 2.673183 8.067992 6.701759 8.300924 6.074164 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963824 4.801233 0.000000 39 H 3.095567 4.632677 2.389883 0.000000 40 H 4.975470 6.200914 5.988352 4.955792 0.000000 41 H 4.460474 6.230133 4.724756 2.501791 4.297665 42 H 6.205191 6.991461 4.582161 5.346218 4.212485 43 H 6.842706 5.654931 6.600616 8.272133 9.365437 44 H 7.148526 8.296891 3.768048 4.598902 6.604815 45 H 7.950845 6.661202 7.482061 9.248853 11.196756 46 H 5.533309 4.945237 4.346039 5.923672 9.468873 47 H 9.689029 8.460607 8.859067 10.691123 13.301393 48 H 7.840423 7.199030 6.449776 8.003787 11.902872 41 42 43 44 45 41 H 0.000000 42 H 6.127856 0.000000 43 H 10.431204 7.513265 0.000000 44 H 5.502917 4.168881 9.341046 0.000000 45 H 11.600596 9.310675 2.267038 10.392942 0.000000 46 H 8.400472 8.022937 4.774086 7.655451 4.295411 47 H 13.147633 11.271481 4.702728 11.667793 2.461251 48 H 10.446516 10.256144 6.322309 9.330980 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617382 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6605604514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1863. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3438 3140. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 820 243. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000667 -0.000003299 -0.000001985 2 9 0.000000480 -0.000002452 -0.000000193 3 9 -0.000000325 0.000001318 0.000000630 4 8 -0.000000384 0.000001501 0.000000677 5 7 0.000000007 -0.000001232 0.000002632 6 7 0.000000169 -0.000000316 -0.000001442 7 7 -0.000000319 0.000000078 0.000003926 8 7 -0.000000203 -0.000000990 0.000005197 9 7 -0.000000438 0.000002849 -0.000001128 10 6 0.000000079 0.000000063 0.000000451 11 6 0.000000141 -0.000000351 -0.000001457 12 6 0.000000227 -0.000001341 0.000001378 13 6 -0.000000190 0.000000399 0.000000393 14 6 -0.000000013 0.000000926 -0.000002786 15 6 0.000000416 -0.000001016 -0.000001754 16 6 0.000000260 -0.000000828 0.000000297 17 6 -0.000000536 0.000001951 0.000000562 18 6 0.000000265 -0.000001183 -0.000001826 19 6 0.000000009 -0.000000612 0.000000126 20 6 -0.000000512 0.000002275 0.000000794 21 6 0.000000353 -0.000002050 0.000004110 22 6 0.000000745 -0.000002638 -0.000001893 23 6 -0.000000148 0.000000928 0.000000527 24 6 0.000000116 -0.000000331 -0.000001617 25 6 -0.000000221 -0.000000050 0.000005439 26 6 0.000000389 -0.000001153 -0.000002001 27 6 -0.000000259 0.000001319 -0.000001031 28 6 0.000000214 -0.000000321 -0.000001958 29 6 -0.000000269 0.000002113 -0.000000829 30 6 -0.000000054 0.000001326 -0.000001359 31 6 -0.000000570 0.000001938 -0.000001127 32 1 0.000000413 -0.000001450 -0.000001938 33 1 0.000000136 -0.000001435 0.000001615 34 1 0.000000443 -0.000002632 0.000000991 35 1 -0.000000245 0.000002018 -0.000002396 36 1 -0.000000118 0.000001467 -0.000002674 37 1 0.000000126 0.000000678 -0.000004024 38 1 -0.000000396 0.000001563 0.000001894 39 1 -0.000000611 0.000002897 0.000000856 40 1 0.000000348 -0.000001599 0.000000101 41 1 -0.000000772 0.000003488 0.000001023 42 1 0.000000337 -0.000003153 0.000003527 43 1 0.000000913 -0.000003666 -0.000002058 44 1 -0.000000595 0.000001030 0.000006224 45 1 0.000000623 -0.000002397 -0.000002434 46 1 -0.000000349 0.000001957 -0.000000736 47 1 0.000000321 -0.000000983 -0.000002204 48 1 -0.000000669 0.000003395 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000062 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= 1.50D-11 DEPred=-8.25D-12 R=-1.82D+00 Trust test=-1.82D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21189 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-7.16126192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32855282D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11382 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 -0.00000 0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10963 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08540 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A81 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A84 3.14173 0.00000 0.00000 0.00000 0.00000 3.14173 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 -3.13838 0.00000 0.00000 0.00001 0.00001 -3.13837 D3 -0.00612 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12662 -0.00000 0.00000 -0.00001 -0.00001 3.12661 D5 -2.90019 0.00000 0.00000 0.00001 0.00001 -2.90018 D6 -0.82132 0.00000 0.00000 0.00001 0.00001 -0.82131 D7 1.30076 -0.00000 0.00000 0.00000 0.00000 1.30076 D8 3.02894 0.00000 0.00000 0.00002 0.00002 3.02896 D9 0.01402 0.00000 0.00000 -0.00000 -0.00000 0.01402 D10 -1.01989 0.00000 0.00000 0.00001 0.00001 -1.01988 D11 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-0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000159 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.336114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550564 2.613068 2 9 0 -3.555510 -0.924516 1.740368 3 9 0 -6.938734 -0.986757 -1.491345 4 8 0 -0.783480 0.306942 -1.221735 5 7 0 -2.203946 2.004660 0.784566 6 7 0 1.569244 -1.036897 0.238650 7 7 0 -1.994786 2.742638 -0.325207 8 7 0 -3.829917 3.466262 0.764814 9 7 0 8.696930 0.780174 -1.731250 10 6 0 -1.506684 -0.179443 -0.116626 11 6 0 -0.867546 -1.537791 0.291038 12 6 0 -1.387876 0.834089 1.047031 13 6 0 -2.976267 -0.397497 -0.489793 14 6 0 -0.783494 -2.491106 -0.903677 15 6 0 0.498766 -1.349442 0.899629 16 6 0 -3.934638 -0.764454 0.453126 17 6 0 -3.420278 -0.237456 -1.803047 18 6 0 2.669161 -0.932607 1.066608 19 6 0 -5.270055 -0.968576 0.152846 20 6 0 -4.752030 -0.433253 -2.158137 21 6 0 -3.306804 2.438552 1.412965 22 6 0 2.416283 -1.173651 2.389635 23 6 0 -5.651807 -0.795545 -1.168973 24 6 0 3.973953 -0.574160 0.479408 25 6 0 -2.993637 3.608030 -0.292539 26 6 0 5.158123 -0.666344 1.223101 27 6 0 4.034359 -0.132096 -0.848500 28 6 0 6.375392 -0.316872 0.660546 29 6 0 5.247179 0.218386 -1.422437 30 6 0 6.421054 0.127668 -0.666458 31 6 0 7.681722 0.489089 -1.256177 32 1 0 -1.519434 -1.969358 1.057732 33 1 0 -0.343568 1.144344 1.131969 34 1 0 -1.718992 0.407355 1.993653 35 1 0 -0.125217 -2.073253 -1.666064 36 1 0 -1.773568 -2.651016 -1.336577 37 1 0 -0.383516 -3.455329 -0.583062 38 1 0 -1.026594 1.241784 -1.341628 39 1 0 -2.695065 0.039508 -2.559108 40 1 0 -5.980302 -1.249154 0.920323 41 1 0 -5.093593 -0.310029 -3.178666 42 1 0 -3.674885 1.985481 2.323022 43 1 0 3.095587 -1.143312 3.228599 44 1 0 -3.115174 4.364814 -1.054116 45 1 0 5.135378 -1.024807 2.246397 46 1 0 3.117515 -0.064937 -1.422041 47 1 0 7.289583 -0.391407 1.238446 48 1 0 5.290856 0.562667 -2.449597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445126 0.000000 3 F 8.740848 4.679107 0.000000 4 O 4.531217 4.239657 6.295514 0.000000 5 N 4.975504 3.364574 6.045376 2.987509 0.000000 6 N 2.561245 5.341431 8.682228 3.077976 4.877095 7 N 5.885779 4.488929 6.301658 2.864199 1.349057 8 N 7.045052 4.506211 5.880848 4.817516 2.186425 9 N 9.345237 12.848361 15.737013 9.505879 11.254234 10 C 3.802577 2.863782 5.661164 1.407430 2.463458 11 C 2.834448 3.114773 6.351366 2.387172 3.818179 12 C 3.569796 2.876116 6.369525 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826806 14 C 3.953232 4.138750 6.363600 2.816068 5.007970 15 C 1.744557 4.162278 7.820786 2.981266 4.309048 16 C 5.225260 1.351425 3.585384 3.725969 3.282246 17 C 6.219613 3.611942 3.610836 2.754451 3.633495 18 C 2.535012 6.261034 9.942721 4.323624 5.696864 19 C 6.536649 2.337056 2.342687 4.862692 4.317433 20 C 7.373753 4.107473 2.352158 4.144168 4.593000 21 C 5.820240 3.388108 5.775697 4.225229 1.341433 22 C 1.715280 6.012149 10.129822 5.047042 5.833046 23 C 7.480533 3.588225 1.340398 4.991881 4.852341 24 C 3.981055 7.642354 11.096884 5.128684 6.701483 25 C 7.009120 4.999239 6.173573 4.079875 2.086759 26 C 4.698481 8.732790 12.401808 6.498243 7.843892 27 C 4.972888 8.058305 11.025083 4.852178 6.793311 28 C 6.073749 10.007900 13.503530 7.428430 8.888753 29 C 6.290311 9.423210 12.245554 6.034648 7.973763 30 C 6.755956 10.316576 13.431542 7.228125 8.945345 31 C 8.189652 11.715500 14.696637 8.467231 10.207253 32 H 2.789401 2.388156 6.068946 3.304412 4.041782 33 H 3.266411 3.868708 7.410775 2.536668 2.078904 34 H 3.217479 2.282725 6.429188 3.350221 2.061178 35 H 4.400464 4.968932 6.901812 2.509197 5.191924 36 H 4.818618 3.952684 5.428871 3.121375 5.134179 37 H 3.891816 4.675990 7.063265 3.836998 5.915729 38 H 5.159582 4.537287 6.319985 0.973348 2.547320 39 H 6.418938 4.489454 4.494670 2.348243 3.909370 40 H 6.954117 2.580209 2.608369 5.832393 4.986642 41 H 8.326056 5.190393 2.590281 4.773605 5.423565 42 H 5.677801 2.970155 5.834064 4.872681 2.128586 43 H 2.451421 6.819076 11.090085 6.079134 6.630843 44 H 7.964968 5.998337 6.591668 4.683077 3.127525 45 H 4.424148 8.706185 12.639475 6.988159 8.073431 46 H 4.904786 7.434310 10.098649 3.923797 6.121299 47 H 6.774657 10.869783 14.500041 8.468443 9.801747 48 H 7.116454 9.900793 12.364539 6.202467 8.289223 6 7 8 9 10 6 N 0.000000 7 N 5.225431 0.000000 8 N 7.050265 2.253771 0.000000 9 N 7.614864 10.960886 13.052483 0.000000 10 C 3.212909 2.969900 4.411974 10.375048 0.000000 11 C 2.488290 4.469061 5.834437 10.046980 1.555570 12 C 3.591465 2.427744 3.601604 10.460643 1.547726 13 C 4.647702 3.294062 4.151072 11.797952 1.531822 14 C 2.992493 5.403142 6.895999 10.063031 2.546811 15 C 1.296341 4.946023 6.476626 8.869424 2.534462 16 C 5.514793 4.082710 4.243474 12.911773 2.561604 17 C 5.450043 3.618978 4.525400 12.160077 2.551318 18 C 1.380655 6.098933 7.853608 6.862625 4.405109 19 C 6.840179 4.972829 4.702796 14.201571 3.854648 20 C 6.787303 4.587844 4.959854 13.510336 3.842455 21 C 6.101934 2.198886 1.322852 12.519023 3.526184 22 C 2.315796 6.493475 7.948828 7.761807 4.760196 23 C 7.360927 5.157954 5.022132 14.445945 4.320771 24 C 2.460633 6.875639 8.792432 5.387740 5.527064 25 C 6.532793 1.321996 1.355529 12.113464 4.072705 26 C 3.739854 8.073570 9.903198 4.831538 6.815541 27 C 2.842068 6.699889 8.797602 4.832293 5.589368 28 C 4.878062 8.966169 10.884453 3.509093 7.921490 29 C 4.226364 7.747375 9.885669 3.508811 6.890433 30 C 5.071045 8.819348 10.875531 2.595989 7.952714 31 C 6.474992 9.978978 12.060921 1.158047 9.282904 32 H 3.328710 4.933699 5.913552 10.941318 2.140812 33 H 3.035568 2.721108 4.204848 9.490060 2.159685 34 H 3.997298 3.302533 3.914456 11.068213 2.200609 35 H 2.751939 5.337227 7.093674 9.272355 2.809934 36 H 4.032508 5.492114 6.787158 11.025433 2.769149 37 H 3.215167 6.409171 7.848750 10.085252 3.494352 38 H 3.798426 2.055012 4.152593 9.742269 1.936751 39 H 5.212526 3.575978 4.907035 11.446025 2.725052 40 H 7.583230 5.776685 5.184929 15.052247 4.715167 41 H 7.523283 5.202270 5.604310 13.909064 4.717951 42 H 6.401583 3.226320 2.155171 13.074850 3.916615 43 H 3.358696 7.324073 8.676464 7.724956 5.770656 44 H 7.265913 2.101911 2.150991 12.362603 4.910845 45 H 4.092493 8.464397 10.136138 5.635981 7.100387 46 H 2.469766 5.934741 8.094352 5.651521 4.806292 47 H 5.842818 9.923042 11.779186 3.488885 8.902554 48 H 4.861654 7.895941 10.097119 3.487789 7.224959 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530142 0.000000 14 C 1.530758 3.902238 3.059862 0.000000 15 C 1.507536 2.889455 3.861677 2.489879 0.000000 16 C 3.167235 3.064973 1.393639 3.840828 4.494068 17 C 3.548592 3.660848 1.395491 3.583356 4.888750 18 C 3.670975 4.425059 5.880442 4.269868 2.216360 19 C 4.441305 4.372697 2.449608 4.854232 5.829412 20 C 4.723101 4.816304 2.436798 4.643029 6.144932 21 C 4.797916 2.527943 3.431168 6.002954 5.393957 22 C 3.914108 4.506133 6.162234 4.777046 2.434727 23 C 5.056849 5.074198 2.788950 5.161956 6.512716 24 C 4.940059 5.572663 7.019696 5.312335 3.585327 25 C 5.598241 3.473855 4.010419 6.515957 6.180184 26 C 6.159290 6.718065 8.317127 6.569304 4.720261 27 C 5.225246 5.824704 7.024812 5.364670 4.127748 28 C 7.354409 7.857633 9.422490 7.643542 5.971440 29 C 6.588628 7.106427 8.299048 6.631702 5.513392 30 C 7.537523 8.025862 9.413643 7.669405 6.301427 31 C 8.921441 9.363834 10.722225 8.981409 7.721564 32 H 1.095001 2.806552 2.643472 2.158924 2.117174 33 H 2.859294 1.092727 3.455213 4.189736 2.642437 34 H 2.721663 1.089878 2.897591 4.203660 3.033426 35 H 2.160560 4.172268 3.510023 1.090488 2.737889 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010161 1.092017 2.722417 38 H 3.227527 2.449986 2.685906 3.766347 3.750254 39 H 3.735107 3.917185 2.133568 3.577508 4.908421 40 H 5.159417 5.044435 3.426072 5.645904 6.479877 41 H 5.604080 5.735665 3.423559 5.339441 6.999096 42 H 4.942020 2.860817 3.752144 6.229893 5.528754 43 H 4.948869 5.363842 7.158918 5.825764 3.494292 44 H 6.457709 4.456949 4.797641 7.243135 7.037783 45 H 6.334167 6.888164 8.583650 6.863384 4.839147 46 H 4.580901 5.215660 6.173643 4.623080 3.727996 47 H 8.291594 8.765659 10.410309 8.612317 6.866427 48 H 7.060377 7.543576 8.550326 6.972312 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767528 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402163 4.185287 6.869995 4.129258 4.805071 22 C 6.652196 7.247103 1.368375 8.007814 8.521452 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910924 7.745814 1.475049 9.258180 9.116978 25 C 4.534326 4.153483 7.384575 5.130865 4.785851 26 C 9.125831 9.106618 2.508050 10.487311 10.473693 27 C 8.099322 7.516241 2.484396 9.395452 8.888559 28 C 10.321825 10.101027 3.778910 11.674712 11.479462 29 C 9.422817 8.687777 3.763815 10.700589 10.047391 30 C 10.454172 9.913475 4.266662 11.770941 11.286167 31 C 11.808171 11.139180 5.704587 13.109487 12.500498 32 H 2.765963 3.846654 4.315005 3.985918 4.811560 33 H 4.123121 4.470999 3.659854 5.449164 5.722600 34 H 2.942014 4.210117 4.680898 4.229870 5.209923 35 H 4.551441 3.774433 4.071501 5.567594 4.933472 36 H 3.381180 2.958804 5.335361 4.156249 3.803245 37 H 4.574381 4.589662 4.290032 5.532067 5.540553 38 H 3.962683 2.851453 4.917945 5.012595 4.165490 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413395 41 H 3.839217 2.167389 8.869628 3.400558 1.083203 42 H 3.335585 4.693689 7.095121 3.997585 5.204930 43 H 7.567751 8.282182 2.213694 8.914862 9.544957 44 H 5.408575 4.672780 8.125187 5.877526 5.188410 45 H 9.249259 9.498272 2.735439 10.614101 10.840235 46 H 7.330651 6.551158 2.673434 8.581851 7.912474 47 H 11.257843 11.134429 4.655182 12.619674 12.511554 48 H 9.762008 8.771664 4.633878 10.984091 10.096354 21 22 23 24 25 21 C 0.000000 22 C 6.837808 0.000000 23 C 4.756556 8.826140 0.000000 24 C 7.934569 2.536670 9.768390 0.000000 25 C 2.091530 7.702322 5.217804 8.162961 0.000000 26 C 9.018393 3.022557 11.072186 1.401369 9.328378 27 C 8.100316 3.766766 9.714149 1.400860 7.980624 28 C 10.094721 4.404357 12.174965 2.421965 10.202545 29 C 9.281124 4.948094 10.948982 2.422034 8.982060 30 C 10.212512 5.203012 12.118533 2.791751 10.044359 31 C 11.474860 6.616759 13.395555 4.229693 11.163318 32 H 4.769754 4.230483 4.838653 5.697222 5.924843 33 H 3.245721 3.817277 6.102041 4.692555 3.888681 34 H 2.642746 4.444872 5.188083 5.972096 4.134696 35 H 6.321336 4.870031 5.694106 4.863489 6.510867 36 H 5.984521 5.798459 4.302511 6.375354 6.461752 37 H 6.875141 4.677805 5.930652 5.330807 7.535793 38 H 3.770861 5.622282 5.056987 5.623104 3.250995 39 H 4.680491 7.217180 3.372257 7.354248 4.238022 40 H 4.581426 8.524507 2.163060 9.986852 5.829532 41 H 5.641842 9.388826 2.141541 9.781189 5.300069 42 H 1.081185 6.861988 4.882249 8.273778 3.152447 43 H 7.557572 1.079923 9.796759 2.941685 8.488364 44 H 3.135873 8.551668 5.751261 8.775014 1.080506 45 H 9.162963 2.726930 11.317273 2.161999 9.694857 46 H 7.454971 4.031110 8.803343 2.146696 7.218909 47 H 10.969163 5.068155 13.169608 3.406309 11.139301 48 H 9.610311 5.890343 11.100749 3.406711 9.086251 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805510 6.152550 8.075688 7.531568 8.391764 33 H 5.792711 4.971699 6.892155 6.216014 7.073053 34 H 7.002949 6.439712 8.235334 7.760987 8.568242 35 H 6.183878 4.662464 7.124317 5.845819 6.978319 36 H 7.651093 6.349425 8.708747 7.584967 8.678824 37 H 6.461457 5.534614 7.555084 6.775356 7.690708 38 H 6.962005 5.267254 7.824800 6.357208 7.560726 39 H 8.745050 6.945558 9.631529 8.025164 9.310936 40 H 11.157771 10.230835 12.393538 11.562807 12.578042 41 H 11.162446 9.422358 12.094511 10.502148 11.793637 42 H 9.287844 8.600879 10.443789 9.836377 10.691887 43 H 2.916089 4.304252 4.246765 5.302424 5.276892 44 H 9.947146 8.448685 10.720498 9.341170 10.442381 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398683 3.329161 0.000000 34 H 9.946934 2.562135 1.782539 0.000000 35 H 8.226901 3.061650 4.269613 4.699688 0.000000 36 H 9.963395 2.502390 4.747987 4.521841 1.777480 37 H 9.003309 2.488096 4.909166 4.831489 1.774751 38 H 8.741202 4.038719 2.568015 3.507105 3.450682 39 H 10.467925 4.301067 4.513784 4.670724 3.444620 40 H 13.943082 4.520720 6.127512 4.696256 6.453724 41 H 12.943849 5.785763 6.577196 6.217351 5.484677 42 H 12.000932 4.678427 3.636454 2.534656 6.707181 43 H 6.618956 5.166570 4.632172 5.206711 5.932629 44 H 11.473231 6.864985 4.778305 5.186492 7.124818 45 H 4.587350 6.825806 5.997166 7.006950 6.639310 46 H 4.600700 5.592620 4.468156 5.939851 3.822067 47 H 2.674358 8.951054 7.786839 9.075395 8.139044 48 H 2.673183 8.067996 6.701693 8.300878 6.074195 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963822 4.801233 0.000000 39 H 3.095586 4.632699 2.389878 0.000000 40 H 4.975482 6.200918 5.988357 4.955792 0.000000 41 H 4.460501 6.230160 4.724755 2.501792 4.297665 42 H 6.205222 6.991484 4.582161 5.346218 4.212526 43 H 6.842710 5.654939 6.600609 8.272138 9.365420 44 H 7.148535 8.296895 3.768043 4.598887 6.604848 45 H 7.950836 6.661190 7.482062 9.248863 11.196746 46 H 5.533336 4.945287 4.345990 5.923674 9.468860 47 H 9.689029 8.460612 8.859057 10.691132 13.301382 48 H 7.840451 7.199079 6.449726 8.003788 11.902859 41 42 43 44 45 41 H 0.000000 42 H 6.127860 0.000000 43 H 10.431207 7.513236 0.000000 44 H 5.502909 4.168880 9.341020 0.000000 45 H 11.600606 9.310662 2.267048 10.392930 0.000000 46 H 8.400482 8.022869 4.774078 7.655356 4.295411 47 H 13.147644 11.271445 4.702730 11.667752 2.461252 48 H 10.446526 10.256062 6.322300 9.330864 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6610958482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2942. 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 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000928 -0.000002936 -0.000001947 2 9 0.000000456 -0.000002354 -0.000000128 3 9 -0.000000287 0.000001199 0.000000606 4 8 -0.000000321 0.000001263 0.000000700 5 7 0.000000028 -0.000001060 0.000003794 6 7 0.000000097 -0.000000088 -0.000001813 7 7 -0.000000159 0.000000389 0.000003981 8 7 0.000000114 -0.000001654 0.000005287 9 7 -0.000000430 0.000002621 -0.000001146 10 6 -0.000000081 -0.000000123 0.000000071 11 6 0.000000219 -0.000000669 -0.000001688 12 6 0.000000130 -0.000001431 0.000001591 13 6 -0.000000044 0.000000285 0.000000266 14 6 -0.000000102 0.000001152 -0.000002739 15 6 0.000000154 -0.000001086 -0.000001511 16 6 0.000000122 -0.000000944 -0.000000018 17 6 -0.000000257 0.000001941 0.000000908 18 6 0.000000296 -0.000001081 -0.000001499 19 6 0.000000291 -0.000000603 0.000000421 20 6 -0.000000478 0.000002250 0.000000718 21 6 0.000000005 -0.000001967 0.000003646 22 6 0.000000614 -0.000002911 -0.000001860 23 6 -0.000000360 0.000001055 0.000000551 24 6 0.000000212 -0.000000248 -0.000001558 25 6 -0.000000681 0.000000490 0.000005164 26 6 0.000000458 -0.000001081 -0.000001882 27 6 -0.000000146 0.000001329 -0.000001193 28 6 0.000000226 -0.000000252 -0.000001989 29 6 -0.000000226 0.000002090 -0.000000955 30 6 -0.000000156 0.000001226 -0.000001366 31 6 -0.000000586 0.000002193 -0.000001079 32 1 0.000000462 -0.000001405 -0.000001986 33 1 0.000000249 -0.000001390 0.000001578 34 1 0.000000490 -0.000002540 0.000001052 35 1 -0.000000276 0.000001996 -0.000002402 36 1 -0.000000149 0.000001500 -0.000002701 37 1 0.000000109 0.000000653 -0.000004012 38 1 -0.000000431 0.000001529 0.000001852 39 1 -0.000000678 0.000002879 0.000000785 40 1 0.000000283 -0.000001606 0.000000025 41 1 -0.000000785 0.000003463 0.000000951 42 1 0.000000545 -0.000003122 0.000003308 43 1 0.000000855 -0.000003828 -0.000002102 44 1 -0.000000558 0.000001011 0.000006193 45 1 0.000000613 -0.000002351 -0.000002430 46 1 -0.000000398 0.000001911 -0.000000763 47 1 0.000000293 -0.000000978 -0.000002183 48 1 -0.000000663 0.000003285 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000110 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -1.96D-11 DEPred=-2.34D-11 R= 8.37D-01 Trust test= 8.37D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21188 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.82275848D-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: 0.32656 0.67344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 -0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 -0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 0.00000 2.49821 R13 2.49983 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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 0.000024 0.000004 NO Predicted change in Energy=-5.424710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757915 -1.550545 2.613070 2 9 0 -3.555518 -0.924512 1.740363 3 9 0 -6.938722 -0.986775 -1.491370 4 8 0 -0.783479 0.306966 -1.221721 5 7 0 -2.203964 2.004664 0.784587 6 7 0 1.569248 -1.036884 0.238651 7 7 0 -1.994805 2.742653 -0.325180 8 7 0 -3.829957 3.466242 0.764830 9 7 0 8.696944 0.780122 -1.731268 10 6 0 -1.506685 -0.179429 -0.116618 11 6 0 -0.867542 -1.537776 0.291040 12 6 0 -1.387885 0.834097 1.047045 13 6 0 -2.976265 -0.397490 -0.489794 14 6 0 -0.783488 -2.491087 -0.903679 15 6 0 0.498769 -1.349425 0.899631 16 6 0 -3.934639 -0.764452 0.453119 17 6 0 -3.420269 -0.237451 -1.803050 18 6 0 2.669166 -0.932596 1.066608 19 6 0 -5.270053 -0.968582 0.152831 20 6 0 -4.752018 -0.433256 -2.158148 21 6 0 -3.306835 2.438534 1.412978 22 6 0 2.416288 -1.173639 2.389636 23 6 0 -5.651799 -0.795553 -1.168990 24 6 0 3.973960 -0.574159 0.479405 25 6 0 -2.993669 3.608030 -0.292515 26 6 0 5.158127 -0.666324 1.223105 27 6 0 4.034370 -0.132125 -0.848513 28 6 0 6.375397 -0.316864 0.660545 29 6 0 5.247192 0.218344 -1.422454 30 6 0 6.421064 0.127644 -0.666468 31 6 0 7.681734 0.489051 -1.256192 32 1 0 -1.519429 -1.969348 1.057732 33 1 0 -0.343579 1.144359 1.131984 34 1 0 -1.718998 0.407356 1.993665 35 1 0 -0.125214 -2.073228 -1.666065 36 1 0 -1.773563 -2.650998 -1.336578 37 1 0 -0.383506 -3.455308 -0.583068 38 1 0 -1.026599 1.241806 -1.341613 39 1 0 -2.695053 0.039517 -2.559107 40 1 0 -5.980303 -1.249165 0.920304 41 1 0 -5.093574 -0.310035 -3.178680 42 1 0 -3.674917 1.985452 2.323029 43 1 0 3.095593 -1.143305 3.228599 44 1 0 -3.115210 4.364817 -1.054088 45 1 0 5.135379 -1.024762 2.246409 46 1 0 3.117528 -0.064981 -1.422059 47 1 0 7.289587 -0.391385 1.238450 48 1 0 5.290872 0.562601 -2.449622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445136 0.000000 3 F 8.740851 4.679107 0.000000 4 O 4.531211 4.239656 6.295513 0.000000 5 N 4.975499 3.364562 6.045380 2.987512 0.000000 6 N 2.561245 5.341441 8.682225 3.077977 4.877108 7 N 5.885774 4.488918 6.301662 2.864205 1.349058 8 N 7.045049 4.506185 5.880834 4.817514 2.186425 9 N 9.345238 12.848378 15.737011 9.505890 11.254280 10 C 3.802574 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351362 2.387171 3.818180 12 C 3.569792 2.876113 6.369529 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416669 2.826807 14 C 3.953235 4.138751 6.363587 2.816070 5.007971 15 C 1.744558 4.162286 7.820785 2.981263 4.309051 16 C 5.225265 1.351425 3.585384 3.725968 3.282242 17 C 6.219611 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261046 9.942721 4.323624 5.696879 19 C 6.536655 2.337056 2.342687 4.862691 4.317431 20 C 7.373752 4.107473 2.352159 4.144168 4.593008 21 C 5.820238 3.388083 5.775689 4.225228 1.341433 22 C 1.715279 6.012161 10.129824 5.047039 5.833054 23 C 7.480536 3.588225 1.340398 4.991880 4.852344 24 C 3.981055 7.642368 11.096883 5.128687 6.701508 25 C 7.009116 4.999220 6.173567 4.079877 2.086759 26 C 4.698480 8.732802 12.401807 6.498242 7.843906 27 C 4.972889 8.058322 11.025082 4.852190 6.793356 28 C 6.073749 10.007913 13.503529 7.428432 8.888775 29 C 6.290312 9.423228 12.245552 6.034661 7.973812 30 C 6.755957 10.316591 13.431540 7.228133 8.945383 31 C 8.189653 11.715516 14.696635 8.467241 10.207295 32 H 2.789403 2.388163 6.068946 3.304412 4.041778 33 H 3.266407 3.868708 7.410777 2.536665 2.078904 34 H 3.217474 2.282726 6.429198 3.350222 2.061178 35 H 4.400467 4.968932 6.901796 2.509199 5.191927 36 H 4.818620 3.952681 5.428855 3.121380 5.134178 37 H 3.891820 4.675995 7.063252 3.836999 5.915729 38 H 5.159577 4.537283 6.319984 0.973348 2.547325 39 H 6.418933 4.489454 4.494670 2.348243 3.909381 40 H 6.954126 2.580209 2.608369 5.832392 4.986638 41 H 8.326053 5.190393 2.590282 4.773604 5.423575 42 H 5.677799 2.970125 5.834054 4.872677 2.128586 43 H 2.451420 6.819090 11.090089 6.079131 6.630853 44 H 7.964965 5.998319 6.591661 4.683079 3.127525 45 H 4.424147 8.706194 12.639475 6.988154 8.073431 46 H 4.904788 7.434329 10.098647 3.923817 6.121356 47 H 6.774656 10.869794 14.500040 8.468443 9.801762 48 H 7.116456 9.900813 12.364537 6.202486 8.289283 6 7 8 9 10 6 N 0.000000 7 N 5.225446 0.000000 8 N 7.050278 2.253771 0.000000 9 N 7.614864 10.960936 13.052548 0.000000 10 C 3.212913 2.969903 4.411968 10.375061 0.000000 11 C 2.488290 4.469063 5.834430 10.046979 1.555570 12 C 3.591477 2.427744 3.601603 10.460675 1.547727 13 C 4.647703 3.294064 4.151059 11.797960 1.531821 14 C 2.992489 5.403146 6.895989 10.063017 2.546810 15 C 1.296341 4.946027 6.476627 8.869424 2.534463 16 C 5.514798 4.082706 4.243453 12.911784 2.561604 17 C 5.450038 3.618987 4.525394 12.160077 2.551318 18 C 1.380655 6.098948 7.853627 6.862625 4.405113 19 C 6.840180 4.972827 4.702774 14.201578 3.854647 20 C 6.787298 4.587852 4.959847 13.510333 3.842455 21 C 6.101947 2.198886 1.322851 12.519078 3.526178 22 C 2.315796 6.493483 7.948841 7.761809 4.760198 23 C 7.360924 5.157957 5.022117 14.445945 4.320771 24 C 2.460633 6.875664 8.792464 5.387740 5.527072 25 C 6.532808 1.321996 1.355529 12.113527 4.072703 26 C 3.739855 8.073584 9.903221 4.831538 6.815544 27 C 2.842066 6.699939 8.797657 4.832293 5.589382 28 C 4.878063 8.966192 10.884486 3.509093 7.921496 29 C 4.226362 7.747430 9.885731 3.508811 6.890448 30 C 5.071044 8.819389 10.875583 2.595989 7.952725 31 C 6.474992 9.979024 12.060980 1.158047 9.282916 32 H 3.328710 4.933699 5.913541 10.941316 2.140811 33 H 3.035584 2.721106 4.204851 9.490098 2.159684 34 H 3.997307 3.302533 3.914456 11.068240 2.200611 35 H 2.751937 5.337233 7.093666 9.272343 2.809933 36 H 4.032505 5.492117 6.787143 11.025420 2.769149 37 H 3.215159 6.409175 7.848740 10.085227 3.494352 38 H 3.798431 2.055019 4.152594 9.742293 1.936750 39 H 5.212519 3.575993 4.907037 11.446022 2.725052 40 H 7.583234 5.776680 5.184903 15.052257 4.715167 41 H 7.523275 5.202282 5.604308 13.909056 4.717950 42 H 6.401594 3.226319 2.155170 13.074903 3.916607 43 H 3.358696 7.324082 8.676482 7.724959 5.770658 44 H 7.265927 2.101911 2.150991 12.362670 4.910842 45 H 4.092496 8.464397 10.136145 5.635981 7.100387 46 H 2.469762 5.934805 8.094416 5.651521 4.806311 47 H 5.842820 9.923058 11.779213 3.488884 8.902558 48 H 4.861651 7.896011 10.097196 3.487790 7.224977 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059856 0.000000 15 C 1.507536 2.889458 3.861677 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840823 4.494072 17 C 3.548587 3.660852 1.395490 3.583344 4.888745 18 C 3.670975 4.425071 5.880444 4.269865 2.216360 19 C 4.441304 4.372699 2.449608 4.854225 5.829414 20 C 4.723096 4.816309 2.436798 4.643015 6.144928 21 C 4.797910 2.527942 3.431158 6.002944 5.393958 22 C 3.914108 4.506139 6.162236 4.777045 2.434727 23 C 5.056846 5.074202 2.788950 5.161944 6.512715 24 C 4.940059 5.572682 7.019700 5.312329 3.585328 25 C 5.598239 3.473855 4.010413 6.515953 6.180186 26 C 6.159291 6.718076 8.317129 6.569304 4.720262 27 C 5.225244 5.824738 7.024820 5.364653 4.127747 28 C 7.354409 7.857649 9.422493 7.643539 5.971440 29 C 6.588626 7.106463 8.299057 6.631684 5.513392 30 C 7.537522 8.025889 9.413649 7.669393 6.301427 31 C 8.921440 9.363864 10.722232 8.981396 7.721564 32 H 1.095001 2.806550 2.643473 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189739 2.642443 34 H 2.721663 1.089878 2.897596 4.203659 3.033428 35 H 2.160560 4.172271 3.510015 1.090488 2.737890 36 H 2.170087 4.239846 2.691067 1.092347 3.443576 37 H 2.162241 4.697345 4.010157 1.092017 2.722416 38 H 3.227527 2.449988 2.685905 3.766348 3.750253 39 H 3.735102 3.917190 2.133568 3.577496 4.908414 40 H 5.159418 5.044437 3.426072 5.645898 6.479881 41 H 5.604074 5.735670 3.423559 5.339425 6.999090 42 H 4.942010 2.860816 3.752132 6.229880 5.528755 43 H 4.948869 5.363849 7.158921 5.825762 3.494291 44 H 6.457708 4.456949 4.797635 7.243133 7.037786 45 H 6.334170 6.888164 8.583650 6.863392 4.839149 46 H 4.580898 5.215704 6.173654 4.623055 3.727994 47 H 8.291595 8.765670 10.410311 8.612317 6.866428 48 H 7.060374 7.543619 8.550337 6.972288 6.151226 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634372 6.767525 0.000000 19 C 1.383897 2.789575 7.991714 0.000000 20 C 2.756178 1.392117 8.106933 2.428078 0.000000 21 C 3.402145 4.185284 6.870013 4.129242 4.805067 22 C 6.652204 7.247100 1.368375 8.007820 8.521450 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910932 7.745811 1.475049 9.258185 9.116974 25 C 4.534313 4.153484 7.384593 5.130851 4.785851 26 C 9.125838 9.106614 2.508051 10.487316 10.473689 27 C 8.099333 7.516241 2.484396 9.395458 8.888556 28 C 10.321832 10.101024 3.778910 11.674717 11.479458 29 C 9.422828 8.687777 3.763815 10.700596 10.047389 30 C 10.454182 9.913473 4.266662 11.770947 11.286163 31 C 11.808181 11.139180 5.704587 13.109494 12.500494 32 H 2.765967 3.846653 4.315005 3.985920 4.811558 33 H 4.123122 4.471000 3.659871 5.449166 5.722602 34 H 2.942020 4.210124 4.680908 4.229878 5.209932 35 H 4.551435 3.774418 4.071499 5.567584 4.933454 36 H 3.381173 2.958792 5.335359 4.156238 3.803229 37 H 4.574379 4.589651 4.290025 5.532061 5.540539 38 H 3.962680 2.851452 4.917950 5.012592 4.165490 39 H 3.355063 1.083638 6.547187 3.873177 2.148345 40 H 2.153589 3.872209 8.656497 1.082680 3.413394 41 H 3.839217 2.167389 8.869622 3.400558 1.083203 42 H 3.335564 4.693684 7.095139 3.997566 5.204924 43 H 7.567760 8.282181 2.213694 8.914870 9.544957 44 H 5.408562 4.672780 8.125205 5.877512 5.188410 45 H 9.249264 9.498268 2.735439 10.614105 10.840231 46 H 7.330663 6.551160 2.673434 8.581859 7.912472 47 H 11.257850 11.134425 4.655182 12.619678 12.511550 48 H 9.762020 8.771666 4.633879 10.984099 10.096352 21 22 23 24 25 21 C 0.000000 22 C 6.837821 0.000000 23 C 4.756546 8.826142 0.000000 24 C 7.934598 2.536670 9.768390 0.000000 25 C 2.091530 7.702333 5.217797 8.162991 0.000000 26 C 9.018413 3.022556 11.072186 1.401369 9.328397 27 C 8.100365 3.766768 9.714150 1.400860 7.980679 28 C 10.094751 4.404357 12.174965 2.421965 10.202575 29 C 9.281179 4.948096 10.948983 2.422034 8.982123 30 C 10.212557 5.203013 12.118533 2.791752 10.044408 31 C 11.474911 6.616760 13.395555 4.229693 11.163375 32 H 4.769743 4.230484 4.838653 5.697222 5.924837 33 H 3.245725 3.817286 6.102043 4.692580 3.888682 34 H 2.642746 4.444877 5.188092 5.972112 4.134697 35 H 6.321330 4.870031 5.694091 4.863484 6.510866 36 H 5.984507 5.798458 4.302497 6.375349 6.461747 37 H 6.875132 4.677802 5.930642 5.330795 7.535790 38 H 3.770862 5.622283 5.056986 5.623115 3.250999 39 H 4.680494 7.217175 3.372257 7.354243 4.238030 40 H 4.581407 8.524517 2.163060 9.986860 5.829516 41 H 5.641843 9.388822 2.141541 9.781182 5.300074 42 H 1.081185 6.862002 4.882237 8.273806 3.152447 43 H 7.557588 1.079923 9.796764 2.941686 8.488377 44 H 3.135873 8.551678 5.751253 8.775045 1.080506 45 H 9.162969 2.726927 11.317273 2.161999 9.694860 46 H 7.455029 4.031113 8.803345 2.146696 7.218976 47 H 10.969186 5.068154 13.169608 3.406309 11.139324 48 H 9.610378 5.890346 11.100750 3.406712 9.086330 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805511 6.152548 8.075689 7.531565 8.391763 33 H 5.792724 4.971742 6.892175 6.216058 7.073086 34 H 7.002957 6.439741 8.235347 7.761017 8.568265 35 H 6.183880 4.662447 7.124316 5.845801 6.978309 36 H 7.651094 6.349410 8.708745 7.584952 8.678814 37 H 6.461454 5.534585 7.555076 6.775326 7.690688 38 H 6.962009 5.267280 7.824809 6.357236 7.560745 39 H 8.745043 6.945554 9.631523 8.025161 9.310931 40 H 11.157778 10.230844 12.393546 11.562817 12.578051 41 H 11.162439 9.422351 12.094503 10.502140 11.793628 42 H 9.287864 8.600925 10.443818 9.836429 10.691931 43 H 2.916087 4.304256 4.246765 5.302429 5.276895 44 H 9.947166 8.448742 10.720529 9.341237 10.442434 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800989 0.000000 33 H 8.398718 3.329161 0.000000 34 H 9.946960 2.562132 1.782539 0.000000 35 H 8.226889 3.061650 4.269617 4.699688 0.000000 36 H 9.963383 2.502390 4.747988 4.521839 1.777480 37 H 9.003286 2.488097 4.909169 4.831488 1.774751 38 H 8.741224 4.038719 2.568014 3.507107 3.450683 39 H 10.467921 4.301064 4.513786 4.670730 3.444602 40 H 13.943091 4.520724 6.127513 4.696263 6.453716 41 H 12.943840 5.785760 6.577198 6.217360 5.484657 42 H 12.000982 4.678413 3.636459 2.534657 6.707171 43 H 6.618959 5.166570 4.632182 5.206717 5.932629 44 H 11.473292 6.864980 4.778305 5.186492 7.124817 45 H 4.587349 6.825809 5.997167 7.006948 6.639320 46 H 4.600699 5.592616 4.468211 5.939887 3.822038 47 H 2.674358 8.951055 7.786852 9.075403 8.139046 48 H 2.673183 8.067993 6.701745 8.300915 6.074170 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963825 4.801233 0.000000 39 H 3.095576 4.632686 2.389881 0.000000 40 H 4.975472 6.200914 5.988355 4.955792 0.000000 41 H 4.460485 6.230144 4.724756 2.501792 4.297665 42 H 6.205203 6.991471 4.582161 5.346218 4.212504 43 H 6.842709 5.654935 6.600610 8.272133 9.365432 44 H 7.148531 8.296893 3.768046 4.598896 6.604830 45 H 7.950844 6.661200 7.482058 9.248856 11.196753 46 H 5.533314 4.945247 4.346027 5.923673 9.468870 47 H 9.689030 8.460609 8.859062 10.691125 13.301390 48 H 7.840429 7.199040 6.449763 8.003787 11.902869 41 42 43 44 45 41 H 0.000000 42 H 6.127858 0.000000 43 H 10.431204 7.513254 0.000000 44 H 5.502914 4.168881 9.341033 0.000000 45 H 11.600599 9.310669 2.267041 10.392933 0.000000 46 H 8.400475 8.022921 4.774084 7.655426 4.295411 47 H 13.147636 11.271469 4.702728 11.667776 2.461252 48 H 10.446518 10.256124 6.322306 9.330948 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617383 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6606491850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3684. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3684. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3358 2814. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000720 -0.000003154 -0.000001966 2 9 0.000000487 -0.000002419 -0.000000156 3 9 -0.000000291 0.000001290 0.000000639 4 8 -0.000000367 0.000001381 0.000000663 5 7 0.000000098 -0.000001122 0.000002919 6 7 0.000000163 -0.000000236 -0.000001531 7 7 -0.000000414 0.000000159 0.000003922 8 7 -0.000000111 -0.000001129 0.000005238 9 7 -0.000000447 0.000002793 -0.000001124 10 6 0.000000053 0.000000004 0.000000327 11 6 0.000000198 -0.000000467 -0.000001534 12 6 0.000000184 -0.000001395 0.000001468 13 6 -0.000000074 0.000000357 0.000000330 14 6 -0.000000043 0.000001021 -0.000002763 15 6 0.000000331 -0.000001056 -0.000001685 16 6 0.000000164 -0.000000894 0.000000239 17 6 -0.000000472 0.000001937 0.000000628 18 6 0.000000299 -0.000001113 -0.000001763 19 6 0.000000078 -0.000000605 0.000000199 20 6 -0.000000518 0.000002262 0.000000789 21 6 0.000000197 -0.000002042 0.000004027 22 6 0.000000719 -0.000002748 -0.000001920 23 6 -0.000000209 0.000000985 0.000000516 24 6 0.000000135 -0.000000312 -0.000001584 25 6 -0.000000232 0.000000080 0.000005330 26 6 0.000000363 -0.000001158 -0.000001981 27 6 -0.000000234 0.000001323 -0.000001044 28 6 0.000000211 -0.000000328 -0.000001920 29 6 -0.000000326 0.000002133 -0.000000898 30 6 -0.000000090 0.000001295 -0.000001352 31 6 -0.000000488 0.000002036 -0.000001153 32 1 0.000000417 -0.000001437 -0.000001948 33 1 0.000000178 -0.000001427 0.000001604 34 1 0.000000453 -0.000002601 0.000001030 35 1 -0.000000258 0.000002008 -0.000002399 36 1 -0.000000137 0.000001478 -0.000002689 37 1 0.000000116 0.000000668 -0.000004020 38 1 -0.000000417 0.000001558 0.000001886 39 1 -0.000000628 0.000002894 0.000000829 40 1 0.000000328 -0.000001598 0.000000075 41 1 -0.000000767 0.000003484 0.000001009 42 1 0.000000404 -0.000003147 0.000003496 43 1 0.000000897 -0.000003726 -0.000002059 44 1 -0.000000600 0.000001029 0.000006216 45 1 0.000000628 -0.000002404 -0.000002442 46 1 -0.000000356 0.000001958 -0.000000741 47 1 0.000000326 -0.000001000 -0.000002193 48 1 -0.000000667 0.000003385 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001709 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 0.000000035 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= -1.77D-11 DEPred=-5.42D-11 R= 3.27D-01 Trust test= 3.27D-01 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21189 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.11973386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32855289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 -0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 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0.00804 0.00000 0.00000 0.00000 0.00000 0.00804 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12059 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00105 0.00000 0.00000 0.00000 0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.183721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550559 2.613068 2 9 0 -3.555510 -0.924514 1.740368 3 9 0 -6.938734 -0.986761 -1.491345 4 8 0 -0.783482 0.306943 -1.221736 5 7 0 -2.203948 2.004661 0.784565 6 7 0 1.569245 -1.036895 0.238650 7 7 0 -1.994790 2.742639 -0.325208 8 7 0 -3.829919 3.466264 0.764816 9 7 0 8.696932 0.780169 -1.731249 10 6 0 -1.506685 -0.179442 -0.116626 11 6 0 -0.867546 -1.537790 0.291038 12 6 0 -1.387877 0.834090 1.047030 13 6 0 -2.976268 -0.397498 -0.489793 14 6 0 -0.783492 -2.491105 -0.903678 15 6 0 0.498766 -1.349439 0.899628 16 6 0 -3.934639 -0.764454 0.453126 17 6 0 -3.420279 -0.237458 -1.803047 18 6 0 2.669162 -0.932605 1.066608 19 6 0 -5.270055 -0.968577 0.152846 20 6 0 -4.752031 -0.433256 -2.158137 21 6 0 -3.306804 2.438553 1.412966 22 6 0 2.416283 -1.173648 2.389636 23 6 0 -5.651808 -0.795547 -1.168972 24 6 0 3.973954 -0.574160 0.479408 25 6 0 -2.993640 3.608032 -0.292538 26 6 0 5.158124 -0.666348 1.223100 27 6 0 4.034360 -0.132092 -0.848499 28 6 0 6.375393 -0.316877 0.660545 29 6 0 5.247180 0.218388 -1.422435 30 6 0 6.421056 0.127666 -0.666457 31 6 0 7.681724 0.489086 -1.256177 32 1 0 -1.519434 -1.969358 1.057731 33 1 0 -0.343569 1.144346 1.131967 34 1 0 -1.718992 0.407356 1.993652 35 1 0 -0.125215 -2.073251 -1.666065 36 1 0 -1.773567 -2.651015 -1.336579 37 1 0 -0.383513 -3.455327 -0.583064 38 1 0 -1.026596 1.241784 -1.341630 39 1 0 -2.695065 0.039504 -2.559108 40 1 0 -5.980302 -1.249155 0.920324 41 1 0 -5.093593 -0.310034 -3.178666 42 1 0 -3.674884 1.985483 2.323024 43 1 0 3.095587 -1.143309 3.228599 44 1 0 -3.115178 4.364815 -1.054115 45 1 0 5.135378 -1.024814 2.246395 46 1 0 3.117516 -0.064930 -1.422039 47 1 0 7.289585 -0.391416 1.238444 48 1 0 5.290857 0.562672 -2.449595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740847 4.679107 0.000000 4 O 4.531216 4.239657 6.295513 0.000000 5 N 4.975501 3.364573 6.045377 2.987510 0.000000 6 N 2.561245 5.341432 8.682229 3.077978 4.877096 7 N 5.885777 4.488927 6.301657 2.864201 1.349057 8 N 7.045049 4.506210 5.880852 4.817518 2.186425 9 N 9.345237 12.848363 15.737015 9.505882 11.254239 10 C 3.802576 2.863782 5.661164 1.407430 2.463459 11 C 2.834448 3.114775 6.351366 2.387171 3.818180 12 C 3.569793 2.876116 6.369526 2.406340 1.450895 13 C 4.990129 2.363660 4.129343 2.416669 2.826807 14 C 3.953233 4.138752 6.363600 2.816066 5.007971 15 C 1.744558 4.162278 7.820786 2.981266 4.309047 16 C 5.225258 1.351425 3.585384 3.725969 3.282246 17 C 6.219612 3.611942 3.610836 2.754450 3.633497 18 C 2.535012 6.261035 9.942722 4.323626 5.696865 19 C 6.536648 2.337056 2.342687 4.862692 4.317433 20 C 7.373752 4.107473 2.352158 4.144167 4.593002 21 C 5.820237 3.388107 5.775700 4.225231 1.341433 22 C 1.715280 6.012149 10.129821 5.047043 5.833046 23 C 7.480532 3.588225 1.340398 4.991880 4.852342 24 C 3.981055 7.642355 11.096885 5.128686 6.701485 25 C 7.009117 4.999238 6.173575 4.079877 2.086759 26 C 4.698481 8.732791 12.401808 6.498246 7.843896 27 C 4.972888 8.058306 11.025085 4.852180 6.793312 28 C 6.073749 10.007901 13.503531 7.428433 8.888757 29 C 6.290311 9.423211 12.245556 6.034650 7.973765 30 C 6.755956 10.316577 13.431544 7.228128 8.945349 31 C 8.189652 11.715501 14.696639 8.467235 10.207257 32 H 2.789402 2.388158 6.068945 3.304412 4.041783 33 H 3.266408 3.868708 7.410775 2.536668 2.078904 34 H 3.217476 2.282724 6.429189 3.350222 2.061178 35 H 4.400465 4.968934 6.901813 2.509195 5.191924 36 H 4.818619 3.952686 5.428871 3.121373 5.134179 37 H 3.891818 4.675993 7.063264 3.836997 5.915729 38 H 5.159581 4.537286 6.319984 0.973348 2.547321 39 H 6.418937 4.489454 4.494670 2.348242 3.909372 40 H 6.954116 2.580209 2.608369 5.832392 4.986642 41 H 8.326054 5.190393 2.590281 4.773604 5.423566 42 H 5.677797 2.970155 5.834069 4.872682 2.128586 43 H 2.451421 6.819076 11.090085 6.079135 6.630843 44 H 7.964966 5.998336 6.591671 4.683079 3.127525 45 H 4.424148 8.706186 12.639475 6.988162 8.073436 46 H 4.904786 7.434311 10.098650 3.923798 6.121298 47 H 6.774657 10.869784 14.500042 8.468447 9.801752 48 H 7.116454 9.900795 12.364542 6.202470 8.289224 6 7 8 9 10 6 N 0.000000 7 N 5.225433 0.000000 8 N 7.050266 2.253771 0.000000 9 N 7.614864 10.960892 13.052488 0.000000 10 C 3.212909 2.969901 4.411975 10.375050 0.000000 11 C 2.488290 4.469061 5.834438 10.046980 1.555570 12 C 3.591466 2.427744 3.601604 10.460646 1.547726 13 C 4.647703 3.294063 4.151075 11.797954 1.531822 14 C 2.992492 5.403142 6.896001 10.063029 2.546810 15 C 1.296341 4.946023 6.476626 8.869424 2.534462 16 C 5.514794 4.082710 4.243476 12.911775 2.561604 17 C 5.450043 3.618979 4.525404 12.160079 2.551318 18 C 1.380655 6.098935 7.853608 6.862625 4.405109 19 C 6.840179 4.972829 4.702798 14.201573 3.854648 20 C 6.787304 4.587844 4.959859 13.510338 3.842455 21 C 6.101935 2.198886 1.322852 12.519026 3.526185 22 C 2.315797 6.493477 7.948827 7.761807 4.760196 23 C 7.360927 5.157953 5.022136 14.445947 4.320771 24 C 2.460633 6.875642 8.792434 5.387740 5.527066 25 C 6.532796 1.321996 1.355529 12.113471 4.072707 26 C 3.739853 8.073576 9.903202 4.831538 6.815542 27 C 2.842069 6.699892 8.797603 4.832293 5.589369 28 C 4.878062 8.966175 10.884457 3.509093 7.921492 29 C 4.226364 7.747379 9.885671 3.508811 6.890435 30 C 5.071045 8.819353 10.875535 2.595988 7.952716 31 C 6.474992 9.978984 12.060925 1.158047 9.282906 32 H 3.328710 4.933700 5.913554 10.941318 2.140812 33 H 3.035569 2.721109 4.204847 9.490063 2.159685 34 H 3.997299 3.302533 3.914455 11.068214 2.200610 35 H 2.751939 5.337227 7.093675 9.272354 2.809934 36 H 4.032507 5.492113 6.787160 11.025431 2.769148 37 H 3.215165 6.409171 7.848751 10.085249 3.494352 38 H 3.798427 2.055013 4.152595 9.742274 1.936751 39 H 5.212526 3.575980 4.907040 11.446027 2.725052 40 H 7.583230 5.776684 5.184930 15.052249 4.715167 41 H 7.523283 5.202271 5.604315 13.909067 4.717951 42 H 6.401583 3.226320 2.155171 13.074852 3.916616 43 H 3.358696 7.324075 8.676463 7.724955 5.770656 44 H 7.265915 2.101911 2.150991 12.362610 4.910846 45 H 4.092493 8.464404 10.136143 5.635981 7.100389 46 H 2.469767 5.934741 8.094351 5.651521 4.806292 47 H 5.842818 9.923050 11.779192 3.488885 8.902556 48 H 4.861654 7.895944 10.097121 3.487789 7.224961 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521244 2.530142 0.000000 14 C 1.530758 3.902238 3.059862 0.000000 15 C 1.507536 2.889454 3.861677 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840829 4.494068 17 C 3.548591 3.660848 1.395491 3.583354 4.888749 18 C 3.670975 4.425060 5.880442 4.269868 2.216360 19 C 4.441305 4.372697 2.449608 4.854233 5.829412 20 C 4.723100 4.816305 2.436798 4.643028 6.144932 21 C 4.797917 2.527943 3.431171 6.002955 5.393956 22 C 3.914108 4.506133 6.162234 4.777046 2.434727 23 C 5.056848 5.074198 2.788950 5.161956 6.512715 24 C 4.940059 5.572664 7.019697 5.312334 3.585327 25 C 5.598242 3.473855 4.010422 6.515958 6.180184 26 C 6.159289 6.718068 8.317128 6.569302 4.720261 27 C 5.225247 5.824705 7.024814 5.364670 4.127748 28 C 7.354408 7.857636 9.422491 7.643540 5.971440 29 C 6.588628 7.106429 8.299050 6.631702 5.513393 30 C 7.537523 8.025864 9.413644 7.669403 6.301427 31 C 8.921440 9.363837 10.722227 8.981407 7.721564 32 H 1.095001 2.806553 2.643471 2.158924 2.117174 33 H 2.859294 1.092727 3.455213 4.189736 2.642437 34 H 2.721664 1.089878 2.897591 4.203660 3.033426 35 H 2.160560 4.172268 3.510023 1.090488 2.737889 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010161 1.092017 2.722417 38 H 3.227527 2.449987 2.685906 3.766345 3.750254 39 H 3.735106 3.917185 2.133568 3.577505 4.908420 40 H 5.159417 5.044436 3.426072 5.645906 6.479877 41 H 5.604079 5.735666 3.423559 5.339439 6.999095 42 H 4.942021 2.860816 3.752147 6.229895 5.528753 43 H 4.948869 5.363842 7.158918 5.825764 3.494292 44 H 6.457711 4.456949 4.797643 7.243136 7.037784 45 H 6.334166 6.888168 8.583651 6.863381 4.839146 46 H 4.580902 5.215659 6.173644 4.623082 3.727996 47 H 8.291594 8.765662 10.410311 8.612314 6.866427 48 H 7.060378 7.543576 8.550328 6.972312 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634366 6.767528 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402164 4.185290 6.869995 4.129260 4.805075 22 C 6.652196 7.247102 1.368375 8.007813 8.521452 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910925 7.745815 1.475049 9.258181 9.116979 25 C 4.534327 4.153487 7.384577 5.130866 4.785855 26 C 9.125833 9.106619 2.508050 10.487312 10.473694 27 C 8.099324 7.516242 2.484396 9.395453 8.888561 28 C 10.321826 10.101029 3.778910 11.674713 11.479463 29 C 9.422818 8.687779 3.763815 10.700591 10.047394 30 C 10.454174 9.913477 4.266662 11.770942 11.286169 31 C 11.808173 11.139183 5.704587 13.109489 12.500500 32 H 2.765964 3.846653 4.315005 3.985918 4.811559 33 H 4.123121 4.471000 3.659855 5.449164 5.722600 34 H 2.942014 4.210117 4.680897 4.229871 5.209924 35 H 4.551442 3.774432 4.071500 5.567595 4.933471 36 H 3.381181 2.958802 5.335361 4.156250 3.803243 37 H 4.574383 4.589660 4.290031 5.532068 5.540551 38 H 3.962682 2.851452 4.917947 5.012594 4.165490 39 H 3.355063 1.083638 6.547194 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413395 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335587 4.693693 7.095120 3.997588 5.204935 43 H 7.567751 8.282182 2.213694 8.914862 9.544957 44 H 5.408576 4.672784 8.125189 5.877527 5.188414 45 H 9.249260 9.498272 2.735439 10.614102 10.840235 46 H 7.330652 6.551160 2.673433 8.581853 7.912476 47 H 11.257845 11.134431 4.655182 12.619675 12.511555 48 H 9.762010 8.771666 4.633878 10.984093 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837807 0.000000 23 C 4.756559 8.826140 0.000000 24 C 7.934570 2.536670 9.768390 0.000000 25 C 2.091530 7.702323 5.217807 8.162964 0.000000 26 C 9.018396 3.022557 11.072187 1.401369 9.328383 27 C 8.100316 3.766766 9.714150 1.400860 7.980626 28 C 10.094725 4.404357 12.174967 2.421965 10.202551 29 C 9.281125 4.948093 10.948984 2.422034 8.982063 30 C 10.212515 5.203011 12.118534 2.791751 10.044364 31 C 11.474863 6.616759 13.395557 4.229693 11.163324 32 H 4.769755 4.230483 4.838652 5.697222 5.924845 33 H 3.245720 3.817277 6.102042 4.692557 3.888681 34 H 2.642745 4.444871 5.188083 5.972097 4.134696 35 H 6.321337 4.870031 5.694106 4.863488 6.510868 36 H 5.984523 5.798459 4.302511 6.375353 6.461754 37 H 6.875142 4.677805 5.930652 5.330806 7.535794 38 H 3.770863 5.622283 5.056986 5.623107 3.250998 39 H 4.680495 7.217180 3.372257 7.354249 4.238028 40 H 4.581427 8.524507 2.163060 9.986853 5.829532 41 H 5.641847 9.388826 2.141541 9.781190 5.300074 42 H 1.081185 6.861986 4.882253 8.273778 3.152447 43 H 7.557570 1.079923 9.796759 2.941685 8.488364 44 H 3.135873 8.551669 5.751263 8.775018 1.080506 45 H 9.162967 2.726930 11.317273 2.161999 9.694863 46 H 7.454970 4.031110 8.803345 2.146696 7.218909 47 H 10.969167 5.068155 13.169609 3.406309 11.139308 48 H 9.610312 5.890343 11.100751 3.406711 9.086254 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790976 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455182 1.437942 32 H 6.805509 6.152550 8.075688 7.531568 8.391764 33 H 5.792714 4.971699 6.892159 6.216015 7.073055 34 H 7.002951 6.439712 8.235336 7.760987 8.568243 35 H 6.183876 4.662464 7.124315 5.845819 6.978317 36 H 7.651091 6.349425 8.708745 7.584967 8.678823 37 H 6.461453 5.534613 7.555081 6.775355 7.690706 38 H 6.962009 5.267256 7.824805 6.357211 7.560730 39 H 8.745051 6.945559 9.631531 8.025166 9.310938 40 H 11.157772 10.230836 12.393539 11.562809 12.578044 41 H 11.162447 9.422360 12.094512 10.502151 11.793639 42 H 9.287845 8.600879 10.443791 9.836377 10.691889 43 H 2.916089 4.304251 4.246766 5.302423 5.276891 44 H 9.947152 8.448688 10.720505 9.341175 10.442388 45 H 1.084503 3.404051 2.133948 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398685 3.329162 0.000000 34 H 9.946936 2.562137 1.782539 0.000000 35 H 8.226899 3.061650 4.269612 4.699688 0.000000 36 H 9.963393 2.502390 4.747986 4.521841 1.777480 37 H 9.003306 2.488096 4.909166 4.831489 1.774751 38 H 8.741206 4.038719 2.568016 3.507106 3.450681 39 H 10.467927 4.301065 4.513785 4.670724 3.444617 40 H 13.943083 4.520721 6.127512 4.696256 6.453726 41 H 12.943851 5.785761 6.577197 6.217352 5.484676 42 H 12.000934 4.678429 3.636453 2.534656 6.707182 43 H 6.618956 5.166570 4.632172 5.206710 5.932630 44 H 11.473238 6.864986 4.778305 5.186492 7.124819 45 H 4.587349 6.825804 5.997171 7.006953 6.639308 46 H 4.600699 5.592620 4.468154 5.939850 3.822068 47 H 2.674358 8.951054 7.786843 9.075397 8.139042 48 H 2.673182 8.067997 6.701693 8.300877 6.074196 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963820 4.801231 0.000000 39 H 3.095583 4.632696 2.389878 0.000000 40 H 4.975484 6.200920 5.988356 4.955792 0.000000 41 H 4.460499 6.230158 4.724754 2.501792 4.297665 42 H 6.205224 6.991486 4.582162 5.346223 4.212529 43 H 6.842710 5.654940 6.600610 8.272138 9.365420 44 H 7.148536 8.296897 3.768045 4.598892 6.604847 45 H 7.950833 6.661186 7.482066 9.248864 11.196747 46 H 5.533338 4.945288 4.345990 5.923676 9.468862 47 H 9.689027 8.460607 8.859062 10.691133 13.301383 48 H 7.840451 7.199079 6.449729 8.003790 11.902861 41 42 43 44 45 41 H 0.000000 42 H 6.127865 0.000000 43 H 10.431207 7.513234 0.000000 44 H 5.502914 4.168881 9.341021 0.000000 45 H 11.600606 9.310665 2.267050 10.392937 0.000000 46 H 8.400484 8.022867 4.774078 7.655356 4.295411 47 H 13.147645 11.271448 4.702731 11.667760 2.461252 48 H 10.446529 10.256062 6.322300 9.330867 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6609341346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 243. 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 3.11D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2364 1746. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000877 -0.000003102 -0.000001955 2 9 0.000000515 -0.000002399 -0.000000126 3 9 -0.000000295 0.000001250 0.000000626 4 8 -0.000000314 0.000001395 0.000000714 5 7 0.000000077 -0.000001034 0.000003406 6 7 0.000000095 -0.000000133 -0.000001671 7 7 -0.000000272 0.000000313 0.000004088 8 7 0.000000014 -0.000001335 0.000005469 9 7 -0.000000515 0.000002691 -0.000001096 10 6 -0.000000132 -0.000000053 0.000000127 11 6 0.000000230 -0.000000565 -0.000001637 12 6 0.000000106 -0.000001429 0.000001545 13 6 -0.000000045 0.000000299 0.000000310 14 6 -0.000000064 0.000001118 -0.000002728 15 6 0.000000250 -0.000001093 -0.000001589 16 6 0.000000122 -0.000000890 -0.000000005 17 6 -0.000000305 0.000001920 0.000000845 18 6 0.000000340 -0.000001151 -0.000001634 19 6 0.000000232 -0.000000600 0.000000372 20 6 -0.000000494 0.000002256 0.000000727 21 6 0.000000079 -0.000002075 0.000003752 22 6 0.000000620 -0.000002769 -0.000001908 23 6 -0.000000327 0.000001014 0.000000530 24 6 0.000000213 -0.000000288 -0.000001558 25 6 -0.000000443 0.000000158 0.000004996 26 6 0.000000367 -0.000001117 -0.000001959 27 6 -0.000000162 0.000001331 -0.000001099 28 6 0.000000192 -0.000000348 -0.000001856 29 6 -0.000000398 0.000002131 -0.000000999 30 6 -0.000000257 0.000001234 -0.000001312 31 6 -0.000000272 0.000002188 -0.000001232 32 1 0.000000433 -0.000001423 -0.000001938 33 1 0.000000214 -0.000001420 0.000001565 34 1 0.000000496 -0.000002549 0.000001049 35 1 -0.000000279 0.000001985 -0.000002392 36 1 -0.000000146 0.000001496 -0.000002699 37 1 0.000000105 0.000000645 -0.000004016 38 1 -0.000000418 0.000001511 0.000001858 39 1 -0.000000686 0.000002885 0.000000795 40 1 0.000000288 -0.000001601 0.000000036 41 1 -0.000000780 0.000003475 0.000000962 42 1 0.000000507 -0.000003111 0.000003385 43 1 0.000000864 -0.000003784 -0.000002064 44 1 -0.000000594 0.000001055 0.000006203 45 1 0.000000637 -0.000002380 -0.000002429 46 1 -0.000000365 0.000001943 -0.000000757 47 1 0.000000333 -0.000000992 -0.000002183 48 1 -0.000000647 0.000003349 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001709 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 0.000000042 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= 2.68D-11 DEPred=-1.18D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21188 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.40019861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32855299D-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 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 -0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92931 0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A14 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 0.00000 0.00000 0.00000 0.00000 1.94881 A17 1.85776 0.00000 0.00000 -0.00000 -0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 0.00000 0.00000 0.00000 0.00000 1.92746 A22 1.89919 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 -0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 -0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 -0.00000 -0.00000 1.89916 A35 1.89555 0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 -0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 0.00000 0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 -0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 0.00000 0.00000 0.00000 2.09167 A54 1.92503 0.00000 0.00000 0.00000 0.00000 1.92503 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 -0.00000 0.00000 -0.00000 -0.00000 2.10963 A59 2.25226 0.00000 0.00000 0.00000 0.00000 2.25226 A60 2.06664 0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A62 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A63 2.11791 -0.00000 0.00000 0.00000 0.00000 2.11791 A64 2.08539 0.00000 0.00000 0.00000 0.00000 2.08539 A65 2.07988 0.00000 0.00000 -0.00000 -0.00000 2.07988 A66 2.00088 -0.00000 0.00000 -0.00000 -0.00000 2.00088 A67 2.12475 0.00000 0.00000 0.00000 0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A71 2.07696 0.00000 0.00000 -0.00000 -0.00000 2.07695 A72 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A73 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 A74 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A76 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A77 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A78 2.08717 -0.00000 0.00000 -0.00000 -0.00000 2.08717 A79 2.10316 0.00000 0.00000 0.00000 0.00000 2.10316 A80 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 -0.00000 0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D3 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D4 3.12661 0.00000 0.00000 0.00000 0.00000 3.12661 D5 -2.90018 -0.00000 0.00000 -0.00000 -0.00000 -2.90018 D6 -0.82131 -0.00000 0.00000 -0.00000 -0.00000 -0.82132 D7 1.30076 0.00000 0.00000 -0.00000 -0.00000 1.30076 D8 3.02896 -0.00000 0.00000 -0.00001 -0.00001 3.02895 D9 0.01402 -0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01988 -0.00000 0.00000 -0.00000 -0.00000 -1.01988 D11 1.05747 0.00000 0.00000 -0.00000 -0.00000 1.05747 D12 3.12683 -0.00000 0.00000 -0.00000 -0.00000 3.12682 D13 1.96648 -0.00000 0.00000 -0.00001 -0.00001 1.96647 D14 -2.23935 -0.00000 0.00000 -0.00002 -0.00002 -2.23937 D15 -0.17000 -0.00000 0.00000 -0.00002 -0.00002 -0.17002 D16 -0.01983 -0.00000 0.00000 -0.00000 -0.00000 -0.01983 D17 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D18 -3.01907 0.00000 0.00000 0.00001 0.00001 -3.01906 D19 0.12971 0.00000 0.00000 0.00001 0.00001 0.12972 D20 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00439 D21 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D22 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D23 -3.13488 -0.00000 0.00000 -0.00000 -0.00000 -3.13489 D24 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D25 3.13231 -0.00000 0.00000 -0.00000 -0.00000 3.13231 D26 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D27 -3.13318 0.00000 0.00000 -0.00000 -0.00000 -3.13318 D28 -0.00732 -0.00000 0.00000 -0.00000 -0.00000 -0.00732 D29 3.13960 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0.02108 -0.00000 0.00000 -0.00000 -0.00000 0.02107 D103 0.00804 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12059 0.00000 0.00000 -0.00000 -0.00000 -3.12059 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.590818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550547 2.613069 2 9 0 -3.555515 -0.924507 1.740366 3 9 0 -6.938726 -0.986774 -1.491360 4 8 0 -0.783481 0.306960 -1.221728 5 7 0 -2.203959 2.004665 0.784580 6 7 0 1.569247 -1.036885 0.238650 7 7 0 -1.994805 2.742650 -0.325190 8 7 0 -3.829950 3.466247 0.764827 9 7 0 8.696944 0.780132 -1.731260 10 6 0 -1.506685 -0.179431 -0.116622 11 6 0 -0.867543 -1.537779 0.291038 12 6 0 -1.387882 0.834097 1.047039 13 6 0 -2.976266 -0.397492 -0.489794 14 6 0 -0.783489 -2.491090 -0.903681 15 6 0 0.498769 -1.349427 0.899629 16 6 0 -3.934639 -0.764451 0.453122 17 6 0 -3.420273 -0.237456 -1.803049 18 6 0 2.669165 -0.932598 1.066608 19 6 0 -5.270054 -0.968579 0.152838 20 6 0 -4.752023 -0.433260 -2.158144 21 6 0 -3.306826 2.438539 1.412975 22 6 0 2.416287 -1.173641 2.389635 23 6 0 -5.651802 -0.795554 -1.168982 24 6 0 3.973959 -0.574159 0.479407 25 6 0 -2.993666 3.608030 -0.292522 26 6 0 5.158127 -0.666337 1.223103 27 6 0 4.034368 -0.132110 -0.848507 28 6 0 6.375398 -0.316874 0.660545 29 6 0 5.247190 0.218361 -1.422446 30 6 0 6.421064 0.127649 -0.666464 31 6 0 7.681733 0.489059 -1.256185 32 1 0 -1.519430 -1.969350 1.057730 33 1 0 -0.343575 1.144359 1.131975 34 1 0 -1.718993 0.407359 1.993661 35 1 0 -0.125213 -2.073233 -1.666066 36 1 0 -1.773563 -2.651000 -1.336581 37 1 0 -0.383508 -3.455312 -0.583069 38 1 0 -1.026600 1.241799 -1.341621 39 1 0 -2.695058 0.039508 -2.559109 40 1 0 -5.980302 -1.249159 0.920313 41 1 0 -5.093581 -0.310042 -3.178675 42 1 0 -3.674906 1.985460 2.323029 43 1 0 3.095591 -1.143306 3.228599 44 1 0 -3.115209 4.364815 -1.054097 45 1 0 5.135379 -1.024787 2.246403 46 1 0 3.117526 -0.064957 -1.422050 47 1 0 7.289588 -0.391405 1.238448 48 1 0 5.290870 0.562629 -2.449611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445132 0.000000 3 F 8.740848 4.679107 0.000000 4 O 4.531213 4.239656 6.295513 0.000000 5 N 4.975499 3.364562 6.045380 2.987513 0.000000 6 N 2.561245 5.341438 8.682226 3.077979 4.877105 7 N 5.885776 4.488917 6.301660 2.864206 1.349057 8 N 7.045048 4.506186 5.880838 4.817516 2.186425 9 N 9.345238 12.848374 15.737016 9.505892 11.254272 10 C 3.802575 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114779 6.351363 2.387171 3.818180 12 C 3.569792 2.876112 6.369529 2.406341 1.450895 13 C 4.990129 2.363660 4.129343 2.416668 2.826808 14 C 3.953235 4.138755 6.363590 2.816067 5.007971 15 C 1.744558 4.162284 7.820784 2.981264 4.309050 16 C 5.225262 1.351425 3.585384 3.725968 3.282243 17 C 6.219610 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261043 9.942721 4.323627 5.696876 19 C 6.536651 2.337056 2.342687 4.862691 4.317431 20 C 7.373750 4.107473 2.352159 4.144167 4.593009 21 C 5.820236 3.388084 5.775693 4.225229 1.341433 22 C 1.715279 6.012157 10.129822 5.047042 5.833053 23 C 7.480533 3.588225 1.340398 4.991880 4.852345 24 C 3.981055 7.642364 11.096885 5.128690 6.701503 25 C 7.009117 4.999220 6.173567 4.079878 2.086759 26 C 4.698480 8.732799 12.401808 6.498247 7.843907 27 C 4.972889 8.058317 11.025085 4.852190 6.793343 28 C 6.073749 10.007909 13.503531 7.428436 8.888774 29 C 6.290312 9.423223 12.245556 6.034661 7.973799 30 C 6.755957 10.316587 13.431544 7.228135 8.945375 31 C 8.189652 11.715512 14.696640 8.467243 10.207287 32 H 2.789403 2.388165 6.068944 3.304411 4.041780 33 H 3.266410 3.868708 7.410777 2.536665 2.078903 34 H 3.217472 2.282726 6.429198 3.350222 2.061178 35 H 4.400467 4.968935 6.901802 2.509197 5.191927 36 H 4.818620 3.952687 5.428859 3.121375 5.134178 37 H 3.891821 4.675997 7.063254 3.836998 5.915730 38 H 5.159579 4.537283 6.319984 0.973348 2.547326 39 H 6.418933 4.489454 4.494670 2.348243 3.909383 40 H 6.954121 2.580209 2.608369 5.832392 4.986638 41 H 8.326052 5.190393 2.590282 4.773604 5.423576 42 H 5.677795 2.970128 5.834060 4.872679 2.128585 43 H 2.451420 6.819085 11.090087 6.079135 6.630851 44 H 7.964966 5.998318 6.591661 4.683081 3.127525 45 H 4.424147 8.706191 12.639475 6.988161 8.073438 46 H 4.904787 7.434324 10.098651 3.923813 6.121336 47 H 6.774656 10.869792 14.500042 8.468448 9.801765 48 H 7.116455 9.900808 12.364542 6.202483 8.289265 6 7 8 9 10 6 N 0.000000 7 N 5.225444 0.000000 8 N 7.050275 2.253771 0.000000 9 N 7.614864 10.960931 13.052537 0.000000 10 C 3.212912 2.969903 4.411970 10.375060 0.000000 11 C 2.488290 4.469063 5.834432 10.046980 1.555570 12 C 3.591473 2.427744 3.601604 10.460668 1.547727 13 C 4.647703 3.294064 4.151063 11.797960 1.531821 14 C 2.992490 5.403145 6.895991 10.063020 2.546810 15 C 1.296341 4.946027 6.476626 8.869424 2.534462 16 C 5.514797 4.082705 4.243456 12.911783 2.561604 17 C 5.450040 3.618986 4.525399 12.160081 2.551318 18 C 1.380655 6.098948 7.853623 6.862625 4.405113 19 C 6.840180 4.972825 4.702777 14.201579 3.854647 20 C 6.787300 4.587851 4.959852 13.510339 3.842455 21 C 6.101943 2.198886 1.322851 12.519067 3.526180 22 C 2.315797 6.493484 7.948838 7.761808 4.760198 23 C 7.360925 5.157955 5.022121 14.445949 4.320771 24 C 2.460633 6.875662 8.792458 5.387740 5.527071 25 C 6.532806 1.321996 1.355529 12.113519 4.072704 26 C 3.739855 8.073589 9.903221 4.831538 6.815546 27 C 2.842067 6.699928 8.797642 4.832293 5.589380 28 C 4.878062 8.966195 10.884484 3.509093 7.921497 29 C 4.226363 7.747418 9.885716 3.508811 6.890446 30 C 5.071045 8.819384 10.875573 2.595988 7.952724 31 C 6.474992 9.979019 12.060969 1.158047 9.282915 32 H 3.328710 4.933700 5.913544 10.941317 2.140811 33 H 3.035580 2.721107 4.204850 9.490088 2.159685 34 H 3.997302 3.302533 3.914456 11.068231 2.200611 35 H 2.751937 5.337232 7.093669 9.272346 2.809934 36 H 4.032506 5.492115 6.787146 11.025423 2.769147 37 H 3.215162 6.409174 7.848742 10.085234 3.494352 38 H 3.798432 2.055020 4.152596 9.742293 1.936751 39 H 5.212521 3.575994 4.907043 11.446028 2.725052 40 H 7.583233 5.776678 5.184905 15.052256 4.715167 41 H 7.523277 5.202281 5.604313 13.909064 4.717950 42 H 6.401589 3.226319 2.155170 13.074890 3.916610 43 H 3.358696 7.324083 8.676478 7.724957 5.770659 44 H 7.265927 2.101911 2.150991 12.362664 4.910844 45 H 4.092495 8.464407 10.136152 5.635981 7.100389 46 H 2.469764 5.934786 8.094396 5.651521 4.806306 47 H 5.842819 9.923064 11.779215 3.488884 8.902559 48 H 4.861653 7.895993 10.097175 3.487790 7.224974 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059857 0.000000 15 C 1.507537 2.889456 3.861676 2.489880 0.000000 16 C 3.167236 3.064973 1.393639 3.840826 4.494070 17 C 3.548587 3.660852 1.395490 3.583345 4.888746 18 C 3.670975 4.425068 5.880444 4.269866 2.216360 19 C 4.441305 4.372698 2.449608 4.854229 5.829413 20 C 4.723096 4.816309 2.436797 4.643017 6.144928 21 C 4.797911 2.527942 3.431162 6.002947 5.393957 22 C 3.914108 4.506138 6.162235 4.777046 2.434727 23 C 5.056846 5.074202 2.788950 5.161948 6.512714 24 C 4.940059 5.572677 7.019700 5.312331 3.585328 25 C 5.598240 3.473855 4.010415 6.515954 6.180186 26 C 6.159290 6.718076 8.317130 6.569302 4.720262 27 C 5.225246 5.824727 7.024820 5.364659 4.127748 28 C 7.354409 7.857647 9.422494 7.643538 5.971440 29 C 6.588627 7.106452 8.299057 6.631691 5.513392 30 C 7.537522 8.025883 9.413649 7.669396 6.301427 31 C 8.921440 9.363857 10.722233 8.981399 7.721564 32 H 1.095001 2.806552 2.643471 2.158924 2.117174 33 H 2.859297 1.092727 3.455213 4.189738 2.642441 34 H 2.721663 1.089878 2.897597 4.203660 3.033425 35 H 2.160560 4.172270 3.510018 1.090488 2.737890 36 H 2.170087 4.239846 2.691067 1.092347 3.443576 37 H 2.162241 4.697345 4.010157 1.092017 2.722417 38 H 3.227527 2.449988 2.685905 3.766345 3.750254 39 H 3.735101 3.917190 2.133568 3.577494 4.908415 40 H 5.159418 5.044436 3.426072 5.645903 6.479880 41 H 5.604074 5.735670 3.423559 5.339426 6.999090 42 H 4.942012 2.860815 3.752137 6.229883 5.528752 43 H 4.948869 5.363848 7.158920 5.825763 3.494291 44 H 6.457709 4.456949 4.797636 7.243133 7.037787 45 H 6.334168 6.888168 8.583651 6.863386 4.839148 46 H 4.580900 5.215688 6.173652 4.623066 3.727995 47 H 8.291595 8.765670 10.410313 8.612314 6.866428 48 H 7.060376 7.543605 8.550336 6.972297 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634370 6.767526 0.000000 19 C 1.383897 2.789575 7.991712 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402148 4.185288 6.870008 4.129245 4.805072 22 C 6.652201 7.247101 1.368375 8.007817 8.521450 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910930 7.745814 1.475049 9.258184 9.116977 25 C 4.534314 4.153486 7.384592 5.130852 4.785853 26 C 9.125837 9.106618 2.508051 10.487315 10.473692 27 C 8.099331 7.516243 2.484396 9.395458 8.888560 28 C 10.321831 10.101028 3.778910 11.674717 11.479461 29 C 9.422826 8.687781 3.763815 10.700596 10.047393 30 C 10.454181 9.913477 4.266662 11.770947 11.286168 31 C 11.808180 11.139184 5.704587 13.109494 12.500499 32 H 2.765966 3.846650 4.315004 3.985919 4.811556 33 H 4.123121 4.471000 3.659867 5.449165 5.722602 34 H 2.942020 4.210124 4.680902 4.229878 5.209932 35 H 4.551439 3.774421 4.071499 5.567590 4.933459 36 H 3.381177 2.958790 5.335359 4.156243 3.803230 37 H 4.574381 4.589650 4.290027 5.532064 5.540540 38 H 3.962680 2.851452 4.917952 5.012592 4.165490 39 H 3.355063 1.083638 6.547190 3.873177 2.148345 40 H 2.153589 3.872209 8.656495 1.082680 3.413394 41 H 3.839217 2.167389 8.869624 3.400558 1.083203 42 H 3.335569 4.693689 7.095131 3.997571 5.204930 43 H 7.567756 8.282181 2.213694 8.914867 9.544957 44 H 5.408562 4.672782 8.125205 5.877512 5.188411 45 H 9.249263 9.498270 2.735439 10.614104 10.840233 46 H 7.330661 6.551162 2.673433 8.581858 7.912476 47 H 11.257849 11.134429 4.655182 12.619678 12.511553 48 H 9.762019 8.771669 4.633879 10.984099 10.096358 21 22 23 24 25 21 C 0.000000 22 C 6.837816 0.000000 23 C 4.756550 8.826141 0.000000 24 C 7.934591 2.536670 9.768391 0.000000 25 C 2.091530 7.702333 5.217798 8.162988 0.000000 26 C 9.018412 3.022556 11.072188 1.401370 9.328401 27 C 8.100350 3.766767 9.714152 1.400860 7.980666 28 C 10.094747 4.404357 12.174967 2.421965 10.202576 29 C 9.281163 4.948095 10.948986 2.422034 8.982109 30 C 10.212547 5.203012 12.118536 2.791751 10.044402 31 C 11.474900 6.616760 13.395559 4.229693 11.163368 32 H 4.769746 4.230484 4.838651 5.697222 5.924839 33 H 3.245724 3.817286 6.102043 4.692574 3.888682 34 H 2.642746 4.444873 5.188092 5.972105 4.134697 35 H 6.321332 4.870031 5.694097 4.863485 6.510867 36 H 5.984510 5.798458 4.302500 6.375350 6.461746 37 H 6.875134 4.677804 5.930643 5.330799 7.535791 38 H 3.770864 5.622286 5.056986 5.623116 3.251000 39 H 4.680498 7.217177 3.372257 7.354247 4.238034 40 H 4.581409 8.524513 2.163060 9.986858 5.829516 41 H 5.641847 9.388823 2.141541 9.781186 5.300076 42 H 1.081185 6.861995 4.882243 8.273797 3.152447 43 H 7.557583 1.079923 9.796762 2.941686 8.488377 44 H 3.135873 8.551680 5.751253 8.775044 1.080506 45 H 9.162973 2.726928 11.317274 2.161999 9.694870 46 H 7.455009 4.031112 8.803347 2.146696 7.218957 47 H 10.969186 5.068155 13.169610 3.406309 11.139329 48 H 9.610358 5.890345 11.100754 3.406712 9.086310 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805510 6.152549 8.075688 7.531567 8.391763 33 H 5.792724 4.971727 6.892173 6.216043 7.073077 34 H 7.002954 6.439729 8.235343 7.761006 8.568257 35 H 6.183877 4.662454 7.124314 5.845807 6.978311 36 H 7.651092 6.349416 8.708744 7.584957 8.678816 37 H 6.461452 5.534596 7.555076 6.775337 7.690693 38 H 6.962015 5.267275 7.824813 6.357232 7.560745 39 H 8.745048 6.945559 9.631529 8.025166 9.310937 40 H 11.157776 10.230843 12.393545 11.562816 12.578050 41 H 11.162443 9.422356 12.094508 10.502147 11.793635 42 H 9.287860 8.600909 10.443811 9.836412 10.691918 43 H 2.916088 4.304254 4.246766 5.302427 5.276893 44 H 9.947171 8.448731 10.720533 9.341224 10.442429 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800989 0.000000 33 H 8.398709 3.329163 0.000000 34 H 9.946951 2.562135 1.782539 0.000000 35 H 8.226892 3.061649 4.269615 4.699688 0.000000 36 H 9.963386 2.502390 4.747987 4.521841 1.777480 37 H 9.003292 2.488096 4.909169 4.831489 1.774751 38 H 8.741224 4.038719 2.568014 3.507108 3.450681 39 H 10.467927 4.301062 4.513786 4.670731 3.444604 40 H 13.943090 4.520723 6.127513 4.696263 6.453722 41 H 12.943848 5.785757 6.577198 6.217360 5.484661 42 H 12.000968 4.678417 3.636457 2.534656 6.707174 43 H 6.618958 5.166569 4.632182 5.206713 5.932629 44 H 11.473286 6.864982 4.778305 5.186492 7.124819 45 H 4.587349 6.825806 5.997173 7.006949 6.639314 46 H 4.600700 5.592618 4.468189 5.939872 3.822050 47 H 2.674357 8.951054 7.786854 9.075401 8.139043 48 H 2.673183 8.067995 6.701726 8.300900 6.074180 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963820 4.801232 0.000000 39 H 3.095571 4.632684 2.389881 0.000000 40 H 4.975478 6.200917 5.988354 4.955792 0.000000 41 H 4.460484 6.230143 4.724755 2.501792 4.297665 42 H 6.205208 6.991474 4.582162 5.346223 4.212509 43 H 6.842709 5.654937 6.600614 8.272135 9.365427 44 H 7.148530 8.296894 3.768048 4.598899 6.604829 45 H 7.950838 6.661192 7.482067 9.248860 11.196751 46 H 5.533324 4.945264 4.346017 5.923676 9.468869 47 H 9.689027 8.460606 8.859068 10.691130 13.301388 48 H 7.840437 7.199055 6.449755 8.003792 11.902869 41 42 43 44 45 41 H 0.000000 42 H 6.127864 0.000000 43 H 10.431205 7.513246 0.000000 44 H 5.502915 4.168881 9.341034 0.000000 45 H 11.600602 9.310670 2.267044 10.392945 0.000000 46 H 8.400481 8.022902 4.774081 7.655407 4.295411 47 H 13.147641 11.271465 4.702729 11.667784 2.461252 48 H 10.446526 10.256104 6.322304 9.330929 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617384 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6606645801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 83. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 83. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 3360 2949. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000674 -0.000003204 -0.000001985 2 9 0.000000535 -0.000002455 -0.000000135 3 9 -0.000000292 0.000001328 0.000000645 4 8 -0.000000323 0.000001462 0.000000658 5 7 0.000000044 -0.000001231 0.000002809 6 7 0.000000178 -0.000000221 -0.000001429 7 7 -0.000000367 0.000000131 0.000003867 8 7 -0.000000117 -0.000001076 0.000005297 9 7 -0.000000535 0.000002823 -0.000001081 10 6 0.000000024 0.000000077 0.000000338 11 6 0.000000186 -0.000000347 -0.000001489 12 6 0.000000226 -0.000001424 0.000001402 13 6 -0.000000091 0.000000400 0.000000413 14 6 -0.000000003 0.000000981 -0.000002744 15 6 0.000000377 -0.000001150 -0.000001740 16 6 0.000000153 -0.000000835 0.000000261 17 6 -0.000000528 0.000001915 0.000000532 18 6 0.000000374 -0.000001120 -0.000001785 19 6 0.000000024 -0.000000606 0.000000146 20 6 -0.000000536 0.000002261 0.000000781 21 6 0.000000200 -0.000001960 0.000004026 22 6 0.000000716 -0.000002726 -0.000002000 23 6 -0.000000170 0.000000935 0.000000521 24 6 0.000000141 -0.000000332 -0.000001595 25 6 -0.000000209 -0.000000020 0.000005352 26 6 0.000000269 -0.000001165 -0.000002058 27 6 -0.000000238 0.000001313 -0.000000966 28 6 0.000000159 -0.000000419 -0.000001758 29 6 -0.000000500 0.000002134 -0.000000953 30 6 -0.000000219 0.000001292 -0.000001306 31 6 -0.000000148 0.000002061 -0.000001311 32 1 0.000000383 -0.000001448 -0.000001885 33 1 0.000000183 -0.000001459 0.000001598 34 1 0.000000445 -0.000002614 0.000001031 35 1 -0.000000254 0.000002005 -0.000002398 36 1 -0.000000129 0.000001469 -0.000002689 37 1 0.000000113 0.000000666 -0.000004027 38 1 -0.000000438 0.000001547 0.000001900 39 1 -0.000000621 0.000002920 0.000000838 40 1 0.000000340 -0.000001593 0.000000086 41 1 -0.000000758 0.000003490 0.000001022 42 1 0.000000381 -0.000003146 0.000003525 43 1 0.000000901 -0.000003696 -0.000002047 44 1 -0.000000602 0.000001029 0.000006238 45 1 0.000000650 -0.000002404 -0.000002433 46 1 -0.000000324 0.000001978 -0.000000741 47 1 0.000000370 -0.000000995 -0.000002191 48 1 -0.000000644 0.000003427 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001711 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 0.000000066 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= -2.73D-11 DEPred=-6.59D-12 R= 4.14D+00 Trust test= 4.14D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21189 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.11632758D-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= 2.32855288D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 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D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000253 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.060334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757904 -1.550581 2.613065 2 9 0 -3.555500 -0.924513 1.740375 3 9 0 -6.938750 -0.986741 -1.491310 4 8 0 -0.783484 0.306913 -1.221755 5 7 0 -2.203925 2.004657 0.784539 6 7 0 1.569240 -1.036909 0.238649 7 7 0 -1.994767 2.742622 -0.325243 8 7 0 -3.829872 3.466286 0.764796 9 7 0 8.696917 0.780231 -1.731224 10 6 0 -1.506683 -0.179459 -0.116637 11 6 0 -0.867550 -1.537807 0.291034 12 6 0 -1.387863 0.834081 1.047010 13 6 0 -2.976271 -0.397508 -0.489793 14 6 0 -0.783499 -2.491128 -0.903677 15 6 0 0.498762 -1.349458 0.899625 16 6 0 -3.934637 -0.764453 0.453136 17 6 0 -3.420291 -0.237468 -1.803043 18 6 0 2.669155 -0.932617 1.066608 19 6 0 -5.270058 -0.968567 0.152867 20 6 0 -4.752048 -0.433256 -2.158122 21 6 0 -3.306766 2.438573 1.412949 22 6 0 2.416276 -1.173663 2.389635 23 6 0 -5.651819 -0.795538 -1.168949 24 6 0 3.973946 -0.574161 0.479412 25 6 0 -2.993603 3.608031 -0.292569 26 6 0 5.158119 -0.666378 1.223095 27 6 0 4.034346 -0.132050 -0.848481 28 6 0 6.375387 -0.316891 0.660546 29 6 0 5.247165 0.218445 -1.422412 30 6 0 6.421044 0.127695 -0.666442 31 6 0 7.681710 0.489132 -1.256156 32 1 0 -1.519440 -1.969370 1.057729 33 1 0 -0.343552 1.144328 1.131943 34 1 0 -1.718980 0.407357 1.993637 35 1 0 -0.125218 -2.073282 -1.666064 36 1 0 -1.773574 -2.651034 -1.336580 37 1 0 -0.383528 -3.455351 -0.583057 38 1 0 -1.026591 1.241755 -1.341653 39 1 0 -2.695081 0.039488 -2.559111 40 1 0 -5.980300 -1.249137 0.920352 41 1 0 -5.093617 -0.310033 -3.178649 42 1 0 -3.674843 1.985517 2.323016 43 1 0 3.095579 -1.143319 3.228599 44 1 0 -3.115137 4.364809 -1.054152 45 1 0 5.135377 -1.024879 2.246378 46 1 0 3.117500 -0.064867 -1.422014 47 1 0 7.289581 -0.391452 1.238438 48 1 0 5.290838 0.562763 -2.449560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445110 0.000000 3 F 8.740841 4.679107 0.000000 4 O 4.531225 4.239657 6.295514 0.000000 5 N 4.975506 3.364583 6.045372 2.987508 0.000000 6 N 2.561245 5.341420 8.682233 3.077978 4.877078 7 N 5.885783 4.488936 6.301653 2.864196 1.349057 8 N 7.045051 4.506235 5.880866 4.817520 2.186425 9 N 9.345236 12.848341 15.737021 9.505871 11.254182 10 C 3.802579 2.863782 5.661164 1.407430 2.463458 11 C 2.834447 3.114770 6.351369 2.387172 3.818180 12 C 3.569798 2.876118 6.369522 2.406340 1.450895 13 C 4.990127 2.363660 4.129343 2.416669 2.826807 14 C 3.953230 4.138754 6.363616 2.816062 5.007971 15 C 1.744558 4.162268 7.820787 2.981270 4.309043 16 C 5.225250 1.351425 3.585384 3.725969 3.282250 17 C 6.219614 3.611942 3.610836 2.754451 3.633491 18 C 2.535012 6.261019 9.942722 4.323628 5.696845 19 C 6.536638 2.337056 2.342687 4.862692 4.317435 20 C 7.373751 4.107473 2.352158 4.144168 4.592995 21 C 5.820238 3.388130 5.775708 4.225233 1.341433 22 C 1.715280 6.012131 10.129817 5.047049 5.833036 23 C 7.480527 3.588225 1.340398 4.991881 4.852338 24 C 3.981054 7.642338 11.096887 5.128684 6.701454 25 C 7.009122 4.999255 6.173581 4.079877 2.086759 26 C 4.698481 8.732776 12.401810 6.498249 7.843880 27 C 4.972886 8.058284 11.025088 4.852166 6.793254 28 C 6.073749 10.007884 13.503534 7.428433 8.888731 29 C 6.290309 9.423189 12.245560 6.034635 7.973702 30 C 6.755955 10.316557 13.431548 7.228120 8.945301 31 C 8.189651 11.715480 14.696644 8.467225 10.207204 32 H 2.789400 2.388152 6.068944 3.304412 4.041787 33 H 3.266414 3.868708 7.410773 2.536671 2.078904 34 H 3.217479 2.282723 6.429180 3.350221 2.061178 35 H 4.400461 4.968936 6.901835 2.509193 5.191923 36 H 4.818617 3.952693 5.428891 3.121364 5.134180 37 H 3.891813 4.675990 7.063279 3.836995 5.915730 38 H 5.159589 4.537289 6.319985 0.973348 2.547317 39 H 6.418943 4.489454 4.494671 2.348242 3.909363 40 H 6.954103 2.580208 2.608370 5.832393 4.986645 41 H 8.326056 5.190393 2.590281 4.773605 5.423557 42 H 5.677796 2.970183 5.834080 4.872686 2.128586 43 H 2.451422 6.819057 11.090078 6.079141 6.630832 44 H 7.964972 5.998353 6.591677 4.683078 3.127525 45 H 4.424149 8.706173 12.639474 6.988171 8.073439 46 H 4.904783 7.434287 10.098654 3.923774 6.121223 47 H 6.774657 10.869769 14.500045 8.468450 9.801735 48 H 7.116452 9.900770 12.364547 6.202448 8.289145 6 7 8 9 10 6 N 0.000000 7 N 5.225416 0.000000 8 N 7.050249 2.253771 0.000000 9 N 7.614865 10.960833 13.052411 0.000000 10 C 3.212904 2.969899 4.411982 10.375035 0.000000 11 C 2.488290 4.469059 5.834445 10.046982 1.555570 12 C 3.591449 2.427744 3.601605 10.460605 1.547726 13 C 4.647702 3.294061 4.151088 11.797946 1.531822 14 C 2.992498 5.403138 6.896011 10.063047 2.546810 15 C 1.296341 4.946019 6.476623 8.869424 2.534462 16 C 5.514789 4.082713 4.243496 12.911763 2.561605 17 C 5.450049 3.618970 4.525411 12.160082 2.551319 18 C 1.380655 6.098918 7.853584 6.862625 4.405104 19 C 6.840177 4.972830 4.702819 14.201565 3.854648 20 C 6.787310 4.587836 4.959867 13.510345 3.842455 21 C 6.101917 2.198886 1.322852 12.518958 3.526191 22 C 2.315797 6.493470 7.948811 7.761805 4.760195 23 C 7.360930 5.157950 5.022151 14.445948 4.320771 24 C 2.460633 6.875613 8.792396 5.387740 5.527057 25 C 6.532779 1.321996 1.355529 12.113399 4.072710 26 C 3.739851 8.073563 9.903178 4.831538 6.815539 27 C 2.842071 6.699830 8.797534 4.832293 5.589352 28 C 4.878060 8.966151 10.884420 3.509094 7.921485 29 C 4.226366 7.747311 9.885593 3.508811 6.890417 30 C 5.071045 8.819305 10.875473 2.595989 7.952704 31 C 6.474993 9.978929 12.060854 1.158047 9.282892 32 H 3.328711 4.933702 5.913566 10.941321 2.140812 33 H 3.035547 2.721111 4.204844 9.490014 2.159685 34 H 3.997284 3.302533 3.914455 11.068176 2.200608 35 H 2.751942 5.337222 7.093684 9.272369 2.809935 36 H 4.032511 5.492108 6.787175 11.025447 2.769147 37 H 3.215177 6.409168 7.848762 10.085282 3.494352 38 H 3.798421 2.055007 4.152595 9.742247 1.936751 39 H 5.212535 3.575967 4.907041 11.446035 2.725052 40 H 7.583225 5.776687 5.184955 15.052238 4.715167 41 H 7.523293 5.202259 5.604319 13.909081 4.717951 42 H 6.401566 3.226320 2.155171 13.074785 3.916624 43 H 3.358696 7.324067 8.676443 7.724951 5.770654 44 H 7.265899 2.101911 2.150991 12.362534 4.910849 45 H 4.092488 8.464411 10.136140 5.635983 7.100390 46 H 2.469773 5.934659 8.094267 5.651521 4.806268 47 H 5.842816 9.923036 11.779164 3.488886 8.902552 48 H 4.861658 7.895856 10.097023 3.487789 7.224938 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521245 2.530141 0.000000 14 C 1.530758 3.902237 3.059869 0.000000 15 C 1.507536 2.889449 3.861676 2.489880 0.000000 16 C 3.167235 3.064972 1.393639 3.840836 4.494064 17 C 3.548595 3.660845 1.395491 3.583367 4.888754 18 C 3.670975 4.425042 5.880439 4.269872 2.216359 19 C 4.441306 4.372695 2.449608 4.854244 5.829408 20 C 4.723105 4.816300 2.436797 4.643043 6.144936 21 C 4.797923 2.527943 3.431182 6.002965 5.393952 22 C 3.914108 4.506124 6.162231 4.777048 2.434727 23 C 5.056851 5.074195 2.788950 5.161970 6.512716 24 C 4.940059 5.572639 7.019692 5.312343 3.585327 25 C 5.598245 3.473856 4.010429 6.515962 6.180181 26 C 6.159287 6.718056 8.317126 6.569301 4.720259 27 C 5.225250 5.824659 7.024805 5.364693 4.127749 28 C 7.354407 7.857617 9.422488 7.643543 5.971438 29 C 6.588631 7.106381 8.299041 6.631726 5.513394 30 C 7.537524 8.025829 9.413638 7.669418 6.301427 31 C 8.921442 9.363798 10.722220 8.981423 7.721564 32 H 1.095001 2.806557 2.643469 2.158924 2.117174 33 H 2.859292 1.092727 3.455213 4.189731 2.642430 34 H 2.721664 1.089878 2.897587 4.203662 3.033421 35 H 2.160560 4.172265 3.510034 1.090488 2.737888 36 H 2.170087 4.239846 2.691080 1.092347 3.443576 37 H 2.162241 4.697343 4.010165 1.092017 2.722419 38 H 3.227527 2.449985 2.685908 3.766343 3.750256 39 H 3.735111 3.917181 2.133567 3.577516 4.908427 40 H 5.159417 5.044434 3.426072 5.645915 6.479871 41 H 5.604085 5.735661 3.423559 5.339456 6.999102 42 H 4.942030 2.860817 3.752159 6.229909 5.528750 43 H 4.948869 5.363832 7.158913 5.825766 3.494292 44 H 6.457713 4.456950 4.797650 7.243139 7.037781 45 H 6.334161 6.888169 8.583651 6.863369 4.839142 46 H 4.580907 5.215600 6.173632 4.623117 3.727999 47 H 8.291592 8.765650 10.410309 8.612312 6.866426 48 H 7.060382 7.543518 8.550316 6.972344 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634357 6.767532 0.000000 19 C 1.383897 2.789575 7.991703 0.000000 20 C 2.756178 1.392117 8.106941 2.428078 0.000000 21 C 3.402182 4.185295 6.869971 4.129276 4.805080 22 C 6.652186 7.247105 1.368375 8.007804 8.521453 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910915 7.745819 1.475049 9.258174 9.116984 25 C 4.534340 4.153488 7.384556 5.130878 4.785856 26 C 9.125825 9.106624 2.508050 10.487306 10.473700 27 C 8.099311 7.516244 2.484395 9.395445 8.888566 28 C 10.321818 10.101034 3.778910 11.674707 11.479470 29 C 9.422805 8.687781 3.763815 10.700583 10.047399 30 C 10.454163 9.913480 4.266661 11.770935 11.286175 31 C 11.808161 11.139186 5.704587 13.109482 12.500507 32 H 2.765960 3.846653 4.315004 3.985915 4.811558 33 H 4.123120 4.470999 3.659832 5.449163 5.722598 34 H 2.942009 4.210111 4.680881 4.229864 5.209916 35 H 4.551452 3.774452 4.071502 5.567610 4.933494 36 H 3.381193 2.958812 5.335364 4.156266 3.803259 37 H 4.574386 4.589670 4.290042 5.532075 5.540565 38 H 3.962684 2.851452 4.917943 5.012596 4.165490 39 H 3.355063 1.083638 6.547202 3.873177 2.148346 40 H 2.153589 3.872209 8.656480 1.082680 3.413395 41 H 3.839218 2.167389 8.869637 3.400558 1.083203 42 H 3.335608 4.693700 7.095095 3.997607 5.204942 43 H 7.567739 8.282183 2.213693 8.914850 9.544957 44 H 5.408588 4.672784 8.125170 5.877540 5.188416 45 H 9.249254 9.498278 2.735438 10.614096 10.840240 46 H 7.330637 6.551159 2.673433 8.581844 7.912480 47 H 11.257837 11.134437 4.655182 12.619669 12.511562 48 H 9.761995 8.771666 4.633878 10.984085 10.096363 21 22 23 24 25 21 C 0.000000 22 C 6.837790 0.000000 23 C 4.756569 8.826135 0.000000 24 C 7.934533 2.536669 9.768391 0.000000 25 C 2.091530 7.702312 5.217813 8.162929 0.000000 26 C 9.018373 3.022558 11.072188 1.401369 9.328365 27 C 8.100253 3.766763 9.714151 1.400860 7.980559 28 C 10.094690 4.404357 12.174968 2.421965 10.202520 29 C 9.281055 4.948090 10.948985 2.422033 8.981987 30 C 10.212459 5.203010 12.118536 2.791751 10.044307 31 C 11.474801 6.616757 13.395559 4.229693 11.163258 32 H 4.769767 4.230483 4.838650 5.697222 5.924851 33 H 3.245716 3.817266 6.102040 4.692524 3.888681 34 H 2.642745 4.444861 5.188075 5.972073 4.134696 35 H 6.321345 4.870030 5.694127 4.863494 6.510871 36 H 5.984538 5.798460 4.302529 6.375359 6.461759 37 H 6.875152 4.677809 5.930664 5.330823 7.535798 38 H 3.770862 5.622286 5.056987 5.623095 3.250996 39 H 4.680495 7.217188 3.372257 7.354258 4.238022 40 H 4.581445 8.524493 2.163060 9.986843 5.829547 41 H 5.641848 9.388831 2.141541 9.781200 5.300071 42 H 1.081185 6.861967 4.882266 8.273741 3.152447 43 H 7.557550 1.079923 9.796753 2.941683 8.488350 44 H 3.135873 8.551660 5.751271 8.774984 1.080506 45 H 9.162963 2.726934 11.317273 2.161998 9.694866 46 H 7.454893 4.031106 8.803345 2.146696 7.218823 47 H 10.969142 5.068157 13.169611 3.406309 11.139287 48 H 9.610226 5.890339 11.100752 3.406711 9.086156 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721613 3.722275 2.455585 2.455183 1.437942 32 H 6.805507 6.152554 8.075687 7.531572 8.391766 33 H 5.792698 4.971641 6.892134 6.215955 7.073012 34 H 7.002938 6.439671 8.235317 7.760944 8.568210 35 H 6.183872 4.662488 7.124316 5.845843 6.978330 36 H 7.651089 6.349445 8.708748 7.584988 8.678835 37 H 6.461456 5.534653 7.555091 6.775396 7.690733 38 H 6.962008 5.267224 7.824798 6.357177 7.560709 39 H 8.745061 6.945565 9.631541 8.025172 9.310946 40 H 11.157762 10.230825 12.393529 11.562798 12.578033 41 H 11.162457 9.422371 12.094524 10.502163 11.793652 42 H 9.287820 8.600819 10.443754 9.836310 10.691833 43 H 2.916092 4.304245 4.246766 5.302417 5.276888 44 H 9.947134 8.448619 10.720474 9.341095 10.442328 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398638 3.329164 0.000000 34 H 9.946900 2.562142 1.782539 0.000000 35 H 8.226914 3.061649 4.269605 4.699686 0.000000 36 H 9.963408 2.502392 4.747983 4.521844 1.777480 37 H 9.003337 2.488095 4.909162 4.831490 1.774752 38 H 8.741182 4.038720 2.568017 3.507104 3.450679 39 H 10.467936 4.301066 4.513784 4.670718 3.444637 40 H 13.943073 4.520717 6.127510 4.696249 6.453739 41 H 12.943865 5.785761 6.577195 6.217343 5.484702 42 H 12.000872 4.678444 3.636448 2.534655 6.707193 43 H 6.618952 5.166569 4.632162 5.206699 5.932629 44 H 11.473168 6.864992 4.778305 5.186492 7.124821 45 H 4.587350 6.825800 5.997173 7.006953 6.639293 46 H 4.600700 5.592626 4.468079 5.939799 3.822108 47 H 2.674358 8.951052 7.786827 9.075384 8.139037 48 H 2.673182 8.068002 6.701622 8.300826 6.074229 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801230 0.000000 39 H 3.095588 4.632706 2.389876 0.000000 40 H 4.975500 6.200926 5.988358 4.955792 0.000000 41 H 4.460515 6.230174 4.724754 2.501793 4.297665 42 H 6.205245 6.991499 4.582163 5.346225 4.212551 43 H 6.842712 5.654945 6.600612 8.272144 9.365404 44 H 7.148540 8.296899 3.768043 4.598886 6.604863 45 H 7.950822 6.661172 7.482075 9.248874 11.196737 46 H 5.533368 4.945344 4.345942 5.923680 9.468851 47 H 9.689025 8.460610 8.859061 10.691144 13.301374 48 H 7.840480 7.199132 6.449683 8.003795 11.902850 41 42 43 44 45 41 H 0.000000 42 H 6.127869 0.000000 43 H 10.431210 7.513209 0.000000 44 H 5.502911 4.168880 9.341008 0.000000 45 H 11.600614 9.310657 2.267060 10.392941 0.000000 46 H 8.400495 8.022795 4.774070 7.655268 4.295411 47 H 13.147657 11.271419 4.702733 11.667740 2.461253 48 H 10.446543 10.255981 6.322292 9.330763 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617388 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6615528167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 242. 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 6.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2419 917. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000950 -0.000003010 -0.000001957 2 9 0.000000511 -0.000002356 -0.000000116 3 9 -0.000000259 0.000001202 0.000000626 4 8 -0.000000304 0.000001305 0.000000712 5 7 0.000000305 -0.000000956 0.000003670 6 7 0.000000046 -0.000000062 -0.000001739 7 7 -0.000000370 0.000000451 0.000004211 8 7 0.000000091 -0.000001355 0.000005468 9 7 -0.000000518 0.000002623 -0.000001092 10 6 -0.000000195 -0.000000085 0.000000058 11 6 0.000000292 -0.000000668 -0.000001715 12 6 0.000000051 -0.000001454 0.000001663 13 6 0.000000074 0.000000226 0.000000265 14 6 -0.000000097 0.000001182 -0.000002701 15 6 0.000000193 -0.000001085 -0.000001518 16 6 0.000000059 -0.000000973 -0.000000083 17 6 -0.000000238 0.000001912 0.000000917 18 6 0.000000352 -0.000001120 -0.000001564 19 6 0.000000326 -0.000000594 0.000000471 20 6 -0.000000498 0.000002241 0.000000714 21 6 -0.000000068 -0.000002122 0.000003608 22 6 0.000000579 -0.000002843 -0.000001930 23 6 -0.000000410 0.000001092 0.000000498 24 6 0.000000224 -0.000000274 -0.000001532 25 6 -0.000000508 0.000000195 0.000004853 26 6 0.000000391 -0.000001084 -0.000001960 27 6 -0.000000100 0.000001333 -0.000001134 28 6 0.000000224 -0.000000316 -0.000001918 29 6 -0.000000354 0.000002138 -0.000001036 30 6 -0.000000334 0.000001186 -0.000001272 31 6 -0.000000308 0.000002254 -0.000001207 32 1 0.000000438 -0.000001397 -0.000001958 33 1 0.000000214 -0.000001410 0.000001540 34 1 0.000000524 -0.000002508 0.000001075 35 1 -0.000000282 0.000001985 -0.000002404 36 1 -0.000000181 0.000001505 -0.000002726 37 1 0.000000095 0.000000632 -0.000004015 38 1 -0.000000437 0.000001505 0.000001832 39 1 -0.000000709 0.000002879 0.000000765 40 1 0.000000260 -0.000001602 0.000000010 41 1 -0.000000776 0.000003466 0.000000946 42 1 0.000000555 -0.000003131 0.000003394 43 1 0.000000854 -0.000003848 -0.000002051 44 1 -0.000000599 0.000001055 0.000006204 45 1 0.000000641 -0.000002382 -0.000002408 46 1 -0.000000379 0.000001941 -0.000000770 47 1 0.000000313 -0.000000999 -0.000002190 48 1 -0.000000638 0.000003325 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 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 0.000000539 RMS 0.000000088 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= 1.27D-11 DEPred=-4.06D-11 R=-3.14D-01 Trust test=-3.14D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21188 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.34972084D-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= 2.32855308D-03 Quartic linear search produced a step of -0.62117. Iteration 1 RMS(Cart)= 0.00002705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 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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 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 -0.00000 0.00000 2.04186 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 2.04760 0.00000 -0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 -0.00000 0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 -0.00000 0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71732 0.00000 -0.00000 0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 -0.00000 0.00000 1.56114 A2 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0.00000 -0.00000 0.00000 -0.00206 D100 3.14039 -0.00000 -0.00000 -0.00000 -0.00000 3.14039 D101 -3.13347 -0.00000 -0.00000 0.00000 -0.00000 -3.13348 D102 0.02108 -0.00000 -0.00000 0.00000 -0.00000 0.02108 D103 0.00805 -0.00000 -0.00000 -0.00000 -0.00000 0.00804 D104 -3.12058 0.00000 -0.00000 -0.00000 -0.00000 -3.12059 D105 3.13518 0.00000 0.00000 -0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 -0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 -0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 -0.00000 0.00000 0.00000 0.00106 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D116 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 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 0.000146 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.360864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550567 2.613066 2 9 0 -3.555508 -0.924501 1.740372 3 9 0 -6.938737 -0.986758 -1.491336 4 8 0 -0.783482 0.306939 -1.221740 5 7 0 -2.203942 2.004663 0.784563 6 7 0 1.569244 -1.036895 0.238649 7 7 0 -1.994788 2.742639 -0.325212 8 7 0 -3.829918 3.466260 0.764813 9 7 0 8.696932 0.780179 -1.731242 10 6 0 -1.506684 -0.179443 -0.116629 11 6 0 -0.867546 -1.537791 0.291035 12 6 0 -1.387871 0.834091 1.047025 13 6 0 -2.976268 -0.397497 -0.489793 14 6 0 -0.783494 -2.491106 -0.903680 15 6 0 0.498765 -1.349441 0.899627 16 6 0 -3.934638 -0.764447 0.453130 17 6 0 -3.420280 -0.237463 -1.803047 18 6 0 2.669161 -0.932608 1.066608 19 6 0 -5.270056 -0.968568 0.152853 20 6 0 -4.752033 -0.433260 -2.158134 21 6 0 -3.306800 2.438551 1.412964 22 6 0 2.416283 -1.173657 2.389634 23 6 0 -5.651810 -0.795545 -1.168967 24 6 0 3.973953 -0.574161 0.479409 25 6 0 -2.993641 3.608029 -0.292543 26 6 0 5.158124 -0.666353 1.223101 27 6 0 4.034359 -0.132087 -0.848496 28 6 0 6.375392 -0.316879 0.660547 29 6 0 5.247179 0.218397 -1.422431 30 6 0 6.421055 0.127671 -0.666453 31 6 0 7.681723 0.489094 -1.256171 32 1 0 -1.519435 -1.969358 1.057729 33 1 0 -0.343562 1.144347 1.131957 34 1 0 -1.718982 0.407360 1.993651 35 1 0 -0.125217 -2.073253 -1.666066 36 1 0 -1.773569 -2.651014 -1.336581 37 1 0 -0.383518 -3.455329 -0.583065 38 1 0 -1.026597 1.241780 -1.341637 39 1 0 -2.695067 0.039494 -2.559111 40 1 0 -5.980302 -1.249141 0.920333 41 1 0 -5.093596 -0.310043 -3.178664 42 1 0 -3.674877 1.985482 2.323023 43 1 0 3.095587 -1.143322 3.228597 44 1 0 -3.115182 4.364810 -1.054121 45 1 0 5.135378 -1.024824 2.246394 46 1 0 3.117515 -0.064922 -1.422036 47 1 0 7.289584 -0.391421 1.238445 48 1 0 5.290856 0.562686 -2.449589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445124 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531220 4.239656 6.295513 0.000000 5 N 4.975504 3.364566 6.045378 2.987512 0.000000 6 N 2.561245 5.341431 8.682229 3.077978 4.877092 7 N 5.885783 4.488920 6.301656 2.864203 1.349057 8 N 7.045052 4.506196 5.880844 4.817517 2.186425 9 N 9.345237 12.848359 15.737018 9.505882 11.254230 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114778 6.351365 2.387171 3.818180 12 C 3.569797 2.876113 6.369527 2.406340 1.450895 13 C 4.990129 2.363660 4.129343 2.416669 2.826808 14 C 3.953232 4.138758 6.363600 2.816064 5.007971 15 C 1.744558 4.162278 7.820785 2.981267 4.309046 16 C 5.225257 1.351425 3.585384 3.725968 3.282244 17 C 6.219611 3.611942 3.610837 2.754450 3.633502 18 C 2.535012 6.261033 9.942721 4.323628 5.696863 19 C 6.536646 2.337056 2.342687 4.862691 4.317431 20 C 7.373750 4.107473 2.352159 4.144168 4.593006 21 C 5.820239 3.388093 5.775696 4.225230 1.341433 22 C 1.715280 6.012147 10.129820 5.047047 5.833048 23 C 7.480530 3.588225 1.340398 4.991880 4.852343 24 C 3.981054 7.642353 11.096886 5.128688 6.701481 25 C 7.009122 4.999226 6.173568 4.079878 2.086759 26 C 4.698480 8.732788 12.401808 6.498248 7.843893 27 C 4.972888 8.058302 11.025086 4.852180 6.793304 28 C 6.073749 10.007898 13.503532 7.428435 8.888752 29 C 6.290310 9.423208 12.245558 6.034649 7.973756 30 C 6.755956 10.316573 13.431545 7.228128 8.945341 31 C 8.189652 11.715498 14.696642 8.467235 10.207248 32 H 2.789401 2.388163 6.068943 3.304411 4.041783 33 H 3.266417 3.868707 7.410776 2.536665 2.078903 34 H 3.217474 2.282725 6.429194 3.350222 2.061178 35 H 4.400464 4.968939 6.901815 2.509194 5.191925 36 H 4.818618 3.952694 5.428872 3.121369 5.134179 37 H 3.891816 4.675999 7.063264 3.836996 5.915730 38 H 5.159587 4.537284 6.319983 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348243 3.909380 40 H 6.954114 2.580209 2.608369 5.832392 4.986639 41 H 8.326053 5.190393 2.590282 4.773604 5.423572 42 H 5.677796 2.970140 5.834066 4.872681 2.128586 43 H 2.451421 6.819074 11.090083 6.079140 6.630846 44 H 7.964972 5.998324 6.591662 4.683080 3.127525 45 H 4.424148 8.706183 12.639474 6.988165 8.073435 46 H 4.904785 7.434308 10.098652 3.923797 6.121288 47 H 6.774657 10.869781 14.500043 8.468449 9.801748 48 H 7.116454 9.900791 12.364545 6.202468 8.289213 6 7 8 9 10 6 N 0.000000 7 N 5.225432 0.000000 8 N 7.050262 2.253771 0.000000 9 N 7.614865 10.960887 13.052482 0.000000 10 C 3.212908 2.969901 4.411973 10.375048 0.000000 11 C 2.488290 4.469062 5.834435 10.046981 1.555570 12 C 3.591461 2.427744 3.601604 10.460637 1.547727 13 C 4.647702 3.294062 4.151069 11.797954 1.531821 14 C 2.992494 5.403142 6.895997 10.063034 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534462 16 C 5.514793 4.082705 4.243464 12.911774 2.561604 17 C 5.450042 3.618982 4.525403 12.160081 2.551318 18 C 1.380655 6.098936 7.853608 6.862625 4.405109 19 C 6.840179 4.972824 4.702785 14.201573 3.854647 20 C 6.787303 4.587847 4.959856 13.510342 3.842455 21 C 6.101930 2.198886 1.322852 12.519018 3.526183 22 C 2.315797 6.493482 7.948830 7.761807 4.760198 23 C 7.360927 5.157952 5.022128 14.445949 4.320771 24 C 2.460633 6.875642 8.792432 5.387740 5.527065 25 C 6.532794 1.321996 1.355529 12.113467 4.072705 26 C 3.739854 8.073577 9.903202 4.831538 6.815542 27 C 2.842069 6.699887 8.797597 4.832293 5.589367 28 C 4.878062 8.966175 10.884456 3.509093 7.921491 29 C 4.226364 7.747372 9.885664 3.508811 6.890433 30 C 5.071045 8.819349 10.875530 2.595989 7.952715 31 C 6.474993 9.978979 12.060919 1.158047 9.282905 32 H 3.328710 4.933701 5.913550 10.941319 2.140812 33 H 3.035563 2.721108 4.204849 9.490050 2.159684 34 H 3.997290 3.302533 3.914456 11.068201 2.200611 35 H 2.751941 5.337228 7.093673 9.272358 2.809934 36 H 4.032509 5.492112 6.787154 11.025436 2.769147 37 H 3.215169 6.409172 7.848748 10.085257 3.494352 38 H 3.798427 2.055016 4.152596 9.742273 1.936751 39 H 5.212526 3.575988 4.907044 11.446031 2.725052 40 H 7.583230 5.776678 5.184915 15.052248 4.715167 41 H 7.523283 5.202275 5.604315 13.909072 4.717950 42 H 6.401577 3.226319 2.155171 13.074841 3.916613 43 H 3.358696 7.324082 8.676469 7.724955 5.770658 44 H 7.265915 2.101911 2.150991 12.362609 4.910844 45 H 4.092493 8.464408 10.136146 5.635981 7.100389 46 H 2.469767 5.934734 8.094343 5.651521 4.806290 47 H 5.842818 9.923050 11.779192 3.488885 8.902555 48 H 4.861654 7.895935 10.097111 3.487789 7.224958 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902238 3.059862 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840832 4.494068 17 C 3.548589 3.660851 1.395490 3.583351 4.888748 18 C 3.670975 4.425056 5.880442 4.269869 2.216360 19 C 4.441306 4.372697 2.449608 4.854237 5.829411 20 C 4.723098 4.816307 2.436797 4.643025 6.144931 21 C 4.797914 2.527942 3.431167 6.002952 5.393953 22 C 3.914108 4.506133 6.162234 4.777046 2.434727 23 C 5.056848 5.074200 2.788950 5.161957 6.512715 24 C 4.940059 5.572658 7.019696 5.312337 3.585327 25 C 5.598241 3.473855 4.010417 6.515956 6.180184 26 C 6.159289 6.718064 8.317128 6.569303 4.720261 27 C 5.225247 5.824696 7.024813 5.364674 4.127748 28 C 7.354409 7.857631 9.422491 7.643542 5.971440 29 C 6.588629 7.106419 8.299049 6.631707 5.513393 30 C 7.537523 8.025856 9.413644 7.669407 6.301427 31 C 8.921441 9.363828 10.722227 8.981411 7.721564 32 H 1.095001 2.806555 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642437 34 H 2.721664 1.089878 2.897595 4.203661 3.033421 35 H 2.160560 4.172267 3.510024 1.090488 2.737889 36 H 2.170087 4.239847 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722418 38 H 3.227527 2.449987 2.685905 3.766343 3.750256 39 H 3.735103 3.917189 2.133568 3.577499 4.908419 40 H 5.159419 5.044435 3.426072 5.645911 6.479877 41 H 5.604077 5.735668 3.423559 5.339435 6.999094 42 H 4.942017 2.860816 3.752143 6.229891 5.528749 43 H 4.948869 5.363844 7.158918 5.825763 3.494292 44 H 6.457709 4.456949 4.797639 7.243134 7.037785 45 H 6.334166 6.888166 8.583650 6.863381 4.839146 46 H 4.580903 5.215649 6.173644 4.623087 3.727996 47 H 8.291594 8.765658 10.410311 8.612316 6.866427 48 H 7.060379 7.543565 8.550327 6.972318 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767528 0.000000 19 C 1.383897 2.789575 7.991708 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402155 4.185291 6.869992 4.129251 4.805074 22 C 6.652195 7.247103 1.368375 8.007812 8.521451 23 C 2.362380 2.386050 8.617142 1.386679 1.385388 24 C 7.910924 7.745815 1.475049 9.258180 9.116980 25 C 4.534318 4.153487 7.384578 5.130856 4.785853 26 C 9.125831 9.106620 2.508050 10.487311 10.473695 27 C 8.099322 7.516243 2.484395 9.395453 8.888563 28 C 10.321825 10.101030 3.778910 11.674713 11.479465 29 C 9.422817 8.687780 3.763815 10.700590 10.047396 30 C 10.454172 9.913478 4.266661 11.770942 11.286171 31 C 11.808172 11.139185 5.704587 13.109489 12.500503 32 H 2.765965 3.846649 4.315004 3.985918 4.811555 33 H 4.123121 4.471000 3.659852 5.449164 5.722600 34 H 2.942018 4.210122 4.680889 4.229875 5.209929 35 H 4.551446 3.774431 4.071502 5.567599 4.933471 36 H 3.381186 2.958796 5.335362 4.156255 3.803239 37 H 4.574386 4.589656 4.290033 5.532071 5.540548 38 H 3.962681 2.851452 4.917950 5.012592 4.165490 39 H 3.355063 1.083638 6.547195 3.873177 2.148345 40 H 2.153589 3.872209 8.656489 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335578 4.693694 7.095115 3.997580 5.204935 43 H 7.567750 8.282183 2.213694 8.914860 9.544957 44 H 5.408566 4.672783 8.125193 5.877516 5.188411 45 H 9.249259 9.498273 2.735439 10.614100 10.840236 46 H 7.330651 6.551161 2.673433 8.581853 7.912478 47 H 11.257843 11.134432 4.655182 12.619674 12.511557 48 H 9.762008 8.771668 4.633878 10.984093 10.096360 21 22 23 24 25 21 C 0.000000 22 C 6.837808 0.000000 23 C 4.756554 8.826138 0.000000 24 C 7.934566 2.536669 9.768391 0.000000 25 C 2.091530 7.702328 5.217800 8.162964 0.000000 26 C 9.018393 3.022557 11.072187 1.401369 9.328386 27 C 8.100309 3.766766 9.714151 1.400860 7.980622 28 C 10.094721 4.404357 12.174967 2.421965 10.202552 29 C 9.281116 4.948093 10.948985 2.422034 8.982058 30 C 10.212508 5.203011 12.118536 2.791751 10.044361 31 C 11.474855 6.616759 13.395559 4.229693 11.163321 32 H 4.769752 4.230483 4.838650 5.697222 5.924843 33 H 3.245722 3.817281 6.102042 4.692550 3.888681 34 H 2.642746 4.444865 5.188089 5.972087 4.134697 35 H 6.321335 4.870031 5.694109 4.863490 6.510867 36 H 5.984519 5.798458 4.302512 6.375355 6.461749 37 H 6.875139 4.677804 5.930652 5.330810 7.535792 38 H 3.770864 5.622289 5.056985 5.623108 3.250999 39 H 4.680499 7.217182 3.372257 7.354251 4.238033 40 H 4.581416 8.524505 2.163060 9.986852 5.829520 41 H 5.641848 9.388826 2.141541 9.781192 5.300075 42 H 1.081185 6.861984 4.882249 8.273771 3.152447 43 H 7.557573 1.079923 9.796758 2.941685 8.488372 44 H 3.135873 8.551676 5.751255 8.775020 1.080506 45 H 9.162966 2.726930 11.317273 2.161999 9.694868 46 H 7.454960 4.031110 8.803346 2.146696 7.218902 47 H 10.969164 5.068155 13.169610 3.406309 11.139311 48 H 9.610301 5.890343 11.100753 3.406712 9.086246 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805509 6.152551 8.075688 7.531569 8.391764 33 H 5.792710 4.971687 6.892152 6.216001 7.073044 34 H 7.002941 6.439699 8.235325 7.760974 8.568231 35 H 6.183877 4.662469 7.124318 5.845824 6.978321 36 H 7.651092 6.349429 8.708747 7.584972 8.678826 37 H 6.461456 5.534620 7.555085 6.775363 7.690712 38 H 6.962012 5.267254 7.824807 6.357209 7.560729 39 H 8.745053 6.945561 9.631534 8.025168 9.310941 40 H 11.157770 10.230835 12.393538 11.562808 12.578042 41 H 11.162448 9.422363 12.094515 10.502154 11.793642 42 H 9.287840 8.600869 10.443783 9.836367 10.691879 43 H 2.916089 4.304251 4.246765 5.302423 5.276891 44 H 9.947157 8.448686 10.720508 9.341171 10.442387 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398673 3.329166 0.000000 34 H 9.946923 2.562139 1.782539 0.000000 35 H 8.226904 3.061649 4.269609 4.699687 0.000000 36 H 9.963398 2.502390 4.747985 4.521844 1.777480 37 H 9.003313 2.488096 4.909166 4.831490 1.774752 38 H 8.741205 4.038719 2.568014 3.507107 3.450679 39 H 10.467931 4.301061 4.513785 4.670729 3.444613 40 H 13.943083 4.520722 6.127512 4.696260 6.453731 41 H 12.943855 5.785757 6.577197 6.217357 5.484675 42 H 12.000924 4.678425 3.636455 2.534657 6.707179 43 H 6.618955 5.166569 4.632179 5.206705 5.932629 44 H 11.473236 6.864984 4.778305 5.186492 7.124818 45 H 4.587350 6.825804 5.997171 7.006945 6.639307 46 H 4.600700 5.592621 4.468139 5.939837 3.822075 47 H 2.674358 8.951054 7.786838 9.075387 8.139043 48 H 2.673183 8.067998 6.701677 8.300864 6.074202 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963816 4.801230 0.000000 39 H 3.095573 4.632688 2.389881 0.000000 40 H 4.975491 6.200924 5.988354 4.955792 0.000000 41 H 4.460493 6.230152 4.724755 2.501792 4.297665 42 H 6.205221 6.991482 4.582163 5.346226 4.212518 43 H 6.842709 5.654937 6.600618 8.272140 9.365417 44 H 7.148531 8.296894 3.768046 4.598897 6.604834 45 H 7.950833 6.661186 7.482071 9.248866 11.196745 46 H 5.533342 4.945297 4.345986 5.923678 9.468861 47 H 9.689028 8.460610 8.859065 10.691136 13.301382 48 H 7.840457 7.199088 6.449724 8.003793 11.902861 41 42 43 44 45 41 H 0.000000 42 H 6.127867 0.000000 43 H 10.431207 7.513233 0.000000 44 H 5.502913 4.168881 9.341031 0.000000 45 H 11.600607 9.310661 2.267049 10.392944 0.000000 46 H 8.400487 8.022856 4.774077 7.655351 4.295411 47 H 13.147648 11.271441 4.702730 11.667765 2.461253 48 H 10.446534 10.256050 6.322299 9.330861 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6612127000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-100102.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2231. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2231. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1344 232. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 2 cycles NFock= 2 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 0.000000605 -0.000003259 -0.000002018 2 9 0.000000585 -0.000002450 -0.000000071 3 9 -0.000000181 0.000001315 0.000000675 4 8 -0.000000354 0.000001412 0.000000623 5 7 -0.000000062 -0.000001221 0.000003040 6 7 0.000000046 -0.000000206 -0.000001307 7 7 -0.000000286 0.000000167 0.000003956 8 7 -0.000000032 -0.000001187 0.000005395 9 7 -0.000000431 0.000002803 -0.000001131 10 6 0.000000187 0.000000078 0.000000211 11 6 0.000000328 -0.000000427 -0.000001456 12 6 0.000000225 -0.000001340 0.000001487 13 6 0.000000130 0.000000357 0.000000405 14 6 0.000000000 0.000001026 -0.000002714 15 6 0.000000417 -0.000001120 -0.000001785 16 6 -0.000000105 -0.000000952 0.000000334 17 6 -0.000000660 0.000001948 0.000000340 18 6 0.000000419 -0.000001124 -0.000002007 19 6 0.000000007 -0.000000594 0.000000074 20 6 -0.000000596 0.000002224 0.000000889 21 6 0.000000204 -0.000001950 0.000003937 22 6 0.000000706 -0.000002659 -0.000001951 23 6 -0.000000166 0.000000994 0.000000490 24 6 0.000000120 -0.000000321 -0.000001564 25 6 -0.000000348 0.000000086 0.000005196 26 6 0.000000295 -0.000001172 -0.000002074 27 6 -0.000000162 0.000001370 -0.000000984 28 6 0.000000203 -0.000000319 -0.000001980 29 6 -0.000000307 0.000002113 -0.000000865 30 6 -0.000000038 0.000001329 -0.000001439 31 6 -0.000000677 0.000001976 -0.000001052 32 1 0.000000346 -0.000001422 -0.000001900 33 1 0.000000192 -0.000001482 0.000001603 34 1 0.000000421 -0.000002596 0.000001045 35 1 -0.000000265 0.000001994 -0.000002389 36 1 -0.000000176 0.000001481 -0.000002719 37 1 0.000000086 0.000000669 -0.000004027 38 1 -0.000000452 0.000001521 0.000001908 39 1 -0.000000602 0.000002928 0.000000843 40 1 0.000000358 -0.000001592 0.000000066 41 1 -0.000000733 0.000003491 0.000001036 42 1 0.000000429 -0.000003136 0.000003451 43 1 0.000000943 -0.000003722 -0.000001967 44 1 -0.000000598 0.000001045 0.000006217 45 1 0.000000652 -0.000002412 -0.000002390 46 1 -0.000000330 0.000001959 -0.000000753 47 1 0.000000322 -0.000001004 -0.000002174 48 1 -0.000000667 0.000003382 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 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 0.000000302 RMS 0.000000059 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 8.64D-12 DEPred=-3.36D-11 R=-2.57D-01 Trust test=-2.57D-01 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21189 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-6.13993132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32855292D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63710 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61872 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 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 0.00000 0.00000 1.92103 A19 1.91103 -0.00000 0.00000 -0.00000 -0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89413 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 0.00000 0.00000 0.00000 0.00000 2.11551 A29 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 -0.00000 0.00000 -0.00000 -0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11381 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 -0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 -0.00000 0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 -0.00000 0.00000 0.00000 0.00000 2.10964 A59 2.25226 0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 -0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 -0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07696 -0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10050 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A84 3.14173 0.00000 0.00000 0.00000 0.00000 3.14173 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 -3.13837 0.00000 0.00000 0.00001 0.00001 -3.13836 D3 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 -0.00000 0.00000 -0.00001 -0.00001 3.12661 D5 -2.90018 -0.00000 0.00000 0.00001 0.00001 -2.90017 D6 -0.82132 -0.00000 0.00000 0.00001 0.00001 -0.82131 D7 1.30076 -0.00000 0.00000 0.00001 0.00001 1.30077 D8 3.02895 0.00000 0.00000 0.00001 0.00001 3.02897 D9 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D10 -1.01988 0.00000 0.00000 0.00000 0.00000 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0.00000 0.02108 D103 0.00804 0.00000 0.00000 0.00000 0.00000 0.00805 D104 -3.12059 -0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13518 D106 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00353 D107 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 0.00000 0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D118 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000183 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.248741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757904 -1.550598 2.613062 2 9 0 -3.555495 -0.924515 1.740378 3 9 0 -6.938756 -0.986731 -1.491296 4 8 0 -0.783485 0.306902 -1.221761 5 7 0 -2.203914 2.004657 0.784531 6 7 0 1.569237 -1.036912 0.238648 7 7 0 -1.994754 2.742619 -0.325252 8 7 0 -3.829857 3.466290 0.764784 9 7 0 8.696910 0.780254 -1.731215 10 6 0 -1.506682 -0.179465 -0.116640 11 6 0 -0.867552 -1.537814 0.291032 12 6 0 -1.387857 0.834078 1.047004 13 6 0 -2.976272 -0.397510 -0.489792 14 6 0 -0.783504 -2.491136 -0.903678 15 6 0 0.498760 -1.349466 0.899623 16 6 0 -3.934636 -0.764453 0.453140 17 6 0 -3.420296 -0.237468 -1.803041 18 6 0 2.669153 -0.932622 1.066608 19 6 0 -5.270058 -0.968563 0.152875 20 6 0 -4.752054 -0.433252 -2.158114 21 6 0 -3.306755 2.438577 1.412940 22 6 0 2.416275 -1.173676 2.389634 23 6 0 -5.651824 -0.795532 -1.168939 24 6 0 3.973943 -0.574160 0.479414 25 6 0 -2.993587 3.608031 -0.292581 26 6 0 5.158117 -0.666380 1.223096 27 6 0 4.034342 -0.132042 -0.848477 28 6 0 6.375383 -0.316887 0.660548 29 6 0 5.247160 0.218459 -1.422406 30 6 0 6.421039 0.127708 -0.666437 31 6 0 7.681704 0.489151 -1.256148 32 1 0 -1.519443 -1.969374 1.057728 33 1 0 -0.343544 1.144321 1.131935 34 1 0 -1.718975 0.407358 1.993632 35 1 0 -0.125219 -2.073293 -1.666063 36 1 0 -1.773578 -2.651037 -1.336582 37 1 0 -0.383537 -3.455361 -0.583056 38 1 0 -1.026589 1.241746 -1.341660 39 1 0 -2.695088 0.039486 -2.559110 40 1 0 -5.980299 -1.249132 0.920362 41 1 0 -5.093627 -0.310028 -3.178640 42 1 0 -3.674833 1.985524 2.323007 43 1 0 3.095578 -1.143335 3.228598 44 1 0 -3.115119 4.364808 -1.054166 45 1 0 5.135375 -1.024887 2.246376 46 1 0 3.117496 -0.064858 -1.422010 47 1 0 7.289578 -0.391449 1.238440 48 1 0 5.290832 0.562783 -2.449553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445106 0.000000 3 F 8.740839 4.679107 0.000000 4 O 4.531231 4.239658 6.295514 0.000000 5 N 4.975512 3.364589 6.045372 2.987507 0.000000 6 N 2.561245 5.341414 8.682233 3.077976 4.877069 7 N 5.885790 4.488943 6.301656 2.864195 1.349057 8 N 7.045058 4.506243 5.880863 4.817518 2.186425 9 N 9.345236 12.848331 15.737021 9.505866 11.254159 10 C 3.802582 2.863782 5.661164 1.407430 2.463459 11 C 2.834447 3.114768 6.351370 2.387172 3.818181 12 C 3.569804 2.876121 6.369521 2.406341 1.450895 13 C 4.990128 2.363660 4.129343 2.416669 2.826808 14 C 3.953227 4.138752 6.363620 2.816060 5.007971 15 C 1.744557 4.162263 7.820787 2.981272 4.309041 16 C 5.225247 1.351425 3.585384 3.725970 3.282254 17 C 6.219616 3.611943 3.610836 2.754450 3.633489 18 C 2.535012 6.261012 9.942721 4.323628 5.696837 19 C 6.536635 2.337056 2.342687 4.862692 4.317437 20 C 7.373752 4.107473 2.352158 4.144168 4.592993 21 C 5.820245 3.388137 5.775704 4.225231 1.341433 22 C 1.715280 6.012125 10.129815 5.047053 5.833035 23 C 7.480525 3.588225 1.340398 4.991881 4.852338 24 C 3.981054 7.642330 11.096887 5.128683 6.701441 25 C 7.009129 4.999263 6.173582 4.079875 2.086759 26 C 4.698481 8.732768 12.401809 6.498249 7.843868 27 C 4.972886 8.058276 11.025089 4.852162 6.793235 28 C 6.073749 10.007876 13.503533 7.428431 8.888716 29 C 6.290309 9.423180 12.245561 6.034630 7.973680 30 C 6.755955 10.316548 13.431548 7.228116 8.945282 31 C 8.189650 11.715471 14.696645 8.467220 10.207182 32 H 2.789398 2.388148 6.068943 3.304411 4.041789 33 H 3.266422 3.868709 7.410772 2.536672 2.078904 34 H 3.217485 2.282724 6.429178 3.350222 2.061178 35 H 4.400457 4.968936 6.901844 2.509193 5.191923 36 H 4.818615 3.952694 5.428896 3.121358 5.134179 37 H 3.891809 4.675986 7.063280 3.836994 5.915730 38 H 5.159595 4.537291 6.319986 0.973348 2.547316 39 H 6.418947 4.489454 4.494671 2.348242 3.909359 40 H 6.954098 2.580208 2.608369 5.832393 4.986649 41 H 8.326058 5.190394 2.590281 4.773605 5.423554 42 H 5.677803 2.970189 5.834073 4.872684 2.128586 43 H 2.451422 6.819051 11.090076 6.079146 6.630832 44 H 7.964979 5.998361 6.591680 4.683076 3.127525 45 H 4.424148 8.706166 12.639473 6.988172 8.073431 46 H 4.904784 7.434279 10.098655 3.923768 6.121202 47 H 6.774657 10.869761 14.500044 8.468449 9.801721 48 H 7.116452 9.900761 12.364549 6.202441 8.289121 6 7 8 9 10 6 N 0.000000 7 N 5.225406 0.000000 8 N 7.050239 2.253771 0.000000 9 N 7.614865 10.960806 13.052383 0.000000 10 C 3.212900 2.969900 4.411981 10.375028 0.000000 11 C 2.488290 4.469060 5.834445 10.046982 1.555570 12 C 3.591441 2.427744 3.601605 10.460589 1.547726 13 C 4.647700 3.294064 4.151087 11.797942 1.531822 14 C 2.992502 5.403137 6.896011 10.063054 2.546810 15 C 1.296341 4.946018 6.476621 8.869424 2.534461 16 C 5.514786 4.082719 4.243500 12.911757 2.561605 17 C 5.450050 3.618970 4.525405 12.160082 2.551319 18 C 1.380655 6.098909 7.853576 6.862624 4.405102 19 C 6.840175 4.972835 4.702822 14.201562 3.854648 20 C 6.787312 4.587836 4.959860 13.510347 3.842455 21 C 6.101908 2.198886 1.322852 12.518934 3.526190 22 C 2.315797 6.493469 7.948810 7.761804 4.760195 23 C 7.360930 5.157953 5.022148 14.445948 4.320772 24 C 2.460633 6.875598 8.792381 5.387739 5.527053 25 C 6.532769 1.321996 1.355529 12.113369 4.072710 26 C 3.739851 8.073550 9.903165 4.831538 6.815536 27 C 2.842072 6.699809 8.797513 4.832292 5.589346 28 C 4.878060 8.966135 10.884403 3.509093 7.921481 29 C 4.226366 7.747286 9.885568 3.508810 6.890410 30 C 5.071045 8.819282 10.875450 2.595988 7.952698 31 C 6.474993 9.978904 12.060828 1.158047 9.282886 32 H 3.328711 4.933703 5.913567 10.941321 2.140812 33 H 3.035535 2.721111 4.204845 9.489994 2.159685 34 H 3.997277 3.302533 3.914455 11.068161 2.200609 35 H 2.751943 5.337223 7.093684 9.272375 2.809936 36 H 4.032513 5.492106 6.787173 11.025453 2.769145 37 H 3.215186 6.409168 7.848761 10.085297 3.494352 38 H 3.798416 2.055006 4.152592 9.742235 1.936751 39 H 5.212538 3.575964 4.907032 11.446037 2.725052 40 H 7.583222 5.776694 5.184960 15.052233 4.715167 41 H 7.523296 5.202258 5.604310 13.909086 4.717951 42 H 6.401558 3.226320 2.155170 13.074763 3.916623 43 H 3.358696 7.324068 8.676444 7.724950 5.770656 44 H 7.265889 2.101911 2.150991 12.362502 4.910849 45 H 4.092488 8.464403 10.136132 5.635982 7.100388 46 H 2.469773 5.934635 8.094244 5.651521 4.806261 47 H 5.842816 9.923020 11.779148 3.488885 8.902548 48 H 4.861658 7.895828 10.096994 3.487788 7.224930 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521245 2.530141 0.000000 14 C 1.530758 3.902237 3.059870 0.000000 15 C 1.507536 2.889448 3.861676 2.489881 0.000000 16 C 3.167234 3.064973 1.393639 3.840836 4.494061 17 C 3.548597 3.660844 1.395491 3.583371 4.888756 18 C 3.670975 4.425036 5.880437 4.269874 2.216359 19 C 4.441306 4.372695 2.449608 4.854246 5.829407 20 C 4.723107 4.816299 2.436798 4.643048 6.144938 21 C 4.797924 2.527943 3.431180 6.002965 5.393951 22 C 3.914108 4.506123 6.162230 4.777048 2.434727 23 C 5.056852 5.074194 2.788950 5.161974 6.512716 24 C 4.940059 5.572628 7.019690 5.312347 3.585327 25 C 5.598245 3.473856 4.010430 6.515961 6.180179 26 C 6.159287 6.718047 8.317124 6.569304 4.720259 27 C 5.225250 5.824644 7.024801 5.364700 4.127750 28 C 7.354408 7.857605 9.422485 7.643548 5.971438 29 C 6.588632 7.106365 8.299037 6.631733 5.513394 30 C 7.537524 8.025815 9.413634 7.669424 6.301427 31 C 8.921442 9.363782 10.722216 8.981430 7.721564 32 H 1.095001 2.806558 2.643468 2.158924 2.117173 33 H 2.859292 1.092727 3.455212 4.189729 2.642427 34 H 2.721665 1.089878 2.897586 4.203663 3.033419 35 H 2.160560 4.172265 3.510038 1.090488 2.737887 36 H 2.170087 4.239846 2.691080 1.092347 3.443577 37 H 2.162241 4.697344 4.010165 1.092017 2.722421 38 H 3.227527 2.449985 2.685908 3.766341 3.750256 39 H 3.735114 3.917179 2.133567 3.577521 4.908431 40 H 5.159416 5.044435 3.426072 5.645917 6.479869 41 H 5.604088 5.735659 3.423559 5.339462 6.999104 42 H 4.942030 2.860817 3.752156 6.229909 5.528749 43 H 4.948869 5.363833 7.158913 5.825765 3.494292 44 H 6.457713 4.456950 4.797652 7.243138 7.037780 45 H 6.334161 6.888164 8.583649 6.863371 4.839142 46 H 4.580908 5.215584 6.173629 4.623126 3.727999 47 H 8.291592 8.765639 10.410307 8.612316 6.866425 48 H 7.060383 7.543500 8.550312 6.972353 6.151230 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634354 6.767533 0.000000 19 C 1.383897 2.789575 7.991700 0.000000 20 C 2.756178 1.392117 8.106943 2.428077 0.000000 21 C 3.402184 4.185289 6.869964 4.129276 4.805073 22 C 6.652183 7.247107 1.368375 8.007801 8.521454 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910911 7.745820 1.475049 9.258171 9.116986 25 C 4.534345 4.153484 7.384548 5.130883 4.785853 26 C 9.125820 9.106626 2.508050 10.487303 10.473701 27 C 8.099306 7.516245 2.484395 9.395442 8.888568 28 C 10.321813 10.101035 3.778909 11.674704 11.479471 29 C 9.422800 8.687781 3.763814 10.700580 10.047402 30 C 10.454158 9.913481 4.266661 11.770932 11.286177 31 C 11.808156 11.139186 5.704586 13.109478 12.500509 32 H 2.765957 3.846653 4.315005 3.985912 4.811558 33 H 4.123120 4.470998 3.659823 5.449163 5.722597 34 H 2.942008 4.210109 4.680874 4.229863 5.209914 35 H 4.551455 3.774460 4.071503 5.567615 4.933504 36 H 3.381195 2.958814 5.335366 4.156270 3.803263 37 H 4.574384 4.589673 4.290049 5.532074 5.540568 38 H 3.962686 2.851452 4.917940 5.012597 4.165490 39 H 3.355063 1.083638 6.547206 3.873177 2.148346 40 H 2.153589 3.872209 8.656476 1.082680 3.413394 41 H 3.839218 2.167389 8.869640 3.400558 1.083203 42 H 3.335607 4.693693 7.095088 3.997605 5.204934 43 H 7.567736 8.282186 2.213693 8.914846 9.544958 44 H 5.408594 4.672782 8.125161 5.877546 5.188414 45 H 9.249250 9.498280 2.735438 10.614093 10.840241 46 H 7.330633 6.551160 2.673433 8.581842 7.912483 47 H 11.257833 11.134438 4.655182 12.619666 12.511564 48 H 9.761990 8.771667 4.633878 10.984082 10.096365 21 22 23 24 25 21 C 0.000000 22 C 6.837790 0.000000 23 C 4.756565 8.826134 0.000000 24 C 7.934520 2.536669 9.768390 0.000000 25 C 2.091530 7.702311 5.217814 8.162914 0.000000 26 C 9.018362 3.022558 11.072187 1.401369 9.328351 27 C 8.100234 3.766763 9.714151 1.400860 7.980536 28 C 10.094675 4.404357 12.174967 2.421965 10.202502 29 C 9.281033 4.948090 10.948985 2.422033 8.981961 30 C 10.212439 5.203009 12.118535 2.791751 10.044283 31 C 11.474778 6.616756 13.395558 4.229693 11.163231 32 H 4.769768 4.230482 4.838649 5.697223 5.924852 33 H 3.245717 3.817266 6.102039 4.692511 3.888681 34 H 2.642745 4.444859 5.188073 5.972064 4.134697 35 H 6.321345 4.870028 5.694135 4.863496 6.510871 36 H 5.984536 5.798461 4.302533 6.375363 6.461756 37 H 6.875151 4.677811 5.930665 5.330834 7.535797 38 H 3.770860 5.622288 5.056988 5.623090 3.250993 39 H 4.680487 7.217192 3.372257 7.354261 4.238015 40 H 4.581448 8.524488 2.163060 9.986838 5.829554 41 H 5.641839 9.388833 2.141541 9.781204 5.300065 42 H 1.081185 6.861966 4.882259 8.273729 3.152447 43 H 7.557551 1.079923 9.796751 2.941683 8.488352 44 H 3.135873 8.551659 5.751273 8.774968 1.080506 45 H 9.162956 2.726934 11.317272 2.161999 9.694857 46 H 7.454872 4.031106 8.803345 2.146696 7.218799 47 H 10.969128 5.068156 13.169610 3.406309 11.139270 48 H 9.610201 5.890339 11.100752 3.406711 9.086125 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790976 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455182 1.437942 32 H 6.805508 6.152554 8.075688 7.531573 8.391767 33 H 5.792687 4.971622 6.892120 6.215935 7.072994 34 H 7.002930 6.439658 8.235306 7.760930 8.568197 35 H 6.183873 4.662494 7.124318 5.845849 6.978334 36 H 7.651092 6.349450 8.708751 7.584994 8.678840 37 H 6.461465 5.534668 7.555102 6.775412 7.690747 38 H 6.962004 5.267214 7.824791 6.357166 7.560699 39 H 8.745065 6.945568 9.631544 8.025175 9.310949 40 H 11.157757 10.230821 12.393525 11.562794 12.578028 41 H 11.162460 9.422376 12.094528 10.502168 11.793656 42 H 9.287809 8.600801 10.443740 9.836290 10.691815 43 H 2.916091 4.304245 4.246765 5.302417 5.276887 44 H 9.947120 8.448596 10.720454 9.341066 10.442302 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800993 0.000000 33 H 8.398619 3.329165 0.000000 34 H 9.946885 2.562144 1.782539 0.000000 35 H 8.226919 3.061649 4.269602 4.699687 0.000000 36 H 9.963413 2.502393 4.747980 4.521846 1.777480 37 H 9.003352 2.488093 4.909161 4.831491 1.774752 38 H 8.741171 4.038719 2.568017 3.507104 3.450679 39 H 10.467938 4.301067 4.513783 4.670717 3.444648 40 H 13.943068 4.520714 6.127510 4.696248 6.453743 41 H 12.943869 5.785761 6.577193 6.217341 5.484713 42 H 12.000851 4.678446 3.636449 2.534656 6.707194 43 H 6.618951 5.166569 4.632163 5.206698 5.932627 44 H 11.473138 6.864993 4.778305 5.186492 7.124821 45 H 4.587350 6.825800 5.997166 7.006948 6.639291 46 H 4.600699 5.592627 4.468058 5.939785 3.822116 47 H 2.674358 8.951052 7.786815 9.075375 8.139038 48 H 2.673182 8.068003 6.701600 8.300810 6.074237 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963808 4.801229 0.000000 39 H 3.095589 4.632711 2.389875 0.000000 40 H 4.975503 6.200923 5.988360 4.955792 0.000000 41 H 4.460519 6.230178 4.724754 2.501793 4.297665 42 H 6.205245 6.991499 4.582160 5.346217 4.212551 43 H 6.842712 5.654946 6.600616 8.272149 9.365398 44 H 7.148536 8.296898 3.768041 4.598880 6.604871 45 H 7.950823 6.661178 7.482074 9.248878 11.196732 46 H 5.533374 4.945360 4.345929 5.923682 9.468847 47 H 9.689028 8.460620 8.859055 10.691148 13.301369 48 H 7.840487 7.199150 6.449668 8.003797 11.902846 41 42 43 44 45 41 H 0.000000 42 H 6.127859 0.000000 43 H 10.431212 7.513210 0.000000 44 H 5.502906 4.168881 9.341010 0.000000 45 H 11.600617 9.310651 2.267060 10.392932 0.000000 46 H 8.400500 8.022777 4.774070 7.655242 4.295411 47 H 13.147661 11.271406 4.702733 11.667722 2.461253 48 H 10.446548 10.255958 6.322291 9.330730 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894074 0.0617389 0.0598212 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6618766316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1447 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 965. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000001103 -0.000002935 -0.000001940 2 9 0.000000458 -0.000002354 -0.000000207 3 9 -0.000000409 0.000001190 0.000000572 4 8 -0.000000276 0.000001359 0.000000767 5 7 0.000000385 -0.000001034 0.000003466 6 7 0.000000095 -0.000000065 -0.000001928 7 7 -0.000000454 0.000000484 0.000004113 8 7 0.000000012 -0.000001379 0.000005331 9 7 -0.000000594 0.000002617 -0.000001056 10 6 -0.000000447 -0.000000079 0.000000089 11 6 0.000000175 -0.000000579 -0.000001761 12 6 0.000000145 -0.000001535 0.000001617 13 6 -0.000000198 0.000000215 0.000000296 14 6 -0.000000104 0.000001153 -0.000002708 15 6 0.000000158 -0.000001145 -0.000001463 16 6 0.000000382 -0.000000823 -0.000000251 17 6 -0.000000027 0.000001884 0.000001227 18 6 0.000000283 -0.000001162 -0.000001215 19 6 0.000000401 -0.000000608 0.000000602 20 6 -0.000000406 0.000002283 0.000000559 21 6 -0.000000075 -0.000001994 0.000003720 22 6 0.000000550 -0.000002906 -0.000001927 23 6 -0.000000468 0.000001037 0.000000560 24 6 0.000000223 -0.000000280 -0.000001531 25 6 -0.000000372 0.000000128 0.000005032 26 6 0.000000526 -0.000001077 -0.000001893 27 6 -0.000000120 0.000001362 -0.000001283 28 6 0.000000173 -0.000000325 -0.000001943 29 6 -0.000000335 0.000002129 -0.000001030 30 6 -0.000000354 0.000001180 -0.000001210 31 6 -0.000000137 0.000002267 -0.000001295 32 1 0.000000472 -0.000001411 -0.000001943 33 1 0.000000214 -0.000001373 0.000001572 34 1 0.000000518 -0.000002530 0.000001041 35 1 -0.000000270 0.000001991 -0.000002418 36 1 -0.000000135 0.000001506 -0.000002704 37 1 0.000000114 0.000000615 -0.000004021 38 1 -0.000000426 0.000001533 0.000001820 39 1 -0.000000747 0.000002871 0.000000757 40 1 0.000000226 -0.000001609 0.000000030 41 1 -0.000000810 0.000003468 0.000000904 42 1 0.000000515 -0.000003169 0.000003442 43 1 0.000000785 -0.000003835 -0.000002149 44 1 -0.000000603 0.000001032 0.000006239 45 1 0.000000624 -0.000002377 -0.000002415 46 1 -0.000000411 0.000001945 -0.000000772 47 1 0.000000300 -0.000000997 -0.000002179 48 1 -0.000000658 0.000003335 -0.000000514 ------------------------------------------------------------------- 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 0.000000373 RMS 0.000000099 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= 2.09D-11 DEPred=-2.25D-11 R=-9.30D-01 Trust test=-9.30D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21188 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.57054338D-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= 2.32855307D-03 Quartic linear search produced a step of -0.72143. Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 -0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 -0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 -0.00000 0.00000 2.60906 R12 2.49821 -0.00000 -0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 -0.00000 2.18839 R16 2.93960 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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 2.04076 -0.00000 -0.00000 0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 -0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 -0.00000 0.00000 -0.00000 2.04186 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 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 -0.00000 0.00000 1.56114 A2 1.87579 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.414301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757908 -1.550578 2.613064 2 9 0 -3.555504 -0.924500 1.740374 3 9 0 -6.938741 -0.986750 -1.491325 4 8 0 -0.783482 0.306929 -1.221747 5 7 0 -2.203933 2.004662 0.784555 6 7 0 1.569242 -1.036900 0.238649 7 7 0 -1.994779 2.742633 -0.325224 8 7 0 -3.829902 3.466267 0.764805 9 7 0 8.696925 0.780203 -1.731233 10 6 0 -1.506683 -0.179449 -0.116632 11 6 0 -0.867548 -1.537797 0.291034 12 6 0 -1.387865 0.834088 1.047019 13 6 0 -2.976269 -0.397500 -0.489793 14 6 0 -0.783498 -2.491115 -0.903680 15 6 0 0.498764 -1.349449 0.899625 16 6 0 -3.934637 -0.764446 0.453133 17 6 0 -3.420284 -0.237466 -1.803046 18 6 0 2.669159 -0.932613 1.066607 19 6 0 -5.270056 -0.968564 0.152860 20 6 0 -4.752038 -0.433260 -2.158129 21 6 0 -3.306786 2.438558 1.412958 22 6 0 2.416281 -1.173665 2.389633 23 6 0 -5.651813 -0.795540 -1.168959 24 6 0 3.973950 -0.574161 0.479410 25 6 0 -2.993628 3.608028 -0.292554 26 6 0 5.158121 -0.666361 1.223099 27 6 0 4.034354 -0.132074 -0.848490 28 6 0 6.375390 -0.316881 0.660548 29 6 0 5.247174 0.218416 -1.422423 30 6 0 6.421050 0.127682 -0.666448 31 6 0 7.681717 0.489112 -1.256163 32 1 0 -1.519437 -1.969362 1.057728 33 1 0 -0.343555 1.144340 1.131948 34 1 0 -1.718976 0.407360 1.993646 35 1 0 -0.125219 -2.073265 -1.666066 36 1 0 -1.773573 -2.651021 -1.336580 37 1 0 -0.383524 -3.455338 -0.583063 38 1 0 -1.026595 1.241770 -1.341645 39 1 0 -2.695072 0.039488 -2.559112 40 1 0 -5.980301 -1.249134 0.920342 41 1 0 -5.093604 -0.310042 -3.178658 42 1 0 -3.674862 1.985494 2.323020 43 1 0 3.095585 -1.143331 3.228597 44 1 0 -3.115168 4.364807 -1.054135 45 1 0 5.135377 -1.024843 2.246389 46 1 0 3.117510 -0.064903 -1.422028 47 1 0 7.289582 -0.391429 1.238444 48 1 0 5.290849 0.562715 -2.449578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445120 0.000000 3 F 8.740842 4.679107 0.000000 4 O 4.531224 4.239656 6.295513 0.000000 5 N 4.975508 3.364569 6.045377 2.987511 0.000000 6 N 2.561245 5.341426 8.682229 3.077977 4.877085 7 N 5.885787 4.488922 6.301654 2.864201 1.349057 8 N 7.045055 4.506203 5.880847 4.817518 2.186425 9 N 9.345236 12.848350 15.737018 9.505877 11.254208 10 C 3.802579 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114776 6.351366 2.387171 3.818181 12 C 3.569800 2.876114 6.369526 2.406340 1.450895 13 C 4.990129 2.363660 4.129343 2.416669 2.826808 14 C 3.953230 4.138758 6.363604 2.816063 5.007971 15 C 1.744557 4.162275 7.820785 2.981268 4.309045 16 C 5.225255 1.351425 3.585384 3.725969 3.282245 17 C 6.219612 3.611942 3.610836 2.754450 3.633500 18 C 2.535012 6.261027 9.942720 4.323628 5.696855 19 C 6.536643 2.337056 2.342687 4.862691 4.317432 20 C 7.373750 4.107473 2.352158 4.144168 4.593004 21 C 5.820241 3.388100 5.775698 4.225231 1.341433 22 C 1.715280 6.012141 10.129818 5.047049 5.833045 23 C 7.480528 3.588225 1.340398 4.991880 4.852342 24 C 3.981054 7.642346 11.096885 5.128686 6.701468 25 C 7.009126 4.999231 6.173569 4.079877 2.086759 26 C 4.698480 8.732782 12.401808 6.498248 7.843885 27 C 4.972887 8.058294 11.025086 4.852174 6.793283 28 C 6.073749 10.007891 13.503531 7.428433 8.888741 29 C 6.290310 9.423199 12.245558 6.034643 7.973733 30 C 6.755956 10.316565 13.431545 7.228124 8.945323 31 C 8.189651 11.715489 14.696642 8.467230 10.207228 32 H 2.789400 2.388160 6.068942 3.304411 4.041784 33 H 3.266422 3.868708 7.410775 2.536666 2.078903 34 H 3.217477 2.282725 6.429192 3.350222 2.061179 35 H 4.400463 4.968939 6.901821 2.509193 5.191924 36 H 4.818616 3.952695 5.428877 3.121367 5.134180 37 H 3.891812 4.675998 7.063267 3.836995 5.915730 38 H 5.159591 4.537284 6.319982 0.973348 2.547323 39 H 6.418940 4.489454 4.494670 2.348243 3.909377 40 H 6.954110 2.580209 2.608369 5.832392 4.986640 41 H 8.326053 5.190393 2.590281 4.773605 5.423570 42 H 5.677798 2.970149 5.834069 4.872682 2.128586 43 H 2.451421 6.819068 11.090080 6.079143 6.630844 44 H 7.964976 5.998329 6.591662 4.683079 3.127525 45 H 4.424148 8.706178 12.639473 6.988167 8.073433 46 H 4.904785 7.434300 10.098653 3.923788 6.121263 47 H 6.774657 10.869775 14.500043 8.468448 9.801739 48 H 7.116453 9.900782 12.364545 6.202459 8.289185 6 7 8 9 10 6 N 0.000000 7 N 5.225425 0.000000 8 N 7.050255 2.253771 0.000000 9 N 7.614865 10.960864 13.052453 0.000000 10 C 3.212905 2.969900 4.411974 10.375041 0.000000 11 C 2.488290 4.469061 5.834437 10.046981 1.555570 12 C 3.591454 2.427744 3.601604 10.460621 1.547727 13 C 4.647701 3.294061 4.151072 11.797949 1.531822 14 C 2.992497 5.403140 6.895999 10.063041 2.546810 15 C 1.296341 4.946023 6.476622 8.869424 2.534462 16 C 5.514791 4.082706 4.243470 12.911768 2.561604 17 C 5.450044 3.618980 4.525404 12.160081 2.551318 18 C 1.380655 6.098930 7.853599 6.862625 4.405107 19 C 6.840177 4.972825 4.702791 14.201569 3.854647 20 C 6.787305 4.587844 4.959857 13.510342 3.842455 21 C 6.101922 2.198886 1.322852 12.518992 3.526185 22 C 2.315797 6.493481 7.948826 7.761806 4.760197 23 C 7.360927 5.157951 5.022131 14.445948 4.320771 24 C 2.460633 6.875630 8.792418 5.387740 5.527061 25 C 6.532787 1.321996 1.355529 12.113439 4.072705 26 C 3.739853 8.073570 9.903192 4.831538 6.815540 27 C 2.842070 6.699865 8.797573 4.832293 5.589361 28 C 4.878061 8.966164 10.884440 3.509093 7.921487 29 C 4.226365 7.747348 9.885636 3.508811 6.890426 30 C 5.071045 8.819330 10.875507 2.595988 7.952709 31 C 6.474993 9.978957 12.060893 1.158047 9.282898 32 H 3.328711 4.933701 5.913553 10.941319 2.140812 33 H 3.035553 2.721108 4.204848 9.490031 2.159684 34 H 3.997284 3.302533 3.914456 11.068185 2.200611 35 H 2.751943 5.337226 7.093675 9.272365 2.809934 36 H 4.032511 5.492110 6.787158 11.025443 2.769147 37 H 3.215175 6.409170 7.848750 10.085269 3.494352 38 H 3.798425 2.055014 4.152596 9.742262 1.936750 39 H 5.212528 3.575984 4.907044 11.446032 2.725052 40 H 7.583228 5.776679 5.184922 15.052243 4.715167 41 H 7.523285 5.202271 5.604316 13.909075 4.717951 42 H 6.401569 3.226319 2.155171 13.074816 3.916616 43 H 3.358696 7.324081 8.676464 7.724953 5.770658 44 H 7.265908 2.101911 2.150991 12.362580 4.910845 45 H 4.092491 8.464407 10.136142 5.635981 7.100389 46 H 2.469769 5.934706 8.094314 5.651521 4.806281 47 H 5.842818 9.923042 11.779179 3.488884 8.902553 48 H 4.861655 7.895904 10.097077 3.487789 7.224949 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521244 2.530143 0.000000 14 C 1.530758 3.902237 3.059864 0.000000 15 C 1.507536 2.889451 3.861676 2.489881 0.000000 16 C 3.167236 3.064973 1.393639 3.840834 4.494066 17 C 3.548590 3.660850 1.395491 3.583354 4.888749 18 C 3.670975 4.425049 5.880440 4.269871 2.216359 19 C 4.441306 4.372697 2.449608 4.854239 5.829410 20 C 4.723099 4.816306 2.436798 4.643029 6.144932 21 C 4.797916 2.527943 3.431170 6.002955 5.393952 22 C 3.914108 4.506131 6.162233 4.777046 2.434727 23 C 5.056848 5.074199 2.788950 5.161960 6.512714 24 C 4.940059 5.572648 7.019694 5.312341 3.585327 25 C 5.598241 3.473855 4.010419 6.515956 6.180183 26 C 6.159289 6.718057 8.317126 6.569304 4.720261 27 C 5.225248 5.824679 7.024809 5.364683 4.127749 28 C 7.354408 7.857622 9.422489 7.643545 5.971439 29 C 6.588630 7.106401 8.299045 6.631716 5.513393 30 C 7.537523 8.025842 9.413640 7.669413 6.301427 31 C 8.921441 9.363812 10.722223 8.981418 7.721564 32 H 1.095001 2.806556 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189733 2.642435 34 H 2.721664 1.089878 2.897594 4.203662 3.033419 35 H 2.160560 4.172267 3.510027 1.090488 2.737889 36 H 2.170087 4.239847 2.691074 1.092347 3.443577 37 H 2.162241 4.697344 4.010161 1.092017 2.722419 38 H 3.227527 2.449987 2.685905 3.766342 3.750257 39 H 3.735105 3.917188 2.133568 3.577502 4.908421 40 H 5.159418 5.044435 3.426072 5.645913 6.479874 41 H 5.604078 5.735667 3.423559 5.339439 6.999095 42 H 4.942020 2.860816 3.752147 6.229896 5.528748 43 H 4.948869 5.363841 7.158917 5.825763 3.494292 44 H 6.457710 4.456949 4.797639 7.243133 7.037784 45 H 6.334165 6.888164 8.583650 6.863379 4.839145 46 H 4.580904 5.215629 6.173639 4.623099 3.727997 47 H 8.291593 8.765651 10.410309 8.612317 6.866427 48 H 7.060380 7.543545 8.550322 6.972329 6.151229 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634362 6.767529 0.000000 19 C 1.383897 2.789575 7.991706 0.000000 20 C 2.756178 1.392117 8.106938 2.428078 0.000000 21 C 3.402160 4.185292 6.869984 4.129256 4.805075 22 C 6.652192 7.247104 1.368375 8.007809 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910920 7.745816 1.475049 9.258177 9.116981 25 C 4.534321 4.153486 7.384571 5.130858 4.785852 26 C 9.125828 9.106621 2.508050 10.487308 10.473696 27 C 8.099317 7.516243 2.484395 9.395449 8.888563 28 C 10.321821 10.101030 3.778910 11.674710 11.479466 29 C 9.422812 8.687780 3.763815 10.700587 10.047397 30 C 10.454168 9.913478 4.266661 11.770938 11.286172 31 C 11.808166 11.139184 5.704587 13.109485 12.500503 32 H 2.765963 3.846649 4.315004 3.985916 4.811554 33 H 4.123121 4.471000 3.659843 5.449164 5.722600 34 H 2.942017 4.210121 4.680882 4.229874 5.209927 35 H 4.551448 3.774436 4.071503 5.567603 4.933477 36 H 3.381189 2.958799 5.335363 4.156259 3.803243 37 H 4.574386 4.589658 4.290038 5.532072 5.540551 38 H 3.962681 2.851451 4.917948 5.012592 4.165489 39 H 3.355063 1.083638 6.547197 3.873177 2.148345 40 H 2.153589 3.872209 8.656485 1.082680 3.413394 41 H 3.839217 2.167389 8.869631 3.400558 1.083203 42 H 3.335585 4.693696 7.095106 3.997586 5.204937 43 H 7.567746 8.282184 2.213694 8.914856 9.544957 44 H 5.408569 4.672781 8.125186 5.877519 5.188409 45 H 9.249256 9.498274 2.735438 10.614098 10.840237 46 H 7.330646 6.551160 2.673433 8.581849 7.912478 47 H 11.257840 11.134433 4.655182 12.619671 12.511558 48 H 9.762002 8.771667 4.633878 10.984090 10.096361 21 22 23 24 25 21 C 0.000000 22 C 6.837803 0.000000 23 C 4.756557 8.826137 0.000000 24 C 7.934552 2.536669 9.768390 0.000000 25 C 2.091530 7.702326 5.217801 8.162951 0.000000 26 C 9.018383 3.022557 11.072187 1.401369 9.328377 27 C 8.100286 3.766765 9.714151 1.400860 7.980598 28 C 10.094706 4.404357 12.174967 2.421965 10.202538 29 C 9.281091 4.948092 10.948985 2.422034 8.982031 30 C 10.212487 5.203010 12.118535 2.791751 10.044340 31 C 11.474831 6.616758 13.395558 4.229693 11.163295 32 H 4.769755 4.230482 4.838649 5.697222 5.924844 33 H 3.245721 3.817279 6.102041 4.692537 3.888682 34 H 2.642746 4.444862 5.188087 5.972077 4.134697 35 H 6.321337 4.870031 5.694114 4.863494 6.510867 36 H 5.984523 5.798459 4.302516 6.375358 6.461750 37 H 6.875142 4.677805 5.930655 5.330817 7.535792 38 H 3.770864 5.622291 5.056985 5.623104 3.250998 39 H 4.680499 7.217184 3.372257 7.354253 4.238030 40 H 4.581422 8.524500 2.163060 9.986848 5.829524 41 H 5.641849 9.388827 2.141541 9.781194 5.300073 42 H 1.081185 6.861978 4.882254 8.273757 3.152447 43 H 7.557568 1.079923 9.796756 2.941684 8.488370 44 H 3.135873 8.551674 5.751256 8.775008 1.080506 45 H 9.162962 2.726931 11.317272 2.161999 9.694866 46 H 7.454934 4.031109 8.803346 2.146696 7.218873 47 H 10.969153 5.068155 13.169609 3.406309 11.139300 48 H 9.610271 5.890342 11.100752 3.406711 9.086212 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455182 1.437942 32 H 6.805509 6.152552 8.075688 7.531570 8.391765 33 H 5.792702 4.971666 6.892141 6.215979 7.073027 34 H 7.002934 6.439684 8.235316 7.760958 8.568217 35 H 6.183878 4.662479 7.124320 5.845833 6.978327 36 H 7.651093 6.349437 8.708750 7.584980 8.678832 37 H 6.461459 5.534635 7.555091 6.775378 7.690723 38 H 6.962011 5.267243 7.824803 6.357197 7.560721 39 H 8.745056 6.945562 9.631536 8.025169 9.310942 40 H 11.157766 10.230831 12.393534 11.562804 12.578038 41 H 11.162451 9.422366 12.094518 10.502157 11.793645 42 H 9.287829 8.600848 10.443769 9.836343 10.691858 43 H 2.916089 4.304250 4.246765 5.302422 5.276890 44 H 9.947148 8.448662 10.720495 9.341143 10.442365 45 H 1.084503 3.404051 2.133948 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398655 3.329166 0.000000 34 H 9.946908 2.562141 1.782539 0.000000 35 H 8.226910 3.061649 4.269606 4.699687 0.000000 36 H 9.963404 2.502390 4.747984 4.521845 1.777480 37 H 9.003325 2.488096 4.909165 4.831490 1.774752 38 H 8.741196 4.038719 2.568015 3.507107 3.450678 39 H 10.467932 4.301061 4.513785 4.670728 3.444619 40 H 13.943078 4.520720 6.127512 4.696259 6.453734 41 H 12.943858 5.785756 6.577197 6.217355 5.484681 42 H 12.000900 4.678430 3.636454 2.534657 6.707183 43 H 6.618954 5.166568 4.632177 5.206702 5.932629 44 H 11.473210 6.864985 4.778305 5.186493 7.124817 45 H 4.587349 6.825803 5.997169 7.006942 6.639305 46 H 4.600699 5.592623 4.468113 5.939820 3.822089 47 H 2.674357 8.951053 7.786830 9.075380 8.139044 48 H 2.673182 8.067999 6.701652 8.300845 6.074214 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963814 4.801229 0.000000 39 H 3.095574 4.632691 2.389879 0.000000 40 H 4.975494 6.200925 5.988354 4.955792 0.000000 41 H 4.460497 6.230156 4.724754 2.501792 4.297665 42 H 6.205227 6.991486 4.582163 5.346227 4.212525 43 H 6.842710 5.654938 6.600620 8.272143 9.365412 44 H 7.148531 8.296894 3.768045 4.598894 6.604838 45 H 7.950831 6.661184 7.482073 9.248869 11.196741 46 H 5.533353 4.945315 4.345970 5.923678 9.468857 47 H 9.689030 8.460614 8.859063 10.691138 13.301378 48 H 7.840467 7.199107 6.449708 8.003793 11.902856 41 42 43 44 45 41 H 0.000000 42 H 6.127869 0.000000 43 H 10.431208 7.513226 0.000000 44 H 5.502911 4.168881 9.341029 0.000000 45 H 11.600609 9.310656 2.267052 10.392943 0.000000 46 H 8.400490 8.022832 4.774076 7.655321 4.295411 47 H 13.147650 11.271429 4.702731 11.667755 2.461253 48 H 10.446537 10.256022 6.322297 9.330825 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617387 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6615233927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-100102.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3441 3134. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000857 -0.000003161 -0.000002002 2 9 0.000000489 -0.000002409 -0.000000181 3 9 -0.000000352 0.000001257 0.000000600 4 8 -0.000000339 0.000001435 0.000000654 5 7 0.000000058 -0.000001212 0.000003071 6 7 0.000000166 -0.000000154 -0.000001632 7 7 -0.000000283 0.000000317 0.000004034 8 7 -0.000000111 -0.000001285 0.000005246 9 7 -0.000000564 0.000002683 -0.000001077 10 6 -0.000000155 0.000000038 0.000000227 11 6 0.000000169 -0.000000390 -0.000001570 12 6 0.000000256 -0.000001383 0.000001474 13 6 -0.000000177 0.000000290 0.000000378 14 6 -0.000000033 0.000001009 -0.000002727 15 6 0.000000271 -0.000001151 -0.000001607 16 6 0.000000284 -0.000000839 0.000000056 17 6 -0.000000327 0.000001940 0.000000821 18 6 0.000000359 -0.000001172 -0.000001537 19 6 0.000000176 -0.000000615 0.000000327 20 6 -0.000000477 0.000002263 0.000000688 21 6 0.000000174 -0.000001966 0.000003912 22 6 0.000000638 -0.000002733 -0.000001954 23 6 -0.000000279 0.000000971 0.000000548 24 6 0.000000172 -0.000000300 -0.000001571 25 6 -0.000000336 0.000000086 0.000005264 26 6 0.000000375 -0.000001119 -0.000001996 27 6 -0.000000202 0.000001348 -0.000001089 28 6 0.000000127 -0.000000377 -0.000001750 29 6 -0.000000472 0.000002078 -0.000001011 30 6 -0.000000296 0.000001228 -0.000001281 31 6 -0.000000053 0.000002218 -0.000001341 32 1 0.000000412 -0.000001426 -0.000001908 33 1 0.000000208 -0.000001447 0.000001623 34 1 0.000000442 -0.000002582 0.000001014 35 1 -0.000000250 0.000002004 -0.000002401 36 1 -0.000000127 0.000001492 -0.000002699 37 1 0.000000105 0.000000646 -0.000004026 38 1 -0.000000419 0.000001538 0.000001886 39 1 -0.000000667 0.000002917 0.000000822 40 1 0.000000299 -0.000001607 0.000000066 41 1 -0.000000782 0.000003482 0.000000973 42 1 0.000000415 -0.000003165 0.000003449 43 1 0.000000853 -0.000003743 -0.000002100 44 1 -0.000000597 0.000001033 0.000006236 45 1 0.000000636 -0.000002359 -0.000002417 46 1 -0.000000348 0.000001934 -0.000000765 47 1 0.000000349 -0.000000969 -0.000002175 48 1 -0.000000642 0.000003354 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000051 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= -2.91D-11 DEPred=-3.41D-11 R= 8.52D-01 Trust test= 8.52D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21189 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-5.59967605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32855294D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63710 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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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D102 0.02108 -0.00000 0.00000 -0.00001 -0.00001 0.02107 D103 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12059 -0.00000 0.00000 -0.00000 -0.00000 -3.12059 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 0.00000 0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 0.00000 0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00105 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000160 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.517945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757913 -1.550558 2.613067 2 9 0 -3.555512 -0.924506 1.740367 3 9 0 -6.938728 -0.986770 -1.491354 4 8 0 -0.783481 0.306956 -1.221730 5 7 0 -2.203953 2.004665 0.784578 6 7 0 1.569246 -1.036886 0.238650 7 7 0 -1.994797 2.742649 -0.325192 8 7 0 -3.829942 3.466248 0.764823 9 7 0 8.696940 0.780144 -1.731256 10 6 0 -1.506684 -0.179433 -0.116623 11 6 0 -0.867544 -1.537782 0.291037 12 6 0 -1.387878 0.834095 1.047036 13 6 0 -2.976266 -0.397492 -0.489794 14 6 0 -0.783492 -2.491094 -0.903681 15 6 0 0.498768 -1.349432 0.899628 16 6 0 -3.934638 -0.764449 0.453124 17 6 0 -3.420274 -0.237455 -1.803049 18 6 0 2.669164 -0.932601 1.066607 19 6 0 -5.270053 -0.968577 0.152841 20 6 0 -4.752025 -0.433258 -2.158141 21 6 0 -3.306820 2.438540 1.412972 22 6 0 2.416286 -1.173650 2.389634 23 6 0 -5.651803 -0.795551 -1.168979 24 6 0 3.973957 -0.574159 0.479407 25 6 0 -2.993659 3.608029 -0.292526 26 6 0 5.158125 -0.666332 1.223105 27 6 0 4.034366 -0.132111 -0.848506 28 6 0 6.375395 -0.316866 0.660548 29 6 0 5.247187 0.218363 -1.422445 30 6 0 6.421061 0.127656 -0.666461 31 6 0 7.681730 0.489069 -1.256182 32 1 0 -1.519432 -1.969351 1.057730 33 1 0 -0.343570 1.144354 1.131971 34 1 0 -1.718988 0.407359 1.993660 35 1 0 -0.125215 -2.073239 -1.666066 36 1 0 -1.773567 -2.651001 -1.336582 37 1 0 -0.383515 -3.455317 -0.583068 38 1 0 -1.026599 1.241796 -1.341624 39 1 0 -2.695060 0.039508 -2.559109 40 1 0 -5.980301 -1.249156 0.920317 41 1 0 -5.093584 -0.310039 -3.178672 42 1 0 -3.674900 1.985463 2.323026 43 1 0 3.095591 -1.143319 3.228597 44 1 0 -3.115200 4.364814 -1.054101 45 1 0 5.135377 -1.024781 2.246405 46 1 0 3.117524 -0.064961 -1.422051 47 1 0 7.289585 -0.391394 1.238451 48 1 0 5.290867 0.562630 -2.449610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445130 0.000000 3 F 8.740847 4.679107 0.000000 4 O 4.531216 4.239655 6.295513 0.000000 5 N 4.975503 3.364564 6.045382 2.987513 0.000000 6 N 2.561245 5.341435 8.682225 3.077977 4.877100 7 N 5.885780 4.488919 6.301663 2.864205 1.349057 8 N 7.045052 4.506187 5.880837 4.817514 2.186425 9 N 9.345238 12.848369 15.737015 9.505888 11.254259 10 C 3.802577 2.863781 5.661163 1.407430 2.463460 11 C 2.834448 3.114777 6.351362 2.387171 3.818180 12 C 3.569796 2.876113 6.369530 2.406340 1.450895 13 C 4.990130 2.363659 4.129343 2.416668 2.826809 14 C 3.953233 4.138753 6.363590 2.816067 5.007971 15 C 1.744557 4.162281 7.820784 2.981265 4.309049 16 C 5.225261 1.351425 3.585384 3.725968 3.282245 17 C 6.219611 3.611942 3.610837 2.754450 3.633505 18 C 2.535012 6.261039 9.942720 4.323626 5.696871 19 C 6.536650 2.337056 2.342687 4.862691 4.317433 20 C 7.373751 4.107473 2.352159 4.144168 4.593010 21 C 5.820240 3.388085 5.775691 4.225228 1.341433 22 C 1.715279 6.012154 10.129821 5.047044 5.833052 23 C 7.480532 3.588225 1.340397 4.991880 4.852346 24 C 3.981055 7.642360 11.096884 5.128688 6.701495 25 C 7.009121 4.999221 6.173568 4.079876 2.086759 26 C 4.698480 8.732794 12.401807 6.498245 7.843897 27 C 4.972889 8.058313 11.025084 4.852187 6.793335 28 C 6.073749 10.007904 13.503529 7.428433 8.888762 29 C 6.290312 9.423218 12.245555 6.034658 7.973789 30 C 6.755957 10.316582 13.431543 7.228132 8.945364 31 C 8.189652 11.715507 14.696639 8.467240 10.207275 32 H 2.789401 2.388162 6.068942 3.304411 4.041780 33 H 3.266415 3.868708 7.410778 2.536664 2.078903 34 H 3.217475 2.282727 6.429199 3.350222 2.061178 35 H 4.400465 4.968935 6.901804 2.509198 5.191928 36 H 4.818619 3.952686 5.428858 3.121373 5.134178 37 H 3.891818 4.675994 7.063251 3.836999 5.915730 38 H 5.159583 4.537283 6.319984 0.973348 2.547326 39 H 6.418936 4.489454 4.494670 2.348243 3.909383 40 H 6.954120 2.580210 2.608369 5.832392 4.986641 41 H 8.326052 5.190393 2.590282 4.773604 5.423577 42 H 5.677799 2.970129 5.834059 4.872678 2.128585 43 H 2.451420 6.819082 11.090085 6.079137 6.630852 44 H 7.964971 5.998320 6.591662 4.683079 3.127526 45 H 4.424147 8.706187 12.639474 6.988159 8.073428 46 H 4.904787 7.434320 10.098650 3.923811 6.121330 47 H 6.774656 10.869786 14.500041 8.468445 9.801753 48 H 7.116455 9.900804 12.364542 6.202480 8.289256 6 7 8 9 10 6 N 0.000000 7 N 5.225438 0.000000 8 N 7.050270 2.253771 0.000000 9 N 7.614864 10.960917 13.052523 0.000000 10 C 3.212910 2.969903 4.411968 10.375056 0.000000 11 C 2.488290 4.469063 5.834431 10.046980 1.555570 12 C 3.591468 2.427744 3.601604 10.460659 1.547727 13 C 4.647702 3.294065 4.151061 11.797958 1.531821 14 C 2.992493 5.403145 6.895990 10.063026 2.546810 15 C 1.296341 4.946027 6.476625 8.869424 2.534463 16 C 5.514795 4.082707 4.243455 12.911780 2.561604 17 C 5.450040 3.618987 4.525396 12.160080 2.551318 18 C 1.380655 6.098943 7.853619 6.862625 4.405111 19 C 6.840179 4.972828 4.702776 14.201576 3.854647 20 C 6.787300 4.587853 4.959849 13.510338 3.842455 21 C 6.101937 2.198886 1.322851 12.519054 3.526179 22 C 2.315797 6.493484 7.948838 7.761808 4.760198 23 C 7.360924 5.157958 5.022120 14.445948 4.320771 24 C 2.460633 6.875654 8.792451 5.387740 5.527069 25 C 6.532800 1.321996 1.355529 12.113504 4.072703 26 C 3.739855 8.073579 9.903211 4.831538 6.815543 27 C 2.842067 6.699919 8.797634 4.832293 5.589377 28 C 4.878063 8.966183 10.884472 3.509093 7.921493 29 C 4.226363 7.747408 9.885706 3.508812 6.890442 30 C 5.071045 8.819372 10.875561 2.595989 7.952721 31 C 6.474992 9.979005 12.060956 1.158047 9.282912 32 H 3.328710 4.933700 5.913543 10.941317 2.140811 33 H 3.035572 2.721106 4.204851 9.490076 2.159684 34 H 3.997297 3.302533 3.914456 11.068222 2.200611 35 H 2.751939 5.337234 7.093669 9.272350 2.809935 36 H 4.032508 5.492114 6.787143 11.025428 2.769146 37 H 3.215168 6.409175 7.848741 10.085244 3.494352 38 H 3.798429 2.055019 4.152594 9.742287 1.936750 39 H 5.212522 3.575993 4.907038 11.446028 2.725052 40 H 7.583231 5.776681 5.184906 15.052253 4.715167 41 H 7.523277 5.202282 5.604309 13.909065 4.717950 42 H 6.401584 3.226319 2.155171 13.074878 3.916608 43 H 3.358696 7.324085 8.676480 7.724958 5.770659 44 H 7.265921 2.101911 2.150991 12.362648 4.910842 45 H 4.092496 8.464398 10.136142 5.635981 7.100387 46 H 2.469764 5.934780 8.094390 5.651522 4.806303 47 H 5.842819 9.923052 11.779202 3.488884 8.902556 48 H 4.861652 7.895983 10.097165 3.487790 7.224970 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059858 0.000000 15 C 1.507536 2.889455 3.861676 2.489880 0.000000 16 C 3.167236 3.064974 1.393639 3.840826 4.494069 17 C 3.548588 3.660852 1.395490 3.583346 4.888746 18 C 3.670975 4.425064 5.880443 4.269868 2.216360 19 C 4.441304 4.372699 2.449608 4.854228 5.829411 20 C 4.723096 4.816309 2.436798 4.643017 6.144929 21 C 4.797910 2.527942 3.431160 6.002946 5.393956 22 C 3.914108 4.506137 6.162235 4.777045 2.434727 23 C 5.056846 5.074202 2.788950 5.161947 6.512714 24 C 4.940059 5.572670 7.019698 5.312334 3.585328 25 C 5.598239 3.473855 4.010413 6.515953 6.180186 26 C 6.159291 6.718068 8.317128 6.569306 4.720262 27 C 5.225246 5.824721 7.024818 5.364662 4.127748 28 C 7.354409 7.857639 9.422492 7.643542 5.971440 29 C 6.588627 7.106445 8.299054 6.631694 5.513392 30 C 7.537523 8.025874 9.413647 7.669401 6.301427 31 C 8.921440 9.363848 10.722230 8.981404 7.721564 32 H 1.095001 2.806552 2.643471 2.158924 2.117174 33 H 2.859296 1.092727 3.455213 4.189736 2.642440 34 H 2.721664 1.089878 2.897598 4.203661 3.033424 35 H 2.160560 4.172270 3.510020 1.090488 2.737889 36 H 2.170087 4.239845 2.691066 1.092347 3.443576 37 H 2.162241 4.697345 4.010156 1.092017 2.722419 38 H 3.227527 2.449988 2.685904 3.766346 3.750255 39 H 3.735102 3.917190 2.133568 3.577496 4.908416 40 H 5.159417 5.044437 3.426073 5.645902 6.479878 41 H 5.604074 5.735671 3.423559 5.339427 6.999091 42 H 4.942011 2.860815 3.752135 6.229882 5.528751 43 H 4.948868 5.363848 7.158920 5.825762 3.494291 44 H 6.457708 4.456949 4.797635 7.243132 7.037786 45 H 6.334169 6.888161 8.583649 6.863391 4.839148 46 H 4.580899 5.215683 6.173651 4.623068 3.727995 47 H 8.291595 8.765661 10.410310 8.612319 6.866428 48 H 7.060376 7.543598 8.550334 6.972300 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634368 6.767526 0.000000 19 C 1.383897 2.789575 7.991710 0.000000 20 C 2.756178 1.392117 8.106935 2.428078 0.000000 21 C 3.402147 4.185285 6.870004 4.129244 4.805069 22 C 6.652199 7.247102 1.368375 8.007816 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910928 7.745813 1.475049 9.258182 9.116977 25 C 4.534314 4.153484 7.384587 5.130852 4.785851 26 C 9.125834 9.106617 2.508051 10.487312 10.473692 27 C 8.099329 7.516243 2.484396 9.395456 8.888560 28 C 10.321828 10.101027 3.778910 11.674714 11.479461 29 C 9.422823 8.687780 3.763815 10.700594 10.047393 30 C 10.454177 9.913476 4.266662 11.770944 11.286167 31 C 11.808177 11.139183 5.704587 13.109492 12.500499 32 H 2.765964 3.846650 4.315004 3.985917 4.811555 33 H 4.123122 4.471000 3.659861 5.449166 5.722601 34 H 2.942021 4.210125 4.680897 4.229879 5.209933 35 H 4.551440 3.774425 4.071500 5.567591 4.933462 36 H 3.381176 2.958790 5.335361 4.156242 3.803230 37 H 4.574379 4.589650 4.290032 5.532061 5.540539 38 H 3.962680 2.851452 4.917951 5.012592 4.165490 39 H 3.355063 1.083638 6.547192 3.873177 2.148345 40 H 2.153590 3.872209 8.656492 1.082680 3.413394 41 H 3.839217 2.167389 8.869625 3.400558 1.083203 42 H 3.335568 4.693687 7.095127 3.997570 5.204928 43 H 7.567755 8.282182 2.213694 8.914865 9.544957 44 H 5.408563 4.672780 8.125200 5.877513 5.188410 45 H 9.249260 9.498270 2.735439 10.614102 10.840233 46 H 7.330659 6.551162 2.673433 8.581857 7.912476 47 H 11.257846 11.134428 4.655182 12.619675 12.511553 48 H 9.762016 8.771668 4.633879 10.984097 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837816 0.000000 23 C 4.756549 8.826140 0.000000 24 C 7.934584 2.536670 9.768390 0.000000 25 C 2.091530 7.702333 5.217798 8.162980 0.000000 26 C 9.018403 3.022556 11.072186 1.401369 9.328391 27 C 8.100343 3.766768 9.714151 1.400860 7.980658 28 C 10.094736 4.404357 12.174966 2.421965 10.202564 29 C 9.281154 4.948095 10.948984 2.422034 8.982098 30 C 10.212537 5.203012 12.118534 2.791751 10.044390 31 C 11.474888 6.616760 13.395558 4.229693 11.163354 32 H 4.769745 4.230483 4.838650 5.697222 5.924838 33 H 3.245725 3.817285 6.102044 4.692565 3.888682 34 H 2.642746 4.444871 5.188093 5.972099 4.134697 35 H 6.321332 4.870030 5.694099 4.863487 6.510867 36 H 5.984508 5.798458 4.302500 6.375352 6.461744 37 H 6.875132 4.677804 5.930641 5.330806 7.535790 38 H 3.770863 5.622288 5.056986 5.623113 3.250998 39 H 4.680495 7.217179 3.372257 7.354247 4.238031 40 H 4.581409 8.524510 2.163060 9.986855 5.829517 41 H 5.641844 9.388824 2.141541 9.781186 5.300074 42 H 1.081185 6.861995 4.882241 8.273790 3.152448 43 H 7.557584 1.079923 9.796761 2.941686 8.488379 44 H 3.135873 8.551680 5.751253 8.775036 1.080506 45 H 9.162964 2.726927 11.317272 2.161999 9.694861 46 H 7.455004 4.031112 8.803346 2.146696 7.218950 47 H 10.969174 5.068154 13.169608 3.406309 11.139316 48 H 9.610349 5.890345 11.100753 3.406712 9.086299 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805510 6.152549 8.075689 7.531567 8.391763 33 H 5.792715 4.971718 6.892162 6.216033 7.073066 34 H 7.002946 6.439722 8.235334 7.760998 8.568248 35 H 6.183881 4.662456 7.124318 5.845810 6.978315 36 H 7.651095 6.349418 8.708748 7.584960 8.678820 37 H 6.461461 5.534603 7.555086 6.775344 7.690702 38 H 6.962011 5.267272 7.824808 6.357227 7.560740 39 H 8.745048 6.945559 9.631529 8.025166 9.310937 40 H 11.157773 10.230840 12.393542 11.562813 12.578047 41 H 11.162443 9.422357 12.094509 10.502148 11.793635 42 H 9.287851 8.600902 10.443801 9.836403 10.691908 43 H 2.916087 4.304255 4.246765 5.302428 5.276894 44 H 9.947161 8.448722 10.720520 9.341213 10.442416 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398698 3.329163 0.000000 34 H 9.946942 2.562136 1.782539 0.000000 35 H 8.226896 3.061649 4.269613 4.699689 0.000000 36 H 9.963390 2.502390 4.747985 4.521841 1.777479 37 H 9.003302 2.488095 4.909168 4.831489 1.774752 38 H 8.741218 4.038719 2.568013 3.507108 3.450683 39 H 10.467927 4.301063 4.513786 4.670732 3.444609 40 H 13.943087 4.520721 6.127514 4.696264 6.453722 41 H 12.943848 5.785757 6.577198 6.217361 5.484665 42 H 12.000957 4.678416 3.636459 2.534657 6.707174 43 H 6.618958 5.166568 4.632183 5.206711 5.932628 44 H 11.473271 6.864980 4.778305 5.186493 7.124819 45 H 4.587349 6.825807 5.997164 7.006941 6.639317 46 H 4.600700 5.592618 4.468182 5.939867 3.822052 47 H 2.674358 8.951055 7.786843 9.075391 8.139047 48 H 2.673183 8.067995 6.701717 8.300893 6.074183 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963818 4.801232 0.000000 39 H 3.095571 4.632686 2.389881 0.000000 40 H 4.975478 6.200914 5.988355 4.955792 0.000000 41 H 4.460484 6.230143 4.724755 2.501791 4.297665 42 H 6.205207 6.991472 4.582161 5.346220 4.212508 43 H 6.842709 5.654937 6.600617 8.272138 9.365425 44 H 7.148527 8.296893 3.768046 4.598895 6.604831 45 H 7.950842 6.661201 7.482063 9.248861 11.196748 46 H 5.533324 4.945268 4.346014 5.923677 9.468867 47 H 9.689032 8.460616 8.859063 10.691131 13.301385 48 H 7.840439 7.199062 6.449750 8.003792 11.902866 41 42 43 44 45 41 H 0.000000 42 H 6.127861 0.000000 43 H 10.431205 7.513247 0.000000 44 H 5.502914 4.168881 9.341036 0.000000 45 H 11.600602 9.310661 2.267042 10.392935 0.000000 46 H 8.400481 8.022896 4.774083 7.655400 4.295411 47 H 13.147641 11.271454 4.702729 11.667770 2.461252 48 H 10.446527 10.256095 6.322305 9.330917 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617384 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6608967292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2296 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1537 403. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 3 cycles NFock= 3 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 0.000000694 -0.000003216 -0.000001994 2 9 0.000000468 -0.000002429 -0.000000156 3 9 -0.000000345 0.000001314 0.000000628 4 8 -0.000000347 0.000001422 0.000000635 5 7 -0.000000088 -0.000001237 0.000002769 6 7 0.000000176 -0.000000304 -0.000001526 7 7 -0.000000349 0.000000052 0.000003740 8 7 -0.000000149 -0.000001225 0.000005179 9 7 -0.000000437 0.000002853 -0.000001122 10 6 0.000000068 0.000000042 0.000000400 11 6 0.000000100 -0.000000322 -0.000001499 12 6 0.000000297 -0.000001389 0.000001397 13 6 -0.000000222 0.000000411 0.000000380 14 6 -0.000000016 0.000000947 -0.000002771 15 6 0.000000397 -0.000001041 -0.000001718 16 6 0.000000265 -0.000000823 0.000000273 17 6 -0.000000481 0.000001907 0.000000596 18 6 0.000000243 -0.000001108 -0.000001709 19 6 0.000000001 -0.000000604 0.000000122 20 6 -0.000000507 0.000002269 0.000000757 21 6 0.000000312 -0.000001883 0.000004153 22 6 0.000000727 -0.000002778 -0.000001876 23 6 -0.000000131 0.000000949 0.000000579 24 6 0.000000124 -0.000000332 -0.000001638 25 6 -0.000000195 0.000000114 0.000005541 26 6 0.000000452 -0.000001181 -0.000001989 27 6 -0.000000224 0.000001369 -0.000001122 28 6 0.000000215 -0.000000286 -0.000002150 29 6 -0.000000115 0.000002124 -0.000000712 30 6 0.000000021 0.000001367 -0.000001412 31 6 -0.000000790 0.000001867 -0.000001024 32 1 0.000000407 -0.000001455 -0.000001913 33 1 0.000000182 -0.000001427 0.000001638 34 1 0.000000421 -0.000002637 0.000001003 35 1 -0.000000243 0.000002022 -0.000002398 36 1 -0.000000105 0.000001465 -0.000002683 37 1 0.000000124 0.000000679 -0.000004031 38 1 -0.000000424 0.000001571 0.000001901 39 1 -0.000000610 0.000002899 0.000000848 40 1 0.000000347 -0.000001585 0.000000101 41 1 -0.000000770 0.000003483 0.000001016 42 1 0.000000359 -0.000003143 0.000003474 43 1 0.000000913 -0.000003680 -0.000002076 44 1 -0.000000606 0.000001006 0.000006223 45 1 0.000000614 -0.000002428 -0.000002424 46 1 -0.000000373 0.000001979 -0.000000729 47 1 0.000000304 -0.000001012 -0.000002192 48 1 -0.000000702 0.000003415 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 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 0.000000079 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= 4.09D-12 DEPred=-1.52D-11 R=-2.70D-01 Trust test=-2.70D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21189 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.51575724D-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= 2.32855285D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 -0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 -0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 -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 2.78744 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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 -0.00000 0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 -0.00000 0.00000 -0.00000 -0.00000 1.56114 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 2.26353 0.00000 0.00000 0.00000 0.00000 2.26353 A6 1.95013 -0.00000 0.00000 -0.00000 -0.00000 1.95013 A7 1.79325 -0.00000 0.00000 -0.00000 -0.00000 1.79325 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87174 -0.00000 0.00000 0.00000 0.00000 1.87174 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 0.00000 0.00000 0.00000 0.00000 1.92931 A12 1.92117 0.00000 0.00000 -0.00000 -0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 -0.00000 -0.00000 1.92839 A15 1.94104 -0.00000 0.00000 0.00000 0.00000 1.94104 A16 1.94881 0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 -0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 -0.00000 0.00000 -0.00000 -0.00000 1.88193 A21 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89919 0.00000 0.00000 0.00000 0.00000 1.89920 A23 1.87773 0.00000 0.00000 -0.00000 -0.00000 1.87773 A24 1.89413 -0.00000 0.00000 0.00000 0.00000 1.89414 A25 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A26 1.91135 -0.00000 0.00000 0.00000 0.00000 1.91135 A27 2.13222 -0.00000 0.00000 -0.00000 -0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 A30 1.91788 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 -0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A34 1.89916 0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 -0.00000 0.00000 0.00000 0.00000 1.89555 A36 1.98878 0.00000 0.00000 0.00000 0.00000 1.98878 A37 2.11382 -0.00000 0.00000 -0.00000 -0.00000 2.11381 A38 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 A39 2.07455 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 -0.00000 0.00000 -0.00000 -0.00000 2.15990 A42 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 A43 2.06345 -0.00000 0.00000 -0.00000 -0.00000 2.06345 A44 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A45 2.00345 0.00000 0.00000 0.00000 0.00000 2.00345 A46 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 A47 2.20331 -0.00000 0.00000 -0.00000 -0.00000 2.20331 A48 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A49 2.11465 -0.00000 0.00000 -0.00000 -0.00000 2.11465 A50 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A51 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 A52 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A53 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92504 -0.00000 0.00000 -0.00000 -0.00000 1.92503 A55 2.13964 0.00000 0.00000 0.00000 0.00000 2.13964 A56 2.21848 -0.00000 0.00000 -0.00000 -0.00000 2.21848 A57 1.92125 -0.00000 0.00000 -0.00000 -0.00000 1.92125 A58 2.10963 0.00000 0.00000 0.00000 0.00000 2.10964 A59 2.25226 -0.00000 0.00000 -0.00000 -0.00000 2.25226 A60 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06664 A61 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A62 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A63 2.11791 0.00000 0.00000 -0.00000 -0.00000 2.11791 A64 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A65 2.07988 -0.00000 0.00000 0.00000 0.00000 2.07988 A66 2.00088 0.00000 0.00000 0.00000 0.00000 2.00088 A67 2.12475 -0.00000 0.00000 -0.00000 -0.00000 2.12475 A68 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A69 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A70 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A71 2.07695 0.00000 0.00000 0.00000 0.00000 2.07696 A72 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A73 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A74 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A75 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A76 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A77 2.09384 0.00000 0.00000 -0.00000 -0.00000 2.09384 A78 2.08717 0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A83 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A84 3.14173 0.00000 0.00000 0.00000 0.00000 3.14173 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 -3.13837 -0.00000 0.00000 0.00001 0.00001 -3.13837 D3 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D4 3.12661 -0.00000 0.00000 -0.00001 -0.00001 3.12661 D5 -2.90018 0.00000 0.00000 0.00000 0.00000 -2.90018 D6 -0.82132 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 1.30076 -0.00000 0.00000 0.00000 0.00000 1.30076 D8 3.02895 0.00000 0.00000 0.00002 0.00002 3.02897 D9 0.01402 0.00000 0.00000 -0.00000 -0.00000 0.01402 D10 -1.01988 0.00000 0.00000 0.00001 0.00001 -1.01987 D11 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-0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 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 0.000312 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.759119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757905 -1.550584 2.613065 2 9 0 -3.555501 -0.924498 1.740378 3 9 0 -6.938749 -0.986745 -1.491309 4 8 0 -0.783484 0.306911 -1.221758 5 7 0 -2.203924 2.004659 0.784536 6 7 0 1.569239 -1.036907 0.238649 7 7 0 -1.994772 2.742621 -0.325250 8 7 0 -3.829874 3.466285 0.764794 9 7 0 8.696916 0.780234 -1.731220 10 6 0 -1.506683 -0.179458 -0.116638 11 6 0 -0.867550 -1.537806 0.291035 12 6 0 -1.387861 0.834084 1.047007 13 6 0 -2.976271 -0.397507 -0.489793 14 6 0 -0.783500 -2.491129 -0.903675 15 6 0 0.498762 -1.349457 0.899626 16 6 0 -3.934637 -0.764445 0.453138 17 6 0 -3.420290 -0.237476 -1.803045 18 6 0 2.669155 -0.932618 1.066609 19 6 0 -5.270058 -0.968560 0.152870 20 6 0 -4.752046 -0.433266 -2.158123 21 6 0 -3.306764 2.438575 1.412949 22 6 0 2.416277 -1.173667 2.389635 23 6 0 -5.651819 -0.795540 -1.168948 24 6 0 3.973946 -0.574161 0.479413 25 6 0 -2.993608 3.608029 -0.292573 26 6 0 5.158122 -0.666395 1.223091 27 6 0 4.034344 -0.132033 -0.848475 28 6 0 6.375389 -0.316907 0.660541 29 6 0 5.247163 0.218464 -1.422405 30 6 0 6.421044 0.127698 -0.666440 31 6 0 7.681710 0.489135 -1.256153 32 1 0 -1.519440 -1.969366 1.057731 33 1 0 -0.343550 1.144332 1.131937 34 1 0 -1.718975 0.407362 1.993635 35 1 0 -0.125218 -2.073284 -1.666061 36 1 0 -1.773575 -2.651034 -1.336577 37 1 0 -0.383529 -3.455352 -0.583053 38 1 0 -1.026593 1.241753 -1.341659 39 1 0 -2.695079 0.039473 -2.559114 40 1 0 -5.980301 -1.249125 0.920356 41 1 0 -5.093615 -0.310050 -3.178651 42 1 0 -3.674837 1.985521 2.323018 43 1 0 3.095581 -1.143325 3.228599 44 1 0 -3.115147 4.364805 -1.054158 45 1 0 5.135381 -1.024910 2.246368 46 1 0 3.117497 -0.064837 -1.422004 47 1 0 7.289585 -0.391481 1.238429 48 1 0 5.290835 0.562795 -2.449549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445114 0.000000 3 F 8.740840 4.679107 0.000000 4 O 4.531229 4.239657 6.295514 0.000000 5 N 4.975510 3.364573 6.045373 2.987509 0.000000 6 N 2.561245 5.341422 8.682232 3.077978 4.877077 7 N 5.885790 4.488925 6.301648 2.864197 1.349057 8 N 7.045055 4.506220 5.880866 4.817522 2.186425 9 N 9.345235 12.848340 15.737020 9.505871 11.254180 10 C 3.802581 2.863782 5.661164 1.407430 2.463458 11 C 2.834447 3.114774 6.351368 2.387172 3.818180 12 C 3.569802 2.876115 6.369523 2.406340 1.450895 13 C 4.990128 2.363660 4.129343 2.416669 2.826806 14 C 3.953228 4.138760 6.363614 2.816062 5.007970 15 C 1.744557 4.162271 7.820786 2.981271 4.309043 16 C 5.225252 1.351425 3.585384 3.725969 3.282245 17 C 6.219613 3.611942 3.610836 2.754450 3.633495 18 C 2.535012 6.261020 9.942721 4.323630 5.696847 19 C 6.536639 2.337056 2.342687 4.862692 4.317431 20 C 7.373750 4.107473 2.352158 4.144168 4.592999 21 C 5.820241 3.388118 5.775712 4.225235 1.341433 22 C 1.715280 6.012134 10.129817 5.047053 5.833040 23 C 7.480526 3.588225 1.340398 4.991880 4.852339 24 C 3.981054 7.642339 11.096886 5.128685 6.701454 25 C 7.009128 4.999242 6.173577 4.079879 2.086758 26 C 4.698481 8.732779 12.401810 6.498253 7.843888 27 C 4.972886 8.058282 11.025088 4.852163 6.793244 28 C 6.073749 10.007886 13.503534 7.428436 8.888737 29 C 6.290309 9.423187 12.245560 6.034633 7.973693 30 C 6.755955 10.316557 13.431548 7.228120 8.945300 31 C 8.189650 11.715479 14.696644 8.467225 10.207202 32 H 2.789399 2.388158 6.068942 3.304412 4.041786 33 H 3.266422 3.868707 7.410774 2.536670 2.078904 34 H 3.217481 2.282721 6.429184 3.350221 2.061178 35 H 4.400460 4.968941 6.901834 2.509193 5.191923 36 H 4.818615 3.952700 5.428889 3.121363 5.134180 37 H 3.891810 4.675998 7.063275 3.836995 5.915729 38 H 5.159595 4.537286 6.319983 0.973348 2.547319 39 H 6.418942 4.489454 4.494671 2.348242 3.909371 40 H 6.954104 2.580208 2.608370 5.832392 4.986640 41 H 8.326054 5.190394 2.590281 4.773605 5.423563 42 H 5.677796 2.970172 5.834088 4.872688 2.128586 43 H 2.451422 6.819060 11.090078 6.079145 6.630837 44 H 7.964978 5.998339 6.591670 4.683080 3.127525 45 H 4.424149 8.706178 12.639474 6.988176 8.073453 46 H 4.904783 7.434284 10.098653 3.923767 6.121205 47 H 6.774657 10.869772 14.500045 8.468454 9.801746 48 H 7.116451 9.900767 12.364547 6.202443 8.289130 6 7 8 9 10 6 N 0.000000 7 N 5.225418 0.000000 8 N 7.050248 2.253771 0.000000 9 N 7.614865 10.960835 13.052411 0.000000 10 C 3.212903 2.969898 4.411982 10.375033 0.000000 11 C 2.488290 4.469059 5.834444 10.046982 1.555570 12 C 3.591447 2.427744 3.601604 10.460601 1.547726 13 C 4.647701 3.294058 4.151086 11.797945 1.531822 14 C 2.992499 5.403137 6.896011 10.063048 2.546810 15 C 1.296341 4.946021 6.476622 8.869424 2.534462 16 C 5.514789 4.082705 4.243488 12.911762 2.561605 17 C 5.450047 3.618972 4.525418 12.160081 2.551318 18 C 1.380655 6.098923 7.853586 6.862624 4.405105 19 C 6.840177 4.972822 4.702812 14.201565 3.854648 20 C 6.787308 4.587836 4.959874 13.510345 3.842455 21 C 6.101915 2.198886 1.322852 12.518955 3.526192 22 C 2.315797 6.493478 7.948815 7.761804 4.760197 23 C 7.360929 5.157945 5.022151 14.445948 4.320771 24 C 2.460633 6.875617 8.792397 5.387739 5.527057 25 C 6.532780 1.321996 1.355529 12.113401 4.072709 26 C 3.739850 8.073576 9.903188 4.831538 6.815541 27 C 2.842073 6.699824 8.797526 4.832292 5.589349 28 C 4.878060 8.966163 10.884429 3.509093 7.921487 29 C 4.226367 7.747305 9.885584 3.508810 6.890414 30 C 5.071045 8.819308 10.875473 2.595988 7.952703 31 C 6.474993 9.978931 12.060854 1.158047 9.282891 32 H 3.328711 4.933700 5.913563 10.941321 2.140812 33 H 3.035545 2.721112 4.204844 9.490008 2.159685 34 H 3.997280 3.302533 3.914455 11.068170 2.200609 35 H 2.751942 5.337222 7.093684 9.272371 2.809935 36 H 4.032512 5.492106 6.787174 11.025449 2.769146 37 H 3.215178 6.409167 7.848760 10.085285 3.494352 38 H 3.798423 2.055009 4.152598 9.742248 1.936750 39 H 5.212532 3.575973 4.907052 11.446034 2.725051 40 H 7.583226 5.776677 5.184943 15.052238 4.715167 41 H 7.523290 5.202262 5.604330 13.909081 4.717951 42 H 6.401563 3.226320 2.155171 13.074779 3.916625 43 H 3.358696 7.324077 8.676448 7.724949 5.770657 44 H 7.265901 2.101911 2.150991 12.362540 4.910848 45 H 4.092486 8.464431 10.136157 5.635982 7.100394 46 H 2.469776 5.934642 8.094249 5.651520 4.806262 47 H 5.842815 9.923052 11.779178 3.488885 8.902555 48 H 4.861659 7.895844 10.097008 3.487788 7.224933 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521245 2.530141 0.000000 14 C 1.530758 3.902237 3.059868 0.000000 15 C 1.507536 2.889449 3.861676 2.489880 0.000000 16 C 3.167236 3.064971 1.393639 3.840839 4.494065 17 C 3.548592 3.660848 1.395491 3.583361 4.888752 18 C 3.670975 4.425042 5.880439 4.269872 2.216359 19 C 4.441307 4.372695 2.449607 4.854246 5.829409 20 C 4.723102 4.816303 2.436798 4.643037 6.144934 21 C 4.797923 2.527943 3.431183 6.002965 5.393951 22 C 3.914108 4.506127 6.162232 4.777046 2.434727 23 C 5.056850 5.074196 2.788950 5.161968 6.512715 24 C 4.940059 5.572637 7.019692 5.312343 3.585327 25 C 5.598244 3.473855 4.010426 6.515961 6.180182 26 C 6.159286 6.718060 8.317128 6.569297 4.720259 27 C 5.225251 5.824649 7.024803 5.364700 4.127750 28 C 7.354407 7.857619 9.422489 7.643540 5.971438 29 C 6.588633 7.106372 8.299039 6.631732 5.513395 30 C 7.537524 8.025826 9.413637 7.669419 6.301427 31 C 8.921442 9.363794 10.722219 8.981425 7.721564 32 H 1.095001 2.806557 2.643468 2.158924 2.117174 33 H 2.859293 1.092727 3.455213 4.189731 2.642431 34 H 2.721663 1.089878 2.897589 4.203661 3.033418 35 H 2.160560 4.172265 3.510034 1.090488 2.737887 36 H 2.170087 4.239846 2.691079 1.092347 3.443576 37 H 2.162241 4.697343 4.010164 1.092017 2.722419 38 H 3.227527 2.449986 2.685906 3.766342 3.750258 39 H 3.735106 3.917184 2.133567 3.577508 4.908424 40 H 5.159419 5.044433 3.426072 5.645919 6.479872 41 H 5.604081 5.735664 3.423559 5.339448 6.999099 42 H 4.942029 2.860817 3.752162 6.229909 5.528748 43 H 4.948869 5.363836 7.158915 5.825764 3.494292 44 H 6.457712 4.456950 4.797646 7.243138 7.037783 45 H 6.334159 6.888179 8.583653 6.863361 4.839141 46 H 4.580910 5.215584 6.173628 4.623130 3.728001 47 H 8.291590 8.765655 10.410311 8.612307 6.866425 48 H 7.060384 7.543505 8.550313 6.972354 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634358 6.767531 0.000000 19 C 1.383897 2.789575 7.991703 0.000000 20 C 2.756178 1.392117 8.106940 2.428078 0.000000 21 C 3.402177 4.185303 6.869971 4.129273 4.805088 22 C 6.652188 7.247105 1.368375 8.007805 8.521453 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910916 7.745818 1.475049 9.258174 9.116983 25 C 4.534331 4.153492 7.384561 5.130868 4.785859 26 C 9.125827 9.106625 2.508050 10.487307 10.473700 27 C 8.099309 7.516242 2.484395 9.395444 8.888565 28 C 10.321819 10.101034 3.778909 11.674708 11.479469 29 C 9.422804 8.687779 3.763815 10.700582 10.047399 30 C 10.454163 9.913480 4.266661 11.770935 11.286175 31 C 11.808161 11.139185 5.704586 13.109481 12.500506 32 H 2.765962 3.846649 4.315004 3.985915 4.811554 33 H 4.123119 4.471000 3.659833 5.449163 5.722600 34 H 2.942010 4.210115 4.680877 4.229866 5.209920 35 H 4.551454 3.774447 4.071502 5.567612 4.933490 36 H 3.381196 2.958805 5.335364 4.156268 3.803252 37 H 4.574389 4.589664 4.290041 5.532077 5.540558 38 H 3.962682 2.851452 4.917947 5.012593 4.165489 39 H 3.355063 1.083638 6.547201 3.873177 2.148346 40 H 2.153589 3.872209 8.656481 1.082680 3.413395 41 H 3.839218 2.167389 8.869635 3.400558 1.083203 42 H 3.335606 4.693709 7.095092 3.997608 5.204953 43 H 7.567741 8.282184 2.213693 8.914851 9.544957 44 H 5.408578 4.672786 8.125176 5.877528 5.188416 45 H 9.249257 9.498279 2.735438 10.614098 10.840240 46 H 7.330635 6.551156 2.673434 8.581842 7.912478 47 H 11.257839 11.134437 4.655182 12.619671 12.511562 48 H 9.761992 8.771664 4.633878 10.984083 10.096362 21 22 23 24 25 21 C 0.000000 22 C 6.837793 0.000000 23 C 4.756572 8.826135 0.000000 24 C 7.934532 2.536669 9.768390 0.000000 25 C 2.091530 7.702319 5.217809 8.162934 0.000000 26 C 9.018380 3.022559 11.072188 1.401369 9.328378 27 C 8.100243 3.766762 9.714150 1.400860 7.980552 28 C 10.094695 4.404358 12.174968 2.421965 10.202532 29 C 9.281045 4.948090 10.948984 2.422033 8.981981 30 C 10.212456 5.203009 12.118535 2.791751 10.044310 31 C 11.474797 6.616756 13.395558 4.229692 11.163261 32 H 4.769765 4.230482 4.838648 5.697223 5.924849 33 H 3.245716 3.817273 6.102040 4.692523 3.888681 34 H 2.642744 4.444860 5.188079 5.972069 4.134696 35 H 6.321346 4.870029 5.694125 4.863494 6.510871 36 H 5.984538 5.798459 4.302527 6.375360 6.461757 37 H 6.875151 4.677807 5.930661 5.330824 7.535797 38 H 3.770865 5.622292 5.056985 5.623099 3.250998 39 H 4.680506 7.217187 3.372257 7.354256 4.238032 40 H 4.581439 8.524494 2.163060 9.986843 5.829534 41 H 5.641859 9.388830 2.141541 9.781199 5.300077 42 H 1.081185 6.861966 4.882272 8.273737 3.152447 43 H 7.557553 1.079923 9.796753 2.941682 8.488359 44 H 3.135873 8.551668 5.751264 8.774990 1.080506 45 H 9.162976 2.726936 11.317273 2.161999 9.694886 46 H 7.454874 4.031105 8.803343 2.146696 7.218806 47 H 10.969151 5.068157 13.169611 3.406309 11.139305 48 H 9.610210 5.890338 11.100751 3.406711 9.086142 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790976 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455182 1.437941 32 H 6.805506 6.152555 8.075686 7.531573 8.391766 33 H 5.792705 4.971629 6.892138 6.215944 7.073007 34 H 7.002939 6.439660 8.235316 7.760934 8.568205 35 H 6.183868 4.662496 7.124313 5.845850 6.978332 36 H 7.651085 6.349452 8.708745 7.584995 8.678837 37 H 6.461450 5.534664 7.555087 6.775406 7.690736 38 H 6.962016 5.267220 7.824805 6.357174 7.560711 39 H 8.745061 6.945563 9.631541 8.025170 9.310945 40 H 11.157763 10.230825 12.393531 11.562798 12.578033 41 H 11.162456 9.422370 12.094523 10.502163 11.793651 42 H 9.287823 8.600807 10.443756 9.836298 10.691828 43 H 2.916093 4.304244 4.246766 5.302415 5.276887 44 H 9.947151 8.448614 10.720489 9.341091 10.442334 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800992 0.000000 33 H 8.398633 3.329166 0.000000 34 H 9.946893 2.562141 1.782539 0.000000 35 H 8.226916 3.061649 4.269604 4.699685 0.000000 36 H 9.963410 2.502392 4.747983 4.521845 1.777480 37 H 9.003339 2.488095 4.909163 4.831490 1.774752 38 H 8.741183 4.038719 2.568018 3.507105 3.450679 39 H 10.467934 4.301061 4.513785 4.670722 3.444629 40 H 13.943072 4.520718 6.127509 4.696251 6.453742 41 H 12.943864 5.785757 6.577197 6.217348 5.484696 42 H 12.000866 4.678442 3.636447 2.534655 6.707194 43 H 6.618950 5.166569 4.632169 5.206699 5.932628 44 H 11.473174 6.864989 4.778306 5.186492 7.124822 45 H 4.587350 6.825797 5.997187 7.006959 6.639284 46 H 4.600699 5.592629 4.468058 5.939783 3.822123 47 H 2.674357 8.951050 7.786835 9.075386 8.139031 48 H 2.673182 8.068005 6.701605 8.300812 6.074240 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963811 4.801230 0.000000 39 H 3.095577 4.632697 2.389878 0.000000 40 H 4.975504 6.200929 5.988355 4.955792 0.000000 41 H 4.460506 6.230165 4.724754 2.501793 4.297665 42 H 6.205246 6.991498 4.582166 5.346236 4.212548 43 H 6.842711 5.654942 6.600619 8.272144 9.365405 44 H 7.148536 8.296898 3.768045 4.598895 6.604848 45 H 7.950814 6.661159 7.482087 9.248874 11.196739 46 H 5.533380 4.945363 4.345931 5.923676 9.468849 47 H 9.689019 8.460602 8.859070 10.691145 13.301375 48 H 7.840490 7.199147 6.449674 8.003792 11.902849 41 42 43 44 45 41 H 0.000000 42 H 6.127882 0.000000 43 H 10.431209 7.513209 0.000000 44 H 5.502915 4.168880 9.341019 0.000000 45 H 11.600613 9.310667 2.267065 10.392965 0.000000 46 H 8.400494 8.022777 4.774068 7.655252 4.295411 47 H 13.147656 11.271425 4.702734 11.667761 2.461253 48 H 10.446542 10.255964 6.322289 9.330751 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894076 0.0617388 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6616358185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= -0.000000 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3684 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3684 242. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000000977 -0.000003009 -0.000001948 2 9 0.000000523 -0.000002377 -0.000000099 3 9 -0.000000255 0.000001220 0.000000627 4 8 -0.000000300 0.000001338 0.000000744 5 7 0.000000282 -0.000000957 0.000003743 6 7 0.000000019 -0.000000027 -0.000001767 7 7 -0.000000272 0.000000469 0.000004278 8 7 0.000000153 -0.000001263 0.000005590 9 7 -0.000000525 0.000002632 -0.000001092 10 6 -0.000000206 -0.000000100 0.000000038 11 6 0.000000273 -0.000000664 -0.000001730 12 6 0.000000027 -0.000001463 0.000001636 13 6 0.000000058 0.000000217 0.000000336 14 6 -0.000000091 0.000001162 -0.000002707 15 6 0.000000179 -0.000001138 -0.000001520 16 6 0.000000071 -0.000000954 -0.000000177 17 6 -0.000000256 0.000001931 0.000000906 18 6 0.000000443 -0.000001131 -0.000001531 19 6 0.000000320 -0.000000600 0.000000478 20 6 -0.000000466 0.000002261 0.000000717 21 6 -0.000000102 -0.000002185 0.000003508 22 6 0.000000557 -0.000002826 -0.000001949 23 6 -0.000000428 0.000001051 0.000000523 24 6 0.000000240 -0.000000270 -0.000001537 25 6 -0.000000645 0.000000141 0.000004735 26 6 0.000000304 -0.000001104 -0.000001929 27 6 -0.000000157 0.000001295 -0.000001071 28 6 0.000000208 -0.000000394 -0.000001676 29 6 -0.000000566 0.000002155 -0.000001164 30 6 -0.000000369 0.000001183 -0.000001263 31 6 -0.000000017 0.000002322 -0.000001339 32 1 0.000000438 -0.000001381 -0.000001964 33 1 0.000000207 -0.000001423 0.000001521 34 1 0.000000546 -0.000002503 0.000001072 35 1 -0.000000287 0.000001979 -0.000002393 36 1 -0.000000164 0.000001499 -0.000002719 37 1 0.000000100 0.000000631 -0.000004008 38 1 -0.000000431 0.000001497 0.000001830 39 1 -0.000000718 0.000002884 0.000000769 40 1 0.000000263 -0.000001604 0.000000002 41 1 -0.000000783 0.000003467 0.000000943 42 1 0.000000578 -0.000003112 0.000003376 43 1 0.000000846 -0.000003840 -0.000002064 44 1 -0.000000579 0.000001075 0.000006201 45 1 0.000000645 -0.000002357 -0.000002451 46 1 -0.000000363 0.000001934 -0.000000762 47 1 0.000000345 -0.000000987 -0.000002188 48 1 -0.000000622 0.000003326 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 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 0.000000529 RMS 0.000000092 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= 1.91D-11 DEPred=-5.76D-11 R=-3.32D-01 Trust test=-3.32D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21188 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.35600478D-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= 2.32855307D-03 Quartic linear search produced a step of -0.64804. Iteration 1 RMS(Cart)= 0.00003032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 -0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 0.00000 2.55382 R4 2.53298 -0.00000 -0.00000 0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 -0.00000 0.00000 -0.00000 2.65966 R6 1.83936 -0.00000 -0.00000 0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 -0.00000 0.00000 -0.00000 2.49821 R13 2.49983 -0.00000 -0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 0.00000 0.00000 2.18839 R16 2.93960 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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 2.04076 -0.00000 -0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 -0.00000 0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 -0.00000 0.00000 -0.00000 2.04760 R47 2.64605 0.00000 0.00000 -0.00000 0.00000 2.64605 R48 2.04865 0.00000 -0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 0.00000 0.00000 -0.00000 0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.688341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757910 -1.550581 2.613063 2 9 0 -3.555507 -0.924493 1.740375 3 9 0 -6.938739 -0.986753 -1.491329 4 8 0 -0.783483 0.306935 -1.221744 5 7 0 -2.203936 2.004663 0.784560 6 7 0 1.569242 -1.036895 0.238649 7 7 0 -1.994783 2.742639 -0.325216 8 7 0 -3.829915 3.466258 0.764806 9 7 0 8.696928 0.780194 -1.731236 10 6 0 -1.506683 -0.179444 -0.116630 11 6 0 -0.867547 -1.537793 0.291035 12 6 0 -1.387866 0.834091 1.047022 13 6 0 -2.976268 -0.397497 -0.489792 14 6 0 -0.783497 -2.491109 -0.903680 15 6 0 0.498764 -1.349445 0.899626 16 6 0 -3.934638 -0.764441 0.453132 17 6 0 -3.420281 -0.237466 -1.803046 18 6 0 2.669160 -0.932613 1.066607 19 6 0 -5.270056 -0.968561 0.152858 20 6 0 -4.752035 -0.433262 -2.158131 21 6 0 -3.306796 2.438551 1.412959 22 6 0 2.416283 -1.173670 2.389633 23 6 0 -5.651811 -0.795541 -1.168961 24 6 0 3.973952 -0.574162 0.479410 25 6 0 -2.993636 3.608027 -0.292548 26 6 0 5.158122 -0.666353 1.223101 27 6 0 4.034357 -0.132084 -0.848494 28 6 0 6.375391 -0.316875 0.660549 29 6 0 5.247177 0.218404 -1.422428 30 6 0 6.421052 0.127678 -0.666450 31 6 0 7.681719 0.489105 -1.256166 32 1 0 -1.519436 -1.969359 1.057728 33 1 0 -0.343557 1.144345 1.131950 34 1 0 -1.718975 0.407362 1.993649 35 1 0 -0.125217 -2.073258 -1.666066 36 1 0 -1.773572 -2.651014 -1.336582 37 1 0 -0.383523 -3.455332 -0.583065 38 1 0 -1.026595 1.241776 -1.341641 39 1 0 -2.695069 0.039487 -2.559112 40 1 0 -5.980302 -1.249130 0.920339 41 1 0 -5.093599 -0.310047 -3.178661 42 1 0 -3.674873 1.985482 2.323018 43 1 0 3.095588 -1.143341 3.228595 44 1 0 -3.115178 4.364808 -1.054128 45 1 0 5.135377 -1.024827 2.246393 46 1 0 3.117513 -0.064919 -1.422034 47 1 0 7.289582 -0.391417 1.238447 48 1 0 5.290853 0.562695 -2.449585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445125 0.000000 3 F 8.740844 4.679107 0.000000 4 O 4.531225 4.239656 6.295513 0.000000 5 N 4.975512 3.364563 6.045378 2.987512 0.000000 6 N 2.561245 5.341429 8.682228 3.077977 4.877086 7 N 5.885791 4.488917 6.301657 2.864204 1.349057 8 N 7.045060 4.506188 5.880837 4.817515 2.186425 9 N 9.345237 12.848354 15.737018 9.505879 11.254217 10 C 3.802582 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114779 6.351365 2.387171 3.818180 12 C 3.569804 2.876112 6.369528 2.406340 1.450895 13 C 4.990131 2.363660 4.129343 2.416668 2.826808 14 C 3.953229 4.138762 6.363601 2.816063 5.007971 15 C 1.744557 4.162278 7.820784 2.981269 4.309046 16 C 5.225258 1.351425 3.585384 3.725968 3.282242 17 C 6.219613 3.611942 3.610837 2.754450 3.633504 18 C 2.535012 6.261031 9.942721 4.323630 5.696860 19 C 6.536646 2.337056 2.342687 4.862691 4.317430 20 C 7.373751 4.107473 2.352159 4.144167 4.593008 21 C 5.820246 3.388086 5.775691 4.225229 1.341433 22 C 1.715279 6.012146 10.129819 5.047052 5.833052 23 C 7.480530 3.588225 1.340398 4.991880 4.852343 24 C 3.981054 7.642350 11.096885 5.128688 6.701474 25 C 7.009131 4.999221 6.173565 4.079877 2.086759 26 C 4.698481 8.732785 12.401808 6.498248 7.843887 27 C 4.972888 8.058299 11.025087 4.852178 6.793295 28 C 6.073749 10.007894 13.503531 7.428434 8.888744 29 C 6.290311 9.423204 12.245558 6.034647 7.973745 30 C 6.755956 10.316569 13.431545 7.228126 8.945331 31 C 8.189651 11.715493 14.696641 8.467232 10.207236 32 H 2.789400 2.388165 6.068941 3.304411 4.041783 33 H 3.266428 3.868707 7.410776 2.536665 2.078903 34 H 3.217479 2.282725 6.429196 3.350222 2.061179 35 H 4.400461 4.968942 6.901819 2.509194 5.191925 36 H 4.818615 3.952699 5.428874 3.121366 5.134179 37 H 3.891810 4.676002 7.063263 3.836995 5.915730 38 H 5.159594 4.537283 6.319983 0.973348 2.547325 39 H 6.418939 4.489454 4.494670 2.348243 3.909383 40 H 6.954113 2.580209 2.608369 5.832392 4.986637 41 H 8.326053 5.190393 2.590282 4.773604 5.423574 42 H 5.677802 2.970131 5.834059 4.872679 2.128586 43 H 2.451420 6.819073 11.090083 6.079146 6.630853 44 H 7.964981 5.998319 6.591659 4.683079 3.127525 45 H 4.424148 8.706181 12.639474 6.988166 8.073431 46 H 4.904786 7.434305 10.098653 3.923794 6.121279 47 H 6.774657 10.869777 14.500042 8.468448 9.801740 48 H 7.116454 9.900787 12.364545 6.202464 8.289200 6 7 8 9 10 6 N 0.000000 7 N 5.225427 0.000000 8 N 7.050257 2.253771 0.000000 9 N 7.614864 10.960874 13.052469 0.000000 10 C 3.212906 2.969902 4.411970 10.375044 0.000000 11 C 2.488290 4.469062 5.834433 10.046981 1.555569 12 C 3.591455 2.427744 3.601604 10.460626 1.547727 13 C 4.647701 3.294063 4.151064 11.797951 1.531821 14 C 2.992497 5.403142 6.895994 10.063037 2.546810 15 C 1.296341 4.946025 6.476622 8.869424 2.534462 16 C 5.514792 4.082705 4.243457 12.911771 2.561604 17 C 5.450042 3.618985 4.525400 12.160080 2.551318 18 C 1.380655 6.098935 7.853606 6.862625 4.405109 19 C 6.840178 4.972824 4.702777 14.201570 3.854647 20 C 6.787303 4.587849 4.959851 13.510341 3.842455 21 C 6.101924 2.198886 1.322852 12.519005 3.526180 22 C 2.315797 6.493487 7.948835 7.761807 4.760200 23 C 7.360926 5.157953 5.022121 14.445948 4.320771 24 C 2.460633 6.875637 8.792427 5.387740 5.527063 25 C 6.532789 1.321996 1.355529 12.113454 4.072704 26 C 3.739854 8.073572 9.903198 4.831537 6.815541 27 C 2.842069 6.699879 8.797589 4.832293 5.589364 28 C 4.878062 8.966167 10.884449 3.509093 7.921489 29 C 4.226364 7.747361 9.885653 3.508811 6.890429 30 C 5.071045 8.819339 10.875520 2.595988 7.952711 31 C 6.474992 9.978966 12.060907 1.158047 9.282901 32 H 3.328711 4.933701 5.913547 10.941319 2.140812 33 H 3.035555 2.721107 4.204850 9.490037 2.159684 34 H 3.997283 3.302533 3.914456 11.068189 2.200611 35 H 2.751942 5.337229 7.093671 9.272361 2.809934 36 H 4.032510 5.492111 6.787150 11.025439 2.769146 37 H 3.215175 6.409172 7.848744 10.085265 3.494352 38 H 3.798425 2.055017 4.152595 9.742266 1.936751 39 H 5.212525 3.575992 4.907043 11.446031 2.725052 40 H 7.583229 5.776677 5.184906 15.052245 4.715167 41 H 7.523282 5.202279 5.604312 13.909073 4.717950 42 H 6.401570 3.226319 2.155171 13.074829 3.916611 43 H 3.358696 7.324090 8.676477 7.724955 5.770662 44 H 7.265910 2.101911 2.150991 12.362595 4.910843 45 H 4.092493 8.464405 10.136143 5.635981 7.100389 46 H 2.469766 5.934725 8.094334 5.651521 4.806286 47 H 5.842818 9.923043 11.779185 3.488884 8.902553 48 H 4.861654 7.895922 10.097098 3.487789 7.224953 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521244 2.530144 0.000000 14 C 1.530758 3.902237 3.059863 0.000000 15 C 1.507536 2.889452 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840835 4.494068 17 C 3.548588 3.660852 1.395490 3.583350 4.888748 18 C 3.670975 4.425053 5.880441 4.269869 2.216360 19 C 4.441306 4.372697 2.449608 4.854239 5.829410 20 C 4.723097 4.816308 2.436797 4.643025 6.144930 21 C 4.797912 2.527942 3.431163 6.002950 5.393952 22 C 3.914108 4.506136 6.162235 4.777044 2.434727 23 C 5.056848 5.074200 2.788950 5.161958 6.512714 24 C 4.940059 5.572652 7.019695 5.312339 3.585327 25 C 5.598240 3.473855 4.010415 6.515954 6.180184 26 C 6.159290 6.718058 8.317127 6.569305 4.720261 27 C 5.225247 5.824687 7.024811 5.364677 4.127748 28 C 7.354409 7.857623 9.422489 7.643545 5.971440 29 C 6.588629 7.106409 8.299047 6.631710 5.513393 30 C 7.537523 8.025847 9.413642 7.669410 6.301427 31 C 8.921441 9.363818 10.722224 8.981415 7.721564 32 H 1.095001 2.806556 2.643469 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189733 2.642437 34 H 2.721663 1.089878 2.897596 4.203661 3.033418 35 H 2.160560 4.172267 3.510027 1.090488 2.737889 36 H 2.170087 4.239846 2.691073 1.092347 3.443576 37 H 2.162241 4.697344 4.010160 1.092017 2.722419 38 H 3.227527 2.449987 2.685905 3.766342 3.750257 39 H 3.735101 3.917190 2.133568 3.577496 4.908418 40 H 5.159420 5.044435 3.426072 5.645914 6.479876 41 H 5.604075 5.735670 3.423559 5.339433 6.999093 42 H 4.942014 2.860816 3.752138 6.229888 5.528747 43 H 4.948869 5.363848 7.158920 5.825760 3.494292 44 H 6.457708 4.456949 4.797636 7.243132 7.037785 45 H 6.334167 6.888162 8.583650 6.863383 4.839147 46 H 4.580902 5.215640 6.173642 4.623090 3.727996 47 H 8.291594 8.765651 10.410309 8.612318 6.866427 48 H 7.060378 7.543554 8.550325 6.972322 6.151228 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767528 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402149 4.185288 6.869990 4.129245 4.805071 22 C 6.652195 7.247104 1.368375 8.007811 8.521452 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910922 7.745815 1.475049 9.258179 9.116980 25 C 4.534314 4.153486 7.384577 5.130851 4.785852 26 C 9.125830 9.106620 2.508051 10.487309 10.473695 27 C 8.099320 7.516243 2.484396 9.395451 8.888563 28 C 10.321823 10.101030 3.778910 11.674711 11.479465 29 C 9.422815 8.687780 3.763815 10.700589 10.047396 30 C 10.454170 9.913477 4.266662 11.770940 11.286171 31 C 11.808168 11.139183 5.704587 13.109486 12.500502 32 H 2.765965 3.846647 4.315004 3.985917 4.811553 33 H 4.123121 4.471000 3.659848 5.449164 5.722601 34 H 2.942019 4.210124 4.680883 4.229876 5.209931 35 H 4.551449 3.774433 4.071501 5.567603 4.933473 36 H 3.381190 2.958793 5.335362 4.156258 3.803238 37 H 4.574387 4.589654 4.290036 5.532072 5.540546 38 H 3.962680 2.851453 4.917951 5.012592 4.165490 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413394 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335571 4.693690 7.095111 3.997572 5.204930 43 H 7.567750 8.282185 2.213694 8.914859 9.544959 44 H 5.408562 4.672782 8.125192 5.877511 5.188410 45 H 9.249257 9.498273 2.735439 10.614099 10.840236 46 H 7.330649 6.551160 2.673433 8.581851 7.912478 47 H 11.257841 11.134432 4.655182 12.619672 12.511557 48 H 9.762005 8.771667 4.633878 10.984091 10.096360 21 22 23 24 25 21 C 0.000000 22 C 6.837812 0.000000 23 C 4.756549 8.826139 0.000000 24 C 7.934560 2.536670 9.768390 0.000000 25 C 2.091530 7.702334 5.217797 8.162960 0.000000 26 C 9.018388 3.022556 11.072187 1.401370 9.328381 27 C 8.100300 3.766766 9.714151 1.400860 7.980614 28 C 10.094713 4.404357 12.174967 2.421965 10.202545 29 C 9.281106 4.948094 10.948985 2.422034 8.982047 30 C 10.212498 5.203011 12.118535 2.791751 10.044352 31 C 11.474844 6.616758 13.395558 4.229693 11.163308 32 H 4.769750 4.230482 4.838648 5.697222 5.924841 33 H 3.245723 3.817287 6.102042 4.692543 3.888682 34 H 2.642746 4.444865 5.188090 5.972079 4.134697 35 H 6.321334 4.870028 5.694112 4.863491 6.510866 36 H 5.984516 5.798457 4.302513 6.375356 6.461746 37 H 6.875136 4.677801 5.930651 5.330815 7.535791 38 H 3.770863 5.622295 5.056985 5.623107 3.250998 39 H 4.680498 7.217184 3.372257 7.354252 4.238034 40 H 4.581409 8.524504 2.163060 9.986850 5.829515 41 H 5.641846 9.388827 2.141541 9.781192 5.300075 42 H 1.081185 6.861987 4.882243 8.273765 3.152447 43 H 7.557580 1.079923 9.796758 2.941685 8.488381 44 H 3.135873 8.551683 5.751252 8.775016 1.080506 45 H 9.162963 2.726930 11.317273 2.161999 9.694866 46 H 7.454951 4.031110 8.803346 2.146696 7.218893 47 H 10.969157 5.068155 13.169609 3.406309 11.139304 48 H 9.610289 5.890343 11.100753 3.406711 9.086232 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399184 0.000000 31 C 3.721612 3.722274 2.455584 2.455182 1.437942 32 H 6.805510 6.152551 8.075689 7.531569 8.391765 33 H 5.792704 4.971676 6.892143 6.215989 7.073033 34 H 7.002933 6.439690 8.235316 7.760964 8.568220 35 H 6.183878 4.662472 7.124319 5.845827 6.978324 36 H 7.651094 6.349431 8.708750 7.584974 8.678829 37 H 6.461461 5.534627 7.555091 6.775371 7.690719 38 H 6.962011 5.267250 7.824804 6.357203 7.560725 39 H 8.745054 6.945562 9.631534 8.025169 9.310941 40 H 11.157768 10.230834 12.393536 11.562807 12.578040 41 H 11.162449 9.422364 12.094516 10.502155 11.793643 42 H 9.287834 8.600861 10.443776 9.836356 10.691869 43 H 2.916088 4.304252 4.246765 5.302424 5.276891 44 H 9.947153 8.448678 10.720502 9.341161 10.442377 45 H 1.084503 3.404051 2.133948 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394315 47 H 2.149174 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398661 3.329167 0.000000 34 H 9.946911 2.562140 1.782539 0.000000 35 H 8.226906 3.061649 4.269607 4.699687 0.000000 36 H 9.963400 2.502391 4.747984 4.521845 1.777480 37 H 9.003321 2.488095 4.909166 4.831490 1.774752 38 H 8.741199 4.038719 2.568013 3.507107 3.450679 39 H 10.467930 4.301058 4.513786 4.670730 3.444613 40 H 13.943080 4.520722 6.127512 4.696261 6.453735 41 H 12.943856 5.785754 6.577198 6.217359 5.484676 42 H 12.000913 4.678422 3.636457 2.534657 6.707177 43 H 6.618955 5.166568 4.632186 5.206706 5.932626 44 H 11.473224 6.864983 4.778305 5.186493 7.124817 45 H 4.587349 6.825805 5.997167 7.006939 6.639308 46 H 4.600699 5.592621 4.468127 5.939828 3.822078 47 H 2.674357 8.951054 7.786830 9.075378 8.139044 48 H 2.673182 8.067998 6.701663 8.300852 6.074206 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801230 0.000000 39 H 3.095567 4.632685 2.389882 0.000000 40 H 4.975495 6.200926 5.988354 4.955792 0.000000 41 H 4.460490 6.230149 4.724756 2.501792 4.297665 42 H 6.205217 6.991478 4.582162 5.346224 4.212509 43 H 6.842707 5.654933 6.600625 8.272143 9.365416 44 H 7.148528 8.296893 3.768046 4.598898 6.604829 45 H 7.950835 6.661190 7.482071 9.248867 11.196743 46 H 5.533344 4.945303 4.345981 5.923678 9.468860 47 H 9.689031 8.460616 8.859063 10.691136 13.301380 48 H 7.840460 7.199097 6.449717 8.003793 11.902859 41 42 43 44 45 41 H 0.000000 42 H 6.127864 0.000000 43 H 10.431208 7.513239 0.000000 44 H 5.502914 4.168881 9.341041 0.000000 45 H 11.600607 9.310658 2.267048 10.392943 0.000000 46 H 8.400488 8.022847 4.774079 7.655343 4.295411 47 H 13.147648 11.271434 4.702730 11.667759 2.461252 48 H 10.446535 10.256038 6.322300 9.330847 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6614490536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-100102.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. 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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 46. 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 3.33D-15 for 46. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3360 2949. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000756 -0.000003220 -0.000001993 2 9 0.000000530 -0.000002445 -0.000000128 3 9 -0.000000283 0.000001282 0.000000621 4 8 -0.000000326 0.000001473 0.000000644 5 7 -0.000000092 -0.000001261 0.000003012 6 7 0.000000137 -0.000000237 -0.000001505 7 7 -0.000000261 0.000000205 0.000003965 8 7 -0.000000048 -0.000001225 0.000005365 9 7 -0.000000554 0.000002715 -0.000001079 10 6 -0.000000024 0.000000045 0.000000224 11 6 0.000000194 -0.000000373 -0.000001545 12 6 0.000000278 -0.000001363 0.000001478 13 6 -0.000000074 0.000000323 0.000000422 14 6 -0.000000013 0.000001003 -0.000002731 15 6 0.000000349 -0.000001144 -0.000001678 16 6 0.000000171 -0.000000856 0.000000144 17 6 -0.000000473 0.000001936 0.000000613 18 6 0.000000436 -0.000001202 -0.000001702 19 6 0.000000077 -0.000000617 0.000000204 20 6 -0.000000497 0.000002259 0.000000756 21 6 0.000000242 -0.000001923 0.000003960 22 6 0.000000624 -0.000002604 -0.000001975 23 6 -0.000000232 0.000000967 0.000000566 24 6 0.000000175 -0.000000301 -0.000001564 25 6 -0.000000368 0.000000082 0.000005229 26 6 0.000000287 -0.000001185 -0.000002056 27 6 -0.000000220 0.000001396 -0.000000990 28 6 0.000000124 -0.000000424 -0.000001670 29 6 -0.000000564 0.000002103 -0.000001030 30 6 -0.000000285 0.000001245 -0.000001299 31 6 -0.000000014 0.000002200 -0.000001368 32 1 0.000000375 -0.000001418 -0.000001902 33 1 0.000000198 -0.000001458 0.000001622 34 1 0.000000428 -0.000002599 0.000001027 35 1 -0.000000263 0.000002002 -0.000002389 36 1 -0.000000147 0.000001480 -0.000002700 37 1 0.000000107 0.000000658 -0.000004023 38 1 -0.000000443 0.000001521 0.000001892 39 1 -0.000000643 0.000002931 0.000000830 40 1 0.000000330 -0.000001606 0.000000068 41 1 -0.000000769 0.000003487 0.000001001 42 1 0.000000420 -0.000003147 0.000003436 43 1 0.000000886 -0.000003705 -0.000002052 44 1 -0.000000594 0.000001042 0.000006223 45 1 0.000000652 -0.000002389 -0.000002431 46 1 -0.000000325 0.000001955 -0.000000752 47 1 0.000000373 -0.000000996 -0.000002183 48 1 -0.000000634 0.000003389 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000039 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -3.64D-12 DEPred=-3.69D-11 R= 9.86D-02 Trust test= 9.86D-02 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21189 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.73157303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32855289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 -0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 0.00000 0.00000 1.83936 R7 2.54935 -0.00000 0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 0.00000 0.00000 2.74179 R9 2.53494 -0.00000 0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 0.00000 0.00000 2.49983 R14 2.56158 0.00000 0.00000 -0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 0.00000 0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 -0.00000 0.00000 -0.00000 -0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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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0.02108 -0.00000 0.00000 0.00000 0.00000 0.02108 D103 0.00804 -0.00000 0.00000 0.00000 0.00000 0.00804 D104 -3.12059 0.00000 0.00000 0.00000 0.00000 -3.12058 D105 3.13518 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 -0.00000 -0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D109 -0.00443 0.00000 0.00000 -0.00000 -0.00000 -0.00443 D110 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 -0.00000 -0.00000 3.12437 D112 -0.01067 -0.00000 0.00000 -0.00000 -0.00000 -0.01067 D113 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D116 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D119 3.13410 -0.00000 0.00000 -0.00000 -0.00000 3.13410 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.255726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757909 -1.550558 2.613068 2 9 0 -3.555507 -0.924502 1.740371 3 9 0 -6.938735 -0.986772 -1.491337 4 8 0 -0.783483 0.306938 -1.221743 5 7 0 -2.203945 2.004664 0.784556 6 7 0 1.569244 -1.036893 0.238650 7 7 0 -1.994797 2.742634 -0.325225 8 7 0 -3.829913 3.466270 0.764814 9 7 0 8.696935 0.780171 -1.731241 10 6 0 -1.506685 -0.179442 -0.116630 11 6 0 -0.867546 -1.537789 0.291038 12 6 0 -1.387873 0.834094 1.047021 13 6 0 -2.976268 -0.397499 -0.489794 14 6 0 -0.783495 -2.491109 -0.903674 15 6 0 0.498765 -1.349438 0.899628 16 6 0 -3.934638 -0.764450 0.453129 17 6 0 -3.420281 -0.237468 -1.803049 18 6 0 2.669161 -0.932603 1.066609 19 6 0 -5.270054 -0.968576 0.152852 20 6 0 -4.752033 -0.433269 -2.158135 21 6 0 -3.306794 2.438563 1.412966 22 6 0 2.416282 -1.173645 2.389636 23 6 0 -5.651809 -0.795555 -1.168967 24 6 0 3.973953 -0.574158 0.479410 25 6 0 -2.993645 3.608029 -0.292550 26 6 0 5.158127 -0.666382 1.223092 27 6 0 4.034356 -0.132054 -0.848485 28 6 0 6.375397 -0.316910 0.660539 29 6 0 5.247177 0.218427 -1.422420 30 6 0 6.421056 0.127669 -0.666452 31 6 0 7.681725 0.489089 -1.256169 32 1 0 -1.519435 -1.969353 1.057733 33 1 0 -0.343564 1.144350 1.131952 34 1 0 -1.718984 0.407364 1.993647 35 1 0 -0.125216 -2.073259 -1.666062 36 1 0 -1.773569 -2.651018 -1.336574 37 1 0 -0.383519 -3.455330 -0.583055 38 1 0 -1.026601 1.241777 -1.341643 39 1 0 -2.695069 0.039490 -2.559113 40 1 0 -5.980300 -1.249150 0.920333 41 1 0 -5.093597 -0.310054 -3.178665 42 1 0 -3.674865 1.985500 2.323031 43 1 0 3.095586 -1.143304 3.228600 44 1 0 -3.115190 4.364807 -1.054132 45 1 0 5.135383 -1.024878 2.246376 46 1 0 3.117509 -0.064865 -1.422018 47 1 0 7.289591 -0.391478 1.238429 48 1 0 5.290852 0.562739 -2.449570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445121 0.000000 3 F 8.740843 4.679107 0.000000 4 O 4.531221 4.239656 6.295514 0.000000 5 N 4.975504 3.364568 6.045380 2.987512 0.000000 6 N 2.561245 5.341429 8.682228 3.077979 4.877093 7 N 5.885784 4.488918 6.301651 2.864200 1.349057 8 N 7.045049 4.506206 5.880865 4.817523 2.186425 9 N 9.345236 12.848359 15.737021 9.505886 11.254235 10 C 3.802578 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114774 6.351363 2.387172 3.818180 12 C 3.569796 2.876114 6.369528 2.406340 1.450895 13 C 4.990128 2.363660 4.129343 2.416669 2.826808 14 C 3.953231 4.138754 6.363597 2.816067 5.007971 15 C 1.744557 4.162276 7.820784 2.981268 4.309047 16 C 5.225256 1.351425 3.585384 3.725969 3.282245 17 C 6.219611 3.611942 3.610836 2.754450 3.633501 18 C 2.535012 6.261031 9.942720 4.323629 5.696863 19 C 6.536644 2.337056 2.342687 4.862692 4.317434 20 C 7.373750 4.107473 2.352158 4.144168 4.593007 21 C 5.820235 3.388105 5.775716 4.225235 1.341433 22 C 1.715280 6.012144 10.129818 5.047047 5.833046 23 C 7.480528 3.588225 1.340398 4.991880 4.852345 24 C 3.981054 7.642351 11.096885 5.128689 6.701482 25 C 7.009122 4.999229 6.173574 4.079880 2.086759 26 C 4.698480 8.732790 12.401808 6.498254 7.843909 27 C 4.972887 8.058298 11.025086 4.852176 6.793290 28 C 6.073749 10.007900 13.503533 7.428441 8.888768 29 C 6.290310 9.423204 12.245559 6.034647 7.973745 30 C 6.755955 10.316573 13.431547 7.228131 8.945344 31 C 8.189651 11.715498 14.696644 8.467238 10.207253 32 H 2.789400 2.388158 6.068941 3.304412 4.041781 33 H 3.266416 3.868708 7.410777 2.536666 2.078904 34 H 3.217474 2.282725 6.429194 3.350221 2.061178 35 H 4.400464 4.968935 6.901813 2.509198 5.191927 36 H 4.818617 3.952689 5.428868 3.121371 5.134179 37 H 3.891815 4.675993 7.063258 3.836998 5.915730 38 H 5.159588 4.537284 6.319982 0.973348 2.547324 39 H 6.418938 4.489454 4.494670 2.348243 3.909378 40 H 6.954111 2.580209 2.608369 5.832392 4.986642 41 H 8.326052 5.190393 2.590281 4.773605 5.423572 42 H 5.677791 2.970160 5.834094 4.872687 2.128586 43 H 2.451421 6.819071 11.090081 6.079139 6.630843 44 H 7.964973 5.998326 6.591665 4.683081 3.127525 45 H 4.424147 8.706187 12.639473 6.988173 8.073462 46 H 4.904785 7.434300 10.098652 3.923785 6.121258 47 H 6.774656 10.869785 14.500044 8.468457 9.801772 48 H 7.116453 9.900786 12.364546 6.202462 8.289192 6 7 8 9 10 6 N 0.000000 7 N 5.225434 0.000000 8 N 7.050264 2.253771 0.000000 9 N 7.614865 10.960898 13.052484 0.000000 10 C 3.212909 2.969898 4.411978 10.375051 0.000000 11 C 2.488290 4.469059 5.834440 10.046982 1.555570 12 C 3.591461 2.427744 3.601604 10.460640 1.547726 13 C 4.647702 3.294056 4.151080 11.797956 1.531821 14 C 2.992495 5.403140 6.896004 10.063035 2.546810 15 C 1.296341 4.946025 6.476625 8.869424 2.534463 16 C 5.514793 4.082701 4.243478 12.911775 2.561604 17 C 5.450043 3.618975 4.525416 12.160085 2.551318 18 C 1.380655 6.098940 7.853606 6.862625 4.405109 19 C 6.840178 4.972820 4.702803 14.201574 3.854647 20 C 6.787304 4.587840 4.959873 13.510345 3.842455 21 C 6.101930 2.198886 1.322852 12.519018 3.526189 22 C 2.315797 6.493483 7.948824 7.761806 4.760197 23 C 7.360926 5.157947 5.022148 14.445951 4.320771 24 C 2.460633 6.875647 8.792431 5.387740 5.527066 25 C 6.532796 1.321996 1.355529 12.113475 4.072706 26 C 3.739851 8.073599 9.903217 4.831538 6.815547 27 C 2.842072 6.699874 8.797579 4.832293 5.589364 28 C 4.878060 8.966197 10.884469 3.509093 7.921496 29 C 4.226367 7.747364 9.885648 3.508811 6.890430 30 C 5.071045 8.819357 10.875530 2.595989 7.952716 31 C 6.474993 9.978988 12.060921 1.158047 9.282907 32 H 3.328710 4.933697 5.913553 10.941319 2.140811 33 H 3.035563 2.721111 4.204846 9.490054 2.159684 34 H 3.997291 3.302533 3.914455 11.068204 2.200610 35 H 2.751941 5.337228 7.093682 9.272360 2.809935 36 H 4.032509 5.492108 6.787164 11.025437 2.769147 37 H 3.215171 6.409170 7.848754 10.085258 3.494352 38 H 3.798431 2.055013 4.152600 9.742280 1.936750 39 H 5.212527 3.575979 4.907054 11.446036 2.725052 40 H 7.583228 5.776675 5.184933 15.052249 4.715167 41 H 7.523283 5.202268 5.604333 13.909076 4.717951 42 H 6.401576 3.226319 2.155170 13.074837 3.916622 43 H 3.358696 7.324082 8.676459 7.724952 5.770657 44 H 7.265918 2.101911 2.150991 12.362620 4.910845 45 H 4.092488 8.464440 10.136172 5.635982 7.100396 46 H 2.469774 5.934702 8.094308 5.651522 4.806280 47 H 5.842816 9.923081 11.779215 3.488885 8.902562 48 H 4.861658 7.895915 10.097084 3.487790 7.224953 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530143 0.000000 14 C 1.530758 3.902237 3.059862 0.000000 15 C 1.507536 2.889453 3.861676 2.489880 0.000000 16 C 3.167235 3.064973 1.393639 3.840829 4.494067 17 C 3.548589 3.660851 1.395491 3.583352 4.888749 18 C 3.670975 4.425056 5.880442 4.269869 2.216359 19 C 4.441304 4.372698 2.449608 4.854233 5.829409 20 C 4.723098 4.816307 2.436797 4.643024 6.144931 21 C 4.797919 2.527943 3.431179 6.002959 5.393954 22 C 3.914108 4.506132 6.162233 4.777046 2.434727 23 C 5.056846 5.074201 2.788950 5.161954 6.512713 24 C 4.940059 5.572659 7.019697 5.312338 3.585327 25 C 5.598242 3.473855 4.010419 6.515959 6.180186 26 C 6.159287 6.718076 8.317131 6.569295 4.720259 27 C 5.225251 5.824684 7.024811 5.364687 4.127750 28 C 7.354407 7.857642 9.422494 7.643535 5.971438 29 C 6.588632 7.106410 8.299049 6.631718 5.513395 30 C 7.537524 8.025858 9.413645 7.669408 6.301427 31 C 8.921442 9.363831 10.722229 8.981413 7.721564 32 H 1.095001 2.806553 2.643469 2.158924 2.117173 33 H 2.859294 1.092727 3.455213 4.189734 2.642436 34 H 2.721662 1.089878 2.897594 4.203660 3.033421 35 H 2.160560 4.172268 3.510025 1.090488 2.737889 36 H 2.170087 4.239846 2.691072 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449988 2.685903 3.766345 3.750258 39 H 3.735105 3.917188 2.133568 3.577502 4.908420 40 H 5.159416 5.044436 3.426072 5.645905 6.479874 41 H 5.604077 5.735668 3.423559 5.339435 6.999094 42 H 4.942024 2.860816 3.752161 6.229901 5.528750 43 H 4.948869 5.363841 7.158917 5.825764 3.494292 44 H 6.457710 4.456950 4.797639 7.243136 7.037787 45 H 6.334160 6.888185 8.583655 6.863364 4.839142 46 H 4.580909 5.215625 6.173638 4.623112 3.728000 47 H 8.291591 8.765674 10.410316 8.612304 6.866425 48 H 7.060384 7.543550 8.550325 6.972336 6.151231 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634364 6.767529 0.000000 19 C 1.383897 2.789575 7.991707 0.000000 20 C 2.756178 1.392117 8.106937 2.428078 0.000000 21 C 3.402170 4.185304 6.869989 4.129270 4.805091 22 C 6.652193 7.247103 1.368375 8.007810 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910923 7.745817 1.475049 9.258179 9.116981 25 C 4.534322 4.153489 7.384580 5.130860 4.785857 26 C 9.125833 9.106623 2.508050 10.487312 10.473697 27 C 8.099320 7.516243 2.484396 9.395451 8.888563 28 C 10.321827 10.101033 3.778909 11.674714 11.479467 29 C 9.422815 8.687781 3.763815 10.700589 10.047397 30 C 10.454173 9.913481 4.266661 11.770942 11.286173 31 C 11.808173 11.139188 5.704587 13.109490 12.500506 32 H 2.765962 3.846650 4.315004 3.985915 4.811555 33 H 4.123121 4.471000 3.659852 5.449165 5.722601 34 H 2.942018 4.210121 4.680889 4.229875 5.209928 35 H 4.551444 3.774433 4.071502 5.567597 4.933471 36 H 3.381182 2.958797 5.335362 4.156250 3.803238 37 H 4.574381 4.589656 4.290035 5.532065 5.540546 38 H 3.962680 2.851450 4.917953 5.012591 4.165488 39 H 3.355063 1.083638 6.547196 3.873177 2.148345 40 H 2.153589 3.872209 8.656487 1.082680 3.413395 41 H 3.839217 2.167389 8.869629 3.400558 1.083203 42 H 3.335602 4.693712 7.095109 3.997608 5.204958 43 H 7.567748 8.282182 2.213693 8.914858 9.544956 44 H 5.408567 4.672782 8.125195 5.877518 5.188412 45 H 9.249261 9.498276 2.735438 10.614101 10.840237 46 H 7.330646 6.551159 2.673434 8.581849 7.912477 47 H 11.257847 11.134436 4.655182 12.619676 12.511560 48 H 9.762005 8.771668 4.633878 10.984092 10.096361 21 22 23 24 25 21 C 0.000000 22 C 6.837801 0.000000 23 C 4.756573 8.826137 0.000000 24 C 7.934563 2.536669 9.768391 0.000000 25 C 2.091530 7.702327 5.217805 8.162967 0.000000 26 C 9.018405 3.022558 11.072188 1.401369 9.328406 27 C 8.100291 3.766763 9.714151 1.400860 7.980607 28 C 10.094731 4.404358 12.174969 2.421965 10.202572 29 C 9.281101 4.948091 10.948986 2.422034 8.982046 30 C 10.212506 5.203010 12.118537 2.791751 10.044367 31 C 11.474855 6.616757 13.395561 4.229693 11.163328 32 H 4.769756 4.230482 4.838648 5.697222 5.924842 33 H 3.245718 3.817279 6.102043 4.692551 3.888682 34 H 2.642745 4.444864 5.188088 5.972087 4.134696 35 H 6.321343 4.870031 5.694107 4.863491 6.510872 36 H 5.984528 5.798459 4.302508 6.375356 6.461752 37 H 6.875145 4.677806 5.930647 5.330811 7.535794 38 H 3.770868 5.622291 5.056984 5.623113 3.251001 39 H 4.680509 7.217182 3.372257 7.354253 4.238033 40 H 4.581435 8.524502 2.163060 9.986850 5.829526 41 H 5.641865 9.388826 2.141541 9.781193 5.300079 42 H 1.081185 6.861975 4.882277 8.273766 3.152447 43 H 7.557563 1.079923 9.796756 2.941683 8.488368 44 H 3.135873 8.551676 5.751257 8.775025 1.080506 45 H 9.162988 2.726934 11.317273 2.161999 9.694899 46 H 7.454928 4.031107 8.803345 2.146696 7.218868 47 H 10.969183 5.068156 13.169612 3.406309 11.139340 48 H 9.610276 5.890340 11.100753 3.406711 9.086221 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722275 2.455585 2.455183 1.437942 32 H 6.805506 6.152554 8.075685 7.531572 8.391764 33 H 5.792725 4.971672 6.892165 6.215990 7.073046 34 H 7.002952 6.439690 8.235335 7.760967 8.568232 35 H 6.183869 4.662483 7.124311 5.845836 6.978323 36 H 7.651084 6.349441 8.708741 7.584982 8.678828 37 H 6.461443 5.534639 7.555074 6.775379 7.690714 38 H 6.962026 5.267248 7.824820 6.357205 7.560735 39 H 8.745057 6.945562 9.631538 8.025170 9.310944 40 H 11.157770 10.230833 12.393538 11.562807 12.578042 41 H 11.162450 9.422364 12.094517 10.502157 11.793645 42 H 9.287846 8.600851 10.443789 9.836350 10.691874 43 H 2.916092 4.304246 4.246766 5.302418 5.276889 44 H 9.947180 8.448671 10.720532 9.341160 10.442395 45 H 1.084503 3.404051 2.133948 3.875354 3.386132 46 H 3.394488 1.083541 3.874842 2.148427 3.394315 47 H 2.149174 3.875445 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800991 0.000000 33 H 8.398676 3.329163 0.000000 34 H 9.946925 2.562136 1.782539 0.000000 35 H 8.226906 3.061649 4.269610 4.699687 0.000000 36 H 9.963399 2.502391 4.747984 4.521842 1.777480 37 H 9.003315 2.488096 4.909166 4.831488 1.774752 38 H 8.741212 4.038719 2.568016 3.507107 3.450682 39 H 10.467935 4.301063 4.513785 4.670728 3.444618 40 H 13.943083 4.520718 6.127513 4.696260 6.453727 41 H 12.943859 5.785757 6.577198 6.217357 5.484676 42 H 12.000919 4.678432 3.636450 2.534655 6.707189 43 H 6.618953 5.166569 4.632175 5.206703 5.932630 44 H 11.473247 6.864983 4.778307 5.186492 7.124822 45 H 4.587350 6.825797 5.997196 7.006963 6.639291 46 H 4.600700 5.592628 4.468109 5.939818 3.822103 47 H 2.674358 8.951049 7.786859 9.075402 8.139031 48 H 2.673183 8.068003 6.701658 8.300850 6.074222 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963816 4.801232 0.000000 39 H 3.095576 4.632692 2.389877 0.000000 40 H 4.975484 6.200917 5.988354 4.955792 0.000000 41 H 4.460492 6.230152 4.724753 2.501792 4.297665 42 H 6.205234 6.991490 4.582167 5.346240 4.212547 43 H 6.842711 5.654940 6.600618 8.272140 9.365415 44 H 7.148532 8.296896 3.768047 4.598895 6.604837 45 H 7.950817 6.661160 7.482089 9.248869 11.196745 46 H 5.533365 4.945332 4.345967 5.923676 9.468857 47 H 9.689017 8.460592 8.859083 10.691141 13.301383 48 H 7.840474 7.199114 6.449714 8.003794 11.902859 41 42 43 44 45 41 H 0.000000 42 H 6.127890 0.000000 43 H 10.431206 7.513219 0.000000 44 H 5.502914 4.168880 9.341028 0.000000 45 H 11.600607 9.310678 2.267060 10.392979 0.000000 46 H 8.400488 8.022826 4.774071 7.655317 4.295411 47 H 13.147650 11.271454 4.702734 11.667800 2.461253 48 H 10.446536 10.256025 6.322293 9.330836 4.959497 46 47 48 46 H 0.000000 47 H 4.958924 0.000000 48 H 2.484586 4.301957 0.000000 Symmetry turned off 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 0.0617386 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6608711612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3684. 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 3.00D-15 for 404. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3360 2949. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000847 -0.000003018 -0.000001953 2 9 0.000000463 -0.000002387 -0.000000174 3 9 -0.000000323 0.000001273 0.000000629 4 8 -0.000000333 0.000001291 0.000000685 5 7 0.000000185 -0.000001122 0.000003244 6 7 0.000000100 -0.000000115 -0.000001696 7 7 -0.000000313 0.000000385 0.000004097 8 7 -0.000000047 -0.000001257 0.000005235 9 7 -0.000000444 0.000002779 -0.000001130 10 6 -0.000000074 -0.000000032 0.000000237 11 6 0.000000171 -0.000000531 -0.000001586 12 6 0.000000170 -0.000001390 0.000001544 13 6 -0.000000112 0.000000310 0.000000327 14 6 -0.000000060 0.000001079 -0.000002740 15 6 0.000000270 -0.000001098 -0.000001630 16 6 0.000000175 -0.000000867 0.000000083 17 6 -0.000000319 0.000001902 0.000000810 18 6 0.000000237 -0.000001023 -0.000001596 19 6 0.000000224 -0.000000596 0.000000360 20 6 -0.000000497 0.000002268 0.000000733 21 6 0.000000056 -0.000002096 0.000003825 22 6 0.000000696 -0.000002995 -0.000001883 23 6 -0.000000296 0.000000999 0.000000507 24 6 0.000000128 -0.000000285 -0.000001620 25 6 -0.000000403 0.000000142 0.000005164 26 6 0.000000478 -0.000001117 -0.000001918 27 6 -0.000000168 0.000001294 -0.000001152 28 6 0.000000273 -0.000000191 -0.000002120 29 6 -0.000000108 0.000002079 -0.000000858 30 6 -0.000000125 0.000001282 -0.000001349 31 6 -0.000000710 0.000001984 -0.000001026 32 1 0.000000440 -0.000001430 -0.000001964 33 1 0.000000210 -0.000001427 0.000001605 34 1 0.000000476 -0.000002567 0.000001012 35 1 -0.000000251 0.000002008 -0.000002419 36 1 -0.000000122 0.000001487 -0.000002699 37 1 0.000000114 0.000000660 -0.000004021 38 1 -0.000000409 0.000001559 0.000001858 39 1 -0.000000663 0.000002873 0.000000805 40 1 0.000000285 -0.000001587 0.000000052 41 1 -0.000000781 0.000003477 0.000000976 42 1 0.000000438 -0.000003165 0.000003451 43 1 0.000000876 -0.000003789 -0.000002082 44 1 -0.000000582 0.000001026 0.000006224 45 1 0.000000609 -0.000002347 -0.000002406 46 1 -0.000000388 0.000001900 -0.000000765 47 1 0.000000276 -0.000000935 -0.000002186 48 1 -0.000000672 0.000003311 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000073 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= -3.37D-11 DEPred=-1.26D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21189 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.23045790D-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= 2.32855296D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 -0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 0.00000 0.00000 0.00000 0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 -0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 -0.00000 0.00000 -0.00000 -0.00000 2.93960 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 2.89271 R20 2.84883 -0.00000 0.00000 -0.00000 -0.00000 2.84883 R21 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 R22 2.06496 0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63360 -0.00000 0.00000 0.00000 0.00000 2.63360 R25 2.63709 -0.00000 0.00000 -0.00000 -0.00000 2.63709 R26 2.06072 0.00000 0.00000 0.00000 0.00000 2.06072 R27 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 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 2.63072 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 2.78744 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 2.04076 -0.00000 0.00000 -0.00000 -0.00000 2.04076 R40 2.64820 0.00000 0.00000 0.00000 0.00000 2.64820 R41 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R42 2.04186 -0.00000 0.00000 -0.00000 -0.00000 2.04186 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R45 2.62064 0.00000 0.00000 0.00000 0.00000 2.62064 R46 2.04760 0.00000 0.00000 -0.00000 -0.00000 2.04760 R47 2.64605 -0.00000 0.00000 -0.00000 -0.00000 2.64605 R48 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R49 2.64408 -0.00000 0.00000 -0.00000 -0.00000 2.64408 R50 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 R51 2.71732 -0.00000 0.00000 -0.00000 -0.00000 2.71732 A1 1.56114 0.00000 0.00000 0.00000 0.00000 1.56114 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A5 2.26353 -0.00000 0.00000 -0.00000 -0.00000 2.26353 A6 1.95013 -0.00000 0.00000 0.00000 0.00000 1.95013 A7 1.79325 0.00000 0.00000 0.00000 0.00000 1.79325 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87174 -0.00000 0.00000 -0.00000 -0.00000 1.87174 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92931 -0.00000 0.00000 -0.00000 -0.00000 1.92931 A12 1.92117 -0.00000 0.00000 0.00000 0.00000 1.92117 A13 1.91104 0.00000 0.00000 0.00000 0.00000 1.91104 A14 1.92839 -0.00000 0.00000 0.00000 0.00000 1.92839 A15 1.94104 0.00000 0.00000 -0.00000 -0.00000 1.94104 A16 1.94881 -0.00000 0.00000 -0.00000 -0.00000 1.94881 A17 1.85776 0.00000 0.00000 0.00000 0.00000 1.85776 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.91103 -0.00000 0.00000 0.00000 0.00000 1.91103 A20 1.88193 0.00000 0.00000 0.00000 0.00000 1.88193 A21 1.92746 0.00000 0.00000 -0.00000 -0.00000 1.92746 A22 1.89920 -0.00000 0.00000 -0.00000 -0.00000 1.89919 A23 1.87773 -0.00000 0.00000 0.00000 0.00000 1.87773 A24 1.89413 0.00000 0.00000 -0.00000 -0.00000 1.89413 A25 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A26 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A27 2.13222 0.00000 0.00000 0.00000 0.00000 2.13222 A28 2.11551 -0.00000 0.00000 -0.00000 -0.00000 2.11551 A29 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 A30 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A31 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A32 1.91863 0.00000 0.00000 -0.00000 -0.00000 1.91863 A33 1.90304 -0.00000 0.00000 -0.00000 -0.00000 1.90304 A34 1.89916 -0.00000 0.00000 0.00000 0.00000 1.89916 A35 1.89555 0.00000 0.00000 -0.00000 -0.00000 1.89555 A36 1.98878 0.00000 0.00000 -0.00000 -0.00000 1.98878 A37 2.11382 0.00000 0.00000 0.00000 0.00000 2.11382 A38 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A39 2.07455 0.00000 0.00000 -0.00000 -0.00000 2.07455 A40 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A41 2.15990 0.00000 0.00000 0.00000 0.00000 2.15990 A42 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 A43 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 A44 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A45 2.00345 0.00000 0.00000 -0.00000 -0.00000 2.00345 A46 2.07640 -0.00000 0.00000 -0.00000 -0.00000 2.07640 A47 2.20331 0.00000 0.00000 0.00000 0.00000 2.20331 A48 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A49 2.11465 0.00000 0.00000 0.00000 0.00000 2.11465 A50 2.12639 -0.00000 0.00000 -0.00000 -0.00000 2.12639 A51 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 A52 2.12465 0.00000 0.00000 -0.00000 -0.00000 2.12465 A53 2.09167 -0.00000 0.00000 -0.00000 -0.00000 2.09167 A54 1.92503 0.00000 0.00000 0.00000 0.00000 1.92504 A55 2.13964 -0.00000 0.00000 -0.00000 -0.00000 2.13964 A56 2.21848 0.00000 0.00000 0.00000 0.00000 2.21848 A57 1.92125 -0.00000 0.00000 0.00000 0.00000 1.92125 A58 2.10963 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09384 A78 2.08717 0.00000 0.00000 0.00000 0.00000 2.08717 A79 2.10316 -0.00000 0.00000 -0.00000 -0.00000 2.10316 A80 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A81 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A82 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A83 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A84 3.14173 0.00000 0.00000 -0.00000 -0.00000 3.14173 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 -3.13837 0.00000 0.00000 -0.00000 -0.00000 -3.13837 D3 -0.00613 0.00000 0.00000 0.00001 0.00001 -0.00612 D4 3.12661 0.00000 0.00000 0.00001 0.00001 3.12662 D5 -2.90018 0.00000 0.00000 0.00000 0.00000 -2.90018 D6 -0.82132 0.00000 0.00000 0.00000 0.00000 -0.82131 D7 1.30076 -0.00000 0.00000 0.00001 0.00001 1.30076 D8 3.02896 -0.00000 0.00000 -0.00002 -0.00002 3.02894 D9 0.01402 -0.00000 0.00000 0.00000 0.00000 0.01402 D10 -1.01987 -0.00000 0.00000 -0.00002 -0.00002 -1.01989 D11 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0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000287 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-6.217068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757912 -1.550591 2.613061 2 9 0 -3.555511 -0.924497 1.740372 3 9 0 -6.938736 -0.986738 -1.491339 4 8 0 -0.783480 0.306941 -1.221736 5 7 0 -2.203935 2.004661 0.784576 6 7 0 1.569242 -1.036896 0.238649 7 7 0 -1.994770 2.742648 -0.325191 8 7 0 -3.829923 3.466245 0.764812 9 7 0 8.696924 0.780194 -1.731246 10 6 0 -1.506682 -0.179443 -0.116626 11 6 0 -0.867548 -1.537794 0.291033 12 6 0 -1.387866 0.834086 1.047033 13 6 0 -2.976266 -0.397493 -0.489792 14 6 0 -0.783498 -2.491104 -0.903687 15 6 0 0.498764 -1.349450 0.899624 16 6 0 -3.934639 -0.764440 0.453129 17 6 0 -3.420277 -0.237456 -1.803046 18 6 0 2.669160 -0.932617 1.066606 19 6 0 -5.270057 -0.968556 0.152851 20 6 0 -4.752030 -0.433248 -2.158134 21 6 0 -3.306807 2.438534 1.412961 22 6 0 2.416284 -1.173681 2.389630 23 6 0 -5.651809 -0.795530 -1.168968 24 6 0 3.973951 -0.574163 0.479408 25 6 0 -2.993631 3.608029 -0.292530 26 6 0 5.158117 -0.666304 1.223114 27 6 0 4.034361 -0.132136 -0.848512 28 6 0 6.375384 -0.316825 0.660559 29 6 0 5.247180 0.218351 -1.422449 30 6 0 6.421050 0.127676 -0.666457 31 6 0 7.681716 0.489105 -1.256174 32 1 0 -1.519437 -1.969363 1.057724 33 1 0 -0.343557 1.144339 1.131964 34 1 0 -1.718977 0.407352 1.993657 35 1 0 -0.125216 -2.073251 -1.666070 36 1 0 -1.773572 -2.651006 -1.336591 37 1 0 -0.383526 -3.455330 -0.583075 38 1 0 -1.026590 1.241783 -1.341629 39 1 0 -2.695063 0.039499 -2.559109 40 1 0 -5.980305 -1.249127 0.920330 41 1 0 -5.093592 -0.310029 -3.178665 42 1 0 -3.674894 1.985454 2.323012 43 1 0 3.095590 -1.143361 3.228593 44 1 0 -3.115166 4.364817 -1.054103 45 1 0 5.135369 -1.024734 2.246421 46 1 0 3.117522 -0.065011 -1.422063 47 1 0 7.289571 -0.391326 1.238470 48 1 0 5.290860 0.562602 -2.449619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445131 0.000000 3 F 8.740848 4.679107 0.000000 4 O 4.531223 4.239655 6.295512 0.000000 5 N 4.975511 3.364561 6.045379 2.987513 0.000000 6 N 2.561245 5.341432 8.682227 3.077973 4.877085 7 N 5.885787 4.488922 6.301669 2.864208 1.349058 8 N 7.045062 4.506177 5.880816 4.817509 2.186425 9 N 9.345238 12.848356 15.737009 9.505873 11.254216 10 C 3.802581 2.863781 5.661164 1.407430 2.463460 11 C 2.834448 3.114781 6.351366 2.387171 3.818181 12 C 3.569803 2.876111 6.369528 2.406341 1.450895 13 C 4.990132 2.363659 4.129343 2.416668 2.826810 14 C 3.953229 4.138763 6.363601 2.816063 5.007971 15 C 1.744557 4.162281 7.820785 2.981266 4.309046 16 C 5.225263 1.351425 3.585383 3.725968 3.282243 17 C 6.219613 3.611941 3.610837 2.754449 3.633506 18 C 2.535012 6.261035 9.942721 4.323625 5.696858 19 C 6.536650 2.337056 2.342687 4.862690 4.317430 20 C 7.373752 4.107473 2.352159 4.144166 4.593009 21 C 5.820249 3.388072 5.775670 4.225222 1.341433 22 C 1.715279 6.012151 10.129822 5.047048 5.833051 23 C 7.480533 3.588225 1.340397 4.991879 4.852344 24 C 3.981055 7.642353 11.096883 5.128683 6.701473 25 C 7.009129 4.999219 6.173563 4.079874 2.086759 26 C 4.698481 8.732784 12.401806 6.498236 7.843862 27 C 4.972889 8.058307 11.025083 4.852183 6.793321 28 C 6.073750 10.007893 13.503527 7.428421 8.888722 29 C 6.290312 9.423211 12.245552 6.034649 7.973768 30 C 6.755957 10.316572 13.431539 7.228120 8.945330 31 C 8.189653 11.715495 14.696634 8.467225 10.207236 32 H 2.789401 2.388168 6.068944 3.304411 4.041783 33 H 3.266424 3.868706 7.410776 2.536666 2.078903 34 H 3.217481 2.282725 6.429197 3.350222 2.061178 35 H 4.400460 4.968943 6.901818 2.509195 5.191927 36 H 4.818617 3.952699 5.428873 3.121365 5.134179 37 H 3.891812 4.676003 7.063262 3.836995 5.915730 38 H 5.159590 4.537283 6.319984 0.973348 2.547326 39 H 6.418938 4.489454 4.494670 2.348242 3.909386 40 H 6.954120 2.580210 2.608368 5.832392 4.986636 41 H 8.326054 5.190393 2.590282 4.773603 5.423576 42 H 5.677809 2.970108 5.834027 4.872671 2.128585 43 H 2.451419 6.819079 11.090085 6.079143 6.630854 44 H 7.964978 5.998319 6.591662 4.683078 3.127526 45 H 4.424148 8.706177 12.639475 6.988150 8.073389 46 H 4.904787 7.434317 10.098649 3.923811 6.121331 47 H 6.774657 10.869774 14.500038 8.468432 9.801705 48 H 7.116456 9.900796 12.364538 6.202472 8.289240 6 7 8 9 10 6 N 0.000000 7 N 5.225423 0.000000 8 N 7.050255 2.253771 0.000000 9 N 7.614864 10.960864 13.052473 0.000000 10 C 3.212904 2.969907 4.411963 10.375041 0.000000 11 C 2.488290 4.469066 5.834427 10.046979 1.555569 12 C 3.591455 2.427744 3.601603 10.460627 1.547727 13 C 4.647699 3.294073 4.151052 11.797946 1.531821 14 C 2.992496 5.403148 6.895985 10.063033 2.546810 15 C 1.296341 4.946024 6.476621 8.869423 2.534462 16 C 5.514793 4.082713 4.243443 12.911768 2.561604 17 C 5.450038 3.618999 4.525385 12.160070 2.551318 18 C 1.380655 6.098928 7.853607 6.862625 4.405107 19 C 6.840178 4.972833 4.702759 14.201566 3.854647 20 C 6.787300 4.587863 4.959833 13.510331 3.842455 21 C 6.101924 2.198886 1.322851 12.519013 3.526173 22 C 2.315797 6.493481 7.948840 7.761809 4.760199 23 C 7.360925 5.157965 5.022101 14.445940 4.320771 24 C 2.460633 6.875628 8.792429 5.387740 5.527061 25 C 6.532785 1.321996 1.355529 12.113448 4.072702 26 C 3.739858 8.073537 9.903174 4.831537 6.815533 27 C 2.842063 6.699901 8.797620 4.832292 5.589370 28 C 4.878064 8.966134 10.884428 3.509092 7.921481 29 C 4.226360 7.747380 9.885683 3.508811 6.890433 30 C 5.071044 8.819329 10.875524 2.595988 7.952709 31 C 6.474991 9.978956 12.060911 1.158047 9.282898 32 H 3.328711 4.933705 5.913542 10.941318 2.140811 33 H 3.035555 2.721103 4.204854 9.490040 2.159684 34 H 3.997285 3.302533 3.914457 11.068193 2.200611 35 H 2.751940 5.337235 7.093663 9.272354 2.809935 36 H 4.032509 5.492118 6.787137 11.025432 2.769145 37 H 3.215176 6.409177 7.848736 10.085263 3.494351 38 H 3.798420 2.055022 4.152589 9.742257 1.936751 39 H 5.212520 3.576006 4.907031 11.446018 2.725052 40 H 7.583231 5.776685 5.184888 15.052244 4.715167 41 H 7.523278 5.202293 5.604294 13.909059 4.717950 42 H 6.401572 3.226319 2.155171 13.074843 3.916600 43 H 3.358696 7.324084 8.676486 7.724960 5.770662 44 H 7.265905 2.101911 2.150991 12.362584 4.910843 45 H 4.092501 8.464351 10.136100 5.635980 7.100377 46 H 2.469756 5.934779 8.094392 5.651521 4.806301 47 H 5.842822 9.922995 11.779149 3.488884 8.902542 48 H 4.861648 7.895961 10.097148 3.487789 7.224962 11 12 13 14 15 11 C 0.000000 12 C 2.543243 0.000000 13 C 2.521243 2.530145 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889452 3.861675 2.489880 0.000000 16 C 3.167239 3.064973 1.393639 3.840835 4.494069 17 C 3.548587 3.660853 1.395490 3.583347 4.888746 18 C 3.670975 4.425052 5.880440 4.269869 2.216360 19 C 4.441308 4.372697 2.449608 4.854239 5.829412 20 C 4.723097 4.816309 2.436798 4.643023 6.144929 21 C 4.797906 2.527942 3.431148 6.002940 5.393952 22 C 3.914108 4.506136 6.162235 4.777043 2.434727 23 C 5.056848 5.074201 2.788950 5.161957 6.512715 24 C 4.940059 5.572652 7.019693 5.312338 3.585328 25 C 5.598238 3.473855 4.010414 6.515952 6.180182 26 C 6.159294 6.718041 8.317121 6.569320 4.720265 27 C 5.225242 5.824709 7.024813 5.364657 4.127745 28 C 7.354412 7.857609 9.422483 7.643555 5.971442 29 C 6.588623 7.106428 8.299047 6.631692 5.513390 30 C 7.537522 8.025848 9.413638 7.669407 6.301427 31 C 8.921439 9.363819 10.722219 8.981410 7.721563 32 H 1.095001 2.806555 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189734 2.642436 34 H 2.721664 1.089878 2.897597 4.203662 3.033420 35 H 2.160560 4.172268 3.510026 1.090488 2.737887 36 H 2.170087 4.239846 2.691071 1.092347 3.443576 37 H 2.162241 4.697345 4.010159 1.092017 2.722420 38 H 3.227526 2.449988 2.685906 3.766342 3.750254 39 H 3.735100 3.917192 2.133568 3.577493 4.908416 40 H 5.159422 5.044435 3.426073 5.645915 6.479880 41 H 5.604075 5.735671 3.423559 5.339431 6.999092 42 H 4.942005 2.860815 3.752117 6.229874 5.528747 43 H 4.948868 5.363850 7.158921 5.825759 3.494291 44 H 6.457708 4.456949 4.797639 7.243131 7.037782 45 H 6.334176 6.888131 8.583643 6.863411 4.839153 46 H 4.580891 5.215682 6.173648 4.623050 3.727990 47 H 8.291599 8.765626 10.410300 8.612337 6.866431 48 H 7.060370 7.543585 8.550327 6.972292 6.151224 16 17 18 19 20 16 C 0.000000 17 C 2.373311 0.000000 18 C 6.634365 6.767525 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756177 1.392117 8.106935 2.428078 0.000000 21 C 3.402131 4.185273 6.869994 4.129224 4.805052 22 C 6.652198 7.247103 1.368375 8.007815 8.521452 23 C 2.362380 2.386051 8.617141 1.386679 1.385388 24 C 7.910923 7.745810 1.475049 9.258179 9.116975 25 C 4.534313 4.153486 7.384573 5.130849 4.785851 26 C 9.125827 9.106613 2.508051 10.487308 10.473689 27 C 8.099324 7.516239 2.484396 9.395452 8.888558 28 C 10.321819 10.101021 3.778911 11.674708 11.479457 29 C 9.422817 8.687774 3.763815 10.700588 10.047389 30 C 10.454169 9.913469 4.266662 11.770938 11.286162 31 C 11.808167 11.139174 5.704587 13.109483 12.500492 32 H 2.765967 3.846647 4.315005 3.985920 4.811554 33 H 4.123121 4.471001 3.659847 5.449164 5.722602 34 H 2.942020 4.210125 4.680886 4.229876 5.209932 35 H 4.551450 3.774431 4.071499 5.567604 4.933472 36 H 3.381189 2.958790 5.335362 4.156258 3.803235 37 H 4.574387 4.589651 4.290038 5.532072 5.540543 38 H 3.962681 2.851455 4.917944 5.012593 4.165491 39 H 3.355063 1.083638 6.547191 3.873177 2.148345 40 H 2.153590 3.872209 8.656491 1.082680 3.413394 41 H 3.839217 2.167389 8.869626 3.400558 1.083203 42 H 3.335543 4.693667 7.095119 3.997539 5.204903 43 H 7.567754 8.282184 2.213694 8.914863 9.544959 44 H 5.408564 4.672786 8.125185 5.877513 5.188414 45 H 9.249254 9.498266 2.735440 10.614098 10.840232 46 H 7.330656 6.551160 2.673433 8.581854 7.912474 47 H 11.257836 11.134421 4.655183 12.619668 12.511548 48 H 9.762009 8.771662 4.633879 10.984092 10.096352 21 22 23 24 25 21 C 0.000000 22 C 6.837819 0.000000 23 C 4.756529 8.826140 0.000000 24 C 7.934565 2.536671 9.768388 0.000000 25 C 2.091530 7.702332 5.217795 8.162954 0.000000 26 C 9.018370 3.022555 11.072184 1.401370 9.328349 27 C 8.100331 3.766770 9.714149 1.400860 7.980641 28 C 10.094699 4.404357 12.174962 2.421965 10.202514 29 C 9.281135 4.948098 10.948980 2.422034 8.982071 30 C 10.212505 5.203013 12.118530 2.791752 10.044346 31 C 11.474851 6.616760 13.395551 4.229693 11.163303 32 H 4.769743 4.230483 4.838651 5.697223 5.924840 33 H 3.245729 3.817285 6.102043 4.692543 3.888682 34 H 2.642747 4.444868 5.188091 5.972082 4.134697 35 H 6.321326 4.870026 5.694112 4.863488 6.510865 36 H 5.984502 5.798457 4.302512 6.375355 6.461743 37 H 6.875127 4.677803 5.930650 5.330816 7.535788 38 H 3.770858 5.622290 5.056986 5.623099 3.250997 39 H 4.680486 7.217181 3.372257 7.354245 4.238034 40 H 4.581389 8.524509 2.163060 9.986852 5.829513 41 H 5.641828 9.388825 2.141541 9.781186 5.300074 42 H 1.081185 6.861999 4.882212 8.273775 3.152448 43 H 7.557591 1.079923 9.796761 2.941687 8.488382 44 H 3.135873 8.551678 5.751255 8.775008 1.080506 45 H 9.162927 2.726924 11.317271 2.161999 9.694813 46 H 7.455006 4.031116 8.803345 2.146695 7.218951 47 H 10.969129 5.068153 13.169604 3.406309 11.139257 48 H 9.610335 5.890348 11.100748 3.406712 9.086278 26 27 28 29 30 26 C 0.000000 27 C 2.416567 0.000000 28 C 1.385764 2.791378 0.000000 29 C 2.790976 1.386785 2.428617 0.000000 30 C 2.407464 2.407681 1.400228 1.399184 0.000000 31 C 3.721612 3.722274 2.455584 2.455182 1.437941 32 H 6.805516 6.152546 8.075693 7.531564 8.391764 33 H 5.792680 4.971704 6.892125 6.216013 7.073035 34 H 7.002921 6.439711 8.235306 7.760982 8.568224 35 H 6.183890 4.662447 7.124327 5.845805 6.978317 36 H 7.651107 6.349410 8.708759 7.584955 8.678824 37 H 6.461486 5.534601 7.555111 6.775347 7.690718 38 H 6.961989 5.267261 7.824783 6.357211 7.560716 39 H 8.745044 6.945556 9.631523 8.025161 9.310930 40 H 11.157769 10.230837 12.393536 11.562808 12.578040 41 H 11.162442 9.422356 12.094506 10.502145 11.793632 42 H 9.287824 8.600894 10.443769 9.836388 10.691882 43 H 2.916084 4.304260 4.246765 5.302433 5.276897 44 H 9.947115 8.448703 10.720465 9.341182 10.442368 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149173 3.875444 1.084098 3.409333 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398663 3.329166 0.000000 34 H 9.946915 2.562140 1.782539 0.000000 35 H 8.226899 3.061650 4.269608 4.699688 0.000000 36 H 9.963394 2.502392 4.747983 4.521845 1.777479 37 H 9.003319 2.488095 4.909166 4.831490 1.774752 38 H 8.741191 4.038719 2.568013 3.507108 3.450680 39 H 10.467919 4.301058 4.513787 4.670732 3.444611 40 H 13.943079 4.520726 6.127512 4.696261 6.453736 41 H 12.943843 5.785755 6.577199 6.217360 5.484674 42 H 12.000926 4.678411 3.636465 2.534658 6.707166 43 H 6.618960 5.166568 4.632186 5.206711 5.932623 44 H 11.473214 6.864983 4.778304 5.186493 7.124817 45 H 4.587348 6.825817 5.997126 7.006913 6.639332 46 H 4.600699 5.592610 4.468182 5.939865 3.822031 47 H 2.674357 8.951061 7.786800 9.075359 8.139060 48 H 2.673182 8.067989 6.701702 8.300881 6.074171 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963813 4.801230 0.000000 39 H 3.095563 4.632682 2.389885 0.000000 40 H 4.975496 6.200927 5.988354 4.955792 0.000000 41 H 4.460487 6.230146 4.724757 2.501791 4.297665 42 H 6.205197 6.991465 4.582156 5.346206 4.212476 43 H 6.842706 5.654933 6.600621 8.272141 9.365422 44 H 7.148527 8.296892 3.768044 4.598903 6.604830 45 H 7.950862 6.661235 7.482041 9.248858 11.196745 46 H 5.533306 4.945250 4.346014 5.923676 9.468865 47 H 9.689048 8.460648 8.859034 10.691124 13.301378 48 H 7.840428 7.199057 6.449737 8.003786 11.902861 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.431207 7.513256 0.000000 44 H 5.502919 4.168881 9.341038 0.000000 45 H 11.600603 9.310630 2.267032 10.392884 0.000000 46 H 8.400480 8.022899 4.774089 7.655401 4.295411 47 H 13.147639 11.271416 4.702726 11.667705 2.461251 48 H 10.446523 10.256084 6.322311 9.330893 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617386 0.0598212 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6618016575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2308 2046. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2278 86. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 A.U. after 4 cycles NFock= 4 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 0.000000613 -0.000003467 -0.000002084 2 9 0.000000550 -0.000002458 -0.000000069 3 9 -0.000000299 0.000001290 0.000000619 4 8 -0.000000351 0.000001626 0.000000644 5 7 -0.000000323 -0.000001214 0.000002759 6 7 0.000000200 -0.000000334 -0.000001321 7 7 -0.000000158 -0.000000052 0.000003632 8 7 -0.000000278 -0.000001461 0.000005241 9 7 -0.000000543 0.000002718 -0.000001080 10 6 0.000000130 0.000000069 0.000000390 11 6 0.000000209 -0.000000244 -0.000001498 12 6 0.000000307 -0.000001406 0.000001335 13 6 -0.000000124 0.000000465 0.000000405 14 6 -0.000000001 0.000000903 -0.000002763 15 6 0.000000418 -0.000000992 -0.000001657 16 6 0.000000200 -0.000000881 0.000000315 17 6 -0.000000614 0.000001961 0.000000427 18 6 0.000000455 -0.000001296 -0.000001857 19 6 -0.000000146 -0.000000613 -0.000000029 20 6 -0.000000556 0.000002230 0.000000786 21 6 0.000000479 -0.000001726 0.000004170 22 6 0.000000672 -0.000002398 -0.000001977 23 6 -0.000000055 0.000000960 0.000000622 24 6 0.000000193 -0.000000362 -0.000001562 25 6 -0.000000140 0.000000169 0.000005645 26 6 0.000000226 -0.000001074 -0.000002093 27 6 -0.000000246 0.000001322 -0.000000996 28 6 0.000000030 -0.000000513 -0.000001612 29 6 -0.000000634 0.000002107 -0.000000949 30 6 -0.000000153 0.000001301 -0.000001370 31 6 -0.000000041 0.000002192 -0.000001383 32 1 0.000000361 -0.000001461 -0.000001858 33 1 0.000000129 -0.000001406 0.000001592 34 1 0.000000421 -0.000002668 0.000001041 35 1 -0.000000269 0.000002011 -0.000002367 36 1 -0.000000148 0.000001464 -0.000002688 37 1 0.000000111 0.000000671 -0.000004039 38 1 -0.000000439 0.000001536 0.000001936 39 1 -0.000000606 0.000002936 0.000000865 40 1 0.000000396 -0.000001607 0.000000112 41 1 -0.000000748 0.000003481 0.000001035 42 1 0.000000350 -0.000003122 0.000003407 43 1 0.000000938 -0.000003654 -0.000002040 44 1 -0.000000624 0.000001027 0.000006206 45 1 0.000000650 -0.000002414 -0.000002420 46 1 -0.000000296 0.000001988 -0.000000738 47 1 0.000000402 -0.000001018 -0.000002163 48 1 -0.000000648 0.000003415 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 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 0.000000388 RMS 0.000000083 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= 2.55D-11 DEPred=-6.22D-11 R=-4.10D-01 Trust test=-4.10D-01 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21189 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.04640588D-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: 0.57487 0.42513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 -0.00000 0.00000 -0.00000 -0.00000 3.29674 R2 3.24141 0.00000 0.00000 0.00000 0.00000 3.24141 R3 2.55382 0.00000 -0.00000 0.00000 0.00000 2.55382 R4 2.53298 0.00000 0.00000 0.00000 0.00000 2.53298 R5 2.65966 0.00000 0.00000 0.00000 0.00000 2.65966 R6 1.83936 -0.00000 0.00000 -0.00000 0.00000 1.83936 R7 2.54935 -0.00000 -0.00000 -0.00000 -0.00000 2.54935 R8 2.74179 -0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 -0.00000 -0.00000 -0.00000 2.53494 R10 2.44973 -0.00000 -0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 -0.00000 -0.00000 -0.00000 -0.00000 2.60906 R12 2.49821 0.00000 0.00000 0.00000 0.00000 2.49821 R13 2.49983 -0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 0.00000 -0.00000 0.00000 -0.00000 2.56158 R15 2.18839 -0.00000 -0.00000 -0.00000 -0.00000 2.18839 R16 2.93960 0.00000 0.00000 0.00000 0.00000 2.93960 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 2.89271 R20 2.84883 0.00000 0.00000 -0.00000 0.00000 2.84883 R21 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 R22 2.06496 -0.00000 0.00000 -0.00000 -0.00000 2.06496 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63360 0.00000 -0.00000 0.00000 0.00000 2.63360 R25 2.63709 0.00000 0.00000 0.00000 0.00000 2.63709 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00000 2.06072 R27 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 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 2.63072 -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 2.78744 -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 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R40 2.64820 -0.00000 -0.00000 -0.00000 -0.00000 2.64820 R41 2.64724 -0.00000 -0.00000 -0.00000 -0.00000 2.64724 R42 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R45 2.62064 -0.00000 -0.00000 -0.00000 -0.00000 2.62064 R46 2.04760 -0.00000 0.00000 -0.00000 0.00000 2.04760 R47 2.64605 0.00000 0.00000 0.00000 0.00000 2.64605 R48 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R49 2.64408 0.00000 0.00000 0.00000 0.00000 2.64408 R50 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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=-2.945790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550573 2.613064 2 9 0 -3.555509 -0.924502 1.740370 3 9 0 -6.938734 -0.986755 -1.491343 4 8 0 -0.783480 0.306945 -1.221737 5 7 0 -2.203943 2.004662 0.784570 6 7 0 1.569244 -1.036894 0.238649 7 7 0 -1.994787 2.742642 -0.325202 8 7 0 -3.829924 3.466254 0.764818 9 7 0 8.696931 0.780175 -1.731246 10 6 0 -1.506683 -0.179440 -0.116627 11 6 0 -0.867546 -1.537789 0.291035 12 6 0 -1.387871 0.834090 1.047030 13 6 0 -2.976267 -0.397494 -0.489794 14 6 0 -0.783495 -2.491103 -0.903682 15 6 0 0.498766 -1.349442 0.899626 16 6 0 -3.934638 -0.764446 0.453127 17 6 0 -3.420277 -0.237459 -1.803048 18 6 0 2.669161 -0.932609 1.066607 19 6 0 -5.270055 -0.968567 0.152848 20 6 0 -4.752030 -0.433256 -2.158137 21 6 0 -3.306805 2.438545 1.412968 22 6 0 2.416283 -1.173661 2.389633 23 6 0 -5.651807 -0.795542 -1.168971 24 6 0 3.973953 -0.574161 0.479408 25 6 0 -2.993644 3.608028 -0.292534 26 6 0 5.158122 -0.666333 1.223106 27 6 0 4.034361 -0.132108 -0.848504 28 6 0 6.375390 -0.316859 0.660551 29 6 0 5.247182 0.218374 -1.422440 30 6 0 6.421055 0.127668 -0.666456 31 6 0 7.681723 0.489090 -1.256175 32 1 0 -1.519435 -1.969357 1.057728 33 1 0 -0.343563 1.144346 1.131963 34 1 0 -1.718982 0.407356 1.993654 35 1 0 -0.125216 -2.073251 -1.666067 36 1 0 -1.773570 -2.651009 -1.336584 37 1 0 -0.383521 -3.455327 -0.583068 38 1 0 -1.026595 1.241786 -1.341631 39 1 0 -2.695064 0.039500 -2.559111 40 1 0 -5.980302 -1.249141 0.920327 41 1 0 -5.093592 -0.310038 -3.178667 42 1 0 -3.674884 1.985472 2.323025 43 1 0 3.095588 -1.143329 3.228596 44 1 0 -3.115184 4.364812 -1.054111 45 1 0 5.135375 -1.024785 2.246405 46 1 0 3.117520 -0.064959 -1.422048 47 1 0 7.289580 -0.391385 1.238455 48 1 0 5.290860 0.562646 -2.449604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531220 4.239656 6.295513 0.000000 5 N 4.975506 3.364563 6.045378 2.987512 0.000000 6 N 2.561245 5.341431 8.682227 3.077977 4.877092 7 N 5.885784 4.488919 6.301658 2.864203 1.349057 8 N 7.045054 4.506189 5.880837 4.817515 2.186425 9 N 9.345237 12.848360 15.737014 9.505880 11.254233 10 C 3.802579 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387172 3.818180 12 C 3.569799 2.876112 6.369528 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953231 4.138757 6.363597 2.816066 5.007971 15 C 1.744557 4.162279 7.820784 2.981267 4.309047 16 C 5.225260 1.351425 3.585384 3.725968 3.282242 17 C 6.219612 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261034 9.942720 4.323627 5.696864 19 C 6.536648 2.337056 2.342687 4.862691 4.317430 20 C 7.373751 4.107473 2.352159 4.144168 4.593007 21 C 5.820241 3.388087 5.775691 4.225228 1.341433 22 C 1.715279 6.012149 10.129820 5.047046 5.833048 23 C 7.480531 3.588225 1.340398 4.991880 4.852343 24 C 3.981055 7.642354 11.096884 5.128686 6.701482 25 C 7.009124 4.999222 6.173565 4.079876 2.086759 26 C 4.698480 8.732788 12.401807 6.498243 7.843885 27 C 4.972889 8.058306 11.025084 4.852182 6.793318 28 C 6.073749 10.007897 13.503529 7.428430 8.888746 29 C 6.290311 9.423211 12.245555 6.034651 7.973768 30 C 6.755957 10.316575 13.431542 7.228126 8.945344 31 C 8.189652 11.715498 14.696638 8.467233 10.207252 32 H 2.789401 2.388163 6.068943 3.304412 4.041781 33 H 3.266419 3.868707 7.410776 2.536665 2.078904 34 H 3.217476 2.282725 6.429196 3.350222 2.061178 35 H 4.400463 4.968938 6.901813 2.509197 5.191926 36 H 4.818617 3.952692 5.428868 3.121371 5.134178 37 H 3.891814 4.675997 7.063259 3.836998 5.915729 38 H 5.159587 4.537283 6.319983 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348243 3.909381 40 H 6.954116 2.580209 2.608369 5.832392 4.986638 41 H 8.326053 5.190393 2.590282 4.773605 5.423574 42 H 5.677799 2.970132 5.834059 4.872679 2.128586 43 H 2.451420 6.819076 11.090083 6.079139 6.630848 44 H 7.964974 5.998321 6.591659 4.683078 3.127525 45 H 4.424147 8.706181 12.639474 6.988158 8.073419 46 H 4.904787 7.434313 10.098650 3.923804 6.121312 47 H 6.774656 10.869779 14.500040 8.468442 9.801736 48 H 7.116455 9.900795 12.364541 6.202472 8.289232 6 7 8 9 10 6 N 0.000000 7 N 5.225432 0.000000 8 N 7.050263 2.253771 0.000000 9 N 7.614864 10.960889 13.052489 0.000000 10 C 3.212907 2.969902 4.411970 10.375047 0.000000 11 C 2.488290 4.469062 5.834432 10.046980 1.555570 12 C 3.591461 2.427744 3.601604 10.460639 1.547727 13 C 4.647701 3.294063 4.151064 11.797952 1.531821 14 C 2.992495 5.403143 6.895993 10.063032 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534462 16 C 5.514793 4.082705 4.243458 12.911773 2.561604 17 C 5.450041 3.618985 4.525399 12.160077 2.551318 18 C 1.380655 6.098936 7.853609 6.862625 4.405109 19 C 6.840178 4.972825 4.702778 14.201571 3.854647 20 C 6.787301 4.587850 4.959851 13.510337 3.842455 21 C 6.101930 2.198886 1.322851 12.519024 3.526180 22 C 2.315796 6.493482 7.948832 7.761808 4.760197 23 C 7.360925 5.157954 5.022121 14.445945 4.320771 24 C 2.460633 6.875642 8.792435 5.387740 5.527064 25 C 6.532794 1.321996 1.355529 12.113471 4.072703 26 C 3.739855 8.073566 9.903195 4.831538 6.815539 27 C 2.842067 6.699901 8.797613 4.832293 5.589370 28 C 4.878063 8.966166 10.884450 3.509093 7.921488 29 C 4.226363 7.747385 9.885680 3.508811 6.890435 30 C 5.071045 8.819351 10.875535 2.595988 7.952714 31 C 6.474992 9.978980 12.060925 1.158047 9.282904 32 H 3.328711 4.933700 5.913545 10.941318 2.140811 33 H 3.035564 2.721107 4.204850 9.490054 2.159684 34 H 3.997291 3.302533 3.914456 11.068204 2.200611 35 H 2.751940 5.337231 7.093671 9.272355 2.809935 36 H 4.032509 5.492112 6.787148 11.025433 2.769147 37 H 3.215171 6.409173 7.848743 10.085256 3.494352 38 H 3.798427 2.055017 4.152594 9.742272 1.936750 39 H 5.212523 3.575991 4.907041 11.446026 2.725052 40 H 7.583230 5.776678 5.184907 15.052247 4.715167 41 H 7.523280 5.202279 5.604311 13.909066 4.717950 42 H 6.401577 3.226319 2.155171 13.074849 3.916610 43 H 3.358696 7.324082 8.676472 7.724957 5.770659 44 H 7.265915 2.101911 2.150991 12.362613 4.910843 45 H 4.092496 8.464389 10.136129 5.635981 7.100385 46 H 2.469763 5.934760 8.094370 5.651521 4.806296 47 H 5.842819 9.923035 11.779180 3.488884 8.902551 48 H 4.861652 7.895957 10.097136 3.487790 7.224962 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840830 4.494068 17 C 3.548588 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425057 5.880441 4.269869 2.216360 19 C 4.441305 4.372698 2.449608 4.854234 5.829411 20 C 4.723097 4.816308 2.436798 4.643022 6.144930 21 C 4.797912 2.527942 3.431163 6.002948 5.393954 22 C 3.914108 4.506134 6.162234 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161954 6.512714 24 C 4.940059 5.572659 7.019695 5.312337 3.585327 25 C 5.598239 3.473855 4.010414 6.515954 6.180184 26 C 6.159291 6.718058 8.317125 6.569309 4.720262 27 C 5.225245 5.824706 7.024814 5.364666 4.127747 28 C 7.354410 7.857626 9.422488 7.643546 5.971440 29 C 6.588627 7.106428 8.299050 6.631700 5.513392 30 C 7.537523 8.025858 9.413642 7.669406 6.301427 31 C 8.921440 9.363830 10.722225 8.981410 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897596 4.203660 3.033421 35 H 2.160560 4.172269 3.510024 1.090488 2.737889 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449987 2.685905 3.766345 3.750256 39 H 3.735102 3.917190 2.133568 3.577497 4.908418 40 H 5.159419 5.044435 3.426072 5.645908 6.479877 41 H 5.604076 5.735670 3.423559 5.339432 6.999092 42 H 4.942013 2.860816 3.752138 6.229886 5.528749 43 H 4.948868 5.363844 7.158918 5.825762 3.494291 44 H 6.457708 4.456949 4.797636 7.243132 7.037785 45 H 6.334170 6.888153 8.583647 6.863393 4.839149 46 H 4.580899 5.215667 6.173646 4.623072 3.727994 47 H 8.291595 8.765649 10.410307 8.612323 6.866428 48 H 7.060375 7.543579 8.550328 6.972306 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767527 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402149 4.185287 6.869994 4.129245 4.805071 22 C 6.652196 7.247102 1.368375 8.007813 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745813 1.475049 9.258180 9.116977 25 C 4.534314 4.153485 7.384579 5.130852 4.785851 26 C 9.125830 9.106617 2.508051 10.487310 10.473692 27 C 8.099324 7.516242 2.484396 9.395453 8.888560 28 C 10.321823 10.101026 3.778910 11.674711 11.479461 29 C 9.422818 8.687778 3.763815 10.700590 10.047393 30 C 10.454172 9.913475 4.266662 11.770941 11.286167 31 C 11.808171 11.139181 5.704587 13.109487 12.500498 32 H 2.765964 3.846649 4.315005 3.985917 4.811555 33 H 4.123121 4.471000 3.659853 5.449164 5.722601 34 H 2.942019 4.210123 4.680890 4.229876 5.209930 35 H 4.551445 3.774430 4.071501 5.567598 4.933469 36 H 3.381183 2.958793 5.335362 4.156251 3.803235 37 H 4.574383 4.589653 4.290035 5.532067 5.540544 38 H 3.962680 2.851453 4.917949 5.012592 4.165490 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335571 4.693689 7.095117 3.997572 5.204930 43 H 7.567751 8.282182 2.213694 8.914861 9.544957 44 H 5.408563 4.672781 8.125193 5.877512 5.188409 45 H 9.249257 9.498270 2.735439 10.614099 10.840233 46 H 7.330654 6.551161 2.673434 8.581854 7.912476 47 H 11.257841 11.134427 4.655182 12.619672 12.511553 48 H 9.762010 8.771666 4.633878 10.984093 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837810 0.000000 23 C 4.756549 8.826139 0.000000 24 C 7.934569 2.536670 9.768389 0.000000 25 C 2.091530 7.702329 5.217797 8.162966 0.000000 26 C 9.018387 3.022556 11.072185 1.401369 9.328376 27 C 8.100323 3.766768 9.714150 1.400860 7.980638 28 C 10.094716 4.404357 12.174965 2.421965 10.202544 29 C 9.281131 4.948095 10.948983 2.422034 8.982073 30 C 10.212513 5.203012 12.118533 2.791751 10.044365 31 C 11.474861 6.616759 13.395555 4.229693 11.163325 32 H 4.769747 4.230483 4.838649 5.697222 5.924839 33 H 3.245723 3.817282 6.102042 4.692552 3.888682 34 H 2.642746 4.444866 5.188090 5.972088 4.134697 35 H 6.321334 4.870030 5.694107 4.863489 6.510867 36 H 5.984513 5.798458 4.302508 6.375355 6.461746 37 H 6.875135 4.677805 5.930648 5.330812 7.535790 38 H 3.770863 5.622288 5.056985 5.623107 3.250998 39 H 4.680497 7.217180 3.372257 7.354248 4.238032 40 H 4.581410 8.524506 2.163060 9.986852 5.829516 41 H 5.641846 9.388825 2.141541 9.781188 5.300074 42 H 1.081185 6.861987 4.882243 8.273775 3.152447 43 H 7.557577 1.079923 9.796759 2.941686 8.488374 44 H 3.135873 8.551677 5.751252 8.775022 1.080506 45 H 9.162951 2.726928 11.317272 2.161999 9.694850 46 H 7.454985 4.031112 8.803346 2.146696 7.218930 47 H 10.969154 5.068154 13.169607 3.406309 11.139296 48 H 9.610323 5.890345 11.100751 3.406712 9.086270 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805511 6.152549 8.075690 7.531567 8.391764 33 H 5.792702 4.971700 6.892146 6.216013 7.073047 34 H 7.002936 6.439709 8.235321 7.760983 8.568233 35 H 6.183882 4.662460 7.124321 5.845815 6.978319 36 H 7.651098 6.349421 8.708751 7.584964 8.678824 37 H 6.461467 5.534611 7.555094 6.775355 7.690713 38 H 6.962005 5.267261 7.824800 6.357215 7.560728 39 H 8.745049 6.945559 9.631529 8.025165 9.310936 40 H 11.157770 10.230836 12.393537 11.562809 12.578042 41 H 11.162445 9.422359 12.094510 10.502149 11.793637 42 H 9.287835 8.600884 10.443781 9.836381 10.691885 43 H 2.916087 4.304255 4.246765 5.302427 5.276893 44 H 9.947146 8.448702 10.720499 9.341187 10.442390 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149173 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398676 3.329164 0.000000 34 H 9.946925 2.562137 1.782539 0.000000 35 H 8.226901 3.061650 4.269611 4.699687 0.000000 36 H 9.963395 2.502391 4.747985 4.521843 1.777480 37 H 9.003313 2.488095 4.909167 4.831488 1.774752 38 H 8.741204 4.038719 2.568013 3.507107 3.450682 39 H 10.467926 4.301061 4.513786 4.670730 3.444613 40 H 13.943082 4.520722 6.127512 4.696261 6.453729 41 H 12.943849 5.785756 6.577198 6.217359 5.484672 42 H 12.000931 4.678419 3.636457 2.534657 6.707177 43 H 6.618957 5.166569 4.632180 5.206707 5.932627 44 H 11.473240 6.864981 4.778305 5.186492 7.124819 45 H 4.587349 6.825808 5.997155 7.006934 6.639318 46 H 4.600699 5.592617 4.468163 5.939853 3.822056 47 H 2.674357 8.951056 7.786827 9.075379 8.139049 48 H 2.673183 8.067994 6.701695 8.300876 6.074189 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801232 0.000000 39 H 3.095571 4.632687 2.389882 0.000000 40 H 4.975487 6.200921 5.988354 4.955792 0.000000 41 H 4.460489 6.230148 4.724756 2.501792 4.297665 42 H 6.205214 6.991476 4.582161 5.346223 4.212509 43 H 6.842709 5.654938 6.600617 8.272139 9.365420 44 H 7.148528 8.296893 3.768045 4.598896 6.604830 45 H 7.950844 6.661205 7.482060 9.248862 11.196745 46 H 5.533327 4.945277 4.346002 5.923677 9.468863 47 H 9.689035 8.460624 8.859055 10.691131 13.301381 48 H 7.840444 7.199074 6.449735 8.003790 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127863 0.000000 43 H 10.431206 7.513238 0.000000 44 H 5.502913 4.168881 9.341032 0.000000 45 H 11.600604 9.310648 2.267043 10.392925 0.000000 46 H 8.400483 8.022879 4.774082 7.655380 4.295411 47 H 13.147643 11.271433 4.702728 11.667750 2.461252 48 H 10.446528 10.256071 6.322304 9.330887 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6613503078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-100102.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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2232. 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 4.00D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1537 403. Error on total polarization charges = 0.01058 SCF Done: E(RM062X) = -1794.88240012 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 0.000000831 -0.000003123 -0.000001965 2 9 0.000000440 -0.000002403 -0.000000198 3 9 -0.000000381 0.000001273 0.000000601 4 8 -0.000000340 0.000001357 0.000000655 5 7 -0.000000011 -0.000001186 0.000003203 6 7 0.000000087 -0.000000206 -0.000001639 7 7 -0.000000283 0.000000167 0.000004007 8 7 -0.000000125 -0.000001313 0.000005135 9 7 -0.000000568 0.000002731 -0.000001076 10 6 -0.000000056 -0.000000040 0.000000278 11 6 0.000000109 -0.000000457 -0.000001585 12 6 0.000000204 -0.000001330 0.000001479 13 6 -0.000000254 0.000000300 0.000000314 14 6 -0.000000053 0.000001013 -0.000002763 15 6 0.000000372 -0.000001046 -0.000001688 16 6 0.000000319 -0.000000839 0.000000076 17 6 -0.000000311 0.000001921 0.000000849 18 6 0.000000181 -0.000001087 -0.000001601 19 6 0.000000170 -0.000000607 0.000000309 20 6 -0.000000466 0.000002284 0.000000700 21 6 0.000000312 -0.000002017 0.000003869 22 6 0.000000704 -0.000002853 -0.000001818 23 6 -0.000000245 0.000000967 0.000000579 24 6 0.000000193 -0.000000297 -0.000001600 25 6 -0.000000413 0.000000313 0.000005381 26 6 0.000000464 -0.000001113 -0.000001926 27 6 -0.000000244 0.000001312 -0.000001159 28 6 0.000000167 -0.000000325 -0.000001810 29 6 -0.000000362 0.000002079 -0.000000954 30 6 -0.000000284 0.000001237 -0.000001273 31 6 -0.000000121 0.000002165 -0.000001315 32 1 0.000000443 -0.000001426 -0.000001944 33 1 0.000000212 -0.000001435 0.000001617 34 1 0.000000462 -0.000002578 0.000001004 35 1 -0.000000257 0.000002010 -0.000002395 36 1 -0.000000111 0.000001481 -0.000002684 37 1 0.000000120 0.000000661 -0.000004023 38 1 -0.000000417 0.000001547 0.000001867 39 1 -0.000000642 0.000002900 0.000000827 40 1 0.000000307 -0.000001600 0.000000075 41 1 -0.000000794 0.000003480 0.000000971 42 1 0.000000405 -0.000003148 0.000003427 43 1 0.000000875 -0.000003749 -0.000002112 44 1 -0.000000580 0.000001019 0.000006221 45 1 0.000000614 -0.000002346 -0.000002431 46 1 -0.000000362 0.000001909 -0.000000752 47 1 0.000000334 -0.000000942 -0.000002187 48 1 -0.000000645 0.000003338 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000060 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -2.68D-11 DEPred=-2.95D-11 R= 9.11D-01 Trust test= 9.11D-01 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00233 0.00323 0.00442 0.00481 0.00615 Eigenvalues --- 0.00938 0.00964 0.01315 0.01500 0.01545 Eigenvalues --- 0.01616 0.01839 0.01944 0.02077 0.02098 Eigenvalues --- 0.02148 0.02155 0.02178 0.02187 0.02199 Eigenvalues --- 0.02202 0.02209 0.02216 0.02239 0.02266 Eigenvalues --- 0.02271 0.02283 0.02304 0.02311 0.02481 Eigenvalues --- 0.02505 0.02714 0.02860 0.02914 0.04103 Eigenvalues --- 0.04904 0.05158 0.05375 0.05637 0.05711 Eigenvalues --- 0.05775 0.05839 0.06458 0.07314 0.07884 Eigenvalues --- 0.08115 0.08437 0.08858 0.09280 0.12334 Eigenvalues --- 0.14355 0.14976 0.15301 0.15970 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16017 Eigenvalues --- 0.16036 0.16053 0.16108 0.16323 0.17292 Eigenvalues --- 0.17651 0.20339 0.20575 0.21189 0.22054 Eigenvalues --- 0.22486 0.22774 0.23115 0.23749 0.24114 Eigenvalues --- 0.24276 0.24688 0.24932 0.25001 0.25200 Eigenvalues --- 0.25545 0.25962 0.26703 0.27024 0.27942 Eigenvalues --- 0.28769 0.29330 0.30524 0.31256 0.32095 Eigenvalues --- 0.32604 0.33730 0.34133 0.34402 0.34567 Eigenvalues --- 0.34579 0.34716 0.35017 0.35081 0.35266 Eigenvalues --- 0.35469 0.35484 0.35570 0.35626 0.35667 Eigenvalues --- 0.35708 0.35894 0.35947 0.36495 0.36681 Eigenvalues --- 0.37515 0.40275 0.41275 0.42280 0.42812 Eigenvalues --- 0.43175 0.43414 0.44450 0.46066 0.46319 Eigenvalues --- 0.46732 0.46973 0.47316 0.47540 0.47712 Eigenvalues --- 0.48148 0.49519 0.50673 0.51375 0.52406 Eigenvalues --- 0.52968 0.53434 0.55702 0.56566 0.60822 Eigenvalues --- 0.63837 0.66097 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-7.51150085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32855290D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29674 0.00000 0.00000 0.00000 0.00000 3.29674 R2 3.24141 -0.00000 0.00000 -0.00000 -0.00000 3.24141 R3 2.55382 -0.00000 0.00000 -0.00000 -0.00000 2.55382 R4 2.53298 0.00000 0.00000 -0.00000 -0.00000 2.53298 R5 2.65966 0.00000 0.00000 -0.00000 -0.00000 2.65966 R6 1.83936 0.00000 0.00000 -0.00000 -0.00000 1.83936 R7 2.54935 -0.00000 0.00000 0.00000 0.00000 2.54935 R8 2.74179 0.00000 0.00000 -0.00000 -0.00000 2.74179 R9 2.53494 -0.00000 0.00000 0.00000 0.00000 2.53494 R10 2.44973 -0.00000 0.00000 -0.00000 -0.00000 2.44973 R11 2.60906 0.00000 0.00000 0.00000 0.00000 2.60906 R12 2.49821 0.00000 0.00000 -0.00000 -0.00000 2.49821 R13 2.49983 0.00000 0.00000 -0.00000 -0.00000 2.49983 R14 2.56158 -0.00000 0.00000 0.00000 0.00000 2.56158 R15 2.18839 -0.00000 0.00000 0.00000 0.00000 2.18839 R16 2.93960 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-0.00000 -0.00000 -2.25663 D66 0.88163 -0.00000 0.00000 0.00000 0.00000 0.88163 D67 -0.17298 -0.00000 0.00000 0.00000 0.00000 -0.17298 D68 2.96528 -0.00000 0.00000 0.00000 0.00000 2.96528 D69 0.00760 -0.00000 0.00000 -0.00000 -0.00000 0.00760 D70 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D71 -3.13517 0.00000 0.00000 0.00000 0.00000 -3.13517 D72 -0.00234 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D73 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D74 0.00766 0.00000 0.00000 0.00000 0.00000 0.00766 D75 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 D76 -3.13276 -0.00000 0.00000 0.00000 0.00000 -3.13276 D77 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13595 D78 -0.00401 -0.00000 0.00000 -0.00000 -0.00000 -0.00401 D79 0.00300 -0.00000 0.00000 0.00000 0.00000 0.00300 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D82 -3.13967 -0.00000 0.00000 0.00000 0.00000 -3.13967 D83 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D84 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D85 0.00516 0.00000 0.00000 -0.00000 -0.00000 0.00516 D86 -3.12664 -0.00000 0.00000 -0.00001 -0.00001 -3.12665 D87 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95717 -0.00000 0.00000 -0.00006 -0.00006 -2.95722 D90 0.18449 -0.00000 0.00000 -0.00006 -0.00006 0.18444 D91 0.19258 -0.00000 0.00000 -0.00006 -0.00006 0.19252 D92 -2.94895 -0.00000 0.00000 -0.00006 -0.00006 -2.94901 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 -0.00219 0.00000 0.00000 -0.00000 -0.00000 -0.00219 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 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14039 0.00000 0.00000 -0.00000 -0.00000 3.14039 D101 -3.13348 0.00000 0.00000 -0.00000 -0.00000 -3.13348 D102 0.02107 -0.00000 0.00000 -0.00000 -0.00000 0.02107 D103 0.00804 0.00000 0.00000 -0.00000 -0.00000 0.00804 D104 -3.12059 -0.00000 0.00000 -0.00001 -0.00001 -3.12059 D105 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D106 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D107 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D108 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D109 -0.00443 -0.00000 0.00000 0.00000 0.00000 -0.00443 D110 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D111 3.12437 -0.00000 0.00000 0.00000 0.00000 3.12438 D112 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 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 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D116 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D117 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D118 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D119 3.13410 0.00000 0.00000 0.00000 0.00000 3.13411 D120 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D121 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D122 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D123 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 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 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.987348D-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) 1.7446 -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) 1.4074 -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) 1.2963 -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) 1.158 -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) 89.4469 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4748 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1953 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.6267 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.6907 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7344 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7456 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6781 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2426 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9412 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5412 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0751 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4945 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4887 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2132 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6588 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.442 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0671 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.4939 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.8269 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4351 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8158 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5858 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5258 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9194 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.512 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.1673 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.21 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.6226 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.8866 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5304 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9292 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.0362 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.814 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6071 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.9486 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1128 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.9384 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.8632 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3819 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7531 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.8899 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.2271 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8811 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7891 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.969 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2404 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0059 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1607 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8333 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4228 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.7333 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8439 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.2964 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.5923 -DE/DX = 0.0 ! ! A56 A(8,21,42) 127.1098 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0794 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.873 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0453 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4097 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.2849 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3054 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.3475 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4843 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.1681 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.6422 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7394 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6177 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.6798 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3154 -DE/DX = 0.0 ! ! A71 A(28,26,45) 119.0007 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.6487 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.0012 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3499 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.5665 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4641 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9683 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.5861 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.5022 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9116 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.3492 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8052 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.8453 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0078 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0014 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3562 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.8154 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3508 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.142 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -166.168 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -47.0578 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 74.5282 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.5456 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8032 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.4356 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.588 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.153 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.669 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.3074 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.7424 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1365 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2755 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.979 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.4329 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2518 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.9274 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0305 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6157 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2327 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.468 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9172 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.518 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4195 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8861 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.221 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.1566 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.4151 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.5988 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.2212 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.2071 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.753 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.8694 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.4411 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.942 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.2575 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.2247 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.7304 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 72.0701 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.8971 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.6759 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -166.8754 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.1574 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.3325 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.7382 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.7342 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.1951 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.6649 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.4059 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.3747 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -57.0122 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.8931 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.9082 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.705 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.824 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.2716 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3415 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.5394 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.6798 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.5115 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.2952 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.5135 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -9.9108 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.8979 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.4356 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9336 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6321 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1341 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9356 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4391 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0026 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4939 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.677 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.23 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1721 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7349 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0802 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.8901 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5685 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4017 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2957 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1439 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8458 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.4062 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.4365 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.5675 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.0304 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.9656 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9681 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0806 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1257 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8257 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9111 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0399 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1181 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.931 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.5352 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.2072 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4608 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7968 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.633 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2021 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3631 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8018 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2535 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8784 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.0137 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6111 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0604 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8413 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8933 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0084 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0557 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.8764 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5711 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2497 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1518 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9725 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9459 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757911 -1.550573 2.613064 2 9 0 -3.555509 -0.924502 1.740370 3 9 0 -6.938734 -0.986755 -1.491343 4 8 0 -0.783480 0.306945 -1.221737 5 7 0 -2.203943 2.004662 0.784570 6 7 0 1.569244 -1.036894 0.238649 7 7 0 -1.994787 2.742642 -0.325202 8 7 0 -3.829924 3.466254 0.764818 9 7 0 8.696931 0.780175 -1.731246 10 6 0 -1.506683 -0.179440 -0.116627 11 6 0 -0.867546 -1.537789 0.291035 12 6 0 -1.387871 0.834090 1.047030 13 6 0 -2.976267 -0.397494 -0.489794 14 6 0 -0.783495 -2.491103 -0.903682 15 6 0 0.498766 -1.349442 0.899626 16 6 0 -3.934638 -0.764446 0.453127 17 6 0 -3.420277 -0.237459 -1.803048 18 6 0 2.669161 -0.932609 1.066607 19 6 0 -5.270055 -0.968567 0.152848 20 6 0 -4.752030 -0.433256 -2.158137 21 6 0 -3.306805 2.438545 1.412968 22 6 0 2.416283 -1.173661 2.389633 23 6 0 -5.651807 -0.795542 -1.168971 24 6 0 3.973953 -0.574161 0.479408 25 6 0 -2.993644 3.608028 -0.292534 26 6 0 5.158122 -0.666333 1.223106 27 6 0 4.034361 -0.132108 -0.848504 28 6 0 6.375390 -0.316859 0.660551 29 6 0 5.247182 0.218374 -1.422440 30 6 0 6.421055 0.127668 -0.666456 31 6 0 7.681723 0.489090 -1.256175 32 1 0 -1.519435 -1.969357 1.057728 33 1 0 -0.343563 1.144346 1.131963 34 1 0 -1.718982 0.407356 1.993654 35 1 0 -0.125216 -2.073251 -1.666067 36 1 0 -1.773570 -2.651009 -1.336584 37 1 0 -0.383521 -3.455327 -0.583068 38 1 0 -1.026595 1.241786 -1.341631 39 1 0 -2.695064 0.039500 -2.559111 40 1 0 -5.980302 -1.249141 0.920327 41 1 0 -5.093592 -0.310038 -3.178667 42 1 0 -3.674884 1.985472 2.323025 43 1 0 3.095588 -1.143329 3.228596 44 1 0 -3.115184 4.364812 -1.054111 45 1 0 5.135375 -1.024785 2.246405 46 1 0 3.117520 -0.064959 -1.422048 47 1 0 7.289580 -0.391385 1.238455 48 1 0 5.290860 0.562646 -2.449604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445127 0.000000 3 F 8.740846 4.679107 0.000000 4 O 4.531220 4.239656 6.295513 0.000000 5 N 4.975506 3.364563 6.045378 2.987512 0.000000 6 N 2.561245 5.341431 8.682227 3.077977 4.877092 7 N 5.885784 4.488919 6.301658 2.864203 1.349057 8 N 7.045054 4.506189 5.880837 4.817515 2.186425 9 N 9.345237 12.848360 15.737014 9.505880 11.254233 10 C 3.802579 2.863781 5.661164 1.407430 2.463459 11 C 2.834448 3.114777 6.351364 2.387172 3.818180 12 C 3.569799 2.876112 6.369528 2.406340 1.450895 13 C 4.990130 2.363660 4.129343 2.416669 2.826808 14 C 3.953231 4.138757 6.363597 2.816066 5.007971 15 C 1.744557 4.162279 7.820784 2.981267 4.309047 16 C 5.225260 1.351425 3.585384 3.725968 3.282242 17 C 6.219612 3.611942 3.610837 2.754450 3.633503 18 C 2.535012 6.261034 9.942720 4.323627 5.696864 19 C 6.536648 2.337056 2.342687 4.862691 4.317430 20 C 7.373751 4.107473 2.352159 4.144168 4.593007 21 C 5.820241 3.388087 5.775691 4.225228 1.341433 22 C 1.715279 6.012149 10.129820 5.047046 5.833048 23 C 7.480531 3.588225 1.340398 4.991880 4.852343 24 C 3.981055 7.642354 11.096884 5.128686 6.701482 25 C 7.009124 4.999222 6.173565 4.079876 2.086759 26 C 4.698480 8.732788 12.401807 6.498243 7.843885 27 C 4.972889 8.058306 11.025084 4.852182 6.793318 28 C 6.073749 10.007897 13.503529 7.428430 8.888746 29 C 6.290311 9.423211 12.245555 6.034651 7.973768 30 C 6.755957 10.316575 13.431542 7.228126 8.945344 31 C 8.189652 11.715498 14.696638 8.467233 10.207252 32 H 2.789401 2.388163 6.068943 3.304412 4.041781 33 H 3.266419 3.868707 7.410776 2.536665 2.078904 34 H 3.217476 2.282725 6.429196 3.350222 2.061178 35 H 4.400463 4.968938 6.901813 2.509197 5.191926 36 H 4.818617 3.952692 5.428868 3.121371 5.134178 37 H 3.891814 4.675997 7.063259 3.836998 5.915729 38 H 5.159587 4.537283 6.319983 0.973348 2.547324 39 H 6.418937 4.489454 4.494670 2.348243 3.909381 40 H 6.954116 2.580209 2.608369 5.832392 4.986638 41 H 8.326053 5.190393 2.590282 4.773605 5.423574 42 H 5.677799 2.970132 5.834059 4.872679 2.128586 43 H 2.451420 6.819076 11.090083 6.079139 6.630848 44 H 7.964974 5.998321 6.591659 4.683078 3.127525 45 H 4.424147 8.706181 12.639474 6.988158 8.073419 46 H 4.904787 7.434313 10.098650 3.923804 6.121312 47 H 6.774656 10.869779 14.500040 8.468442 9.801736 48 H 7.116455 9.900795 12.364541 6.202472 8.289232 6 7 8 9 10 6 N 0.000000 7 N 5.225432 0.000000 8 N 7.050263 2.253771 0.000000 9 N 7.614864 10.960889 13.052489 0.000000 10 C 3.212907 2.969902 4.411970 10.375047 0.000000 11 C 2.488290 4.469062 5.834432 10.046980 1.555570 12 C 3.591461 2.427744 3.601604 10.460639 1.547727 13 C 4.647701 3.294063 4.151064 11.797952 1.531821 14 C 2.992495 5.403143 6.895993 10.063032 2.546810 15 C 1.296341 4.946025 6.476624 8.869424 2.534462 16 C 5.514793 4.082705 4.243458 12.911773 2.561604 17 C 5.450041 3.618985 4.525399 12.160077 2.551318 18 C 1.380655 6.098936 7.853609 6.862625 4.405109 19 C 6.840178 4.972825 4.702778 14.201571 3.854647 20 C 6.787301 4.587850 4.959851 13.510337 3.842455 21 C 6.101930 2.198886 1.322851 12.519024 3.526180 22 C 2.315796 6.493482 7.948832 7.761808 4.760197 23 C 7.360925 5.157954 5.022121 14.445945 4.320771 24 C 2.460633 6.875642 8.792435 5.387740 5.527064 25 C 6.532794 1.321996 1.355529 12.113471 4.072703 26 C 3.739855 8.073566 9.903195 4.831538 6.815539 27 C 2.842067 6.699901 8.797613 4.832293 5.589370 28 C 4.878063 8.966166 10.884450 3.509093 7.921488 29 C 4.226363 7.747385 9.885680 3.508811 6.890435 30 C 5.071045 8.819351 10.875535 2.595988 7.952714 31 C 6.474992 9.978980 12.060925 1.158047 9.282904 32 H 3.328711 4.933700 5.913545 10.941318 2.140811 33 H 3.035564 2.721107 4.204850 9.490054 2.159684 34 H 3.997291 3.302533 3.914456 11.068204 2.200611 35 H 2.751940 5.337231 7.093671 9.272355 2.809935 36 H 4.032509 5.492112 6.787148 11.025433 2.769147 37 H 3.215171 6.409173 7.848743 10.085256 3.494352 38 H 3.798427 2.055017 4.152594 9.742272 1.936750 39 H 5.212523 3.575991 4.907041 11.446026 2.725052 40 H 7.583230 5.776678 5.184907 15.052247 4.715167 41 H 7.523280 5.202279 5.604311 13.909066 4.717950 42 H 6.401577 3.226319 2.155171 13.074849 3.916610 43 H 3.358696 7.324082 8.676472 7.724957 5.770659 44 H 7.265915 2.101911 2.150991 12.362613 4.910843 45 H 4.092496 8.464389 10.136129 5.635981 7.100385 46 H 2.469763 5.934760 8.094370 5.651521 4.806296 47 H 5.842819 9.923035 11.779180 3.488884 8.902551 48 H 4.861652 7.895957 10.097136 3.487790 7.224962 11 12 13 14 15 11 C 0.000000 12 C 2.543242 0.000000 13 C 2.521243 2.530144 0.000000 14 C 1.530758 3.902238 3.059861 0.000000 15 C 1.507536 2.889454 3.861676 2.489880 0.000000 16 C 3.167237 3.064973 1.393639 3.840830 4.494068 17 C 3.548588 3.660852 1.395490 3.583349 4.888747 18 C 3.670975 4.425057 5.880441 4.269869 2.216360 19 C 4.441305 4.372698 2.449608 4.854234 5.829411 20 C 4.723097 4.816308 2.436798 4.643022 6.144930 21 C 4.797912 2.527942 3.431163 6.002948 5.393954 22 C 3.914108 4.506134 6.162234 4.777045 2.434727 23 C 5.056847 5.074201 2.788950 5.161954 6.512714 24 C 4.940059 5.572659 7.019695 5.312337 3.585327 25 C 5.598239 3.473855 4.010414 6.515954 6.180184 26 C 6.159291 6.718058 8.317125 6.569309 4.720262 27 C 5.225245 5.824706 7.024814 5.364666 4.127747 28 C 7.354410 7.857626 9.422488 7.643546 5.971440 29 C 6.588627 7.106428 8.299050 6.631700 5.513392 30 C 7.537523 8.025858 9.413642 7.669406 6.301427 31 C 8.921440 9.363830 10.722225 8.981410 7.721564 32 H 1.095001 2.806553 2.643470 2.158924 2.117174 33 H 2.859295 1.092727 3.455213 4.189735 2.642438 34 H 2.721663 1.089878 2.897596 4.203660 3.033421 35 H 2.160560 4.172269 3.510024 1.090488 2.737889 36 H 2.170087 4.239846 2.691070 1.092347 3.443576 37 H 2.162241 4.697344 4.010159 1.092017 2.722418 38 H 3.227527 2.449987 2.685905 3.766345 3.750256 39 H 3.735102 3.917190 2.133568 3.577497 4.908418 40 H 5.159419 5.044435 3.426072 5.645908 6.479877 41 H 5.604076 5.735670 3.423559 5.339432 6.999092 42 H 4.942013 2.860816 3.752138 6.229886 5.528749 43 H 4.948868 5.363844 7.158918 5.825762 3.494291 44 H 6.457708 4.456949 4.797636 7.243132 7.037785 45 H 6.334170 6.888153 8.583647 6.863393 4.839149 46 H 4.580899 5.215667 6.173646 4.623072 3.727994 47 H 8.291595 8.765649 10.410307 8.612323 6.866428 48 H 7.060375 7.543579 8.550328 6.972306 6.151227 16 17 18 19 20 16 C 0.000000 17 C 2.373312 0.000000 18 C 6.634365 6.767527 0.000000 19 C 1.383897 2.789575 7.991709 0.000000 20 C 2.756178 1.392117 8.106936 2.428078 0.000000 21 C 3.402149 4.185287 6.869994 4.129245 4.805071 22 C 6.652196 7.247102 1.368375 8.007813 8.521451 23 C 2.362380 2.386050 8.617141 1.386679 1.385388 24 C 7.910924 7.745813 1.475049 9.258180 9.116977 25 C 4.534314 4.153485 7.384579 5.130852 4.785851 26 C 9.125830 9.106617 2.508051 10.487310 10.473692 27 C 8.099324 7.516242 2.484396 9.395453 8.888560 28 C 10.321823 10.101026 3.778910 11.674711 11.479461 29 C 9.422818 8.687778 3.763815 10.700590 10.047393 30 C 10.454172 9.913475 4.266662 11.770941 11.286167 31 C 11.808171 11.139181 5.704587 13.109487 12.500498 32 H 2.765964 3.846649 4.315005 3.985917 4.811555 33 H 4.123121 4.471000 3.659853 5.449164 5.722601 34 H 2.942019 4.210123 4.680890 4.229876 5.209930 35 H 4.551445 3.774430 4.071501 5.567598 4.933469 36 H 3.381183 2.958793 5.335362 4.156251 3.803235 37 H 4.574383 4.589653 4.290035 5.532067 5.540544 38 H 3.962680 2.851453 4.917949 5.012592 4.165490 39 H 3.355063 1.083638 6.547193 3.873177 2.148345 40 H 2.153589 3.872209 8.656490 1.082680 3.413394 41 H 3.839217 2.167389 8.869627 3.400558 1.083203 42 H 3.335571 4.693689 7.095117 3.997572 5.204930 43 H 7.567751 8.282182 2.213694 8.914861 9.544957 44 H 5.408563 4.672781 8.125193 5.877512 5.188409 45 H 9.249257 9.498270 2.735439 10.614099 10.840233 46 H 7.330654 6.551161 2.673434 8.581854 7.912476 47 H 11.257841 11.134427 4.655182 12.619672 12.511553 48 H 9.762010 8.771666 4.633878 10.984093 10.096357 21 22 23 24 25 21 C 0.000000 22 C 6.837810 0.000000 23 C 4.756549 8.826139 0.000000 24 C 7.934569 2.536670 9.768389 0.000000 25 C 2.091530 7.702329 5.217797 8.162966 0.000000 26 C 9.018387 3.022556 11.072185 1.401369 9.328376 27 C 8.100323 3.766768 9.714150 1.400860 7.980638 28 C 10.094716 4.404357 12.174965 2.421965 10.202544 29 C 9.281131 4.948095 10.948983 2.422034 8.982073 30 C 10.212513 5.203012 12.118533 2.791751 10.044365 31 C 11.474861 6.616759 13.395555 4.229693 11.163325 32 H 4.769747 4.230483 4.838649 5.697222 5.924839 33 H 3.245723 3.817282 6.102042 4.692552 3.888682 34 H 2.642746 4.444866 5.188090 5.972088 4.134697 35 H 6.321334 4.870030 5.694107 4.863489 6.510867 36 H 5.984513 5.798458 4.302508 6.375355 6.461746 37 H 6.875135 4.677805 5.930648 5.330812 7.535790 38 H 3.770863 5.622288 5.056985 5.623107 3.250998 39 H 4.680497 7.217180 3.372257 7.354248 4.238032 40 H 4.581410 8.524506 2.163060 9.986852 5.829516 41 H 5.641846 9.388825 2.141541 9.781188 5.300074 42 H 1.081185 6.861987 4.882243 8.273775 3.152447 43 H 7.557577 1.079923 9.796759 2.941686 8.488374 44 H 3.135873 8.551677 5.751252 8.775022 1.080506 45 H 9.162951 2.726928 11.317272 2.161999 9.694850 46 H 7.454985 4.031112 8.803346 2.146696 7.218930 47 H 10.969154 5.068154 13.169607 3.406309 11.139296 48 H 9.610323 5.890345 11.100751 3.406712 9.086270 26 27 28 29 30 26 C 0.000000 27 C 2.416568 0.000000 28 C 1.385764 2.791379 0.000000 29 C 2.790977 1.386785 2.428617 0.000000 30 C 2.407464 2.407682 1.400228 1.399185 0.000000 31 C 3.721612 3.722274 2.455585 2.455183 1.437942 32 H 6.805511 6.152549 8.075690 7.531567 8.391764 33 H 5.792702 4.971700 6.892146 6.216013 7.073047 34 H 7.002936 6.439709 8.235321 7.760983 8.568233 35 H 6.183882 4.662460 7.124321 5.845815 6.978319 36 H 7.651098 6.349421 8.708751 7.584964 8.678824 37 H 6.461467 5.534611 7.555094 6.775355 7.690713 38 H 6.962005 5.267261 7.824800 6.357215 7.560728 39 H 8.745049 6.945559 9.631529 8.025165 9.310936 40 H 11.157770 10.230836 12.393537 11.562809 12.578042 41 H 11.162445 9.422359 12.094510 10.502149 11.793637 42 H 9.287835 8.600884 10.443781 9.836381 10.691885 43 H 2.916087 4.304255 4.246765 5.302427 5.276893 44 H 9.947146 8.448702 10.720499 9.341187 10.442390 45 H 1.084503 3.404051 2.133947 3.875354 3.386131 46 H 3.394488 1.083541 3.874841 2.148427 3.394314 47 H 2.149173 3.875444 1.084099 3.409334 2.156951 48 H 3.875152 2.150580 3.409222 1.084203 2.155495 31 32 33 34 35 31 C 0.000000 32 H 9.800990 0.000000 33 H 8.398676 3.329164 0.000000 34 H 9.946925 2.562137 1.782539 0.000000 35 H 8.226901 3.061650 4.269611 4.699687 0.000000 36 H 9.963395 2.502391 4.747985 4.521843 1.777480 37 H 9.003313 2.488095 4.909167 4.831488 1.774752 38 H 8.741204 4.038719 2.568013 3.507107 3.450682 39 H 10.467926 4.301061 4.513786 4.670730 3.444613 40 H 13.943082 4.520722 6.127512 4.696261 6.453729 41 H 12.943849 5.785756 6.577198 6.217359 5.484672 42 H 12.000931 4.678419 3.636457 2.534657 6.707177 43 H 6.618957 5.166569 4.632180 5.206707 5.932627 44 H 11.473240 6.864981 4.778305 5.186492 7.124819 45 H 4.587349 6.825808 5.997155 7.006934 6.639318 46 H 4.600699 5.592617 4.468163 5.939853 3.822056 47 H 2.674357 8.951056 7.786827 9.075379 8.139049 48 H 2.673183 8.067994 6.701695 8.300876 6.074189 36 37 38 39 40 36 H 0.000000 37 H 1.773965 0.000000 38 H 3.963817 4.801232 0.000000 39 H 3.095571 4.632687 2.389882 0.000000 40 H 4.975487 6.200921 5.988354 4.955792 0.000000 41 H 4.460489 6.230148 4.724756 2.501792 4.297665 42 H 6.205214 6.991476 4.582161 5.346223 4.212509 43 H 6.842709 5.654938 6.600617 8.272139 9.365420 44 H 7.148528 8.296893 3.768045 4.598896 6.604830 45 H 7.950844 6.661205 7.482060 9.248862 11.196745 46 H 5.533327 4.945277 4.346002 5.923677 9.468863 47 H 9.689035 8.460624 8.859055 10.691131 13.301381 48 H 7.840444 7.199074 6.449735 8.003790 11.902862 41 42 43 44 45 41 H 0.000000 42 H 6.127863 0.000000 43 H 10.431206 7.513238 0.000000 44 H 5.502913 4.168881 9.341032 0.000000 45 H 11.600604 9.310648 2.267043 10.392925 0.000000 46 H 8.400483 8.022879 4.774082 7.655380 4.295411 47 H 13.147643 11.271433 4.702728 11.667750 2.461252 48 H 10.446528 10.256071 6.322304 9.330887 4.959497 46 47 48 46 H 0.000000 47 H 4.958923 0.000000 48 H 2.484586 4.301956 0.000000 Symmetry turned off 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 0.0617385 0.0598211 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96724 -25.28574 -25.27385 -19.64734 -14.86417 Alpha occ. eigenvalues -- -14.80380 -14.77397 -14.77275 -14.76424 -10.65441 Alpha occ. eigenvalues -- -10.65014 -10.63700 -10.62770 -10.62718 -10.60810 Alpha occ. eigenvalues -- -10.60692 -10.60134 -10.60009 -10.59966 -10.59076 Alpha occ. eigenvalues -- -10.58499 -10.57958 -10.57865 -10.57781 -10.57399 Alpha occ. eigenvalues -- -10.57208 -10.57062 -10.56995 -10.56659 -10.56409 Alpha occ. eigenvalues -- -10.54070 -8.31348 -6.23317 -6.23095 -6.22915 Alpha occ. eigenvalues -- -1.38242 -1.37426 -1.21471 -1.16289 -1.08834 Alpha occ. eigenvalues -- -1.02496 -1.02426 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-0.600851 5 N -0.297397 6 N -0.468415 7 N -0.329052 8 N -0.522796 9 N -0.520595 10 C 0.233194 11 C -0.127933 12 C -0.087435 13 C 0.000156 14 C -0.348035 15 C 0.040882 16 C 0.315862 17 C -0.150881 18 C 0.236507 19 C -0.220975 20 C -0.178265 21 C 0.271928 22 C -0.380998 23 C 0.348713 24 C 0.064357 25 C 0.213231 26 C -0.154817 27 C -0.147940 28 C -0.112604 29 C -0.106967 30 C 0.039027 31 C 0.260553 32 H 0.148292 33 H 0.186341 34 H 0.174322 35 H 0.150867 36 H 0.133035 37 H 0.138153 38 H 0.359907 39 H 0.161848 40 H 0.180375 41 H 0.165978 42 H 0.200950 43 H 0.203153 44 H 0.175496 45 H 0.156925 46 H 0.164052 47 H 0.172869 48 H 0.171782 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.296380 2 F -0.303990 3 F -0.305190 4 O -0.240944 5 N -0.297397 6 N -0.468415 7 N -0.329052 8 N -0.522796 9 N -0.520595 10 C 0.233194 11 C 0.020360 12 C 0.273228 13 C 0.000156 14 C 0.074021 15 C 0.040882 16 C 0.315862 17 C 0.010967 18 C 0.236507 19 C -0.040599 20 C -0.012287 21 C 0.472878 22 C -0.177845 23 C 0.348713 24 C 0.064357 25 C 0.388727 26 C 0.002108 27 C 0.016111 28 C 0.060265 29 C 0.064815 30 C 0.039027 31 C 0.260553 Electronic spatial extent (au): = 17393.4744 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7983 Y= -3.1452 Z= 5.2983 Tot= 7.8095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.8709 YY= -190.4494 ZZ= -165.7040 XY= -1.9937 XZ= 27.1445 YZ= -6.8654 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8628 YY= 12.5587 ZZ= 37.3041 XY= -1.9937 XZ= 27.1445 YZ= -6.8654 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -588.5839 YYY= 16.9363 ZZZ= -36.8653 XYY= 12.8453 XXY= -132.4318 XXZ= 229.5104 XZZ= -29.8191 YZZ= 13.9894 YYZ= -36.8005 XYZ= 22.7530 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25948.5977 YYYY= -2681.5007 ZZZZ= -1981.8406 XXXY= -333.3794 XXXZ= 1768.3961 YYYX= 488.5940 YYYZ= 20.8771 ZZZX= 94.5038 ZZZY= 110.2496 XXYY= -3855.1427 XXZZ= -3460.7719 YYZZ= -788.9815 XXYZ= 17.1214 YYXZ= 71.8346 ZZXY= 19.4993 N-N= 3.107661350308D+03 E-N=-1.041543816164D+04 KE= 1.782434539757D+03 A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Jun 14 13:47:14 2023. Job cpu time: 2 days 2 hours 30 minutes 44.5 seconds. Elapsed time: 0 days 12 hours 38 minutes 38.7 seconds. File lengths (MBytes): RWF= 304 Int= 0 D2E= 0 Chk= 29 Scr= 1